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 2zi2_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 ETXXGQPSVL 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 0.000 176.145 176.117 0.047 0.000 1.063 16 I CA 0.000 61.329 61.300 0.049 0.000 1.566 16 I CB 0.000 38.013 38.000 0.022 0.000 1.214 17 V N 6.020 125.968 119.914 0.056 0.000 2.432 17 V HA 0.404 4.490 4.120 -0.056 0.000 0.275 17 V C 0.902 177.028 176.094 0.054 0.000 1.043 17 V CA -0.154 62.177 62.300 0.051 0.000 0.925 17 V CB 1.042 32.896 31.823 0.052 0.000 0.985 17 V HN 0.869 nan 8.190 nan 0.000 0.466 18 E N 1.855 122.080 120.200 0.042 0.000 2.868 18 E HA -0.168 4.148 4.350 -0.056 0.000 0.278 18 E C 0.585 177.212 176.600 0.045 0.000 1.009 18 E CA 1.039 57.463 56.400 0.041 0.000 0.856 18 E CB -1.166 28.562 29.700 0.047 0.000 1.428 18 E HN 1.001 nan 8.360 nan 0.000 0.423 19 G N -0.113 108.709 108.800 0.037 0.000 2.583 19 G HA2 0.647 4.573 3.960 -0.056 0.000 0.280 19 G HA3 0.647 4.573 3.960 -0.056 0.000 0.280 19 G C 0.028 174.937 174.900 0.015 0.000 1.376 19 G CA 0.397 45.514 45.100 0.028 0.000 1.043 19 G HN 0.343 nan 8.290 nan 0.000 0.538 20 S N -1.388 114.314 115.700 0.004 0.000 2.661 20 S HA 0.483 4.919 4.470 -0.056 0.000 0.285 20 S C -1.409 173.184 174.600 -0.012 0.000 1.138 20 S CA -0.763 57.437 58.200 0.001 0.000 0.855 20 S CB 1.974 65.178 63.200 0.006 0.000 1.136 20 S HN 0.348 nan 8.310 nan 0.000 0.484 21 D N 1.957 122.356 120.400 -0.001 0.000 2.424 21 D HA 0.484 5.090 4.640 -0.056 0.000 0.244 21 D C 0.604 176.915 176.300 0.019 0.000 1.134 21 D CA 0.461 54.463 54.000 0.003 0.000 0.881 21 D CB 1.004 41.826 40.800 0.037 0.000 1.191 21 D HN 0.844 nan 8.370 nan 0.000 0.445 22 A N 2.970 125.803 122.820 0.021 0.000 2.466 22 A HA 0.084 4.370 4.320 -0.056 0.000 0.238 22 A C 0.581 178.224 177.584 0.099 0.000 1.074 22 A CA -0.171 51.887 52.037 0.034 0.000 0.774 22 A CB 0.194 19.199 19.000 0.009 0.000 1.015 22 A HN 0.548 nan 8.150 nan 0.000 0.498 23 E N 0.594 120.788 120.200 -0.009 0.000 2.373 23 E HA 0.200 4.516 4.350 -0.056 0.000 0.263 23 E C -0.192 176.323 176.600 -0.141 0.000 1.073 23 E CA -0.621 55.743 56.400 -0.060 0.000 0.894 23 E CB 0.502 30.161 29.700 -0.069 0.000 1.008 23 E HN 0.454 nan 8.360 nan 0.000 0.420 24 I N 1.923 122.357 120.570 -0.228 0.000 2.752 24 I HA -0.058 4.079 4.170 -0.056 0.000 0.289 24 I C 1.556 177.599 176.117 -0.124 0.000 1.197 24 I CA 1.036 62.189 61.300 -0.246 0.000 1.432 24 I CB -0.583 37.307 38.000 -0.184 0.000 1.359 24 I HN 0.916 nan 8.210 nan 0.000 0.571 25 G N 5.498 114.248 108.800 -0.083 0.000 2.166 25 G HA2 -0.362 3.564 3.960 -0.056 0.000 0.260 25 G HA3 -0.362 3.564 3.960 -0.056 0.000 0.260 25 G C 1.015 175.744 174.900 -0.284 0.000 0.986 25 G CA 0.690 45.702 45.100 -0.145 0.000 0.683 25 G HN 0.654 nan 8.290 nan 0.000 0.527 26 M N -0.025 119.410 119.600 -0.275 0.000 2.394 26 M HA 0.208 4.654 4.480 -0.056 0.000 0.264 26 M C 1.441 177.373 176.300 -0.613 0.000 1.073 26 M CA 1.902 56.991 55.300 -0.352 0.000 1.111 26 M CB 0.260 32.717 32.600 -0.238 0.000 1.401 26 M HN 0.402 nan 8.290 nan 0.000 0.448 27 S N 0.387 115.681 115.700 -0.677 0.000 2.407 27 S HA 0.338 4.774 4.470 -0.056 0.000 0.166 27 S C -2.086 171.855 174.600 -1.097 0.000 1.445 27 S CA -1.162 56.391 58.200 -1.079 0.000 1.260 27 S CB 0.522 63.365 63.200 -0.594 0.000 1.401 27 S HN 0.227 nan 8.310 nan 0.000 0.379 28 P HA 0.079 nan 4.420 nan 0.000 0.242 28 P C 0.691 177.806 177.300 -0.308 0.000 1.197 28 P CA 0.213 62.990 63.100 -0.538 0.000 0.765 28 P CB -0.376 31.070 31.700 -0.423 0.000 0.936 29 W N -0.819 120.465 121.300 -0.026 0.000 3.197 29 W HA 0.385 5.016 4.660 -0.048 0.000 0.274 29 W C 0.645 177.188 176.519 0.039 0.000 1.297 29 W CA -0.580 56.764 57.345 -0.003 0.000 1.662 29 W CB -1.404 28.047 29.460 -0.015 0.000 1.106 29 W HN -0.155 nan 8.180 nan 0.000 0.663 30 Q N 2.159 121.976 119.800 0.029 0.000 2.311 30 Q HA 0.318 4.624 4.340 -0.056 0.000 0.272 30 Q C -0.805 175.338 176.000 0.238 0.000 1.012 30 Q CA 0.246 56.122 55.803 0.121 0.000 0.891 30 Q CB 0.992 29.685 28.738 -0.075 0.000 1.201 30 Q HN 0.107 nan 8.270 nan 0.000 0.391 31 V N 5.567 125.661 119.914 0.300 0.000 2.735 31 V HA 0.436 4.522 4.120 -0.056 0.000 0.310 31 V C -0.477 175.854 176.094 0.394 0.000 1.061 31 V CA -0.860 61.621 62.300 0.302 0.000 0.913 31 V CB 1.954 33.915 31.823 0.231 0.000 1.005 31 V HN 0.944 nan 8.190 nan 0.000 0.428 32 M N 4.972 124.743 119.600 0.284 0.000 2.149 32 M HA 0.553 4.999 4.480 -0.056 0.000 0.342 32 M C -1.456 174.934 176.300 0.150 0.000 1.068 32 M CA -0.585 54.827 55.300 0.186 0.000 0.991 32 M CB 1.122 33.563 32.600 -0.264 0.000 1.596 32 M HN 0.586 nan 8.290 nan 0.000 0.439 33 L N 5.636 126.964 121.223 0.175 0.000 2.290 33 L HA 0.394 4.700 4.340 -0.056 0.000 0.284 33 L C -1.352 175.628 176.870 0.184 0.000 1.078 33 L CA -0.044 54.887 54.840 0.151 0.000 0.815 33 L CB 0.721 42.846 42.059 0.110 0.000 1.162 33 L HN 0.686 nan 8.230 nan 0.000 0.435 34 F N 4.616 124.559 119.950 -0.012 0.000 2.518 34 F HA 0.475 4.979 4.527 -0.038 0.000 0.323 34 F C 0.348 176.133 175.800 -0.024 0.000 1.129 34 F CA -0.752 57.228 58.000 -0.032 0.000 0.920 34 F CB 1.255 40.225 39.000 -0.050 0.000 1.160 34 F HN 0.435 nan 8.300 nan 0.000 0.440 35 R N 2.165 122.318 120.500 -0.578 0.000 2.745 35 R HA 0.319 4.625 4.340 -0.056 0.000 0.251 35 R C -0.338 175.667 176.300 -0.492 0.000 1.257 35 R CA -0.359 55.484 56.100 -0.429 0.000 1.102 35 R CB 0.685 30.765 30.300 -0.366 0.000 1.151 35 R HN 0.605 nan 8.270 nan 0.000 0.571 36 S N 1.494 117.121 115.700 -0.123 0.000 2.465 36 S HA 0.194 4.630 4.470 -0.056 0.000 0.280 36 S C -1.953 172.588 174.600 -0.098 0.000 1.232 36 S CA -1.430 56.714 58.200 -0.094 0.000 1.066 36 S CB 0.242 63.409 63.200 -0.056 0.000 0.929 36 S HN 0.402 nan 8.310 nan 0.000 0.494 37 P HA 0.151 nan 4.420 nan 0.000 0.276 37 P C -0.952 176.234 177.300 -0.190 0.000 1.230 37 P CA -0.408 62.628 63.100 -0.107 0.000 0.776 37 P CB 0.454 32.105 31.700 -0.082 0.000 0.888 38 Q N 2.237 121.936 119.800 -0.169 0.000 2.263 38 Q HA 0.137 4.443 4.340 -0.056 0.000 0.270 38 Q C 0.283 176.035 176.000 -0.414 0.000 1.104 38 Q CA 0.502 56.113 55.803 -0.320 0.000 0.909 38 Q CB 0.238 29.015 28.738 0.065 0.000 1.214 38 Q HN 0.519 nan 8.270 nan 0.000 0.400 39 E N 1.834 121.484 120.200 -0.918 0.000 2.401 39 E HA 0.310 4.626 4.350 -0.056 0.000 0.280 39 E C -1.350 174.974 176.600 -0.459 0.000 1.039 39 E CA -1.003 55.134 56.400 -0.439 0.000 0.814 39 E CB 0.741 30.316 29.700 -0.208 0.000 1.275 39 E HN 0.389 nan 8.360 nan 0.000 0.448 40 L N 2.104 123.313 121.223 -0.023 0.000 2.490 40 L HA 0.127 4.434 4.340 -0.056 0.000 0.274 40 L C -0.176 176.693 176.870 -0.001 0.000 1.201 40 L CA -0.001 54.885 54.840 0.076 0.000 0.869 40 L CB 0.308 42.428 42.059 0.101 0.000 1.123 40 L HN 0.742 nan 8.230 nan 0.000 0.484 41 L N 4.108 125.345 121.223 0.023 0.000 2.467 41 L HA 0.252 4.558 4.340 -0.056 0.000 0.213 41 L C 0.276 177.184 176.870 0.063 0.000 1.053 41 L CA 0.062 54.910 54.840 0.013 0.000 0.847 41 L CB 0.614 42.664 42.059 -0.016 0.000 1.075 41 L HN 0.660 nan 8.230 nan 0.000 0.479 42 c N -2.001 116.662 118.600 0.104 0.000 3.216 42 c HA 0.564 5.100 4.570 -0.056 0.000 0.346 42 c C 0.246 174.455 174.090 0.198 0.000 1.384 42 c CA -0.986 55.417 56.329 0.124 0.000 1.208 42 c CB 0.975 43.518 42.510 0.055 0.000 1.483 42 c HN 0.417 nan 8.230 nan 0.000 0.453 43 G N 0.102 109.028 108.800 0.210 0.000 2.531 43 G HA2 0.925 4.851 3.960 -0.056 0.000 0.313 43 G HA3 0.925 4.851 3.960 -0.056 0.000 0.313 43 G C -0.621 174.403 174.900 0.206 0.000 1.238 43 G CA 0.390 45.648 45.100 0.264 0.000 0.994 43 G HN 1.841 nan 8.290 nan 0.000 0.493 44 A N -1.176 121.780 122.820 0.226 0.000 2.490 44 A HA 0.787 5.073 4.320 -0.056 0.000 0.292 44 A C -0.497 