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 2a0q_1_B DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YANIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGXXX XXXXXXXSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQF 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 0.000 176.144 176.117 0.044 0.000 1.063 16 I CA 0.000 61.326 61.300 0.044 0.000 1.566 16 I CB 0.000 38.000 38.000 -0.001 0.000 1.214 17 V N 4.795 124.739 119.914 0.050 0.000 2.769 17 V HA 0.545 4.664 4.120 -0.001 0.000 0.312 17 V C 0.427 176.551 176.094 0.049 0.000 1.061 17 V CA -0.432 61.895 62.300 0.046 0.000 0.931 17 V CB 2.133 33.985 31.823 0.047 0.000 1.010 17 V HN 0.858 nan 8.190 nan 0.000 0.433 18 E N 1.068 121.291 120.200 0.040 0.000 2.586 18 E HA -0.191 4.158 4.350 -0.001 0.000 0.259 18 E C 0.390 177.016 176.600 0.044 0.000 1.107 18 E CA 1.049 57.473 56.400 0.040 0.000 0.754 18 E CB -1.125 28.605 29.700 0.049 0.000 1.335 18 E HN 0.993 nan 8.360 nan 0.000 0.411 19 G N -0.447 108.372 108.800 0.032 0.000 2.990 19 G HA2 0.743 4.702 3.960 -0.001 0.000 0.208 19 G HA3 0.743 4.702 3.960 -0.001 0.000 0.208 19 G C -0.156 174.747 174.900 0.006 0.000 1.334 19 G CA 0.352 45.467 45.100 0.024 0.000 1.024 19 G HN 0.350 nan 8.290 nan 0.000 0.574 20 S N -1.293 114.401 115.700 -0.010 0.000 2.671 20 S HA 0.514 4.983 4.470 -0.001 0.000 0.277 20 S C -1.748 172.828 174.600 -0.039 0.000 1.165 20 S CA -0.849 57.342 58.200 -0.015 0.000 0.822 20 S CB 1.850 65.048 63.200 -0.003 0.000 1.150 20 S HN 0.344 nan 8.310 nan 0.000 0.479 21 D N 1.567 121.949 120.400 -0.029 0.000 2.455 21 D HA 0.522 5.161 4.640 -0.001 0.000 0.241 21 D C 0.409 176.691 176.300 -0.029 0.000 1.138 21 D CA 0.436 54.413 54.000 -0.039 0.000 0.877 21 D CB 0.881 41.684 40.800 0.005 0.000 1.187 21 D HN 0.848 nan 8.370 nan 0.000 0.451 22 A N 2.812 125.600 122.820 -0.054 0.000 2.322 22 A HA 0.287 4.606 4.320 -0.001 0.000 0.269 22 A C 0.440 178.073 177.584 0.081 0.000 1.094 22 A CA -0.471 51.545 52.037 -0.035 0.000 0.807 22 A CB 0.399 19.331 19.000 -0.113 0.000 1.047 22 A HN 0.536 nan 8.150 nan 0.000 0.487 23 E N 0.308 120.512 120.200 0.008 0.000 2.349 23 E HA 0.323 4.672 4.350 -0.001 0.000 0.262 23 E C -0.501 176.060 176.600 -0.065 0.000 1.088 23 E CA -0.282 56.108 56.400 -0.017 0.000 0.899 23 E CB 0.886 30.557 29.700 -0.049 0.000 1.044 23 E HN 0.567 nan 8.360 nan 0.000 0.420 24 I N 1.758 122.212 120.570 -0.193 0.000 2.683 24 I HA -0.041 4.128 4.170 -0.001 0.000 0.286 24 I C 1.328 177.385 176.117 -0.100 0.000 1.175 24 I CA 1.040 62.193 61.300 -0.246 0.000 1.429 24 I CB 0.152 37.996 38.000 -0.260 0.000 1.371 24 I HN 0.885 nan 8.210 nan 0.000 0.569 25 G N 5.150 113.923 108.800 -0.045 0.000 2.155 25 G HA2 -0.345 3.614 3.960 -0.001 0.000 0.257 25 G HA3 -0.345 3.614 3.960 -0.001 0.000 0.257 25 G C 0.869 175.606 174.900 -0.272 0.000 0.983 25 G CA 0.594 45.615 45.100 -0.131 0.000 0.676 25 G HN 0.702 nan 8.290 nan 0.000 0.528 26 M N -0.058 119.389 119.600 -0.256 0.000 2.319 26 M HA 0.231 4.710 4.480 -0.001 0.000 0.265 26 M C 1.387 177.322 176.300 -0.609 0.000 1.068 26 M CA 1.869 56.964 55.300 -0.341 0.000 1.118 26 M CB 0.287 32.750 32.600 -0.229 0.000 1.395 26 M HN 0.368 nan 8.290 nan 0.000 0.435 27 S N 0.605 115.913 115.700 -0.654 0.000 2.204 27 S HA 0.337 4.806 4.470 -0.001 0.000 0.147 27 S C -1.985 172.016 174.600 -0.999 0.000 1.711 27 S CA -1.286 56.282 58.200 -1.052 0.000 1.274 27 S CB 0.613 63.471 63.200 -0.569 0.000 1.257 27 S HN 0.219 nan 8.310 nan 0.000 0.404 28 P HA 0.029 nan 4.420 nan 0.000 0.234 28 P C 0.630 177.757 177.300 -0.288 0.000 1.167 28 P CA 0.438 63.227 63.100 -0.518 0.000 0.763 28 P CB -0.325 31.148 31.700 -0.378 0.000 0.835 29 W N -1.085 120.200 121.300 -0.024 0.000 3.290 29 W HA 0.434 5.093 4.660 -0.002 0.000 0.287 29 W C 0.624 177.167 176.519 0.040 0.000 1.288 29 W CA -0.696 56.646 57.345 -0.006 0.000 1.725 29 W CB -1.425 28.022 29.460 -0.022 0.000 1.103 29 W HN -0.155 nan 8.180 nan 0.000 0.670 30 Q N 2.058 121.889 119.800 0.052 0.000 2.300 30 Q HA 0.293 4.633 4.340 -0.001 0.000 0.280 30 Q C -0.725 175.393 176.000 0.196 0.000 1.033 30 Q CA 0.414 56.302 55.803 0.141 0.000 0.903 30 Q CB 0.852 29.614 28.738 0.041 0.000 1.195 30 Q HN 0.116 nan 8.270 nan 0.000 0.386 31 V N 5.286 125.341 119.914 0.236 0.000 2.789 31 V HA 0.464 4.584 4.120 -0.001 0.000 0.311 31 V C -0.505 175.742 176.094 0.255 0.000 1.073 31 V CA -0.780 61.657 62.300 0.228 0.000 0.921 31 V CB 2.077 34.022 31.823 0.203 0.000 1.009 31 V HN 0.847 nan 8.190 nan 0.000 0.426 32 M N 4.755 124.508 119.600 0.255 0.000 2.268 32 M HA 0.549 5.028 4.480 -0.001 0.000 0.344 32 M C -1.063 175.377 176.300 0.233 0.000 1.106 32 M CA -0.661 54.783 55.300 0.241 0.000 1.010 32 M CB 1.784 34.550 32.600 0.276 0.000 1.649 32 M HN 0.480 nan 8.290 nan 0.000 0.443 33 L N 4.070 125.361 121.223 0.113 0.000 2.265 33 L HA 0.608 4.947 4.340 -0.001 0.000 0.289 33 L C -1.819 175.051 176.870 0.000 0.000 1.033 33 L CA 0.201 55.102 54.840 0.102 0.000 0.814 33 L CB 0.326 42.417 42.059 0.052 0.000 1.203 33 L HN 0.488 nan 8.230 nan 0.000 0.423 34 F N 4.207 124.153 119.950 -0.007 0.000 2.492 34 F HA 0.582 5.108 4.527 -0.002 0.000 0.327 34 F C 0.818 176.609 175.800 -0.015 0.000 1.079 34 F CA -0.499 57.488 58.000 -0.022 0.000 0.967 34 F CB 1.585 40.566 39.000 -0.032 0.000 1.169 34 F HN 0.542 nan 8.300 nan 0.000 0.472 35 R N 0.535 121.114 120.500 0.132 0.000 2.879 35 R HA 0.318 4.657 4.340 -0.001 0.000 0.219 35 R C -0.288 176.092 176.300 0.133 0.000 1.167 35 R CA -0.168 55.984 56.100 0.087 0.000 1.062 35 R CB 0.334 30.658 30.300 0.040 0.000 1.093 35 R HN 0.721 nan 8.270 nan 0.000 0.510 36 S N 1.837 117.555 115.700 0.030 0.000 2.499 36 S HA 0.299 4.768 4.470 -0.001 0.000 0.275 36 S C -1.806 172.803 174.600 0.015 0.000 1.257 36 S CA -1.314 56.898 58.200 0.019 0.000 1.050 36 S CB 0.791 63.993 63.200 0.004 0.000 0.937 36 S HN 0.530 nan 8.310 nan 0.000 0.490 37 P HA 0.126 nan 4.420 nan 0.000 0.270 37 P C -0.626 176.702 177.300 0.046 0.000 1.223 37 P CA -0.489 62.624 63.100 0.022 0.000 0.785 37 P CB 0.413 32.122 31.700 0.015 0.000 0.923 38 Q N 0.957 120.793 119.800 0.061 0.000 2.274 38 Q HA 0.072 4.412 4.340 -0.001 0.000 0.280 38 Q C -0.236 175.855 176.000 0.152 0.000 1.047 38 Q CA 0.589 56.470 55.803 0.131 0.000 0.907 38 Q CB 0.252 29.047 28.738 0.095 0.000 1.171 38 Q HN 0.457 nan 8.270 nan 0.000 0.381 39 E N 4.308 124.622 120.200 0.191 0.000 2.343 39 E HA 0.154 4.503 4.350 -0.001 0.000 0.286 39 E C -1.852 174.538 176.600 -0.350 0.000 0.915 39 E CA -0.804 55.589 56.400 -0.012 0.000 0.784 39 E CB 0.937 30.619 29.700 -0.030 0.000 1.251 39 E HN 0.552 nan 8.360 nan 0.000 0.407 40 L N 6.230 127.040 121.223 -0.687 0.000 2.456 40 L HA 0.197 4.537 4.340 -0.001 0.000 0.277 40 L C -0.159 176.412 176.870 -0.500 0.000 1.124 40 L CA 0.540 54.688 54.840 -1.154 0.000 0.880 40 L CB 0.254 41.773 42.059 -0.901 0.000 1.192 40 L HN 0.835 nan 8.230 nan 0.000 0.463 41 L N 3.910 124.898 121.223 -0.392 0.000 2.168 41 L HA 0.182 4.521 4.340 -0.001 0.000 0.203 41 L C 0.567 177.366 176.870 -0.119 0.000 1.078 41 L CA 0.304 55.035 54.840 -0.181 0.000 0.780 41 L CB -0.011 41.977 42.059 -0.117 0.000 0.939 41 L HN 0.626 nan 8.230 nan 0.000 0.451 42 c N -2.127 116.406 118.600 -0.111 0.000 3.284 42 c HA 0.608 5.177 4.570 -0.001 0.000 0.348 42 c C 0.375 174.485 174.090 0.032 0.000 1.448 42 c CA -1.023 55.288 56.329 -0.030 0.000 1.223 42 c CB 0.954 43.434 42.510 -0.050 0.000 1.588 42 c HN 0.407 nan 8.230 nan 0.000 0.451 43 G N -0.063 108.796 