177.227 177.584 0.233 0.000 1.047 44 A CA 0.203 52.364 52.037 0.208 0.000 0.632 44 A CB 0.776 19.891 19.000 0.191 0.000 1.323 44 A HN 2.211 nan 8.150 nan 0.000 0.448 45 S N -0.634 115.203 115.700 0.229 0.000 2.546 45 S HA 0.684 5.120 4.470 -0.056 0.000 0.274 45 S C -1.256 173.487 174.600 0.239 0.000 1.121 45 S CA -0.578 57.775 58.200 0.255 0.000 0.887 45 S CB 1.428 64.772 63.200 0.240 0.000 1.094 45 S HN 1.949 nan 8.310 nan 0.000 0.474 46 L N 3.214 124.593 121.223 0.260 0.000 2.281 46 L HA 0.557 4.863 4.340 -0.056 0.000 0.285 46 L C 0.525 177.506 176.870 0.185 0.000 1.074 46 L CA -0.288 54.687 54.840 0.225 0.000 0.817 46 L CB 0.435 42.618 42.059 0.207 0.000 1.168 46 L HN 0.857 nan 8.230 nan 0.000 0.434 47 I N 1.144 121.828 120.570 0.190 0.000 4.139 47 I HA 0.421 4.557 4.170 -0.056 0.000 0.335 47 I C 0.376 176.590 176.117 0.162 0.000 1.327 47 I CA 0.283 61.666 61.300 0.138 0.000 1.112 47 I CB 0.060 38.138 38.000 0.130 0.000 1.058 47 I HN 0.603 nan 8.210 nan 0.000 0.396 48 S N 0.507 116.355 115.700 0.247 0.000 2.694 48 S HA 0.183 4.619 4.470 -0.056 0.000 0.273 48 S C -0.273 174.559 174.600 0.386 0.000 1.180 48 S CA 0.038 58.419 58.200 0.302 0.000 0.864 48 S CB 0.728 64.113 63.200 0.308 0.000 1.198 48 S HN 0.238 nan 8.310 nan 0.000 0.499 49 D N -0.257 120.362 120.400 0.365 0.000 2.363 49 D HA 0.098 4.704 4.640 -0.056 0.000 0.220 49 D C 1.103 177.477 176.300 0.123 0.000 0.994 49 D CA 0.452 54.594 54.000 0.237 0.000 0.890 49 D CB -0.082 40.648 40.800 -0.117 0.000 0.906 49 D HN 0.447 nan 8.370 nan 0.000 0.530 50 R N -1.504 119.064 120.500 0.114 0.000 2.549 50 R HA 0.184 4.490 4.340 -0.056 0.000 0.361 50 R C -1.017 175.130 176.300 -0.255 0.000 0.969 50 R CA -0.341 55.704 56.100 -0.091 0.000 1.158 50 R CB 0.570 30.753 30.300 -0.195 0.000 1.456 50 R HN 0.077 nan 8.270 nan 0.000 0.540 51 W N 0.393 121.753 121.300 0.101 0.000 2.656 51 W HA 0.457 5.083 4.660 -0.056 0.000 0.327 51 W C -0.525 176.061 176.519 0.112 0.000 1.041 51 W CA -0.663 56.739 57.345 0.095 0.000 1.229 51 W CB 1.897 31.396 29.460 0.065 0.000 1.397 51 W HN -0.366 nan 8.180 nan 0.000 0.479 52 V N 4.915 125.042 119.914 0.355 0.000 2.540 52 V HA 0.430 4.516 4.120 -0.056 0.000 0.302 52 V C -0.793 175.477 176.094 0.293 0.000 1.035 52 V CA -1.054 61.410 62.300 0.274 0.000 0.873 52 V CB 1.563 33.507 31.823 0.202 0.000 0.992 52 V HN 0.337 nan 8.190 nan 0.000 0.428 53 L N 4.287 125.662 121.223 0.253 0.000 2.309 53 L HA 0.872 5.178 4.340 -0.056 0.000 0.282 53 L C 0.023 177.020 176.870 0.211 0.000 1.036 53 L CA 0.975 55.961 54.840 0.243 0.000 0.806 53 L CB 1.840 44.030 42.059 0.220 0.000 1.220 53 L HN 0.866 nan 8.230 nan 0.000 0.429 54 T N 2.649 117.319 114.554 0.194 0.000 2.671 54 T HA 0.796 5.112 4.350 -0.056 0.000 0.300 54 T C -1.384 173.369 174.700 0.088 0.000 1.238 54 T CA -0.057 62.123 62.100 0.134 0.000 1.020 54 T CB 1.128 70.058 68.868 0.104 0.000 1.503 54 T HN 0.855 nan 8.240 nan 0.000 0.497 55 A N 0.649 123.471 122.820 0.003 0.000 2.331 55 A HA 0.711 4.998 4.320 -0.056 0.000 0.283 55 A C 1.493 178.963 177.584 -0.190 0.000 1.142 55 A CA 0.288 52.282 52.037 -0.072 0.000 0.812 55 A CB 0.254 19.169 19.000 -0.143 0.000 1.074 55 A HN 1.182 nan 8.150 nan 0.000 0.497 56 A N 1.433 124.090 122.820 -0.272 0.000 1.940 56 A HA -0.187 4.099 4.320 -0.056 0.000 0.219 56 A C 1.851 179.222 177.584 -0.355 0.000 1.176 56 A CA 1.895 53.637 52.037 -0.491 0.000 0.631 56 A CB -1.067 17.177 19.000 -1.261 0.000 0.814 56 A HN 1.117 nan 8.150 nan 0.000 0.446 57 H N -1.468 117.493 119.070 -0.181 0.000 2.489 57 H HA -0.111 4.411 4.556 -0.056 0.000 0.293 57 H C 1.870 177.221 175.328 0.039 0.000 1.066 57 H CA 1.480 57.568 56.048 0.066 0.000 1.305 57 H CB -0.888 28.979 29.762 0.174 0.000 1.386 57 H HN 0.421 nan 8.280 nan 0.000 0.551 58 c N 1.201 119.525 118.600 -0.462 0.000 2.419 58 c HA 0.115 4.651 4.570 -0.056 0.000 0.283 58 c C 1.522 175.558 174.090 -0.090 0.000 1.373 58 c CA 0.109 56.292 56.329 -0.243 0.000 1.781 58 c CB -0.931 41.449 42.510 -0.217 0.000 1.886 58 c HN 0.340 nan 8.230 nan 0.000 0.520 59 L N -0.993 120.183 121.223 -0.079 0.000 2.313 59 L HA 0.452 4.758 4.340 -0.056 0.000 0.268 59 L C 0.304 177.158 176.870 -0.027 0.000 1.010 59 L CA -0.055 54.760 54.840 -0.042 0.000 0.814 59 L CB 1.226 43.264 42.059 -0.034 0.000 1.304 59 L HN -0.130 nan 8.230 nan 0.000 0.441 60 T N -1.255 113.275 114.554 -0.040 0.000 2.936 60 T HA 0.184 4.500 4.350 -0.056 0.000 0.282 60 T C 0.775 175.449 174.700 -0.042 0.000 1.003 60 T CA -0.375 61.699 62.100 -0.044 0.000 1.005 60 T CB 1.342 70.184 68.868 -0.044 0.000 1.097 60 T HN 0.643 nan 8.240 nan 0.000 0.532 61 E N 1.465 121.634 120.200 -0.051 0.000 2.108 61 E HA -0.162 4.155 4.350 -0.056 0.000 0.203 61 E C 1.663 178.242 176.600 -0.034 0.000 1.022 61 E CA 1.795 58.166 56.400 -0.048 0.000 0.823 61 E CB -0.184 29.477 29.700 -0.065 0.000 0.744 61 E HN 0.445 nan 8.360 nan 0.000 0.456 62 N N 0.604 119.283 118.700 -0.035 0.000 2.571 62 N HA -0.067 4.639 4.740 -0.056 0.000 0.189 62 N C 0.245 175.740 175.510 -0.026 0.000 1.154 62 N CA 0.558 53.592 53.050 -0.027 0.000 0.907 62 N CB 0.105 38.575 38.487 -0.028 0.000 0.977 62 N HN 0.161 nan 8.380 nan 0.000 0.449 63 D N -0.244 120.138 120.400 -0.030 0.000 2.348 63 D HA 0.113 4.719 4.640 -0.056 0.000 0.211 63 D C 0.273 176.553 176.300 -0.034 0.000 0.998 63 D CA 0.428 54.407 54.000 -0.036 0.000 0.873 63 D CB 0.664 41.438 40.800 -0.043 0.000 0.925 63 D HN 0.244 nan 8.370 nan 0.000 0.524 64 L N -0.259 120.955 121.223 -0.014 0.000 2.327 64 L HA 0.552 4.858 4.340 -0.056 0.000 0.258 64 L C -0.684 176.211 176.870 0.042 0.000 1.024 64 L CA -0.938 53.907 54.840 0.009 0.000 0.825 64 L CB 2.238 44.304 42.059 0.011 0.000 1.386 64 L HN -0.331 nan 8.230 nan 0.000 0.417 65 L N 0.725 122.003 121.223 0.093 0.000 2.371 65 L HA 0.662 4.968 4.340 -0.056 0.000 0.262 65 L C -0.897 176.045 176.870 0.121 0.000 1.006 65 L CA -0.900 54.005 54.840 0.108 0.000 0.818 65 L CB 2.628 44.776 42.059 0.148 0.000 1.354 65 L HN 0.195 nan 8.230 nan 0.000 0.415 66 V N 1.983 121.949 119.914 0.087 0.000 2.427 66 V HA 0.486 4.572 4.120 -0.056 0.000 0.286 66 V C -0.266 175.865 176.094 0.062 0.000 1.034 66 V CA -0.507 61.847 62.300 0.090 0.000 0.893 66 V CB 1.686 33.561 31.823 0.088 0.000 0.982 66 V HN 0.637 nan 8.190 nan 0.000 0.452 67 R N 5.547 126.072 120.500 0.041 0.000 2.393 67 R HA 0.688 4.994 4.340 -0.056 0.000 0.315 67 R C -1.166 175.157 176.300 0.039 0.000 0.952 67 R CA -0.425 55.666 56.100 -0.016 0.000 0.842 67 R CB 1.708 31.914 30.300 -0.156 0.000 1.163 67 R HN 0.581 nan 8.270 nan 0.000 0.450 68 I N 0.641 121.247 120.570 0.059 0.000 2.530 68 I HA 0.436 4.573 4.170 -0.056 0.000 0.297 68 I C 0.954 177.126 176.117 0.091 0.000 1.011 68 I CA -0.578 60.787 61.300 0.108 0.000 1.107 68 I CB 2.149 40.224 38.000 0.124 0.000 1.285 68 I HN 0.891 nan 8.210 nan 0.000 0.436 69 G N 3.361 112.231 108.800 0.116 0.000 2.141 69 G HA2 -0.208 3.718 3.960 -0.056 0.000 0.242 69 G HA3 -0.208 3.718 3.960 -0.056 0.000 0.242 69 G C 0.090 175.034 174.900 0.073 0.000 0.982 69 G CA -0.379 44.785 45.100 0.107 0.000 0.662 69 G HN 0.579 nan 8.290 nan 0.000 0.527 70 K N -1.189 119.295 120.400 0.139 0.000 2.126 70 K HA 0.580 4.866 4.320 -0.056 0.000 0.257 70 K C 0.794 177.606 176.600 0.353 0.000 1.007 70 K CA -0.321 56.059 56.287 0.156 0.000 0.928 70 K CB 1.102 33.640 32.500 0.064 0.000 1.013 70 K HN 0.305 nan 8.250 nan 0.000 0.473 71 H N -0.456 118.711 119.070 0.162 0.000 2.067 71 H HA 0.123 4.633 4.556 -0.076 0.000 0.220 71 H C 0.110 175.624 175.328 0.309 0.000 0.883 71 H CA 0.289 56.457 56.048 0.200 0.000 1.042 71 H CB 0.328 30.108 29.762 0.031 0.000 1.305 71 H HN 0.470 nan 8.280 nan 0.000 0.430 72 S N 0.795 116.556 115.700 0.101 0.000 2.562 72 S HA 0.074 4.510 4.470 -0.056 