108.800 0.098 0.000 2.531 43 G HA2 0.892 4.851 3.960 -0.001 0.000 0.313 43 G HA3 0.892 4.851 3.960 -0.001 0.000 0.313 43 G C -0.668 174.320 174.900 0.147 0.000 1.238 43 G CA 0.399 45.600 45.100 0.169 0.000 0.994 43 G HN 1.708 nan 8.290 nan 0.000 0.493 44 A N -1.134 121.796 122.820 0.184 0.000 2.483 44 A HA 0.824 5.143 4.320 -0.001 0.000 0.294 44 A C -0.497 177.218 177.584 0.217 0.000 1.077 44 A CA 0.186 52.332 52.037 0.182 0.000 0.633 44 A CB 0.911 20.011 19.000 0.167 0.000 1.318 44 A HN 2.161 nan 8.150 nan 0.000 0.455 45 S N -0.703 115.129 115.700 0.220 0.000 2.546 45 S HA 0.676 5.145 4.470 -0.001 0.000 0.274 45 S C -1.310 173.429 174.600 0.231 0.000 1.121 45 S CA -0.566 57.783 58.200 0.248 0.000 0.887 45 S CB 1.410 64.748 63.200 0.230 0.000 1.094 45 S HN 1.887 nan 8.310 nan 0.000 0.474 46 L N 3.202 124.575 121.223 0.249 0.000 2.265 46 L HA 0.560 4.899 4.340 -0.001 0.000 0.288 46 L C 0.544 177.512 176.870 0.164 0.000 1.058 46 L CA -0.376 54.591 54.840 0.211 0.000 0.809 46 L CB 0.470 42.645 42.059 0.192 0.000 1.179 46 L HN 0.861 nan 8.230 nan 0.000 0.429 47 I N 1.123 121.797 120.570 0.173 0.000 4.057 47 I HA 0.405 4.574 4.170 -0.001 0.000 0.334 47 I C 0.358 176.561 176.117 0.143 0.000 1.308 47 I CA 0.259 61.631 61.300 0.121 0.000 1.125 47 I CB 0.008 38.080 38.000 0.120 0.000 1.034 47 I HN 0.603 nan 8.210 nan 0.000 0.401 48 S N 0.499 116.340 115.700 0.236 0.000 2.683 48 S HA 0.165 4.635 4.470 -0.001 0.000 0.269 48 S C -0.147 174.710 174.600 0.427 0.000 1.165 48 S CA -0.008 58.385 58.200 0.321 0.000 0.840 48 S CB 0.855 64.264 63.200 0.349 0.000 1.169 48 S HN 0.264 nan 8.310 nan 0.000 0.490 49 D N -0.197 120.468 120.400 0.442 0.000 2.363 49 D HA 0.067 4.706 4.640 -0.001 0.000 0.226 49 D C 1.041 177.418 176.300 0.128 0.000 1.020 49 D CA 0.386 54.556 54.000 0.282 0.000 0.892 49 D CB -0.102 40.630 40.800 -0.113 0.000 0.900 49 D HN 0.455 nan 8.370 nan 0.000 0.531 50 R N -1.562 119.008 120.500 0.118 0.000 2.541 50 R HA 0.161 4.500 4.340 -0.001 0.000 0.332 50 R C -0.724 175.408 176.300 -0.280 0.000 0.951 50 R CA -0.220 55.803 56.100 -0.127 0.000 1.136 50 R CB 0.597 30.728 30.300 -0.282 0.000 1.449 50 R HN 0.082 nan 8.270 nan 0.000 0.531 51 W N 0.485 121.843 121.300 0.097 0.000 2.702 51 W HA 0.498 5.157 4.660 -0.001 0.000 0.331 51 W C -0.492 176.095 176.519 0.113 0.000 1.049 51 W CA -0.691 56.711 57.345 0.095 0.000 1.230 51 W CB 1.838 31.346 29.460 0.079 0.000 1.408 51 W HN -0.393 nan 8.180 nan 0.000 0.492 52 V N 4.665 124.803 119.914 0.374 0.000 2.540 52 V HA 0.409 4.528 4.120 -0.001 0.000 0.302 52 V C -0.865 175.407 176.094 0.297 0.000 1.035 52 V CA -1.037 61.431 62.300 0.279 0.000 0.873 52 V CB 1.598 33.545 31.823 0.207 0.000 0.992 52 V HN 0.355 nan 8.190 nan 0.000 0.428 53 L N 4.643 126.019 121.223 0.254 0.000 2.307 53 L HA 0.864 5.203 4.340 -0.001 0.000 0.282 53 L C 0.061 177.058 176.870 0.212 0.000 1.051 53 L CA 1.075 56.062 54.840 0.245 0.000 0.804 53 L CB 1.738 43.929 42.059 0.221 0.000 1.197 53 L HN 0.869 nan 8.230 nan 0.000 0.431 54 T N 2.797 117.469 114.554 0.197 0.000 2.645 54 T HA 0.811 5.160 4.350 -0.001 0.000 0.300 54 T C -1.403 173.355 174.700 0.097 0.000 1.210 54 T CA -0.037 62.145 62.100 0.137 0.000 1.034 54 T CB 1.033 69.961 68.868 0.100 0.000 1.537 54 T HN 0.858 nan 8.240 nan 0.000 0.492 55 A N 0.480 123.309 122.820 0.014 0.000 2.310 55 A HA 0.750 5.069 4.320 -0.001 0.000 0.299 55 A C 1.456 178.947 177.584 -0.155 0.000 1.147 55 A CA 0.240 52.252 52.037 -0.042 0.000 0.818 55 A CB 0.436 19.399 19.000 -0.062 0.000 1.096 55 A HN 1.203 nan 8.150 nan 0.000 0.495 56 A N 1.166 123.835 122.820 -0.251 0.000 1.933 56 A HA -0.174 4.145 4.320 -0.001 0.000 0.218 56 A C 1.811 179.160 177.584 -0.391 0.000 1.175 56 A CA 1.853 53.605 52.037 -0.475 0.000 0.628 56 A CB -1.039 17.277 19.000 -1.140 0.000 0.814 56 A HN 1.116 nan 8.150 nan 0.000 0.444 57 H N -1.530 117.392 119.070 -0.246 0.000 2.545 57 H HA -0.076 4.479 4.556 -0.001 0.000 0.282 57 H C 1.722 177.063 175.328 0.021 0.000 1.020 57 H CA 1.398 57.466 56.048 0.034 0.000 1.243 57 H CB -0.784 29.080 29.762 0.170 0.000 1.377 57 H HN 0.425 nan 8.280 nan 0.000 0.581 58 c N 1.101 119.433 118.600 -0.447 0.000 2.448 58 c HA 0.214 4.783 4.570 -0.001 0.000 0.280 58 c C 1.502 175.527 174.090 -0.109 0.000 1.398 58 c CA -0.130 56.029 56.329 -0.285 0.000 1.774 58 c CB -0.684 41.676 42.510 -0.250 0.000 1.888 58 c HN 0.342 nan 8.230 nan 0.000 0.519 59 L N 0.050 121.224 121.223 -0.083 0.000 2.304 59 L HA 0.450 4.789 4.340 -0.001 0.000 0.268 59 L C 0.707 177.573 176.870 -0.007 0.000 1.010 59 L CA -0.210 54.612 54.840 -0.031 0.000 0.813 59 L CB 1.204 43.255 42.059 -0.014 0.000 1.315 59 L HN 0.099 nan 8.230 nan 0.000 0.445 60 T N -3.453 111.096 114.554 -0.009 0.000 2.897 60 T HA 0.229 4.578 4.350 -0.001 0.000 0.278 60 T C 0.759 175.451 174.700 -0.014 0.000 0.981 60 T CA -0.558 61.533 62.100 -0.015 0.000 0.973 60 T CB 1.294 70.152 68.868 -0.016 0.000 1.092 60 T HN 0.538 nan 8.240 nan 0.000 0.543 61 E N 0.650 120.836 120.200 -0.024 0.000 2.118 61 E HA -0.111 4.238 4.350 -0.001 0.000 0.195 61 E C 1.855 178.446 176.600 -0.014 0.000 0.992 61 E CA 1.351 57.738 56.400 -0.023 0.000 0.804 61 E CB -0.268 29.408 29.700 -0.040 0.000 0.741 61 E HN 0.558 nan 8.360 nan 0.000 0.458 62 N N 0.846 119.537 118.700 -0.014 0.000 2.515 62 N HA -0.067 4.672 4.740 -0.001 0.000 0.185 62 N C 0.169 175.677 175.510 -0.003 0.000 1.109 62 N CA 0.575 53.619 53.050 -0.011 0.000 0.903 62 N CB 0.205 38.684 38.487 -0.014 0.000 0.969 62 N HN 0.191 nan 8.380 nan 0.000 0.450 63 D N 0.457 120.857 120.400 0.000 0.000 2.340 63 D HA 0.149 4.788 4.640 -0.001 0.000 0.220 63 D C 0.532 176.844 176.300 0.021 0.000 1.039 63 D CA 0.344 54.348 54.000 0.007 0.000 0.866 63 D CB 0.808 41.610 40.800 0.004 0.000 0.913 63 D HN 0.235 nan 8.370 nan 0.000 0.523 64 L N -0.280 120.958 121.223 0.025 0.000 2.359 64 L HA 0.557 4.896 4.340 -0.001 0.000 0.256 64 L C -0.660 176.239 176.870 0.050 0.000 1.026 64 L CA -0.896 53.972 54.840 0.048 0.000 0.828 64 L CB 2.399 44.486 42.059 0.048 0.000 1.406 64 L HN -0.327 nan 8.230 nan 0.000 0.413 65 L N 1.218 122.490 121.223 0.083 0.000 2.424 65 L HA 0.758 5.097 4.340 -0.001 0.000 0.258 65 L C -0.956 175.984 176.870 0.117 0.000 0.995 65 L CA -1.062 53.818 54.840 0.068 0.000 0.821 65 L CB 2.580 44.656 42.059 0.029 0.000 1.383 65 L HN 0.406 nan 8.230 nan 0.000 0.410 66 V N -0.821 119.150 119.914 0.095 0.000 2.715 66 V HA 0.668 4.787 4.120 -0.001 0.000 0.310 66 V C -0.578 175.576 176.094 0.101 0.000 1.054 66 V CA -0.818 61.561 62.300 0.132 0.000 0.928 66 V CB 1.928 33.824 31.823 0.120 0.000 1.007 66 V HN 0.729 nan 8.190 nan 0.000 0.437 67 R N 3.763 124.342 120.500 0.130 0.000 2.393 67 R HA 0.700 5.039 4.340 -0.001 0.000 0.315 67 R C -1.206 175.162 176.300 0.112 0.000 0.952 67 R CA -0.500 55.644 56.100 0.072 0.000 0.842 67 R CB 2.062 32.368 30.300 0.011 0.000 1.163 67 R HN 0.775 nan 8.270 nan 0.000 0.450 68 I N 0.206 120.831 120.570 0.093 0.000 2.493 68 I HA 0.352 4.521 4.170 -0.001 0.000 0.298 68 I C 1.041 177.215 176.117 0.095 0.000 0.998 68 I CA -0.445 60.925 61.300 0.116 0.000 1.137 68 I CB 2.044 40.120 38.000 0.127 0.000 1.310 68 I HN 0.878 nan 8.210 nan 0.000 0.445 69 G N 3.423 112.291 108.800 0.113 0.000 2.136 69 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.242 69 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.242 69 G C 0.072 175.020 174.900 0.080 0.000 0.989 69 G CA -0.332 44.832 45.100 0.107 0.000 0.682 69 G HN 0.596 nan 8.290 nan 0.000 0.522 70 K N -1.206 119.275 120.400 0.136 0.000 2.118 70 K HA 0.567 4.886 4.320 -0.001 0.000 0.264 70 K C 0.750 177.542 176.600 0.320 0.000 1.000 70 K CA -0.327 56.069 56.287 0.180 0.000 0.929 70 K CB 1.084 33.693 32.500 0.181 0.000 1.021 70 K HN 0.326 nan 8.250 nan 0.000 0.463 71 H N -0.548 118.643 119.070 0.202 0.000 2.824 71 H HA 0.130 4.685 4.556 -0.001 0.000 0.238 71 H C 0.005 175.543 175.328 0.351 0.000 0.931 71 H CA 0.184 56.349 56.048 0.195 0.000 1.090 71 H CB 0.736 30.520 29.762 0.035 0.000 1.433 71 H HN 0.441 nan 8.280 nan 0.000 0.437 72 S N 0.143 115.978 115.700 0.224 0.000 2.537 72 S HA 0.202 4.671 4.470 -0.001 0.000 0.275 72 S C 1.311 175.944 174.600 0.055 0.000 1.272 72 S CA -0.527 57.761 58.200 0.146 0.000 1.050 72 S CB 1.267 64.510 63.200 0.071 0.000 0.961 72 S HN 0.476 nan 8.310 nan 0.000 0.496 73 R N 2.801 123.338 120.500 0.061 0.000 2.075 73 R HA -0.042 4.297 4.340 -0.001 0.000 0.232 73 R C 1.994 178.175 176.300 -0.199 0.000 1.126 73 R CA 2.737 58.684 56.100 -0.256 0.000 0.963 73 R CB -0.805 29.502 30.300 0.012 0.000 0.858 73 R HN 0.790 nan 8.270 nan 0.000 0.435 74 T N -2.758 111.756 114.554 -0.067 0.000 2.999 74 T HA 0.168 4.517 4.350 -0.001 0.000 0.247 74 T C 0.762 175.449 174.700 -0.022 0.000 1.012 74 T CA -0.229 61.847 62.100 -0.039 0.000 1.048 74 T CB -0.235 68.629 68.868 -0.007 0.000 1.020 74 T HN 0.292 nan 8.240 nan 0.000 0.478 75 R N 0.349 120.845 120.500 -0.005 0.000 2.490 75 R HA 0.344 4.683 4.340 -0.001 0.000 0.280 75 R C 0.093 176.407 176.300 0.025 0.000 1.077 75 R CA -0.706 55.405 56.100 0.018 0.000 1.065 75 R CB 0.252 30.564 30.300 0.020 0.000 1.003 75 R HN 0.320 nan 8.270 nan 0.000 0.470 76 Y N 2.817 123.076 120.300 -0.068 0.000 2.557 76 Y HA 0.447 4.996 4.550 -0.001 0.000 0.436 76 Y C -0.618 175.245 175.900 -0.061 0.000 1.403 76 Y CA 0.213 58.265 58.100 -0.080 0.000 1.960 76 Y CB 0.663 39.075 38.460 -0.079 0.000 1.785 76 Y HN 0.839 nan 8.280 nan 0.000 0.640 77 A N 1.431 123.957 122.820 -0.490 0.000 2.540 77 A HA 0.337 4.656 4.320 -0.001 0.000 0.297 77 A C -0.181 177.289 177.584 -0.191 0.000 1.056 77 A CA -0.028 51.832 52.037 -0.294 0.000 0.700 77 A CB 0.614 19.628 19.000 0.022 0.000 1.280 77 A HN 0.957 nan 8.150 nan 0.000 0.398 78 N N 0.133 118.756 118.700 -0.128 0.000 2.863 78 N HA -0.188 4.551 4.740 -0.001 0.000 0.245 78 N C 0.368 175.821 175.510 -0.095 0.000 1.001 78 N CA 2.047 55.056 53.050 -0.070 0.000 0.901 78 N CB -0.587 37.880 38.487 -0.034 0.000 1.124 78 N HN 0.699 nan 8.380 nan 0.000 0.582 79 I N 0.160 120.614 120.570 -0.192 0.000 3.623 79 I HA 0.022 4.191 4.170 -0.001 0.000 0.253 79 I C 0.900 176.926 176.117 -0.152 0.000 1.144 79 I CA -0.091 61.062 61.300 -0.246 0.000 1.461 79 I CB -0.025 37.681 38.000 -0.491 0.000 1.575 79 I HN 0.152 nan 8.210 nan 0.000 0.445 80 E N 2.600 122.668 120.200 -0.221 0.000 2.374 80 E HA 0.309 4.658 4.350 -0.001 0.000 0.260 80 E C -0.772 175.775 176.600 -0.088 0.000 1.101 80 E CA -0.446 55.868 56.400 -0.143 0.000 0.907 80 E CB 1.047 30.626 29.700 -0.202 0.000 1.014 80 E HN -0.079 nan 8.360 nan 0.000 0.427 81 K N 2.026 122.421 120.400 -0.009 0.000 2.397 81 K HA 0.458 4.777 4.320 -0.001 0.000 0.253 81 K C -1.214 175.408 176.600 0.037 0.000 0.932 81 K CA -0.462 55.842 56.287 0.028 0.000 0.795 81 K CB 1.608 34.142 32.500 0.057 0.000 1.159 81 K HN 0.524 nan 8.250 nan 0.000 0.424 82 I N 2.298 122.895 120.570 0.045 0.000 2.339 82 I HA 0.347 4.517 4.170 -0.001 0.000 0.290 82 I C -0.424 175.708 176.117 0.026 0.000 0.994 82 I CA -0.446 60.873 61.300 0.032 0.000 1.191 82 I CB 1.841 39.859 38.000 0.030 0.000 1.343 82 I HN 0.428 nan 8.210 nan 0.000 0.458 83 S N 6.680 122.397 115.700 0.027 0.000 2.568 83 S HA 0.653 5.122 4.470 -0.001 0.000 0.302 83 S C -0.282 174.323 174.600 0.008 0.000 1.082 83 S CA -0.830 57.379 58.200 0.015 0.000 1.009 83 S CB 2.012 65.223 63.200 0.019 0.000 1.069 83 S HN 0.450 nan 8.310 nan 0.000 0.500 84 M N 1.991 121.585 119.600 -0.009 0.000 2.368 84 M HA 0.484 4.963 4.480 -0.001 0.000 0.311 84 M C -0.899 175.385 176.300 -0.026 0.000 1.168 84 M CA -0.488 54.803 55.300 -0.014 0.000 1.044 84 M CB 0.568 33.154 32.600 -0.023 0.000 1.506 84 M HN 0.352 nan 8.290 nan 0.000 0.475 85 L N 0.814 122.023 121.223 -0.025 0.000 2.309 85 L HA 0.305 4.644 4.340 -0.001 0.000 0.282 85 L C 1.043 177.876 176.870 -0.062 0.000 1.036 85 L CA -0.224 54.592 54.840 -0.040 0.000 0.806 85 L CB 1.481 43.532 42.059 -0.014 0.000 1.220 85 L HN 0.845 nan 8.230 nan 0.000 0.429 86 E N 1.990 122.132 120.200 -0.097 0.000 2.060 86 E HA -0.042 4.307 4.350 -0.001 0.000 0.189 86 E C 0.082 176.631 176.600 -0.085 0.000 0.974 86 E CA 0.797 57.135 56.400 -0.102 0.000 0.808 86 E CB 0.646 30.253 29.700 -0.156 0.000 0.768 86 E HN 0.444 nan 8.360 nan 0.000 0.453 87 K N -0.095 120.256 120.400 -0.082 0.000 2.551 87 K HA 0.351 4.670 4.320 -0.001 0.000 0.269 87 K C -1.818 174.715 176.600 -0.112 0.000 0.949 87 K CA -0.636 55.572 56.287 -0.131 0.000 0.849 87 K CB 1.509 33.913 32.500 -0.160 0.000 1.411 87 K HN -0.040 nan 8.250 nan 0.000 0.432 88 I N 3.705 124.131 120.570 -0.240 0.000 2.433 88 I HA 0.370 4.539 4.170 -0.001 0.000 0.292 88 I C -1.017 174.945 176.117 -0.257 0.000 1.001 88 I CA -0.645 60.609 61.300 -0.077 0.000 1.119 88 I CB 1.236 39.223 38.000 -0.022 0.000 1.289 88 I HN 0.576 nan 8.210 nan 0.000 0.438 89 Y N 5.794 126.257 120.300 0.271 0.000 2.338 89 Y HA 0.488 5.037 4.550 -0.001 0.000 0.333 89 Y C 0.091 176.254 175.900 0.437 0.000 0.968 89 Y CA -0.816 57.495 58.100 0.351 0.000 1.123 89 Y CB 1.679 40.360 38.460 0.369 0.000 1.165 89 Y HN 0.221 nan 8.280 nan 0.000 0.452 90 I N 2.932 123.760 120.570 0.429 0.000 2.437 90 I HA 0.157 4.326 4.170 -0.001 0.000 0.298 90 I C 0.454 176.655 176.117 0.140 0.000 0.984 90 I CA -0.806 60.640 61.300 0.244 0.000 1.214 90 I CB 1.163 39.262 38.000 0.165 0.000 1.365 90 I HN 0.670 nan 8.210 nan 0.000 0.469 91 H N 8.036 126.875 119.070 -0.386 0.000 2.964 91 H HA 0.055 4.610 4.556 -0.001 0.000 0.328 91 H C -1.516 173.691 175.328 -0.202 0.000 1.030 91 H CA -0.796 54.766 56.048 -0.810 0.000 1.445 91 H CB 1.366 30.565 29.762 -0.938 0.000 1.449 91 H HN 0.319 nan 8.280 nan 0.000 0.581 92 P HA -0.130 nan 4.420 nan 0.000 0.219 92 P C 0.544 177.945 177.300 0.168 0.000 1.146 92 P CA 1.281 64.417 63.100 0.060 0.000 0.808 92 P CB 0.295 32.006 31.700 0.019 0.000 0.779 93 R N -1.529 119.176 120.500 0.343 0.000 2.552 93 R HA 0.120 4.459 4.340 -0.001 0.000 0.314 93 R C 0.248 176.610 176.300 0.102 0.000 1.041 93 R CA -0.745 55.459 56.100 0.174 0.000 1.076 93 R CB -0.378 29.993 30.300 0.119 0.000 1.290 93 R HN 0.149 nan 8.270 nan 0.000 0.563 94 Y N 2.085 122.407 120.300 0.035 0.000 2.721 94 Y HA -0.052 4.497 4.550 -0.002 0.000 0.329 94 Y C -0.167 175.741 175.900 0.014 0.000 1.211 94 Y CA -0.575 57.526 58.100 0.003 0.000 1.512 94 Y CB 0.104 38.611 38.460 0.078 0.000 1.249 94 Y HN -0.083 nan 8.280 nan 0.000 0.549 95 N N 8.563 127.138 118.700 -0.208 0.000 2.817 95 N HA 0.068 4.807 4.740 -0.001 0.000 0.234 95 N C -0.468 174.736 175.510 -0.510 0.000 1.066 95 N CA -0.758 52.047 53.050 -0.408 0.000 0.926 95 N CB -0.177 38.163 38.487 -0.245 0.000 1.176 95 N HN 0.775 nan 8.380 nan 0.000 0.506 96 W N 3.650 124.516 121.300 -0.722 0.000 2.423 96 W HA 0.207 4.867 4.660 -0.001 0.000 0.447 96 W C 0.854 177.196 176.519 -0.295 0.000 0.711 96 W CA -0.560 56.477 57.345 -0.513 0.000 2.283 96 W CB -0.812 28.339 29.460 -0.514 0.000 0.914 96 W HN 0.573 nan 8.180 nan 0.000 0.641 97 E N 3.103 123.091 120.200 -0.354 0.000 2.430 97 E HA -0.382 3.967 4.350 -0.001 