0.000 0.281 72 S C 1.495 176.041 174.600 -0.090 0.000 1.333 72 S CA -0.161 58.039 58.200 0.001 0.000 1.052 72 S CB 0.740 63.926 63.200 -0.023 0.000 0.884 72 S HN 0.531 nan 8.310 nan 0.000 0.506 73 R N 1.909 122.355 120.500 -0.089 0.000 2.070 73 R HA -0.091 4.215 4.340 -0.056 0.000 0.232 73 R C 2.122 178.244 176.300 -0.296 0.000 1.138 73 R CA 2.338 58.219 56.100 -0.364 0.000 0.936 73 R CB -0.868 29.404 30.300 -0.047 0.000 0.839 73 R HN 0.873 nan 8.270 nan 0.000 0.429 74 T N -2.193 112.281 114.554 -0.132 0.000 3.031 74 T HA 0.222 4.538 4.350 -0.056 0.000 0.254 74 T C 1.234 175.887 174.700 -0.079 0.000 1.060 74 T CA 0.399 62.450 62.100 -0.081 0.000 1.135 74 T CB -0.341 68.513 68.868 -0.024 0.000 0.896 74 T HN 0.322 nan 8.240 nan 0.000 0.472 75 R N 0.408 120.861 120.500 -0.078 0.000 2.582 75 R HA 0.569 4.875 4.340 -0.056 0.000 0.271 75 R C -0.009 176.255 176.300 -0.060 0.000 1.078 75 R CA -0.538 55.532 56.100 -0.050 0.000 1.127 75 R CB -0.594 29.677 30.300 -0.048 0.000 1.038 75 R HN 0.565 nan 8.270 nan 0.000 0.500 76 Y N 0.704 120.931 120.300 -0.123 0.000 2.488 76 Y HA 0.664 5.190 4.550 -0.040 0.000 0.385 76 Y C 0.532 176.366 175.900 -0.109 0.000 1.371 76 Y CA -0.786 57.231 58.100 -0.139 0.000 1.712 76 Y CB 0.981 39.368 38.460 -0.120 0.000 1.715 76 Y HN 0.822 nan 8.280 nan 0.000 0.607 77 R N 1.050 121.156 120.500 -0.657 0.000 2.633 77 R HA 0.198 4.505 4.340 -0.056 0.000 0.255 77 R C -1.050 175.103 176.300 -0.245 0.000 1.106 77 R CA -0.203 55.633 56.100 -0.440 0.000 0.959 77 R CB 0.574 30.788 30.300 -0.143 0.000 1.259 77 R HN 0.847 nan 8.270 nan 0.000 0.453 78 N N 1.687 120.292 118.700 -0.159 0.000 2.909 78 N HA -0.212 4.495 4.740 -0.056 0.000 0.242 78 N C 0.001 175.448 175.510 -0.106 0.000 0.975 78 N CA 2.039 55.038 53.050 -0.086 0.000 0.921 78 N CB -1.011 37.440 38.487 -0.060 0.000 1.112 78 N HN 0.638 nan 8.380 nan 0.000 0.581 79 I N -0.456 119.998 120.570 -0.194 0.000 3.669 79 I HA 0.033 4.169 4.170 -0.056 0.000 0.255 79 I C 0.902 176.927 176.117 -0.153 0.000 1.144 79 I CA -0.253 60.906 61.300 -0.235 0.000 1.447 79 I CB 0.064 37.799 38.000 -0.443 0.000 1.622 79 I HN 0.117 nan 8.210 nan 0.000 0.435 80 E N 3.314 123.386 120.200 -0.213 0.000 2.392 80 E HA 0.221 4.537 4.350 -0.056 0.000 0.259 80 E C -0.808 175.760 176.600 -0.054 0.000 1.108 80 E CA -0.312 56.014 56.400 -0.123 0.000 0.916 80 E CB 0.803 30.400 29.700 -0.172 0.000 0.989 80 E HN -0.041 nan 8.360 nan 0.000 0.432 81 K N 2.030 122.436 120.400 0.011 0.000 2.316 81 K HA 0.494 4.780 4.320 -0.056 0.000 0.251 81 K C -0.619 176.009 176.600 0.048 0.000 0.934 81 K CA -0.716 55.599 56.287 0.046 0.000 0.802 81 K CB 1.828 34.367 32.500 0.066 0.000 1.171 81 K HN 0.560 nan 8.250 nan 0.000 0.426 82 I N 1.426 122.030 120.570 0.057 0.000 2.406 82 I HA 0.288 4.425 4.170 -0.056 0.000 0.290 82 I C -0.275 175.864 176.117 0.037 0.000 0.999 82 I CA -0.537 60.787 61.300 0.040 0.000 1.124 82 I CB 2.005 40.026 38.000 0.036 0.000 1.289 82 I HN 0.345 nan 8.210 nan 0.000 0.441 83 S N 6.459 122.181 115.700 0.037 0.000 2.542 83 S HA 0.627 5.064 4.470 -0.056 0.000 0.293 83 S C -0.424 174.190 174.600 0.023 0.000 1.089 83 S CA -0.791 57.426 58.200 0.028 0.000 0.961 83 S CB 2.207 65.426 63.200 0.031 0.000 1.062 83 S HN 0.463 nan 8.310 nan 0.000 0.483 84 M N 2.656 122.260 119.600 0.007 0.000 2.314 84 M HA 0.394 4.840 4.480 -0.056 0.000 0.342 84 M C -1.047 175.242 176.300 -0.018 0.000 1.171 84 M CA -0.748 54.550 55.300 -0.002 0.000 1.098 84 M CB 0.563 33.158 32.600 -0.009 0.000 1.559 84 M HN 0.244 nan 8.290 nan 0.000 0.459 85 L N 2.254 123.465 121.223 -0.021 0.000 2.292 85 L HA 0.204 4.511 4.340 -0.056 0.000 0.284 85 L C 1.166 177.997 176.870 -0.064 0.000 1.065 85 L CA 0.519 55.334 54.840 -0.043 0.000 0.806 85 L CB 0.724 42.764 42.059 -0.032 0.000 1.175 85 L HN 0.846 nan 8.230 nan 0.000 0.431 86 E N 2.713 122.859 120.200 -0.091 0.000 2.051 86 E HA -0.076 4.240 4.350 -0.056 0.000 0.189 86 E C 0.027 176.552 176.600 -0.125 0.000 0.979 86 E CA 0.808 57.150 56.400 -0.098 0.000 0.803 86 E CB 0.633 30.267 29.700 -0.110 0.000 0.761 86 E HN 0.515 nan 8.360 nan 0.000 0.451 87 K N -0.005 120.300 120.400 -0.158 0.000 2.569 87 K HA 0.349 4.635 4.320 -0.056 0.000 0.259 87 K C -1.799 174.631 176.600 -0.283 0.000 0.932 87 K CA -0.324 55.799 56.287 -0.274 0.000 0.833 87 K CB 1.347 33.621 32.500 -0.376 0.000 1.340 87 K HN -0.021 nan 8.250 nan 0.000 0.429 88 I N 4.376 124.747 120.570 -0.333 0.000 2.392 88 I HA 0.366 4.502 4.170 -0.056 0.000 0.295 88 I C -0.932 174.967 176.117 -0.364 0.000 0.985 88 I CA -0.822 60.367 61.300 -0.185 0.000 1.221 88 I CB 0.937 38.889 38.000 -0.079 0.000 1.366 88 I HN 0.547 nan 8.210 nan 0.000 0.467 89 Y N 6.249 126.647 120.300 0.163 0.000 2.331 89 Y HA 0.529 5.044 4.550 -0.057 0.000 0.334 89 Y C -0.015 176.111 175.900 0.378 0.000 0.960 89 Y CA -0.683 57.566 58.100 0.248 0.000 1.130 89 Y CB 1.258 39.876 38.460 0.264 0.000 1.164 89 Y HN 0.256 nan 8.280 nan 0.000 0.458 90 I N 2.646 123.448 120.570 0.386 0.000 2.460 90 I HA 0.184 4.320 4.170 -0.056 0.000 0.298 90 I C 0.130 176.312 176.117 0.108 0.000 0.989 90 I CA -0.923 60.505 61.300 0.213 0.000 1.173 90 I CB 1.430 39.510 38.000 0.134 0.000 1.338 90 I HN 0.693 nan 8.210 nan 0.000 0.456 91 H N 7.848 126.663 119.070 -0.424 0.000 3.034 91 H HA 0.021 4.543 4.556 -0.057 0.000 0.324 91 H C -1.439 173.774 175.328 -0.191 0.000 1.015 91 H CA -0.473 55.104 56.048 -0.784 0.000 1.429 91 H CB 0.979 30.229 29.762 -0.854 0.000 1.429 91 H HN 0.301 nan 8.280 nan 0.000 0.585 92 P HA -0.113 nan 4.420 nan 0.000 0.226 92 P C 0.241 177.643 177.300 0.172 0.000 1.153 92 P CA 1.191 64.335 63.100 0.073 0.000 0.777 92 P CB 0.391 32.114 31.700 0.039 0.000 0.794 93 R N -1.384 119.329 120.500 0.355 0.000 2.586 93 R HA 0.130 4.436 4.340 -0.056 0.000 0.336 93 R C 0.146 176.508 176.300 0.104 0.000 1.060 93 R CA -0.719 55.498 56.100 0.194 0.000 1.079 93 R CB -0.340 30.052 30.300 0.153 0.000 1.317 93 R HN 0.113 nan 8.270 nan 0.000 0.568 94 Y N 2.330 122.649 120.300 0.032 0.000 2.729 94 Y HA -0.048 4.469 4.550 -0.055 0.000 0.331 94 Y C 0.053 175.950 175.900 -0.005 0.000 1.208 94 Y CA -0.558 57.538 58.100 -0.008 0.000 1.521 94 Y CB 0.091 38.602 38.460 0.085 0.000 1.233 94 Y HN -0.084 nan 8.280 nan 0.000 0.539 95 N N 8.625 127.154 118.700 -0.285 0.000 3.083 95 N HA 0.031 4.737 4.740 -0.056 0.000 0.260 95 N C -0.383 174.775 175.510 -0.586 0.000 1.163 95 N CA -0.560 52.209 53.050 -0.468 0.000 1.060 95 N CB -0.256 38.065 38.487 -0.277 0.000 1.345 95 N HN 0.787 nan 8.380 nan 0.000 0.515 96 W N 3.246 124.044 121.300 -0.837 0.000 2.423 96 W HA 0.193 4.820 4.660 -0.056 0.000 0.447 96 W C 0.862 177.190 176.519 -0.318 0.000 0.711 96 W CA -0.638 56.346 57.345 -0.602 0.000 2.283 96 W CB -0.807 28.304 29.460 -0.581 0.000 0.914 96 W HN 0.482 nan 8.180 nan 0.000 0.641 97 E N 3.000 123.004 120.200 -0.328 0.000 2.351 97 E HA -0.375 3.941 4.350 -0.056 0.000 0.249 97 E C 1.185 177.613 176.600 -0.287 0.000 1.062 97 E CA 3.210 59.451 56.400 -0.265 0.000 1.066 97 E CB -0.233 29.319 29.700 -0.247 0.000 0.955 97 E HN 0.472 nan 8.360 nan 0.000 0.504 98 N N -1.099 117.420 118.700 -0.301 0.000 2.184 98 N HA 0.072 4.778 4.740 -0.056 0.000 0.234 98 N C 0.241 175.526 175.510 -0.374 0.000 1.282 98 N CA 0.370 53.179 53.050 -0.402 0.000 0.877 98 N CB 0.054 38.345 38.487 -0.326 0.000 1.184 98 N HN 0.387 nan 8.380 nan 0.000 0.510 99 L N -0.575 120.518 121.223 -0.216 0.000 4.089 99 L HA -0.227 4.079 4.340 -0.056 0.000 0.408 99 L C -0.539 176.392 176.870 0.102 0.000 1.184 99 L CA 0.623 55.466 54.840 0.006 0.000 0.947 99 L CB -1.958 40.093 42.059 -0.013 0.000 2.066 99 L HN 0.190 nan 8.230 nan 0.000 0.851 100 D N 1.805 122.207 120.400 0.003 0.000 2.488 100 D HA 0.144 4.750 4.640 -0.056 0.000 0.238 100 