0.000 0.243 97 E C 0.774 177.189 176.600 -0.308 0.000 1.111 97 E CA 3.162 59.393 56.400 -0.282 0.000 1.097 97 E CB -0.185 29.364 29.700 -0.251 0.000 0.941 97 E HN 0.503 nan 8.360 nan 0.000 0.473 98 N N -1.940 116.568 118.700 -0.321 0.000 2.162 98 N HA 0.060 4.799 4.740 -0.001 0.000 0.232 98 N C -0.264 175.001 175.510 -0.409 0.000 1.361 98 N CA 0.306 53.087 53.050 -0.449 0.000 0.786 98 N CB 0.275 38.547 38.487 -0.358 0.000 1.290 98 N HN 0.162 nan 8.380 nan 0.000 0.505 99 L N 0.391 121.483 121.223 -0.217 0.000 4.089 99 L HA -0.203 4.136 4.340 -0.001 0.000 0.408 99 L C -0.374 176.568 176.870 0.121 0.000 1.184 99 L CA 0.458 55.311 54.840 0.021 0.000 0.947 99 L CB -2.362 39.680 42.059 -0.028 0.000 2.066 99 L HN 0.513 nan 8.230 nan 0.000 0.851 100 D N 0.889 121.303 120.400 0.025 0.000 2.443 100 D HA 0.279 4.918 4.640 -0.001 0.000 0.239 100 D C 0.920 177.260 176.300 0.067 0.000 1.136 100 D CA 0.378 54.401 54.000 0.039 0.000 0.879 100 D CB 0.388 41.166 40.800 -0.036 0.000 1.195 100 D HN 0.241 nan 8.370 nan 0.000 0.443 101 R N 1.603 122.102 120.500 -0.002 0.000 3.336 101 R HA -0.203 4.136 4.340 -0.001 0.000 0.260 101 R C -0.868 175.424 176.300 -0.015 0.000 1.032 101 R CA 0.502 56.516 56.100 -0.143 0.000 0.693 101 R CB -1.551 28.492 30.300 -0.427 0.000 1.134 101 R HN 0.483 nan 8.270 nan 0.000 0.433 102 D N 1.379 121.826 120.400 0.079 0.000 2.551 102 D HA 0.321 4.960 4.640 -0.001 0.000 0.223 102 D C -0.193 176.097 176.300 -0.017 0.000 1.144 102 D CA 0.128 54.159 54.000 0.052 0.000 1.025 102 D CB 0.113 41.046 40.800 0.222 0.000 1.085 102 D HN 0.381 nan 8.370 nan 0.000 0.506 103 I N 0.923 121.422 120.570 -0.117 0.000 2.827 103 I HA 0.675 4.844 4.170 -0.001 0.000 0.298 103 I C -1.813 174.296 176.117 -0.013 0.000 1.235 103 I CA -0.618 60.677 61.300 -0.010 0.000 1.021 103 I CB 1.785 39.824 38.000 0.065 0.000 1.259 103 I HN 0.257 nan 8.210 nan 0.000 0.427 104 A N 6.978 129.907 122.820 0.182 0.000 2.594 104 A HA 0.797 5.116 4.320 -0.001 0.000 0.295 104 A C -2.137 175.720 177.584 0.454 0.000 1.071 104 A CA -0.525 51.708 52.037 0.327 0.000 0.685 104 A CB 1.759 20.854 19.000 0.158 0.000 1.285 104 A HN 0.632 nan 8.150 nan 0.000 0.405 105 L N 1.243 122.817 121.223 0.585 0.000 2.342 105 L HA 0.702 5.041 4.340 -0.001 0.000 0.271 105 L C -0.561 176.651 176.870 0.570 0.000 1.008 105 L CA -0.410 54.745 54.840 0.525 0.000 0.818 105 L CB 2.021 44.311 42.059 0.384 0.000 1.296 105 L HN 0.768 nan 8.230 nan 0.000 0.427 106 M N 3.521 123.411 119.600 0.482 0.000 2.197 106 M HA 0.380 4.859 4.480 -0.001 0.000 0.301 106 M C -0.833 175.557 176.300 0.150 0.000 0.987 106 M CA -0.498 54.986 55.300 0.305 0.000 0.921 106 M CB 2.300 35.011 32.600 0.185 0.000 1.569 106 M HN 0.349 nan 8.290 nan 0.000 0.431 107 K N 4.223 124.560 120.400 -0.106 0.000 2.227 107 K HA 0.577 4.896 4.320 -0.001 0.000 0.280 107 K C -1.056 175.331 176.600 -0.356 0.000 1.041 107 K CA -0.460 55.420 56.287 -0.677 0.000 0.905 107 K CB 0.942 32.834 32.500 -1.015 0.000 1.068 107 K HN 0.728 nan 8.250 nan 0.000 0.470 108 L N 4.554 125.576 121.223 -0.335 0.000 2.417 108 L HA 0.121 4.461 4.340 -0.001 0.000 0.268 108 L C 1.571 178.321 176.870 -0.199 0.000 1.158 108 L CA -0.186 54.544 54.840 -0.183 0.000 0.819 108 L CB 0.644 42.633 42.059 -0.116 0.000 1.112 108 L HN 0.757 nan 8.230 nan 0.000 0.458 109 K N 1.015 121.338 120.400 -0.128 0.000 2.057 109 K HA -0.067 4.252 4.320 -0.001 0.000 0.207 109 K C 0.034 176.561 176.600 -0.122 0.000 1.049 109 K CA 1.490 57.706 56.287 -0.118 0.000 0.931 109 K CB 0.157 32.611 32.500 -0.077 0.000 0.714 109 K HN 0.480 nan 8.250 nan 0.000 0.440 110 K N 0.251 120.591 120.400 -0.101 0.000 2.426 110 K HA 0.299 4.618 4.320 -0.001 0.000 0.251 110 K C -2.735 173.814 176.600 -0.085 0.000 0.941 110 K CA -2.180 54.053 56.287 -0.090 0.000 0.808 110 K CB 2.064 34.529 32.500 -0.060 0.000 1.265 110 K HN -0.136 nan 8.250 nan 0.000 0.432 111 P HA -0.001 nan 4.420 nan 0.000 0.271 111 P C -0.642 176.625 177.300 -0.055 0.000 1.218 111 P CA -0.364 62.690 63.100 -0.076 0.000 0.780 111 P CB 0.983 32.628 31.700 -0.092 0.000 0.901 112 V N 2.385 122.287 119.914 -0.020 0.000 2.481 112 V HA 0.573 4.692 4.120 -0.001 0.000 0.286 112 V C -0.039 176.024 176.094 -0.051 0.000 1.042 112 V CA -0.713 61.600 62.300 0.023 0.000 0.928 112 V CB 1.024 32.921 31.823 0.122 0.000 0.986 112 V HN 0.777 nan 8.190 nan 0.000 0.462 113 A N 6.344 129.145 122.820 -0.031 0.000 2.354 113 A HA 0.689 5.008 4.320 -0.001 0.000 0.269 113 A C -0.455 177.193 177.584 0.106 0.000 1.109 113 A CA -0.352 51.629 52.037 -0.094 0.000 0.800 113 A CB 0.079 19.059 19.000 -0.034 0.000 1.045 113 A HN 0.700 nan 8.150 nan 0.000 0.489 114 F N 1.292 121.277 119.950 0.058 0.000 2.406 114 F HA 0.551 5.077 4.527 -0.002 0.000 0.327 114 F C 1.287 177.138 175.800 0.085 0.000 1.153 114 F CA -0.216 57.836 58.000 0.086 0.000 1.218 114 F CB 1.007 40.070 39.000 0.104 0.000 1.215 114 F HN 0.770 nan 8.300 nan 0.000 0.570 115 S N -0.668 115.205 115.700 0.289 0.000 2.843 115 S HA 0.349 4.819 4.470 -0.001 0.000 0.301 115 S C 0.015 174.600 174.600 -0.026 0.000 1.206 115 S CA -0.716 57.561 58.200 0.129 0.000 0.875 115 S CB 1.205 64.504 63.200 0.165 0.000 1.248 115 S HN 0.339 nan 8.310 nan 0.000 0.555 116 D N -0.004 120.227 120.400 -0.282 0.000 2.264 116 D HA 0.082 4.721 4.640 -0.001 0.000 0.208 116 D C 0.737 176.643 176.300 -0.656 0.000 0.966 116 D CA 1.352 55.014 54.000 -0.563 0.000 0.864 116 D CB -0.271 39.991 40.800 -0.897 0.000 0.933 116 D HN 0.589 nan 8.370 nan 0.000 0.499 117 Y N -0.569 119.714 120.300 -0.029 0.000 2.444 117 Y HA 0.361 4.910 4.550 -0.001 0.000 0.249 117 Y C 0.707 176.587 175.900 -0.033 0.000 1.134 117 Y CA -0.200 57.867 58.100 -0.054 0.000 1.261 117 Y CB 0.740 39.177 38.460 -0.037 0.000 1.143 117 Y HN -0.198 nan 8.280 nan 0.000 0.523 118 I N 0.496 121.143 120.570 0.129 0.000 2.468 118 I HA 0.350 4.519 4.170 -0.001 0.000 0.284 118 I C -1.267 174.904 176.117 0.091 0.000 1.038 118 I CA -0.506 60.876 61.300 0.136 0.000 1.083 118 I CB 1.437 39.571 38.000 0.222 0.000 1.223 118 I HN 0.031 nan 8.210 nan 0.000 0.443 119 H N 7.075 126.050 119.070 -0.158 0.000 3.086 119 H HA 0.416 4.972 4.556 -0.001 0.000 0.353 119 H C -2.924 172.314 175.328 -0.150 0.000 1.134 119 H CA -1.095 54.743 56.048 -0.350 0.000 1.248 119 H CB 3.174 32.837 29.762 -0.166 0.000 1.878 119 H HN 0.214 nan 8.280 nan 0.000 0.527 120 P HA 0.092 nan 4.420 nan 0.000 0.275 120 P C -0.556 176.747 177.300 0.005 0.000 1.228 120 P CA -0.241 62.732 63.100 -0.211 0.000 0.786 120 P CB 1.806 33.298 31.700 -0.346 0.000 0.927 121 V N 3.612 123.464 119.914 -0.103 0.000 2.743 121 V HA 0.216 4.336 4.120 -0.001 0.000 0.301 121 V C 0.063 175.950 176.094 -0.345 0.000 1.057 121 V CA -0.396 61.551 62.300 -0.589 0.000 1.006 121 V CB 1.094 32.244 31.823 -1.121 0.000 1.024 121 V HN 0.708 nan 8.190 nan 0.000 0.473 122 C N 5.516 124.565 119.300 -0.418 0.000 2.520 122 C HA 0.465 4.924 4.460 -0.001 0.000 0.376 122 C C 0.228 175.157 174.990 -0.101 0.000 1.268 122 C CA -0.806 58.036 59.018 -0.293 0.000 2.414 122 C CB -0.026 27.343 27.740 -0.618 0.000 2.521 122 C HN 0.732 nan 8.230 nan 0.000 0.618 123 L N 4.208 125.471 121.223 0.067 0.000 2.322 123 L HA 0.415 4.754 4.340 -0.001 0.000 0.279 123 L C -1.789 175.277 176.870 0.326 0.000 1.036 123 L CA -1.384 53.565 54.840 0.182 0.000 0.807 123 L CB 1.413 43.560 42.059 0.147 0.000 1.226 123 L HN 0.473 nan 8.230 nan 0.000 0.433 124 P HA 0.093 nan 4.420 nan 0.000 0.272 124 P C -1.562 175.790 177.300 0.087 0.000 1.230 124 P CA -0.300 