D C 0.954 177.282 176.300 0.047 0.000 1.138 100 D CA 0.527 54.540 54.000 0.022 0.000 0.873 100 D CB 0.425 41.195 40.800 -0.051 0.000 1.183 100 D HN 0.218 nan 8.370 nan 0.000 0.458 101 R N 1.565 122.060 120.500 -0.009 0.000 3.332 101 R HA -0.212 4.094 4.340 -0.056 0.000 0.263 101 R C -0.746 175.543 176.300 -0.018 0.000 1.053 101 R CA 0.446 56.453 56.100 -0.155 0.000 0.705 101 R CB -1.877 28.126 30.300 -0.495 0.000 1.166 101 R HN 0.437 nan 8.270 nan 0.000 0.427 102 D N 1.467 121.924 120.400 0.095 0.000 2.508 102 D HA 0.376 4.983 4.640 -0.056 0.000 0.224 102 D C -0.168 176.119 176.300 -0.020 0.000 1.171 102 D CA 0.106 54.148 54.000 0.071 0.000 1.006 102 D CB 0.117 41.066 40.800 0.249 0.000 1.073 102 D HN 0.409 nan 8.370 nan 0.000 0.513 103 I N 1.134 121.621 120.570 -0.138 0.000 2.775 103 I HA 0.654 4.790 4.170 -0.056 0.000 0.295 103 I C -1.897 174.199 176.117 -0.035 0.000 1.287 103 I CA -0.574 60.714 61.300 -0.021 0.000 1.029 103 I CB 1.744 39.781 38.000 0.063 0.000 1.282 103 I HN 0.282 nan 8.210 nan 0.000 0.426 104 A N 7.047 129.966 122.820 0.164 0.000 2.549 104 A HA 0.812 5.098 4.320 -0.056 0.000 0.297 104 A C -2.070 175.781 177.584 0.444 0.000 1.061 104 A CA -0.524 51.697 52.037 0.306 0.000 0.690 104 A CB 1.710 20.788 19.000 0.131 0.000 1.287 104 A HN 0.625 nan 8.150 nan 0.000 0.402 105 L N 1.373 122.937 121.223 0.568 0.000 2.334 105 L HA 0.688 4.994 4.340 -0.056 0.000 0.276 105 L C -0.382 176.805 176.870 0.528 0.000 1.014 105 L CA -0.281 54.863 54.840 0.507 0.000 0.815 105 L CB 1.885 44.174 42.059 0.384 0.000 1.268 105 L HN 0.746 nan 8.230 nan 0.000 0.428 106 M N 3.474 123.343 119.600 0.448 0.000 2.197 106 M HA 0.386 4.832 4.480 -0.056 0.000 0.301 106 M C -0.761 175.599 176.300 0.101 0.000 0.987 106 M CA -0.460 54.993 55.300 0.254 0.000 0.921 106 M CB 2.256 34.944 32.600 0.147 0.000 1.569 106 M HN 0.361 nan 8.290 nan 0.000 0.431 107 K N 4.055 124.375 120.400 -0.134 0.000 2.183 107 K HA 0.609 4.896 4.320 -0.056 0.000 0.274 107 K C -1.182 175.219 176.600 -0.331 0.000 1.009 107 K CA -0.472 55.432 56.287 -0.638 0.000 0.888 107 K CB 0.966 32.940 32.500 -0.877 0.000 1.078 107 K HN 0.704 nan 8.250 nan 0.000 0.459 108 L N 4.462 125.498 121.223 -0.313 0.000 2.418 108 L HA 0.200 4.506 4.340 -0.056 0.000 0.265 108 L C 1.531 178.311 176.870 -0.150 0.000 1.143 108 L CA -0.495 54.250 54.840 -0.159 0.000 0.809 108 L CB 0.824 42.827 42.059 -0.094 0.000 1.124 108 L HN 0.692 nan 8.230 nan 0.000 0.456 109 K N 1.146 121.491 120.400 -0.091 0.000 2.097 109 K HA -0.043 4.243 4.320 -0.056 0.000 0.206 109 K C -0.029 176.534 176.600 -0.061 0.000 1.049 109 K CA 1.340 57.584 56.287 -0.071 0.000 0.933 109 K CB 0.091 32.564 32.500 -0.046 0.000 0.717 109 K HN 0.547 nan 8.250 nan 0.000 0.442 110 K N 0.706 121.075 120.400 -0.052 0.000 2.443 110 K HA 0.347 4.633 4.320 -0.056 0.000 0.251 110 K C -2.801 173.772 176.600 -0.045 0.000 0.972 110 K CA -2.205 54.055 56.287 -0.044 0.000 0.833 110 K CB 1.597 34.080 32.500 -0.028 0.000 1.317 110 K HN -0.183 nan 8.250 nan 0.000 0.441 111 P HA -0.011 nan 4.420 nan 0.000 0.269 111 P C -0.399 176.881 177.300 -0.032 0.000 1.209 111 P CA -0.367 62.703 63.100 -0.049 0.000 0.776 111 P CB 0.835 32.490 31.700 -0.074 0.000 0.876 112 V N 2.124 122.038 119.914 0.001 0.000 2.617 112 V HA 0.579 4.665 4.120 -0.056 0.000 0.298 112 V C -0.106 175.988 176.094 0.001 0.000 1.048 112 V CA -0.751 61.577 62.300 0.045 0.000 0.964 112 V CB 1.185 33.085 31.823 0.128 0.000 1.004 112 V HN 0.756 nan 8.190 nan 0.000 0.466 113 A N 6.025 128.867 122.820 0.036 0.000 2.320 113 A HA 0.675 4.961 4.320 -0.056 0.000 0.287 113 A C -0.494 177.208 177.584 0.197 0.000 1.181 113 A CA -0.395 51.648 52.037 0.010 0.000 0.831 113 A CB -0.005 19.007 19.000 0.021 0.000 1.102 113 A HN 0.654 nan 8.150 nan 0.000 0.513 114 F N 1.696 121.678 119.950 0.053 0.000 2.410 114 F HA 0.530 5.022 4.527 -0.059 0.000 0.334 114 F C 1.295 177.140 175.800 0.075 0.000 1.134 114 F CA -0.150 57.896 58.000 0.077 0.000 1.227 114 F CB 0.991 40.043 39.000 0.087 0.000 1.194 114 F HN 0.780 nan 8.300 nan 0.000 0.571 115 S N -0.301 115.558 115.700 0.265 0.000 2.757 115 S HA 0.317 4.753 4.470 -0.056 0.000 0.285 115 S C 0.046 174.614 174.600 -0.053 0.000 1.196 115 S CA -0.749 57.515 58.200 0.107 0.000 0.856 115 S CB 1.224 64.507 63.200 0.138 0.000 1.212 115 S HN 0.325 nan 8.310 nan 0.000 0.516 116 D N -0.015 120.199 120.400 -0.309 0.000 2.263 116 D HA 0.053 4.659 4.640 -0.056 0.000 0.208 116 D C 0.717 176.628 176.300 -0.649 0.000 0.971 116 D CA 1.515 55.157 54.000 -0.596 0.000 0.867 116 D CB -0.270 39.948 40.800 -0.969 0.000 0.929 116 D HN 0.597 nan 8.370 nan 0.000 0.492 117 Y N -0.721 119.552 120.300 -0.045 0.000 2.444 117 Y HA 0.370 4.905 4.550 -0.024 0.000 0.249 117 Y C 0.658 176.525 175.900 -0.055 0.000 1.134 117 Y CA -0.243 57.813 58.100 -0.073 0.000 1.261 117 Y CB 0.808 39.237 38.460 -0.051 0.000 1.143 117 Y HN -0.196 nan 8.280 nan 0.000 0.523 118 I N 0.648 121.278 120.570 0.101 0.000 2.476 118 I HA 0.340 4.476 4.170 -0.056 0.000 0.281 118 I C -1.271 174.870 176.117 0.041 0.000 1.040 118 I CA -0.457 60.907 61.300 0.106 0.000 1.094 118 I CB 1.378 39.493 38.000 0.192 0.000 1.219 118 I HN 0.063 nan 8.210 nan 0.000 0.450 119 H N 7.152 126.104 119.070 -0.197 0.000 3.123 119 H HA 0.407 4.928 4.556 -0.058 0.000 0.346 119 H C -2.938 172.285 175.328 -0.175 0.000 1.138 119 H CA -0.980 54.821 56.048 -0.412 0.000 1.273 119 H CB 3.079 32.707 29.762 -0.224 0.000 1.926 119 H HN 0.202 nan 8.280 nan 0.000 0.524 120 P HA 0.107 nan 4.420 nan 0.000 0.277 120 P C -0.563 176.776 177.300 0.065 0.000 1.240 120 P CA -0.319 62.701 63.100 -0.134 0.000 0.798 120 P CB 1.697 33.262 31.700 -0.225 0.000 0.979 121 V N 2.876 122.765 119.914 -0.043 0.000 2.863 121 V HA 0.216 4.302 4.120 -0.056 0.000 0.307 121 V C -0.004 175.903 176.094 -0.312 0.000 1.061 121 V CA -0.381 61.615 62.300 -0.506 0.000 1.024 121 V CB 1.085 32.271 31.823 -1.062 0.000 1.049 121 V HN 0.692 nan 8.190 nan 0.000 0.471 122 C N 5.402 124.458 119.300 -0.407 0.000 2.534 122 C HA 0.499 4.925 4.460 -0.056 0.000 0.385 122 C C 0.153 175.083 174.990 -0.101 0.000 1.264 122 C CA -0.811 58.012 59.018 -0.326 0.000 2.342 122 C CB -0.084 27.186 27.740 -0.783 0.000 2.564 122 C HN 0.715 nan 8.230 nan 0.000 0.603 123 L N 3.992 125.257 121.223 0.070 0.000 2.325 123 L HA 0.438 4.744 4.340 -0.056 0.000 0.278 123 L C -2.001 175.091 176.870 0.370 0.000 1.023 123 L CA -1.536 53.430 54.840 0.209 0.000 0.811 123 L CB 1.262 43.411 42.059 0.151 0.000 1.249 123 L HN 0.439 nan 8.230 nan 0.000 0.431 124 P HA 0.070 nan 4.420 nan 0.000 0.271 124 P C -1.374 176.032 177.300 0.176 0.000 1.216 124 P CA -0.350 62.858 63.100 0.180 0.000 0.776 124 P CB 0.585 32.340 31.700 0.092 0.000 0.881 125 D N 0.666 121.055 120.400 -0.018 0.000 2.387 125 D HA 0.175 4.781 4.640 -0.056 0.000 0.251 125 D C 1.414 177.453 176.300 -0.434 0.000 1.141 125 D CA -0.868 53.106 54.000 -0.044 0.000 0.987 125 D CB 0.915 41.690 40.800 -0.041 0.000 1.116 125 D HN 0.232 nan 8.370 nan 0.000 0.491 126 R N -0.216 119.989 120.500 -0.493 0.000 2.127 126 R HA -0.214 4.093 4.340 -0.056 0.000 0.238 126 R C 1.113 177.093 176.300 -0.534 0.000 1.134 126 R CA 1.524 57.093 56.100 -0.886 0.000 0.975 126 R CB -0.011 30.129 30.300 -0.268 0.000 0.865 126 R HN 0.538 nan 8.270 nan 0.000 0.447 127 E N -0.214 119.796 120.200 -0.318 0.000 2.072 127 E HA -0.013 4.303 4.350 -0.056 0.000 0.190 127 E C 0.248 176.682 176.600 -0.278 0.000 0.982 127 E CA 0.942 57.199 56.400 -0.239 0.000 0.803 127 E CB -0.038 29.570 29.700 -0.155 0.000 0.755 127 E HN 0.121 nan 8.360 nan 0.000 0.453 128 T N 1.595 115.941 114.554 -0.346 0.000 2.829 128 T HA 0.116 4.432 4.350 -0.056 0.000 0.293 128 T C 0.904 175.380 174.700 -0.373 0.000 0.970 128 T CA 0.568 62.420 62.100 -0.414 0.000 1.168 128 T CB 0.126 68.577 68.868 -0.696 0.000 0.911 128 T HN 0.218 nan 8.240 nan 0.000 0.535 129 L N 1.569 122.720 121.223 -0.119 0.000 2.058 129 L HA -0.137 4.169 4.340 -0.056 0.000 0.485 129 L C 0.481 177.266 176.870 -0.142 0.000 0.735 129 L CA 0.377 55.209 54.840 -0.015 0.000 2.852 129 L CB -0.862 41.160 42.059 -0.062 0.000 0.918 129 L HN 0.532 nan 8.230 nan 0.000 0.669 130 L N 2.814 123.873 121.223 -0.273 0.000 2.399 130 L HA 0.210 4.516 4.340 -0.056 0.000 0.257 130 L C 0.226 176.854 176.870 -0.404 0.000 1.236 130 L CA 0.548 55.160 54.840 -0.380 0.000 1.144 130 L CB 0.176 41.978 42.059 -0.428 0.000 1.379 130 L HN 0.204 nan 8.230 nan 0.000 0.414 131 Q N 1.479 120.962 119.800 -0.528 0.000 2.375 131 Q HA 0.561 4.867 4.340 -0.056 0.000 0.271 131 Q C -0.260 175.482 176.000 -0.430 0.000 1.074 131 Q CA -0.875 54.565 55.803 -0.606 0.000 0.808 131 Q CB 2.838 30.914 28.738 -1.103 0.000 1.327 131 Q HN 0.543 nan 8.270 nan 0.000 0.441 132 A N 0.790 123.448 122.820 -0.271 0.000 2.565 132 A HA 0.362 4.649 4.320 -0.056 0.000 0.237 132 A C 1.245 178.791 177.584 -0.063 0.000 1.053 132 A CA 1.336 53.282 52.037 -0.151 0.000 0.755 132 A CB -0.640 18.288 19.000 -0.120 0.000 0.980 132 A HN 1.094 nan 8.150 nan 0.000 0.506 133 G N 0.649 109.458 108.800 0.015 0.000 2.268 133 G HA2 -0.236 3.690 3.960 -0.056 0.000 0.240 133 G HA3 -0.236 3.690 3.960 -0.056 0.000 0.240 133 G C 0.124 175.157 174.900 0.221 0.000 1.010 133 G CA 0.393 45.556 45.100 0.105 0.000 0.618 133 G HN 0.823 nan 8.290 nan 0.000 0.516 134 Y N 2.031 122.296 120.300 -0.058 0.000 2.425 134 Y HA 0.514 5.030 4.550 -0.057 0.000 0.331 134 Y C 1.190 177.072 175.900 -0.030 0.000 1.157 134 Y CA -0.578 57.490 58.100 -0.053 0.000 1.372 134 Y CB 0.601 39.015 38.460 -0.077 0.000 1.253 134 Y HN 0.118 nan 8.280 nan 0.000 0.536 135 K N 1.850 122.293 120.400 0.072 0.000 2.143 135 K HA 0.615 4.901 4.320 -0.056 0.000 0.272 135 K C 0.368 176.952 176.600 -0.027 0.000 1.001 135 K CA -0.431 55.871 56.287 0.026 0.000 0.915 135 K CB 1.321 33.815 32.500 -0.009 0.000 1.047 135 K HN 0.883 nan 8.250 nan 0.000 0.458 136 G N 1.224 109.925 108.800 -0.166 0.000 3.108 136 G HA2 0.534 4.460 3.960 -0.056 0.000 0.268 136 G HA3 0.534 4.460 3.960 -0.056 0.000 0.268 136 G C -1.361 173.152 174.900 -0.646 0.000 1.361 136 G CA -0.588 44.131 45.100 -0.636 0.000 1.047 136 G HN 0.510 nan 8.290 nan 0.000 0.540 137 R N -0.757 119.330 120.500 -0.689 0.000 2.575 137 R HA 0.612 4.918 4.340 -0.056 0.000 0.293 137 R C -1.647 174.481 176.300 -0.287 0.000 0.983 137 R CA -0.415 55.495 56.100 -0.316 0.000 0.887 137 R CB 2.173 32.435 30.300 -0.064 0.000 1.184 137 R HN 0.345 nan 8.270 nan 0.000 0.445 138 V N 2.796 122.642 119.914 -0.112 0.000 2.628 138 V HA 0.561 4.647 4.120 -0.056 0.000 0.306 138 V C -0.254 175.847 176.094 0.010 0.000 1.045 138 V CA -0.683 61.635 62.300 0.031 0.000 0.905 138 V CB 1.999 33.935 31.823 0.189 0.000 0.997 138 V HN 0.984 nan 8.190 nan 0.000 0.436 139 T N 0.254 114.810 114.554 0.004 0.000 2.900 139 T HA 0.951 5.267 4.350 -0.056 0.000 0.295 139 T C -0.176 174.436 174.700 -0.146 0.000 1.044 139 T CA -0.419 61.616 62.100 -0.109 0.000 0.995 139 T CB 2.081 70.848 68.868 -0.168 0.000 1.072 139 T HN 1.427 nan 8.240 nan 0.000 0.473 140 G N -0.086 108.539 108.800 -0.291 0.000 2.368 140 G HA2 0.411 4.337 3.960 -0.056 0.000 0.293 140 G HA3 0.411 4.337 3.960 -0.056 0.000 0.293 140 G C -1.135 173.565 174.900 -0.333 0.000 1.467 140 G CA -0.893 44.039 45.100 -0.280 0.000 0.804 140 G HN 0.678 nan 8.290 nan 0.000 0.535 141 W N 1.194 122.517 121.300 0.039 0.000 3.223 141 W HA 0.372 4.999 4.660 -0.054 0.000 0.389 141 W C 1.064 177.606 176.519 0.038 0.000 1.118 141 W CA -0.137 57.222 57.345 0.024 0.000 1.902 141 W CB 0.712 30.185 29.460 0.022 0.000 1.094 141 W HN 0.784 nan 8.180 nan 0.000 0.666 142 G N 1.393 110.316 108.800 0.205 0.000 2.588 142 G HA2 0.026 3.952 3.960 -0.056 0.000 0.278 142 G HA3 0.026 3.952 3.960 -0.056 0.000 0.278 142 G C 0.309 175.279 174.900 0.116 0.000 1.307 142 G CA -0.552 44.642 45.100 0.157 0.000 1.016 142 G HN -0.096 nan 8.290 nan 0.000 0.503 143 N N -0.672 118.086 118.700 0.097 0.000 2.345 143 N HA -0.020 4.687 4.740 -0.056 0.000 0.243 143 N C 1.286 176.834 175.510 0.064 0.000 1.246 143 N CA -0.056 53.039 53.050 0.076 0.000 0.863 143 N CB 1.022 39.549 38.487 0.066 0.000 1.096 143 N HN 0.320 nan 8.380 nan 0.000 0.446 144 L N 0.203 121.459 121.223 0.055 0.000 2.554 144 L HA 0.059 4.365 4.340 -0.056 0.000 0.226 144 L C 0.707 177.602 176.870 0.041 0.000 1.137 144 L CA 0.626 55.493 54.840 0.045 0.000 0.863 144 L CB -0.277 41.805 42.059 0.039 0.000 0.985 144 L HN 0.602 nan 8.230 nan 0.000 0.451 145 K N -2.023 118.401 120.400 0.042 0.000 2.615 145 K HA 0.172 4.458 4.320 -0.056 0.000 0.291 145 K C 0.026 176.649 176.600 0.038 0.000 1.017 145 K CA -0.742 55.567 56.287 0.037 0.000 0.882 145 K CB 1.399 33.917 32.500 0.030 0.000 1.522 145 K HN -0.255 nan 8.250 nan 0.000 0.412 146 E N 0.377 120.597 120.200 0.034 0.000 2.106 146 E HA -0.046 4.270 4.350 -0.056 0.000 0.192 146 E C -0.317 176.303 176.600 0.032 0.000 0.984 146 E CA 1.607 58.028 56.400 0.035 0.000 0.806 146 E CB 0.328 30.047 29.700 0.031 0.000 0.750 146 E HN 0.637 nan 8.360 nan 0.000 0.458 151 Q N 1.526 121.356 119.800 0.050 0.000 2.266 151 Q HA 0.595 4.901 4.340 -0.056 0.000 0.261 151 Q C -2.419 173.621 176.000 0.066 0.000 0.985 151 Q CA -1.575 54.268 55.803 0.067 0.000 0.873 151 Q CB 2.509 31.289 28.738 0.070 0.000 1.306 151 Q HN 0.395 nan 8.270 nan 0.000 0.447 152 P HA 0.060 nan 4.420 nan 0.000 0.279 152 P C -0.147 177.201 177.300 0.079 0.000 1.252 152 P CA -0.306 62.837 63.100 0.072 0.000 0.811 152 P CB 1.767 33.511 31.700 0.073 0.000 1.035 153 S N 0.855 116.583 115.700 0.045 0.000 2.436 153 S HA 0.050 4.486 4.470 -0.056 0.000 0.228 153 S C 0.818 175.434 174.600 0.026 0.000 1.014 153 S CA 0.804 59.023 58.200 0.032 0.000 0.950 153 S CB -0.506 62.703 63.200 0.016 0.000 0.784 153 S HN 0.456 nan 8.310 nan 0.000 0.504 154 V N -1.103 118.808 119.914 -0.006 0.000 3.130 154 V HA 0.667 4.753 4.120 -0.056 0.000 0.310 154 V C -0.351 175.671 176.094 -0.119 0.000 1.158 154 V CA -1.538 60.683 62.300 -0.131 0.000 1.029 154 V CB 1.103 32.630 31.823 -0.494 0.000 1.057 154 V HN 0.196 nan 8.190 nan 0.000 0.436 155 L N 2.697 123.765 121.223 -0.259 0.000 2.615 155 L HA 0.201 4.507 4.340 -0.056 0.000 0.284 155 L C 0.229 176.892 176.870 -0.345 0.000 1.237 155 L CA 1.370 55.854 54.840 -0.594 0.000 0.905 155 L CB -0.142 41.563 42.059 -0.590 0.000 1.149 155 L HN 0.853 nan 8.230 nan 0.000 0.499 156 Q N 3.922 123.529 119.800 -0.322 0.000 2.257 156 Q HA 0.683 4.989 4.340 -0.056 0.000 0.262 156 Q C -1.147 174.761 176.000 -0.153 0.000 0.997 156 Q CA -0.736 54.969 55.803 -0.164 0.000 0.873 156 Q CB 2.306 30.989 28.738 -0.091 0.000 1.312 156 Q HN 0.517 nan 8.270 nan 0.000 0.450 157 V N 0.624 120.486 119.914 -0.087 0.000 2.841 157 V HA 0.667 4.754 4.120 -0.056 0.000 0.310 157 V C -0.824 175.259 176.094 -0.018 0.000 1.090 157 V CA -0.830 61.430 62.300 -0.067 0.000 0.930 157 V CB 2.329 34.110 31.823 -0.071 0.000 1.014 157 V HN 0.513 nan 8.190 nan 0.000 0.425 158 V N 3.401 123.315 119.914 -0.001 0.000 2.851 158 V HA 0.605 4.691 4.120 -0.056 0.000 0.307 158 V C -1.353 174.758 176.094 0.028 0.000 1.129 158 V CA -0.517 61.806 62.300 0.038 0.000 0.932 158 V CB 2.589 34.455 31.823 0.072 0.000 1.024 158 V HN 0.956 nan 8.190 nan 0.000 0.426 159 N N 6.110 124.841 118.700 0.052 0.000 2.421 159 N HA 0.721 5.427 4.740 -0.056 0.000 0.285 159 N C -1.163 174.374 175.510 0.045 0.000 1.027 159 N CA -0.185 52.878 53.050 0.021 0.000 0.918 159 N CB 1.871 40.386 38.487 0.048 0.000 1.152 159 N HN 0.593 nan 8.380 nan 0.000 0.485 160 L N 2.446 123.646 121.223 -0.038 0.000 2.431 160 L HA 0.522 4.828 4.340 -0.056 0.000 0.266 160 L C -2.477 174.344 176.870 -0.081 0.000 0.978 160 L CA -1.911 52.861 54.840 -0.113 0.000 0.822 160 L CB 3.200 45.284 42.059 0.042 0.000 1.310 160 L HN 0.255 nan 8.230 nan 0.000 0.409 161 P HA 0.252 nan 4.420 nan 0.000 0.285 161 P C -0.307 176.974 177.300 -0.032 0.000 1.259 161 P CA -0.256 62.782 63.100 -0.104 0.000 0.794 161 P CB 1.132 32.719 31.700 -0.188 0.000 0.940 162 I N 2.420 123.005 120.570 0.025 0.000 2.752 162 I HA 0.016 4.152 4.170 -0.056 0.000 0.287 162 I C 0.722 176.773 176.117 -0.109 0.000 1.188 162 I CA 0.235 61.502 61.300 -0.054 0.000 1.427 162 I CB 0.426 38.345 38.000 -0.135 0.000 1.365 162 I HN 0.077 nan 8.210 nan 0.000 0.585 163 V N 5.445 125.261 119.914 -0.164 0.000 2.769 163 V HA 0.196 4.282 4.120 -0.056 0.000 0.312 163 V C -0.238 175.734 176.094 -0.204 0.000 1.058 163 V CA -0.855 61.300 62.300 -0.243 0.000 0.952 163 V CB 1.950 33.478 31.823 -0.492 0.000 1.019 163 V HN 0.665 nan 8.190 nan 0.000 0.445 164 E N 1.930 122.025 120.200 -0.174 0.000 2.392 164 E HA 0.169 4.486 4.350 -0.056 0.000 0.264 164 E C 0.945 177.481 176.600 -0.107 0.000 1.024 164 E CA -0.099 56.228 56.400 -0.121 0.000 0.903 164 E CB 0.447 30.093 29.700 -0.089 0.000 0.963 164 E HN 0.514 nan 8.360 nan 0.000 0.432 165 R N 3.768 124.234 120.500 -0.057 0.000 2.096 165 R HA -0.145 4.161 4.340 -0.056 0.000 0.240 165 R C -0.783 175.518 176.300 0.002 0.000 1.139 165 R CA 1.786 57.881 56.100 -0.008 0.000 0.952 165 R CB -0.987 29.326 30.300 0.022 0.000 0.854 165 R HN 0.514 nan 8.270 nan 0.000 0.436 166 P HA -0.119 nan 4.420 nan 0.000 0.216 166 P C 1.316 178.620 177.300 0.005 0.000 1.150 166 P CA 1.145 64.251 63.100 0.009 0.000 0.837 166 P CB -0.036 31.665 31.700 0.002 0.000 0.786 167 V N 0.007 119.895 119.914 -0.043 0.000 2.358 167 V HA -0.234 3.852 4.120 -0.056 0.000 0.246 167 V C 2.864 178.911 176.094 -0.078 0.000 1.047 167 V CA 1.865 64.123 62.300 -0.071 0.000 1.035 167 V CB -1.595 30.128 31.823 -0.167 0.000 0.658 167 V HN 0.160 nan 8.190 nan 0.000 0.452 168 c N 0.003 118.529 118.600 -0.123 0.000 2.393 168 c HA -0.209 4.327 4.570 -0.056 0.000 0.276 168 c C 2.784 177.019 174.090 0.243 0.000 1.215 168 c CA 1.280 57.607 56.329 -0.002 0.000 1.743 168 c CB -1.007 41.497 42.510 -0.010 0.000 2.044 168 c HN 0.530 nan 8.230 nan 0.000 0.464 169 K N 0.280 120.782 120.400 0.170 0.000 2.097 169 K HA -0.118 4.168 4.320 -0.056 0.000 0.205 169 K C 1.233 177.925 176.600 0.154 0.000 1.050 169 K CA 1.349 57.742 56.287 0.176 0.000 0.938 169 K CB -0.257 32.312 32.500 0.115 0.000 0.718 169 K HN 0.447 nan 8.250 nan 0.000 0.442 170 D N -0.052 120.423 120.400 0.125 0.000 2.363 170 D HA -0.051 4.555 4.640 -0.056 0.000 0.226 170 D C 1.400 177.791 176.300 0.152 0.000 1.020 170 D CA 0.620 54.689 54.000 0.115 0.000 0.892 170 D CB 0.214 41.065 40.800 0.086 0.000 0.900 170 D HN 0.159 nan 8.370 nan 0.000 0.531 171 S N -1.741 114.091 115.700 0.220 0.000 2.575 171 S HA 0.095 4.531 4.470 -0.056 0.000 0.215 171 S C 0.865 175.610 174.600 0.241 0.000 0.966 171 S CA -0.254 58.106 58.200 0.267 0.000 0.911 171 S CB 0.611 64.077 63.200 0.444 0.000 0.780 171 S HN 0.051 nan 8.310 nan 0.000 0.514 172 T N 0.172 114.857 114.554 0.218 0.000 2.868 172 T HA 0.487 4.803 4.350 -0.056 0.000 0.306 172 T C -0.129 174.636 174.700 0.108 0.000 1.224 172 T CA -0.801 61.410 62.100 0.185 0.000 1.012 172 T CB 1.623 70.644 68.868 0.255 0.000 1.221 172 T HN 0.134 nan 8.240 nan 0.000 0.499 173 R N 1.345 121.881 120.500 0.061 0.000 2.300 173 R HA 0.301 4.607 4.340 -0.056 0.000 0.199 173 R C 0.711 176.995 176.300 -0.027 0.000 0.920 173 R CA -0.071 56.039 56.100 0.016 0.000 1.046 173 R CB 0.137 30.437 30.300 -0.000 0.000 0.984 173 R HN 0.462 nan 8.270 nan 0.000 0.493 174 I N 1.848 122.385 120.570 -0.055 0.000 2.696 174 I HA 0.012 4.148 4.170 -0.056 0.000 0.284 174 I C 0.799 176.860 176.117 -0.094 0.000 1.129 174 I CA -0.123 61.081 61.300 -0.160 0.000 1.410 174 I CB 0.483 38.251 38.000 -0.388 0.000 1.399 174 I HN 0.036 nan 8.210 nan 0.000 0.579 175 R N 5.374 125.804 120.500 -0.118 0.000 2.296 175 R HA 0.267 4.573 4.340 -0.056 0.000 0.323 175 R C -0.689 175.595 176.300 -0.027 0.000 1.067 175 R CA -0.549 55.516 56.100 -0.058 0.000 0.946 175 R CB 0.335 30.593 30.300 -0.070 0.000 0.991 175 R HN 0.342 nan 8.270 nan 0.000 0.448 176 I N 3.932 124.531 120.570 0.049 0.000 2.532 176 I HA 0.171 4.308 4.170 -0.056 0.000 0.292 176 I C 1.008 177.189 176.117 0.108 0.000 1.014 176 I CA -0.093 61.284 61.300 0.128 0.000 1.340 176 I CB 1.294 39.430 38.000 0.226 0.000 1.422 176 I HN 0.746 nan 8.210 nan 0.000 0.528 177 T N 0.072 114.702 114.554 0.127 0.000 2.910 177 T HA 0.377 4.694 4.350 -0.056 0.000 0.287 177 T C 0.509 175.278 174.700 0.115 0.000 1.050 177 T CA -0.647 61.504 62.100 0.085 0.000 1.011 177 T CB 1.636 70.531 68.868 0.046 0.000 1.195 177 T HN 0.415 nan 8.240 nan 0.000 0.540 178 D N 0.472 120.913 120.400 0.068 0.000 2.350 178 D HA -0.016 4.590 4.640 -0.056 0.000 0.216 178 D C 0.969 177.296 176.300 0.045 0.000 0.968 178 D CA 0.624 54.658 54.000 0.055 0.000 0.894 178 D CB -0.109 40.689 40.800 -0.004 0.000 0.909 178 D HN 0.465 nan 8.370 nan 0.000 0.520 179 N N -0.072 118.668 118.700 0.066 0.000 2.314 179 N HA 0.100 4.806 4.740 -0.056 0.000 0.200 179 N C 0.112 175.758 175.510 0.227 0.000 1.135 179 N CA 0.194 53.295 53.050 0.086 0.000 0.835 179 N CB 0.568 39.067 38.487 0.020 0.000 0.989 179 N HN 0.271 nan 8.380 nan 0.000 0.478 180 M N 0.077 119.846 119.600 0.281 0.000 2.619 180 M HA 0.480 4.926 4.480 -0.056 0.000 0.297 180 M C -1.101 175.418 176.300 0.366 0.000 1.229 180 M CA -1.057 54.420 55.300 0.295 0.000 0.860 180 M CB 2.494 35.299 32.600 0.343 0.000 1.741 180 M HN -0.057 nan 8.290 nan 0.000 0.462 181 F N -0.150 119.878 119.950 0.130 0.000 2.629 181 F HA 0.916 5.409 4.527 -0.057 0.000 0.316 181 F C -0.943 174.735 175.800 -0.205 0.000 1.081 181 F CA -1.427 56.549 58.000 -0.039 0.000 0.954 181 F CB 0.907 39.809 39.000 -0.164 0.000 1.337 181 F HN 0.834 nan 8.300 nan 0.000 0.474 182 c N 1.647 120.122 118.600 -0.210 0.000 2.667 182 c HA 1.022 5.558 4.570 -0.056 0.000 0.323 182 c C -0.592 173.377 174.090 -0.203 0.000 1.214 182 c CA -0.111 55.877 56.329 -0.567 0.000 1.721 182 c CB 0.767 42.498 42.510 -1.298 0.000 2.275 182 c HN 1.549 nan 8.230 nan 0.000 0.491 183 A N 1.628 124.389 122.820 -0.098 0.000 2.488 183 A HA 0.719 5.005 4.320 -0.056 0.000 0.298 183 A C -1.504 176.165 177.584 0.143 0.000 1.044 183 A CA -0.416 51.633 52.037 0.020 0.000 0.693 183 A CB 0.612 19.628 19.000 0.027 0.000 1.272 183 A HN 0.893 nan 8.150 nan 0.000 0.402 184 Y N 1.535 121.952 120.300 0.195 0.000 2.326 184 Y HA 0.229 4.745 4.550 -0.057 0.000 0.333 184 Y C 1.666 177.696 175.900 0.216 0.000 1.240 184 Y CA 0.088 58.291 58.100 0.172 0.000 1.365 184 Y CB 1.077 39.594 38.460 0.094 0.000 1.289 184 Y HN 0.713 nan 8.280 nan 0.000 0.548 185 K N 1.565 122.196 120.400 0.384 0.000 2.432 185 K HA -0.002 4.284 4.320 -0.056 0.000 0.196 185 K C -0.022 176.683 176.600 0.176 0.000 1.038 185 K CA 0.218 56.682 56.287 0.296 0.000 0.986 185 K CB -0.141 32.506 32.500 0.245 0.000 0.782 185 K HN 0.635 nan 8.250 nan 0.000 0.485 186 K N 1.612 121.799 120.400 -0.354 0.000 2.406 186 K HA -0.277 4.010 4.320 -0.056 0.000 0.443 186 K C 0.261 176.603 176.600 -0.430 0.000 2.139 186 K CA 1.267 57.219 56.287 -0.559 0.000 1.603 186 K CB -0.337 31.489 32.500 -1.122 0.000 0.989 186 K HN 0.447 nan 8.250 nan 0.000 0.477 187 R N -0.495 119.901 120.500 -0.174 0.000 3.145 187 R HA 0.774 5.080 4.340 -0.056 0.000 0.253 187 R C -0.336 176.090 176.300 0.210 0.000 1.289 187 R CA -0.576 55.585 56.100 0.100 0.000 1.030 187 R CB 1.432 31.761 30.300 0.047 0.000 1.387 187 R HN 1.119 nan 8.270 nan 0.000 0.466 188 G N 