62.876 63.100 0.127 0.000 0.788 124 P CB 0.821 32.530 31.700 0.014 0.000 0.949 125 D N -0.864 119.416 120.400 -0.200 0.000 2.525 125 D HA 0.282 4.921 4.640 -0.001 0.000 0.249 125 D C 1.466 177.237 176.300 -0.883 0.000 1.072 125 D CA -0.969 52.897 54.000 -0.224 0.000 1.067 125 D CB 0.754 41.493 40.800 -0.102 0.000 1.282 125 D HN 0.288 nan 8.370 nan 0.000 0.587 126 R N -0.281 119.780 120.500 -0.731 0.000 2.096 126 R HA -0.184 4.155 4.340 -0.001 0.000 0.235 126 R C 1.489 177.496 176.300 -0.489 0.000 1.127 126 R CA 1.370 56.997 56.100 -0.788 0.000 0.968 126 R CB -0.460 29.767 30.300 -0.120 0.000 0.861 126 R HN 0.499 nan 8.270 nan 0.000 0.440 127 E N 1.559 121.559 120.200 -0.333 0.000 2.047 127 E HA -0.055 4.294 4.350 -0.001 0.000 0.191 127 E C -0.084 176.332 176.600 -0.308 0.000 0.987 127 E CA 1.309 57.559 56.400 -0.250 0.000 0.799 127 E CB -0.163 29.428 29.700 -0.181 0.000 0.752 127 E HN 0.258 nan 8.360 nan 0.000 0.449 128 T N 1.888 116.194 114.554 -0.414 0.000 2.793 128 T HA 0.183 4.532 4.350 -0.001 0.000 0.289 128 T C 0.759 175.221 174.700 -0.396 0.000 0.956 128 T CA 0.790 62.599 62.100 -0.484 0.000 1.177 128 T CB 0.201 68.593 68.868 -0.793 0.000 0.897 128 T HN 0.352 nan 8.240 nan 0.000 0.533 129 L N 0.953 122.160 121.223 -0.027 0.000 2.462 129 L HA -0.131 4.208 4.340 -0.001 0.000 0.463 129 L C 0.561 177.465 176.870 0.057 0.000 0.716 129 L CA 0.238 55.114 54.840 0.060 0.000 2.997 129 L CB -1.064 40.948 42.059 -0.078 0.000 0.811 129 L HN 0.436 nan 8.230 nan 0.000 0.710 130 L N 2.913 124.065 121.223 -0.118 0.000 2.399 130 L HA 0.316 4.655 4.340 -0.001 0.000 0.257 130 L C 0.249 176.964 176.870 -0.259 0.000 1.236 130 L CA 1.171 55.849 54.840 -0.269 0.000 1.144 130 L CB -0.006 41.817 42.059 -0.394 0.000 1.379 130 L HN 0.096 nan 8.230 nan 0.000 0.414 131 Q N 2.279 121.910 119.800 -0.281 0.000 2.331 131 Q HA 0.651 4.990 4.340 -0.001 0.000 0.272 131 Q C -0.346 175.405 176.000 -0.415 0.000 1.062 131 Q CA -0.975 54.573 55.803 -0.425 0.000 0.806 131 Q CB 1.933 30.231 28.738 -0.733 0.000 1.312 131 Q HN 0.513 nan 8.270 nan 0.000 0.431 132 A N 0.834 123.466 122.820 -0.313 0.000 2.567 132 A HA 0.411 4.730 4.320 -0.001 0.000 0.240 132 A C 1.238 178.687 177.584 -0.226 0.000 1.053 132 A CA 1.330 53.228 52.037 -0.231 0.000 0.755 132 A CB -0.617 18.273 19.000 -0.183 0.000 0.978 132 A HN 1.112 nan 8.150 nan 0.000 0.507 133 G N 0.771 109.500 108.800 -0.119 0.000 2.279 133 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.223 133 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.223 133 G C 0.138 175.108 174.900 0.117 0.000 1.015 133 G CA 0.251 45.335 45.100 -0.027 0.000 0.621 133 G HN 0.747 nan 8.290 nan 0.000 0.506 134 Y N 1.753 122.014 120.300 -0.065 0.000 2.336 134 Y HA 0.596 5.145 4.550 -0.002 0.000 0.331 134 Y C 1.114 176.990 175.900 -0.040 0.000 1.211 134 Y CA -0.839 57.227 58.100 -0.057 0.000 1.346 134 Y CB 0.634 39.048 38.460 -0.076 0.000 1.271 134 Y HN 0.123 nan 8.280 nan 0.000 0.538 135 K N 1.160 121.622 120.400 0.104 0.000 2.164 135 K HA 0.663 4.982 4.320 -0.001 0.000 0.258 135 K C 0.228 176.816 176.600 -0.020 0.000 0.951 135 K CA -0.622 55.689 56.287 0.041 0.000 0.844 135 K CB 1.735 34.241 32.500 0.010 0.000 1.099 135 K HN 0.850 nan 8.250 nan 0.000 0.435 136 G N 1.040 109.766 108.800 -0.124 0.000 3.016 136 G HA2 0.547 4.506 3.960 -0.001 0.000 0.270 136 G HA3 0.547 4.506 3.960 -0.001 0.000 0.270 136 G C -1.309 173.206 174.900 -0.642 0.000 1.352 136 G CA -0.603 44.106 45.100 -0.652 0.000 1.060 136 G HN 0.514 nan 8.290 nan 0.000 0.538 137 R N -0.764 119.295 120.500 -0.735 0.000 2.575 137 R HA 0.613 4.952 4.340 -0.001 0.000 0.293 137 R C -1.707 174.430 176.300 -0.272 0.000 0.983 137 R CA -0.422 55.483 56.100 -0.324 0.000 0.887 137 R CB 2.178 32.436 30.300 -0.069 0.000 1.184 137 R HN 0.346 nan 8.270 nan 0.000 0.445 138 V N 2.801 122.671 119.914 -0.074 0.000 2.715 138 V HA 0.578 4.697 4.120 -0.001 0.000 0.310 138 V C -0.250 175.863 176.094 0.033 0.000 1.054 138 V CA -0.602 61.746 62.300 0.079 0.000 0.928 138 V CB 2.130 34.107 31.823 0.258 0.000 1.007 138 V HN 1.006 nan 8.190 nan 0.000 0.437 139 T N 0.280 114.854 114.554 0.034 0.000 2.906 139 T HA 0.971 5.320 4.350 -0.001 0.000 0.295 139 T C -0.099 174.542 174.700 -0.098 0.000 1.061 139 T CA -0.130 61.923 62.100 -0.077 0.000 1.000 139 T CB 2.214 71.013 68.868 -0.114 0.000 1.103 139 T HN 1.352 nan 8.240 nan 0.000 0.486 140 G N -0.329 108.295 108.800 -0.294 0.000 2.393 140 G HA2 0.484 4.443 3.960 -0.001 0.000 0.264 140 G HA3 0.484 4.443 3.960 -0.001 0.000 0.264 140 G C -2.484 171.977 174.900 -0.731 0.000 1.221 140 G CA -1.044 43.854 45.100 -0.337 0.000 0.912 140 G HN 0.721 nan 8.290 nan 0.000 0.483 141 W N -0.000 121.306 121.300 0.010 0.000 2.781 141 W HA 0.664 5.324 4.660 -0.001 0.000 0.345 141 W C 0.671 177.191 176.519 0.002 0.000 1.085 141 W CA -0.037 57.306 57.345 -0.003 0.000 1.198 141 W CB 1.640 31.097 29.460 -0.005 0.000 1.423 141 W HN 0.867 nan 8.180 nan 0.000 0.532 154 V N 2.300 122.255 119.914 0.068 0.000 3.001 154 V HA 0.644 4.763 4.120 -0.001 0.000 0.314 154 V C -0.296 175.641 176.094 -0.263 0.000 1.099 154 V CA -1.089 61.150 62.300 -0.101 0.000 0.989 154 V CB 1.826 33.498 31.823 -0.251 0.000 1.040 154 V HN 0.503 nan 8.190 nan 0.000 0.434 155 L N 3.623 124.438 121.223 -0.680 0.000 2.615 155 L HA 0.093 4.433 4.340 -0.001 0.000 0.284 155 L C 0.127 176.650 176.870 -0.578 0.000 1.237 155 L CA 1.027 55.215 54.840 -1.086 0.000 0.905 155 L CB 0.106 41.624 42.059 -0.901 0.000 1.149 155 L HN 0.619 nan 8.230 nan 0.000 0.499 156 Q N 3.755 123.233 119.800 -0.538 0.000 2.257 156 Q HA 0.630 4.969 4.340 -0.001 0.000 0.262 156 Q C -1.049 174.815 176.000 -0.226 0.000 0.997 156 Q CA -0.535 55.105 55.803 -0.272 0.000 0.873 156 Q CB 2.309 30.946 28.738 -0.168 0.000 1.312 156 Q HN 0.571 nan 8.270 nan 0.000 0.450 157 V N 0.829 120.667 119.914 -0.128 0.000 2.888 157 V HA 0.763 4.882 4.120 -0.001 0.000 0.309 157 V C -1.647 174.430 176.094 -0.028 0.000 1.114 157 V CA -0.675 61.572 62.300 -0.089 0.000 0.940 157 V CB 2.370 34.136 31.823 -0.095 0.000 1.021 157 V HN 0.516 nan 8.190 nan 0.000 0.426 158 V N 6.183 126.098 119.914 0.001 0.000 2.777 158 V HA 0.636 4.755 4.120 -0.001 0.000 0.306 158 V C -1.173 174.950 176.094 0.048 0.000 1.112 158 V CA -0.665 61.664 62.300 0.049 0.000 0.917 158 V CB 2.489 34.362 31.823 0.083 0.000 1.018 158 V HN 0.996 nan 8.190 nan 0.000 0.426 159 N N 6.424 125.169 118.700 0.074 0.000 2.455 159 N HA 0.676 5.416 4.740 -0.001 0.000 0.280 159 N C -1.073 174.471 175.510 0.057 0.000 1.055 159 N CA -0.143 52.933 53.050 0.043 0.000 0.961 159 N CB 1.877 40.405 38.487 0.069 0.000 1.121 159 N HN 0.602 nan 8.380 nan 0.000 0.476 160 L N 2.537 123.743 121.223 -0.029 0.000 2.409 160 L HA 0.556 4.896 4.340 -0.001 0.000 0.262 160 L C -2.438 174.362 176.870 -0.116 0.000 0.992 160 L CA -1.912 52.839 54.840 -0.148 0.000 0.817 160 L CB 3.183 45.258 42.059 0.027 0.000 1.350 160 L HN 0.253 nan 8.230 nan 0.000 0.411 161 P HA 0.298 nan 4.420 nan 0.000 0.288 161 P C -0.577 176.676 177.300 -0.077 0.000 1.267 161 P CA -0.368 62.650 63.100 -0.137 0.000 0.815 161 P CB 1.410 32.991 31.700 -0.198 0.000 0.989 162 I N 2.027 122.580 120.570 -0.028 0.000 2.634 162 I HA 0.085 4.254 4.170 -0.001 0.000 0.284 162 I C 0.652 176.671 176.117 -0.163 0.000 1.124 162 I CA -0.200 61.036 61.300 -0.107 0.000 1.417 162 I CB 0.658 38.560 38.000 -0.162 0.000 1.396 162 I HN 0.054 nan 8.210 nan 0.000 0.571 163 V N 5.395 125.177 119.914 -0.219 0.000 2.630 163 V HA 0.182 4.301 4.120 -0.001 0.000 0.305 163 V C -0.075 175.883 176.094 -0.226 0.000 1.046 163 V CA -0.849 61.276 62.300 -0.292 0.000 0.934 163 V CB 1.750 33.236 31.823 -0.561 0.000 1.003 163 V HN 0.647 nan 8.190 nan 0.000 0.451 164 E N 1.927 122.011 120.200 -0.193 0.000 2.452 164 E HA 0.031 4.380 4.350 -0.001 0.000 0.261 164 E C 1.107 177.646 176.600 -0.102 0.000 0.987 164 E CA 0.234 56.556 56.400 -0.130 0.000 0.926 164 E CB 0.278 29.917 29.700 -0.102 0.000 0.934 164 E HN 0.517 nan 8.360 nan 0.000 0.452 165 R N 4.273 124.742 120.500 -0.052 0.000 2.091 165 R HA -0.132 4.207 4.340 -0.001 0.000 0.238 165 R C -0.897 175.415 176.300 0.021 0.000 1.136 165 R CA 1.517 57.619 56.100 0.004 0.000 0.959 165 R CB -0.781 29.539 30.300 0.033 0.000 0.856 165 R HN 0.448 nan 8.270 nan 0.000 0.437 166 P HA -0.106 nan 4.420 nan 0.000 0.217 166 P C 1.189 178.504 177.300 0.026 0.000 1.150 166 P CA 0.987 64.099 63.100 0.021 0.000 0.832 166 P CB 0.092 31.797 31.700 0.007 0.000 0.787 167 V N -0.828 119.076 119.914 -0.017 0.000 2.358 167 V HA -0.247 3.872 4.120 -0.001 0.000 0.246 167 V C 2.511 178.608 176.094 0.005 0.000 1.047 167 V CA 1.788 64.073 62.300 -0.025 0.000 1.035 167 V CB -1.415 30.336 31.823 -0.120 0.000 0.658 167 V HN 0.202 nan 8.190 nan 0.000 0.452 168 c N 0.035 118.614 118.600 -0.035 0.000 2.413 168 c HA -0.175 4.394 4.570 -0.001 0.000 0.277 168 c C 2.772 177.048 174.090 0.309 0.000 1.228 168 c CA 1.117 57.504 56.329 0.096 0.000 1.731 168 c CB -0.979 41.562 42.510 0.053 0.000 2.042 168 c HN 0.533 nan 8.230 nan 0.000 0.468 169 K N 0.511 121.039 120.400 0.214 0.000 2.097 169 K HA -0.143 4.176 4.320 -0.001 0.000 0.206 169 K C 1.303 178.000 176.600 0.162 0.000 1.049 169 K CA 1.552 57.954 56.287 0.192 0.000 0.933 169 K CB -0.301 32.275 32.500 0.126 0.000 0.717 169 K HN 0.457 nan 8.250 nan 0.000 0.442 170 D N 0.045 120.528 120.400 0.138 0.000 2.348 170 D HA -0.074 4.565 4.640 -0.001 0.000 0.216 170 D C 1.690 178.083 176.300 0.154 0.000 0.970 170 D CA 0.815 54.888 54.000 0.121 0.000 0.889 170 D CB 0.080 40.936 40.800 0.093 0.000 0.912 170 D HN 0.171 nan 8.370 nan 0.000 0.524 171 S N -1.592 114.244 115.700 0.227 0.000 2.558 171 S HA 0.050 4.519 4.470 -0.001 0.000 0.217 171 S C 0.912 175.646 174.600 0.224 0.000 0.975 171 S CA -0.020 58.336 58.200 0.260 0.000 0.912 171 S CB 0.351 63.812 63.200 0.435 0.000 0.776 171 S HN 0.083 nan 8.310 nan 0.000 0.526 172 T N 0.002 114.681 114.554 0.208 0.000 2.883 172 T HA 0.478 4.827 4.350 -0.001 0.000 0.301 172 T C 0.042 174.801 174.700 0.099 0.000 1.158 172 T CA -0.851 61.350 62.100 0.169 0.000 1.007 172 T CB 1.588 70.592 68.868 0.227 0.000 1.186 172 T HN 0.151 nan 8.240 nan 0.000 0.499 173 R N 1.384 121.918 120.500 0.056 0.000 2.276 173 R HA 0.239 4.578 4.340 -0.001 0.000 0.196 173 R C 0.639 176.923 176.300 -0.026 0.000 0.961 173 R CA 0.048 56.156 56.100 0.014 0.000 1.024 173 R CB 0.037 30.335 30.300 -0.002 0.000 0.940 173 R HN 0.450 nan 8.270 nan 0.000 0.480 174 I N 1.842 122.384 120.570 -0.048 0.000 2.634 174 I HA 0.033 4.202 4.170 -0.001 0.000 0.284 174 I C 0.790 176.856 176.117 -0.085 0.000 1.124 174 I CA -0.229 60.981 61.300 -0.150 0.000 1.417 174 I CB 0.493 38.269 38.000 -0.373 0.000 1.396 174 I HN 0.018 nan 8.210 nan 0.000 0.571 175 R N 5.734 126.171 120.500 -0.106 0.000 2.267 175 R HA 0.307 4.646 4.340 -0.001 0.000 0.319 175 R C -0.738 175.547 176.300 -0.024 0.000 1.067 175 R CA -0.601 55.469 56.100 -0.049 0.000 0.936 175 R CB 0.468 30.731 30.300 -0.061 0.000 1.006 175 R HN 0.357 nan 8.270 nan 0.000 0.452 176 I N 4.326 124.923 120.570 0.046 0.000 2.396 176 I HA 0.139 4.308 4.170 -0.001 0.000 0.292 176 I C 1.064 177.245 176.117 0.106 0.000 0.999 176 I CA -0.147 61.225 61.300 0.121 0.000 1.310 176 I CB 1.083 39.213 38.000 0.217 0.000 1.404 176 I HN 0.710 nan 8.210 nan 0.000 0.496 177 T N 0.486 115.112 114.554 0.121 0.000 2.937 177 T HA 0.343 4.692 4.350 -0.001 0.000 0.283 177 T C 0.644 175.413 174.700 0.116 0.000 1.012 177 T CA -0.645 61.506 62.100 0.085 0.000 0.997 177 T CB 1.660 70.556 68.868 0.047 0.000 1.136 177 T HN 0.457 nan 8.240 nan 0.000 0.551 178 D N 0.429 120.872 120.400 0.071 0.000 2.350 178 D HA -0.029 4.611 4.640 -0.001 0.000 0.216 178 D C 1.059 177.400 176.300 0.068 0.000 0.968 178 D CA 0.560 54.599 54.000 0.065 0.000 0.894 178 D CB -0.089 40.715 40.800 0.007 0.000 0.909 178 D HN 0.467 nan 8.370 nan 0.000 0.520 179 N N 0.169 118.915 118.700 0.077 0.000 2.383 179 N HA 0.058 4.797 4.740 -0.001 0.000 0.192 179 N C 0.352 176.004 175.510 0.237 0.000 1.141 179 N CA 0.264 53.373 53.050 0.098 0.000 0.851 179 N CB 0.482 38.982 38.487 0.022 0.000 0.976 179 N HN 0.343 nan 8.380 nan 0.000 0.465 180 M N -0.207 119.565 119.600 0.287 0.000 2.619 180 M HA 0.553 5.032 4.480 -0.001 0.000 0.297 180 M C -1.076 175.445 176.300 0.367 0.000 1.229 180 M CA -1.137 54.345 55.300 0.303 0.000 0.860 180 M CB 2.422 35.231 32.600 0.349 0.000 1.741 180 M HN -0.106 nan 8.290 nan 0.000 0.462 181 F N -0.301 119.729 119.950 0.132 0.000 2.643 181 F HA 0.916 5.442 4.527 -0.001 0.000 0.314 181 F C -1.086 174.572 175.800 -0.237 0.000 1.096 181 F CA -1.338 56.634 58.000 -0.046 0.000 0.953 181 F CB 1.021 39.924 39.000 -0.161 0.000 1.345 181 F HN 0.971 nan 8.300 nan 0.000 0.468 182 c N 1.629 120.091 118.600 -0.230 0.000 2.779 182 c HA 1.027 5.596 4.570 -0.001 0.000 0.314 182 c C -0.676 173.250 174.090 -0.273 0.000 1.231 182 c CA -0.069 55.888 56.329 -0.619 0.000 1.652 182 c CB 0.817 42.477 42.510 -1.417 0.000 2.198 182 c HN 1.613 nan 8.230 nan 0.000 0.483 183 A N 1.573 124.280 122.820 -0.188 0.000 2.520 183 A HA 0.733 5.052 4.320 -0.001 0.000 0.298 183 A C -1.607 176.021 177.584 0.073 0.000 1.051 183 A CA -0.425 51.557 52.037 -0.092 0.000 0.690 183 A CB 0.682 19.580 19.000 -0.170 0.000 1.281 183 A HN 0.908 nan 8.150 nan 0.000 0.402 184 Y N 1.208 121.637 120.300 0.215 0.000 2.304 184 Y HA 0.265 4.815 4.550 -0.002 0.000 0.327 184 Y C 1.521 177.579 175.900 0.263 0.000 1.209 184 Y CA 0.287 58.496 58.100 0.182 0.000 1.299 184 Y CB 1.206 39.731 38.460 0.110 0.000 1.249 184 Y HN 0.736 nan 8.280 nan 0.000 0.519 185 K N 1.590 122.228 120.400 0.398 0.000 2.426 185 K HA 0.021 4.340 4.320 -0.001 0.000 0.193 185 K C 0.058 176.788 176.600 0.216 0.000 1.028 185 K CA 0.122 56.612 56.287 0.339 0.000 1.047 185 K CB 0.016 32.657 32.500 0.234 0.000 0.821 185 K HN 0.632 nan 8.250 nan 0.000 0.513 186 K N 0.969 121.153 120.400 -0.359 0.000 2.239 186 K HA -0.266 4.053 4.320 -0.001 0.000 0.548 186 K C -0.073 176.307 176.600 -0.366 0.000 2.173 186 K CA 1.160 57.119 56.287 -0.546 0.000 1.637 186 K CB -0.081 31.695 32.500 -1.206 0.000 1.787 186 K HN 0.210 nan 8.250 nan 0.000 0.739 187 R N -0.579 119.830 120.500 -0.151 0.000 3.045 187 R HA 0.767 5.107 4.340 -0.001 0.000 0.245 187 R C -0.367 176.054 176.300 0.202 0.000 1.333 187 R CA -0.712 55.437 56.100 0.083 0.000 1.036 187 R CB 2.038 32.363 30.300 0.041 0.000 1.340 187 R HN 0.869 nan 8.270 nan 0.000 0.488 188 G N 0.847 109.755 108.800 0.180 0.000 2.535 188 G HA2 0.222 4.181 3.960 -0.001 0.000 0.662 188 G HA3 0.222 4.181 3.960 -0.001 0.000 0.662 188 G C -1.973 173.025 174.900 0.164 0.000 1.417 188 G CA -0.656 44.545 45.100 0.169 0.000 0.866 188 G HN 0.559 nan 8.290 nan 0.000 0.647 189 D N -0.558 119.918 120.400 0.126 0.000 2.694 189 D HA 0.729 5.368 4.640 -0.001 0.000 0.260 189 D C -0.104 176.263 176.300 0.111 0.000 1.250 189 D CA 0.605 54.679 54.000 0.125 0.000 0.763 189 D CB 1.760 42.612 40.800 0.087 0.000 1.311 189 D HN 1.294 nan 8.370 nan 0.000 0.420 190 A N 