0.168 109.073 108.800 0.175 0.000 2.402 188 G HA2 0.285 4.211 3.960 -0.056 0.000 0.666 188 G HA3 0.285 4.211 3.960 -0.056 0.000 0.666 188 G C -2.016 172.972 174.900 0.146 0.000 1.402 188 G CA -0.100 45.094 45.100 0.157 0.000 0.920 188 G HN 0.783 nan 8.290 nan 0.000 0.651 189 D N -0.945 119.527 120.400 0.120 0.000 2.742 189 D HA 0.727 5.333 4.640 -0.056 0.000 0.262 189 D C 0.355 176.725 176.300 0.117 0.000 1.240 189 D CA 0.679 54.751 54.000 0.119 0.000 0.752 189 D CB 1.485 42.330 40.800 0.076 0.000 1.290 189 D HN 1.290 nan 8.370 nan 0.000 0.420 190 A N 0.118 123.017 122.820 0.132 0.000 2.280 190 A HA 0.707 4.993 4.320 -0.056 0.000 0.268 190 A C 0.054 177.682 177.584 0.073 0.000 1.111 190 A CA -0.113 51.990 52.037 0.109 0.000 0.814 190 A CB 0.628 19.699 19.000 0.119 0.000 1.093 190 A HN 0.664 nan 8.150 nan 0.000 0.498 191 c N -1.224 117.423 118.600 0.078 0.000 3.336 191 c HA 0.528 5.064 4.570 -0.056 0.000 0.339 191 c C -0.074 174.071 174.090 0.092 0.000 1.468 191 c CA -0.534 55.840 56.329 0.074 0.000 1.287 191 c CB 0.917 43.469 42.510 0.069 0.000 1.682 191 c HN 1.055 nan 8.230 nan 0.000 0.451 192 E N 0.264 120.518 120.200 0.091 0.000 2.608 192 E HA 0.322 4.638 4.350 -0.056 0.000 0.259 192 E C 1.113 177.783 176.600 0.116 0.000 0.951 192 E CA 1.713 58.176 56.400 0.105 0.000 0.945 192 E CB 0.062 29.814 29.700 0.086 0.000 0.916 192 E HN 1.429 nan 8.360 nan 0.000 0.477 193 G N 4.417 113.298 108.800 0.135 0.000 2.258 193 G HA2 -0.260 3.666 3.960 -0.056 0.000 0.233 193 G HA3 -0.260 3.666 3.960 -0.056 0.000 0.233 193 G C 0.679 175.684 174.900 0.175 0.000 1.006 193 G CA 0.306 45.495 45.100 0.149 0.000 0.620 193 G HN 0.673 nan 8.290 nan 0.000 0.511 194 D N 1.166 121.659 120.400 0.155 0.000 2.323 194 D HA 0.186 4.793 4.640 -0.056 0.000 0.209 194 D C 1.449 177.846 176.300 0.162 0.000 0.973 194 D CA 0.810 54.901 54.000 0.151 0.000 0.874 194 D CB -0.037 40.837 40.800 0.123 0.000 0.930 194 D HN 0.380 nan 8.370 nan 0.000 0.521 195 S N -0.348 115.457 115.700 0.176 0.000 2.643 195 S HA 0.182 4.619 4.470 -0.056 0.000 0.310 195 S C 1.609 176.279 174.600 0.116 0.000 1.253 195 S CA 0.984 59.300 58.200 0.194 0.000 1.047 195 S CB 0.530 63.879 63.200 0.248 0.000 0.767 195 S HN 0.510 nan 8.310 nan 0.000 0.498 196 G N 2.202 111.067 108.800 0.107 0.000 2.234 196 G HA2 -0.209 3.717 3.960 -0.056 0.000 0.260 196 G HA3 -0.209 3.717 3.960 -0.056 0.000 0.260 196 G C 0.433 175.428 174.900 0.158 0.000 0.987 196 G CA 0.119 45.273 45.100 0.091 0.000 0.625 196 G HN 1.165 nan 8.290 nan 0.000 0.532 197 G N 0.664 109.571 108.800 0.180 0.000 2.599 197 G HA2 0.623 4.549 3.960 -0.056 0.000 0.264 197 G HA3 0.623 4.549 3.960 -0.056 0.000 0.264 197 G C -2.142 172.900 174.900 0.237 0.000 1.200 197 G CA -0.355 44.863 45.100 0.196 0.000 0.896 197 G HN 0.341 nan 8.290 nan 0.000 0.536 198 P HA 0.300 nan 4.420 nan 0.000 0.286 198 P C -1.399 176.077 177.300 0.293 0.000 1.261 198 P CA -0.576 62.681 63.100 0.262 0.000 0.821 198 P CB 1.538 33.372 31.700 0.223 0.000 1.013 199 F N 4.710 124.754 119.950 0.156 0.000 2.361 199 F HA 0.400 4.894 4.527 -0.056 0.000 0.364 199 F C -0.523 175.344 175.800 0.111 0.000 1.117 199 F CA -0.672 57.374 58.000 0.077 0.000 1.071 199 F CB 0.694 39.634 39.000 -0.100 0.000 1.188 199 F HN 0.161 nan 8.300 nan 0.000 0.464 200 V N 4.600 124.483 119.914 -0.051 0.000 2.919 200 V HA 0.725 4.811 4.120 -0.056 0.000 0.316 200 V C -0.676 175.469 176.094 0.086 0.000 1.077 200 V CA -0.961 61.404 62.300 0.108 0.000 0.977 200 V CB 2.039 33.970 31.823 0.180 0.000 1.039 200 V HN 0.831 nan 8.190 nan 0.000 0.441 201 M N 2.531 122.251 119.600 0.200 0.000 2.518 201 M HA 0.540 4.986 4.480 -0.056 0.000 0.300 201 M C -0.881 175.367 176.300 -0.087 0.000 1.175 201 M CA -0.577 54.763 55.300 0.067 0.000 0.890 201 M CB 2.743 35.362 32.600 0.032 0.000 1.710 201 M HN 0.787 nan 8.290 nan 0.000 0.453 202 K N 1.264 121.360 120.400 -0.507 0.000 2.253 202 K HA 0.367 4.653 4.320 -0.056 0.000 0.277 202 K C 0.239 176.601 176.600 -0.397 0.000 1.053 202 K CA -0.157 55.605 56.287 -0.874 0.000 0.892 202 K CB 1.503 33.053 32.500 -1.585 0.000 1.102 202 K HN 0.755 nan 8.250 nan 0.000 0.469 203 S N 3.881 119.472 115.700 -0.180 0.000 2.159 203 S HA -0.184 4.252 4.470 -0.056 0.000 0.163 203 S C 0.833 175.346 174.600 -0.145 0.000 1.394 203 S CA 1.348 59.488 58.200 -0.100 0.000 2.434 203 S CB -0.446 62.783 63.200 0.049 0.000 0.341 203 S HN 1.035 nan 8.310 nan 0.000 0.348 204 N N 0.584 119.279 118.700 -0.009 0.000 2.231 204 N HA -0.384 4.322 4.740 -0.056 0.000 0.232 204 N C -0.165 175.338 175.510 -0.012 0.000 1.357 204 N CA 1.227 54.282 53.050 0.008 0.000 0.795 204 N CB -1.918 36.599 38.487 0.050 0.000 1.266 204 N HN 0.747 nan 8.380 nan 0.000 0.616 205 N N -1.483 117.184 118.700 -0.055 0.000 2.725 205 N HA -0.205 4.501 4.740 -0.056 0.000 0.249 205 N C -0.890 174.545 175.510 -0.125 0.000 1.103 205 N CA 0.999 53.983 53.050 -0.111 0.000 0.707 205 N CB -0.582 37.864 38.487 -0.068 0.000 1.043 205 N HN 0.543 nan 8.380 nan 0.000 0.553 206 R N -0.456 119.983 120.500 -0.102 0.000 2.604 206 R HA 0.387 4.694 4.340 -0.056 0.000 0.287 206 R C -0.656 175.496 176.300 -0.246 0.000 0.970 206 R CA -0.600 55.420 56.100 -0.133 0.000 0.946 206 R CB 0.843 31.030 30.300 -0.188 0.000 1.127 206 R HN 0.107 nan 8.270 nan 0.000 0.473 207 W N 1.784 122.956 121.300 -0.212 0.000 2.316 207 W HA 0.263 4.893 4.660 -0.050 0.000 0.311 207 W C -0.405 175.797 176.519 -0.528 0.000 1.217 207 W CA 0.076 57.265 57.345 -0.260 0.000 1.199 207 W CB 0.461 29.741 29.460 -0.300 0.000 1.202 207 W HN 0.400 nan 8.180 nan 0.000 0.528 208 Y N 1.251 121.544 120.300 -0.012 0.000 2.393 208 Y HA 0.213 4.730 4.550 -0.055 0.000 0.341 208 Y C 0.189 176.071 175.900 -0.031 0.000 0.988 208 Y CA -1.296 56.771 58.100 -0.055 0.000 1.078 208 Y CB 1.802 40.242 38.460 -0.034 0.000 1.203 208 Y HN 0.309 nan 8.280 nan 0.000 0.453 209 Q N 3.548 123.403 119.800 0.092 0.000 2.361 209 Q HA 0.197 4.504 4.340 -0.056 0.000 0.250 209 Q C -0.006 176.133 176.000 0.233 0.000 1.023 209 Q CA -0.401 55.476 55.803 0.124 0.000 0.915 209 Q CB 0.611 29.381 28.738 0.053 0.000 1.238 209 Q HN 0.763 nan 8.270 nan 0.000 0.451 210 M N 1.969 121.746 119.600 0.295 0.000 2.486 210 M HA 0.272 4.718 4.480 -0.056 0.000 0.264 210 M C 0.742 177.272 176.300 0.383 0.000 1.125 210 M CA 0.525 55.983 55.300 0.263 0.000 1.144 210 M CB 0.057 32.743 32.600 0.143 0.000 1.353 210 M HN 0.564 nan 8.290 nan 0.000 0.466 211 G N 0.333 109.418 108.800 0.474 0.000 2.694 211 G HA2 0.732 4.658 3.960 -0.056 0.000 0.290 211 G HA3 0.732 4.658 3.960 -0.056 0.000 0.290 211 G C -1.443 173.671 174.900 0.356 0.000 1.386 211 G CA -0.600 44.746 45.100 0.411 0.000 0.872 211 G HN 0.129 nan 8.290 nan 0.000 0.475 212 I N 0.571 121.318 120.570 0.295 0.000 2.465 212 I HA 0.255 4.392 4.170 -0.056 0.000 0.291 212 I C 0.064 176.340 176.117 0.266 0.000 1.014 212 I CA -1.072 60.398 61.300 0.282 0.000 1.093 212 I CB 2.357 40.485 38.000 0.213 0.000 1.267 212 I HN 0.125 nan 8.210 nan 0.000 0.431 213 V N 5.121 125.202 119.914 0.279 0.000 2.475 213 V HA -0.068 4.018 4.120 -0.056 0.000 0.292 213 V C 0.940 177.071 176.094 0.062 0.000 1.003 213 V CA 0.868 63.209 62.300 0.068 0.000 1.120 213 V CB 0.576 32.489 31.823 0.150 0.000 0.937 213 V HN 0.990 nan 8.190 nan 0.000 0.476 214 S N 5.458 121.102 115.700 -0.094 0.000 2.979 214 S HA 0.305 4.742 4.470 -0.056 0.000 0.243 214 S C 0.006 174.700 174.600 0.156 0.000 1.036 214 S CA -0.001 58.297 58.200 0.164 0.000 0.846 214 S CB 0.543 63.850 63.200 0.178 0.000 0.806 214 S HN 0.878 nan 8.310 nan 0.000 0.568 215 W N -0.166 121.060 121.300 -0.123 0.000 2.989 215 W HA 0.628 5.253 4.660 -0.057 0.000 0.344 215 W C -0.754 175.752 176.519 -0.021 0.000 1.233 215 W CA -0.650 56.626 57.345 -0.115 0.000 1.187 