0.775 123.669 122.820 0.124 0.000 2.301 190 A HA 0.645 4.964 4.320 -0.001 0.000 0.312 190 A C 0.141 177.760 177.584 0.058 0.000 1.182 190 A CA -0.401 51.697 52.037 0.103 0.000 0.826 190 A CB 0.312 19.395 19.000 0.138 0.000 1.134 190 A HN 0.630 nan 8.150 nan 0.000 0.501 191 c N 0.460 119.098 118.600 0.064 0.000 2.484 191 c HA 0.490 5.059 4.570 -0.001 0.000 0.409 191 c C 2.046 176.178 174.090 0.069 0.000 1.434 191 c CA -0.113 56.251 56.329 0.059 0.000 1.913 191 c CB 1.171 43.719 42.510 0.062 0.000 2.028 191 c HN 1.085 nan 8.230 nan 0.000 0.516 192 E N 0.986 121.232 120.200 0.077 0.000 2.130 192 E HA -0.103 4.246 4.350 -0.001 0.000 0.196 192 E C 2.028 178.694 176.600 0.109 0.000 0.998 192 E CA 2.058 58.521 56.400 0.105 0.000 0.806 192 E CB -0.698 29.060 29.700 0.096 0.000 0.738 192 E HN 0.850 nan 8.360 nan 0.000 0.459 193 G N -0.105 108.745 108.800 0.085 0.000 2.509 193 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.218 193 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.218 193 G C 0.982 175.940 174.900 0.096 0.000 1.124 193 G CA 0.870 46.014 45.100 0.074 0.000 0.776 193 G HN 0.250 nan 8.290 nan 0.000 0.547 194 D N 0.430 120.895 120.400 0.109 0.000 2.339 194 D HA 0.090 4.729 4.640 -0.001 0.000 0.217 194 D C 0.997 177.366 176.300 0.114 0.000 1.050 194 D CA 0.066 54.141 54.000 0.125 0.000 0.856 194 D CB 0.281 41.148 40.800 0.113 0.000 0.922 194 D HN 0.078 nan 8.370 nan 0.000 0.518 195 S N -0.336 115.430 115.700 0.109 0.000 2.561 195 S HA 0.259 4.729 4.470 -0.001 0.000 0.294 195 S C 1.632 176.269 174.600 0.062 0.000 1.294 195 S CA 0.852 59.124 58.200 0.120 0.000 1.055 195 S CB 0.946 64.271 63.200 0.207 0.000 0.819 195 S HN 0.494 nan 8.310 nan 0.000 0.503 196 G N 1.797 110.639 108.800 0.069 0.000 2.253 196 G HA2 -0.194 3.766 3.960 -0.001 0.000 0.251 196 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.251 196 G C 0.428 175.409 174.900 0.134 0.000 0.998 196 G CA -0.002 45.137 45.100 0.066 0.000 0.621 196 G HN 1.146 nan 8.290 nan 0.000 0.524 197 G N 0.976 109.871 108.800 0.157 0.000 2.599 197 G HA2 0.595 4.554 3.960 -0.001 0.000 0.264 197 G HA3 0.595 4.554 3.960 -0.001 0.000 0.264 197 G C -2.014 173.033 174.900 0.245 0.000 1.200 197 G CA -0.239 44.979 45.100 0.197 0.000 0.896 197 G HN 0.373 nan 8.290 nan 0.000 0.536 198 P HA 0.277 nan 4.420 nan 0.000 0.288 198 P C -1.421 176.079 177.300 0.332 0.000 1.267 198 P CA -0.484 62.787 63.100 0.286 0.000 0.815 198 P CB 1.486 33.329 31.700 0.239 0.000 0.989 199 F N 5.088 125.162 119.950 0.206 0.000 2.361 199 F HA 0.376 4.902 4.527 -0.002 0.000 0.364 199 F C -0.435 175.445 175.800 0.133 0.000 1.117 199 F CA -0.621 57.458 58.000 0.131 0.000 1.071 199 F CB 0.751 39.740 39.000 -0.019 0.000 1.188 199 F HN 0.168 nan 8.300 nan 0.000 0.464 200 V N 4.399 124.253 119.914 -0.100 0.000 2.881 200 V HA 0.707 4.826 4.120 -0.001 0.000 0.316 200 V C -0.625 175.481 176.094 0.020 0.000 1.070 200 V CA -0.927 61.403 62.300 0.051 0.000 0.976 200 V CB 2.041 33.951 31.823 0.146 0.000 1.038 200 V HN 0.830 nan 8.190 nan 0.000 0.446 201 M N 2.347 122.053 119.600 0.177 0.000 2.446 201 M HA 0.517 4.996 4.480 -0.001 0.000 0.294 201 M C -0.915 175.348 176.300 -0.061 0.000 1.158 201 M CA -0.547 54.789 55.300 0.060 0.000 0.899 201 M CB 2.744 35.349 32.600 0.007 0.000 1.687 201 M HN 0.794 nan 8.290 nan 0.000 0.455 202 K N 1.251 121.362 120.400 -0.481 0.000 2.234 202 K HA 0.369 4.688 4.320 -0.001 0.000 0.277 202 K C 0.262 176.609 176.600 -0.421 0.000 1.038 202 K CA -0.135 55.630 56.287 -0.869 0.000 0.888 202 K CB 1.548 33.136 32.500 -1.521 0.000 1.091 202 K HN 0.755 nan 8.250 nan 0.000 0.467 203 S N 3.745 119.310 115.700 -0.225 0.000 2.154 203 S HA -0.158 4.311 4.470 -0.001 0.000 0.154 203 S C 0.818 175.302 174.600 -0.192 0.000 1.392 203 S CA 1.226 59.337 58.200 -0.148 0.000 2.418 203 S CB -0.447 62.756 63.200 0.005 0.000 0.325 203 S HN 1.030 nan 8.310 nan 0.000 0.348 204 N N 1.212 119.892 118.700 -0.033 0.000 2.231 204 N HA -0.419 4.320 4.740 -0.001 0.000 0.232 204 N C 0.427 175.920 175.510 -0.030 0.000 1.357 204 N CA 1.173 54.217 53.050 -0.010 0.000 0.795 204 N CB -1.729 36.779 38.487 0.035 0.000 1.266 204 N HN 0.781 nan 8.380 nan 0.000 0.616 205 N N -0.930 117.723 118.700 -0.078 0.000 2.778 205 N HA -0.207 4.532 4.740 -0.001 0.000 0.249 205 N C -0.872 174.535 175.510 -0.171 0.000 1.069 205 N CA 0.877 53.846 53.050 -0.134 0.000 0.831 205 N CB -0.344 38.096 38.487 -0.079 0.000 1.142 205 N HN 0.549 nan 8.380 nan 0.000 0.573 206 R N -0.548 119.874 120.500 -0.129 0.000 2.536 206 R HA 0.292 4.631 4.340 -0.001 0.000 0.279 206 R C -0.655 175.450 176.300 -0.325 0.000 1.001 206 R CA -0.359 55.630 56.100 -0.185 0.000 1.027 206 R CB 0.568 30.724 30.300 -0.240 0.000 1.096 206 R HN 0.084 nan 8.270 nan 0.000 0.502 207 W N 1.446 122.571 121.300 -0.292 0.000 2.351 207 W HA 0.291 4.950 4.660 -0.001 0.000 0.311 207 W C -0.524 175.625 176.519 -0.616 0.000 1.168 207 W CA -0.012 57.141 57.345 -0.320 0.000 1.200 207 W CB 0.583 29.856 29.460 -0.312 0.000 1.221 207 W HN 0.395 nan 8.180 nan 0.000 0.519 208 Y N 1.156 121.445 120.300 -0.018 0.000 2.409 208 Y HA 0.224 4.773 4.550 -0.001 0.000 0.343 208 Y C 0.115 175.989 175.900 -0.042 0.000 0.973 208 Y CA -1.368 56.690 58.100 -0.069 0.000 1.064 208 Y CB 1.865 40.293 38.460 -0.053 0.000 1.207 208 Y HN 0.309 nan 8.280 nan 0.000 0.452 209 Q N 3.343 123.184 119.800 0.068 0.000 2.361 209 Q HA 0.205 4.545 4.340 -0.001 0.000 0.250 209 Q C -0.034 176.105 176.000 0.231 0.000 1.023 209 Q CA -0.350 55.520 55.803 0.112 0.000 0.915 209 Q CB 0.607 29.381 28.738 0.059 0.000 1.238 209 Q HN 0.758 nan 8.270 nan 0.000 0.451 210 M N 2.022 121.803 119.600 0.301 0.000 2.486 210 M HA 0.285 4.764 4.480 -0.001 0.000 0.264 210 M C 0.736 177.282 176.300 0.409 0.000 1.125 210 M CA 0.537 56.006 55.300 0.282 0.000 1.144 210 M CB 0.116 32.831 32.600 0.193 0.000 1.353 210 M HN 0.575 nan 8.290 nan 0.000 0.466 211 G N 0.208 109.324 108.800 0.526 0.000 2.733 211 G HA2 0.751 4.710 3.960 -0.001 0.000 0.288 211 G HA3 0.751 4.710 3.960 -0.001 0.000 0.288 211 G C -1.424 173.719 174.900 0.405 0.000 1.373 211 G CA -0.561 44.819 45.100 0.466 0.000 0.895 211 G HN 0.130 nan 8.290 nan 0.000 0.479 212 I N 0.674 121.443 120.570 0.331 0.000 2.447 212 I HA 0.228 4.398 4.170 -0.001 0.000 0.287 212 I C -0.055 176.186 176.117 0.207 0.000 1.023 212 I CA -0.965 60.503 61.300 0.279 0.000 1.083 212 I CB 2.337 40.461 38.000 0.206 0.000 1.245 212 I HN 0.136 nan 8.210 nan 0.000 0.434 213 V N 5.179 125.201 119.914 0.180 0.000 2.539 213 V HA -0.073 4.046 4.120 -0.001 0.000 0.300 213 V C 0.978 177.042 176.094 -0.050 0.000 1.019 213 V CA 0.863 63.075 62.300 -0.145 0.000 1.160 213 V CB 0.796 32.616 31.823 -0.005 0.000 0.901 213 V HN 0.975 nan 8.190 nan 0.000 0.481 214 S N 5.267 120.872 115.700 -0.158 0.000 2.748 214 S HA 0.295 4.764 4.470 -0.001 0.000 0.241 214 S C -0.020 174.711 174.600 0.220 0.000 1.064 214 S CA 0.051 58.339 58.200 0.145 0.000 0.892 214 S CB 0.498 63.812 63.200 0.190 0.000 0.810 214 S HN 0.894 nan 8.310 nan 0.000 0.555 215 W N -0.354 120.889 121.300 -0.094 0.000 3.059 215 W HA 0.613 5.272 4.660 -0.001 0.000 0.329 215 W C -0.654 175.866 176.519 0.001 0.000 1.246 215 W CA -0.624 56.670 57.345 -0.085 0.000 1.190 215 W CB 0.278 29.656 29.460 -0.137 0.000 1.423 215 W HN 0.372 nan 8.180 nan 0.000 0.571 216 G N 0.380 109.340 108.800 0.267 0.000 2.645 216 G HA2 0.574 4.533 3.960 -0.001 0.000 0.292 216 G HA3 0.574 4.533 3.960 -0.001 0.000 0.292 216 G C -1.929 173.146 174.900 0.292 0.000 