215 W CB 0.402 29.768 29.460 -0.157 0.000 1.443 215 W HN 0.484 nan 8.180 nan 0.000 0.573 216 G N 0.650 109.629 108.800 0.298 0.000 2.579 216 G HA2 0.460 4.386 3.960 -0.056 0.000 0.292 216 G HA3 0.460 4.386 3.960 -0.056 0.000 0.292 216 G C -1.883 173.181 174.900 0.273 0.000 1.484 216 G CA -0.854 44.360 45.100 0.190 0.000 0.813 216 G HN 0.496 nan 8.290 nan 0.000 0.515 220 c N 0.648 119.271 118.600 0.038 0.000 3.246 220 c HA 0.796 5.332 4.570 -0.056 0.000 0.204 220 c C 0.199 174.304 174.090 0.024 0.000 1.879 220 c CA -0.576 55.774 56.329 0.035 0.000 1.318 220 c CB -1.342 41.194 42.510 0.044 0.000 2.288 220 c HN 0.589 nan 8.230 nan 0.000 0.530 221 R N 0.424 120.908 120.500 -0.027 0.000 2.858 221 R HA 0.176 4.482 4.340 -0.056 0.000 0.252 221 R C -1.996 174.260 176.300 -0.073 0.000 1.063 221 R CA -0.652 55.428 56.100 -0.033 0.000 0.955 221 R CB 1.073 31.362 30.300 -0.018 0.000 1.259 221 R HN 0.227 nan 8.270 nan 0.000 0.477 222 D N 0.412 120.782 120.400 -0.051 0.000 2.443 222 D HA 0.195 4.801 4.640 -0.056 0.000 0.239 222 D C 1.414 177.658 176.300 -0.094 0.000 1.136 222 D CA 2.022 55.983 54.000 -0.064 0.000 0.879 222 D CB 0.895 41.683 40.800 -0.021 0.000 1.195 222 D HN 0.769 nan 8.370 nan 0.000 0.443 223 G N 0.129 108.837 108.800 -0.152 0.000 2.184 223 G HA2 -0.233 3.693 3.960 -0.056 0.000 0.264 223 G HA3 -0.233 3.693 3.960 -0.056 0.000 0.264 223 G C 0.526 175.287 174.900 -0.231 0.000 0.975 223 G CA 0.982 46.013 45.100 -0.116 0.000 0.642 223 G HN 0.858 nan 8.290 nan 0.000 0.536 224 K N -0.837 119.327 120.400 -0.393 0.000 2.238 224 K HA 0.913 5.199 4.320 -0.056 0.000 0.239 224 K C -0.733 175.437 176.600 -0.716 0.000 0.987 224 K CA -0.528 55.576 56.287 -0.305 0.000 0.857 224 K CB 1.400 33.859 32.500 -0.069 0.000 1.154 224 K HN 0.671 nan 8.250 nan 0.000 0.439 225 Y N -1.035 119.269 120.300 0.008 0.000 2.553 225 Y HA 0.569 5.085 4.550 -0.057 0.000 0.347 225 Y C 0.875 176.633 175.900 -0.237 0.000 1.019 225 Y CA -1.051 56.968 58.100 -0.136 0.000 1.032 225 Y CB 2.717 41.007 38.460 -0.283 0.000 1.284 225 Y HN 0.853 nan 8.280 nan 0.000 0.466 226 G N 1.037 109.783 108.800 -0.090 0.000 2.420 226 G HA2 0.509 4.435 3.960 -0.056 0.000 0.284 226 G HA3 0.509 4.435 3.960 -0.056 0.000 0.284 226 G C -1.542 172.960 174.900 -0.664 0.000 1.177 226 G CA -0.213 44.720 45.100 -0.277 0.000 0.841 226 G HN 0.331 nan 8.290 nan 0.000 0.527 227 F N 0.043 119.413 119.950 -0.967 0.000 2.480 227 F HA 0.551 5.043 4.527 -0.057 0.000 0.329 227 F C -0.491 174.627 175.800 -1.136 0.000 1.091 227 F CA -0.404 56.969 58.000 -1.044 0.000 0.972 227 F CB 2.119 40.102 39.000 -1.696 0.000 1.150 227 F HN 0.313 nan 8.300 nan 0.000 0.467 228 Y N 0.143 120.084 120.300 -0.599 0.000 2.425 228 Y HA 0.381 4.896 4.550 -0.058 0.000 0.344 228 Y C 0.188 175.839 175.900 -0.415 0.000 0.969 228 Y CA -1.307 56.413 58.100 -0.634 0.000 1.052 228 Y CB 1.790 39.457 38.460 -1.321 0.000 1.215 228 Y HN 0.434 nan 8.280 nan 0.000 0.451 229 T N 2.835 117.394 114.554 0.009 0.000 2.902 229 T HA -0.064 4.252 4.350 -0.056 0.000 0.301 229 T C -0.208 174.633 174.700 0.235 0.000 1.012 229 T CA 0.052 62.233 62.100 0.135 0.000 1.151 229 T CB -0.155 68.810 68.868 0.163 0.000 0.946 229 T HN 0.453 nan 8.240 nan 0.000 0.542 230 H N 4.241 123.436 119.070 0.209 0.000 3.067 230 H HA 0.199 4.722 4.556 -0.056 0.000 0.265 230 H C 0.918 176.399 175.328 0.255 0.000 1.234 230 H CA -0.715 55.536 56.048 0.338 0.000 1.452 230 H CB -0.054 29.898 29.762 0.317 0.000 1.527 230 H HN 0.381 nan 8.280 nan 0.000 0.486 231 V N 5.967 126.149 119.914 0.446 0.000 2.343 231 V HA -0.268 3.818 4.120 -0.056 0.000 0.247 231 V C 2.180 178.482 176.094 0.346 0.000 1.051 231 V CA 1.834 64.343 62.300 0.349 0.000 1.036 231 V CB -0.900 31.105 31.823 0.303 0.000 0.654 231 V HN 0.619 nan 8.190 nan 0.000 0.451 232 F N 1.301 121.463 119.950 0.353 0.000 2.171 232 F HA -0.120 4.373 4.527 -0.057 0.000 0.300 232 F C 2.513 178.423 175.800 0.184 0.000 1.090 232 F CA 1.481 59.632 58.000 0.251 0.000 1.293 232 F CB -0.271 38.865 39.000 0.228 0.000 1.013 232 F HN -0.031 nan 8.300 nan 0.000 0.486 233 R N 0.361 120.850 120.500 -0.020 0.000 2.241 233 R HA -0.037 4.269 4.340 -0.056 0.000 0.224 233 R C 1.544 177.734 176.300 -0.183 0.000 1.101 233 R CA 1.004 56.930 56.100 -0.290 0.000 0.995 233 R CB -0.583 29.505 30.300 -0.353 0.000 0.870 233 R HN 0.391 nan 8.270 nan 0.000 0.463 234 L N -0.125 121.076 121.223 -0.036 0.000 2.769 234 L HA 0.178 4.485 4.340 -0.056 0.000 0.240 234 L C 1.969 178.927 176.870 0.146 0.000 1.163 234 L CA -0.104 54.797 54.840 0.102 0.000 0.962 234 L CB 0.128 42.293 42.059 0.177 0.000 1.258 234 L HN -0.080 nan 8.230 nan 0.000 0.513 235 K N 0.968 121.335 120.400 -0.054 0.000 2.211 235 K HA -0.153 4.134 4.320 -0.056 0.000 0.203 235 K C 1.626 178.214 176.600 -0.020 0.000 1.050 235 K CA 1.100 57.369 56.287 -0.029 0.000 0.945 235 K CB 0.295 32.724 32.500 -0.118 0.000 0.732 235 K HN 0.211 nan 8.250 nan 0.000 0.451 236 K N -0.437 119.945 120.400 -0.031 0.000 2.057 236 K HA -0.190 4.096 4.320 -0.056 0.000 0.207 236 K C 1.507 178.134 176.600 0.045 0.000 1.049 236 K CA 1.453 57.737 56.287 -0.005 0.000 0.931 236 K CB -0.589 31.912 32.500 0.002 0.000 0.714 236 K HN 0.279 nan 8.250 nan 0.000 0.440 237 W N 1.485 122.766 121.300 -0.032 0.000 2.381 237 W HA -0.032 4.593 4.660 -0.058 0.000 0.301 237 W C 1.480 177.955 176.519 -0.074 0.000 1.205 237 W CA 1.190 58.508 57.345 -0.045 0.000 1.285 237 W CB -0.133 29.327 29.460 0.001 0.000 1.133 237 W HN -0.055 nan 8.180 nan 0.000 0.521 238 I N 0.453 120.930 120.570 -0.154 0.000 2.179 238 I HA -0.339 3.797 4.170 -0.056 0.000 0.242 238 I C 2.526 178.347 176.117 -0.494 0.000 1.088 238 I CA 1.735 62.780 61.300 -0.426 0.000 1.357 238 I CB -0.743 37.193 38.000 -0.106 0.000 1.051 238 I HN 0.030 nan 8.210 nan 0.000 0.409 239 Q N 1.498 121.122 119.800 -0.293 0.000 2.084 239 Q HA -0.237 4.069 4.340 -0.056 0.000 0.202 239 Q C 2.070 177.881 176.000 -0.316 0.000 0.978 239 Q CA 2.044 57.686 55.803 -0.268 0.000 0.844 239 Q CB -0.248 28.402 28.738 -0.147 0.000 0.898 239 Q HN 0.535 nan 8.270 nan 0.000 0.426 240 K N -1.073 119.144 120.400 -0.305 0.000 2.032 240 K HA -0.125 4.161 4.320 -0.056 0.000 0.209 240 K C 1.806 178.169 176.600 -0.395 0.000 1.048 240 K CA 1.793 57.905 56.287 -0.291 0.000 0.927 240 K CB -0.577 31.797 32.500 -0.210 0.000 0.712 240 K HN 0.072 nan 8.250 nan 0.000 0.441 241 V N 1.674 121.225 119.914 -0.604 0.000 2.287 241 V HA -0.240 3.847 4.120 -0.056 0.000 0.248 241 V C 2.454 178.234 176.094 -0.523 0.000 1.053 241 V CA 1.950 63.890 62.300 -0.600 0.000 1.027 241 V CB -0.375 30.817 31.823 -1.051 0.000 0.646 241 V HN 0.352 nan 8.190 nan 0.000 0.447 242 I N -0.111 120.014 120.570 -0.741 0.000 2.315 242 I HA -0.193 3.943 4.170 -0.056 0.000 0.248 242 I C 2.167 178.097 176.117 -0.311 0.000 1.117 242 I CA 1.393 62.253 61.300 -0.734 0.000 1.404 242 I CB -0.401 37.082 38.000 -0.862 0.000 1.071 242 I HN 0.309 nan 8.210 nan 0.000 0.419 243 D N 0.173 120.399 120.400 -0.290 0.000 2.183 243 D HA -0.206 4.401 4.640 -0.056 0.000 0.203 243 D C 2.090 178.267 176.300 -0.205 0.000 0.969 243 D CA 1.067 54.951 54.000 -0.194 0.000 0.842 243 D CB -0.025 40.669 40.800 -0.177 0.000 0.957 243 D HN 0.477 nan 8.370 nan 0.000 0.484 244 Q N -0.936 118.671 119.800 -0.322 0.000 2.204 244 Q HA -0.007 4.299 4.340 -0.056 0.000 0.198 244 Q C 0.228 175.902 176.000 -0.543 0.000 0.946 244 Q CA 0.584 56.090 55.803 -0.495 0.000 0.859 244 Q CB 0.107 28.389 28.738 -0.760 0.000 0.946 244 Q HN 0.096 nan 8.270 nan 0.000 0.474 245 F N 0.000 119.934 119.950 -0.027 0.000 2.286 245 F HA 0.000 4.494 4.527 -0.056 0.000 0.279 245 F CA 0.000 58.075 58.000 0.125 0.000 1.383 245 F CB 0.000 39.112 39.000 0.187 0.000 1.145 245 F HN 0.000 nan 8.300 nan 0.000 0.574