1.415 216 G CA -0.813 44.377 45.100 0.150 0.000 0.785 216 G HN 0.499 nan 8.290 nan 0.000 0.483 220 c N 3.602 122.222 118.600 0.033 0.000 3.837 220 c HA 0.561 5.130 4.570 -0.001 0.000 0.585 220 c C 0.889 174.992 174.090 0.022 0.000 1.112 220 c CA 0.199 56.546 56.329 0.030 0.000 1.153 220 c CB -2.577 39.957 42.510 0.040 0.000 1.405 220 c HN 0.546 nan 8.230 nan 0.000 0.646 221 R N 1.505 121.983 120.500 -0.037 0.000 3.681 221 R HA 0.069 4.408 4.340 -0.001 0.000 0.252 221 R C -1.685 174.560 176.300 -0.092 0.000 1.000 221 R CA -0.711 55.361 56.100 -0.047 0.000 1.056 221 R CB 0.508 30.785 30.300 -0.039 0.000 1.243 221 R HN 0.311 nan 8.270 nan 0.000 0.549 222 D N 0.800 121.166 120.400 -0.056 0.000 2.487 222 D HA 0.136 4.775 4.640 -0.001 0.000 0.243 222 D C 1.397 177.635 176.300 -0.104 0.000 1.154 222 D CA 2.192 56.157 54.000 -0.058 0.000 0.876 222 D CB 0.735 41.526 40.800 -0.015 0.000 1.161 222 D HN 0.784 nan 8.370 nan 0.000 0.478 223 G N 1.757 110.464 108.800 -0.154 0.000 2.162 223 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.260 223 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.260 223 G C 0.301 174.989 174.900 -0.354 0.000 0.976 223 G CA 0.319 45.328 45.100 -0.152 0.000 0.655 223 G HN 0.432 nan 8.290 nan 0.000 0.533 224 K N -0.741 119.301 120.400 -0.596 0.000 2.328 224 K HA 0.762 5.081 4.320 -0.001 0.000 0.246 224 K C -0.959 175.057 176.600 -0.973 0.000 0.955 224 K CA -0.727 55.254 56.287 -0.510 0.000 0.817 224 K CB 1.786 34.183 32.500 -0.171 0.000 1.208 224 K HN 0.157 nan 8.250 nan 0.000 0.432 225 Y N -1.332 118.977 120.300 0.014 0.000 2.576 225 Y HA 0.462 5.012 4.550 -0.001 0.000 0.346 225 Y C 0.807 176.575 175.900 -0.220 0.000 1.018 225 Y CA -1.069 56.956 58.100 -0.126 0.000 1.050 225 Y CB 1.903 40.202 38.460 -0.267 0.000 1.280 225 Y HN 0.700 nan 8.280 nan 0.000 0.474 226 G N 1.007 109.752 108.800 -0.090 0.000 2.415 226 G HA2 0.458 4.417 3.960 -0.001 0.000 0.269 226 G HA3 0.458 4.417 3.960 -0.001 0.000 0.269 226 G C -1.447 173.089 174.900 -0.606 0.000 1.209 226 G CA -0.154 44.791 45.100 -0.257 0.000 0.835 226 G HN 0.321 nan 8.290 nan 0.000 0.534 227 F N 0.329 119.766 119.950 -0.854 0.000 2.450 227 F HA 0.562 5.088 4.527 -0.001 0.000 0.332 227 F C -0.403 174.809 175.800 -0.979 0.000 1.093 227 F CA -0.341 57.107 58.000 -0.921 0.000 1.003 227 F CB 2.019 40.074 39.000 -1.574 0.000 1.151 227 F HN 0.319 nan 8.300 nan 0.000 0.474 228 Y N -0.008 119.895 120.300 -0.662 0.000 2.462 228 Y HA 0.393 4.942 4.550 -0.001 0.000 0.346 228 Y C 0.138 175.772 175.900 -0.443 0.000 0.976 228 Y CA -1.373 56.321 58.100 -0.677 0.000 1.044 228 Y CB 1.728 39.372 38.460 -1.360 0.000 1.230 228 Y HN 0.398 nan 8.280 nan 0.000 0.455 229 T N 2.678 117.233 114.554 0.003 0.000 2.870 229 T HA -0.034 4.315 4.350 -0.001 0.000 0.300 229 T C -0.148 174.701 174.700 0.248 0.000 0.989 229 T CA -0.110 62.074 62.100 0.139 0.000 1.139 229 T CB -0.167 68.798 68.868 0.161 0.000 0.920 229 T HN 0.460 nan 8.240 nan 0.000 0.537 230 H N 4.644 123.859 119.070 0.242 0.000 3.205 230 H HA 0.127 4.682 4.556 -0.002 0.000 0.262 230 H C 1.077 176.571 175.328 0.276 0.000 1.333 230 H CA -0.546 55.732 56.048 0.383 0.000 1.499 230 H CB -0.225 29.726 29.762 0.314 0.000 1.609 230 H HN 0.397 nan 8.280 nan 0.000 0.498 231 V N 5.823 126.017 119.914 0.466 0.000 2.324 231 V HA -0.310 3.809 4.120 -0.001 0.000 0.250 231 V C 2.212 178.539 176.094 0.387 0.000 1.060 231 V CA 1.980 64.507 62.300 0.377 0.000 1.042 231 V CB -0.898 31.122 31.823 0.329 0.000 0.650 231 V HN 0.585 nan 8.190 nan 0.000 0.450 232 F N 0.944 121.121 119.950 0.378 0.000 2.234 232 F HA -0.087 4.440 4.527 -0.001 0.000 0.299 232 F C 2.498 178.407 175.800 0.181 0.000 1.087 232 F CA 1.365 59.524 58.000 0.264 0.000 1.340 232 F CB -0.333 38.813 39.000 0.243 0.000 1.031 232 F HN -0.055 nan 8.300 nan 0.000 0.500 233 R N 0.559 121.007 120.500 -0.087 0.000 2.127 233 R HA -0.060 4.279 4.340 -0.001 0.000 0.238 233 R C 1.769 177.944 176.300 -0.209 0.000 1.134 233 R CA 1.239 57.131 56.100 -0.348 0.000 0.975 233 R CB -0.836 29.246 30.300 -0.363 0.000 0.865 233 R HN 0.380 nan 8.270 nan 0.000 0.447 234 L N 0.066 121.268 121.223 -0.034 0.000 2.769 234 L HA 0.168 4.507 4.340 -0.001 0.000 0.240 234 L C 1.798 178.763 176.870 0.157 0.000 1.163 234 L CA -0.183 54.719 54.840 0.103 0.000 0.962 234 L CB 0.086 42.251 42.059 0.177 0.000 1.258 234 L HN -0.095 nan 8.230 nan 0.000 0.513 235 K N 1.458 121.855 120.400 -0.005 0.000 2.103 235 K HA -0.172 4.147 4.320 -0.001 0.000 0.207 235 K C 1.935 178.540 176.600 0.009 0.000 1.048 235 K CA 1.566 57.868 56.287 0.026 0.000 0.930 235 K CB 0.082 32.586 32.500 0.006 0.000 0.716 235 K HN 0.111 nan 8.250 nan 0.000 0.444 236 K N -0.956 119.429 120.400 -0.025 0.000 2.063 236 K HA -0.200 4.119 4.320 -0.001 0.000 0.208 236 K C 1.930 178.547 176.600 0.028 0.000 1.048 236 K CA 1.731 58.014 56.287 -0.007 0.000 0.928 236 K CB -0.377 32.120 32.500 -0.005 0.000 0.713 236 K HN 0.351 nan 8.250 nan 0.000 0.442 237 W N 1.662 122.942 121.300 -0.033 0.000 2.381 237 W HA -0.128 4.531 4.660 -0.002 0.000 0.301 237 W C 1.508 177.976 176.519 -0.084 0.000 1.205 237 W CA 1.211 58.529 57.345 -0.045 0.000 1.285 237 W CB -0.236 29.240 29.460 0.027 0.000 1.133 237 W HN -0.071 nan 8.180 nan 0.000 0.521 238 I N 0.598 121.077 120.570 -0.151 0.000 2.163 238 I HA -0.387 3.782 4.170 -0.001 0.000 0.243 238 I C 2.507 178.324 176.117 -0.499 0.000 1.085 238 I CA 1.886 62.940 61.300 -0.410 0.000 1.347 238 I CB -0.779 37.170 38.000 -0.086 0.000 1.044 238 I HN 0.083 nan 8.210 nan 0.000 0.408 239 Q N 0.383 120.001 119.800 -0.303 0.000 2.124 239 Q HA -0.228 4.111 4.340 -0.001 0.000 0.202 239 Q C 2.294 178.087 176.000 -0.344 0.000 0.977 239 Q CA 1.348 56.981 55.803 -0.283 0.000 0.850 239 Q CB -0.084 28.562 28.738 -0.155 0.000 0.901 239 Q HN 0.303 nan 8.270 nan 0.000 0.429 240 K N 0.364 120.554 120.400 -0.350 0.000 2.002 240 K HA -0.149 4.170 4.320 -0.001 0.000 0.209 240 K C 1.920 178.252 176.600 -0.447 0.000 1.048 240 K CA 1.378 57.467 56.287 -0.330 0.000 0.930 240 K CB -0.150 32.188 32.500 -0.269 0.000 0.714 240 K HN 0.099 nan 8.250 nan 0.000 0.438 241 V N 1.950 121.444 119.914 -0.699 0.000 2.295 241 V HA -0.258 3.861 4.120 -0.001 0.000 0.246 241 V C 2.456 178.121 176.094 -0.715 0.000 1.049 241 V CA 1.792 63.624 62.300 -0.779 0.000 1.024 241 V CB -0.320 30.805 31.823 -1.164 0.000 0.648 241 V HN 0.305 nan 8.190 nan 0.000 0.447 242 I N 0.108 120.163 120.570 -0.859 0.000 2.286 242 I HA -0.213 3.956 4.170 -0.001 0.000 0.248 242 I C 2.159 177.975 176.117 -0.501 0.000 1.115 242 I CA 1.446 62.260 61.300 -0.810 0.000 1.392 242 I CB -0.449 37.032 38.000 -0.865 0.000 1.065 242 I HN 0.340 nan 8.210 nan 0.000 0.418 243 D N 0.123 120.243 120.400 -0.467 0.000 2.149 243 D HA -0.192 4.447 4.640 -0.001 0.000 0.201 243 D C 2.082 178.104 176.300 -0.464 0.000 0.972 243 D CA 1.018 54.750 54.000 -0.447 0.000 0.835 243 D CB -0.137 40.485 40.800 -0.296 0.000 0.966 243 D HN 0.396 nan 8.370 nan 0.000 0.476 244 Q N -1.005 118.604 119.800 -0.317 0.000 2.212 244 Q HA 0.022 4.361 4.340 -0.001 0.000 0.199 244 Q C -0.160 175.841 176.000 0.000 0.000 0.950 244 Q CA 0.176 55.879 55.803 -0.167 0.000 0.863 244 Q CB 0.524 29.203 28.738 -0.097 0.000 0.944 244 Q HN 0.172 nan 8.270 nan 0.000 0.465 245 F N 0.000 119.924 119.950 -0.043 0.000 2.286 245 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 245 F CA 0.000 58.076 58.000 0.127 0.000 1.383 245 F CB 0.000 39.103 39.000 0.172 0.000 1.145 245 F HN 0.000 nan 8.300 nan 0.000 0.574