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 1ca8_1_B DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR KPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK EXXXGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQF G 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 0.000 176.150 176.117 0.054 0.000 1.063 16 I CA 0.000 61.334 61.300 0.056 0.000 1.566 16 I CB 0.000 38.018 38.000 0.031 0.000 1.214 17 V N 5.354 125.305 119.914 0.062 0.000 2.398 17 V HA 0.511 4.591 4.120 -0.067 0.000 0.286 17 V C 0.533 176.661 176.094 0.056 0.000 1.026 17 V CA -0.385 61.948 62.300 0.054 0.000 0.868 17 V CB 1.443 33.298 31.823 0.053 0.000 0.982 17 V HN 0.860 nan 8.190 nan 0.000 0.443 18 E N 1.593 121.819 120.200 0.043 0.000 2.694 18 E HA -0.170 4.140 4.350 -0.067 0.000 0.272 18 E C 0.559 177.184 176.600 0.043 0.000 1.040 18 E CA 1.020 57.443 56.400 0.038 0.000 0.809 18 E CB -1.259 28.466 29.700 0.042 0.000 1.389 18 E HN 0.998 nan 8.360 nan 0.000 0.413 19 G N -0.138 108.685 108.800 0.038 0.000 2.641 19 G HA2 0.716 4.636 3.960 -0.067 0.000 0.239 19 G HA3 0.716 4.636 3.960 -0.067 0.000 0.239 19 G C -0.017 174.893 174.900 0.017 0.000 1.402 19 G CA 0.397 45.516 45.100 0.031 0.000 1.046 19 G HN 0.389 nan 8.290 nan 0.000 0.565 20 S N -1.389 114.315 115.700 0.006 0.000 2.625 20 S HA 0.477 4.907 4.470 -0.067 0.000 0.271 20 S C -1.735 172.860 174.600 -0.009 0.000 1.161 20 S CA -0.911 57.291 58.200 0.004 0.000 0.820 20 S CB 1.880 65.086 63.200 0.009 0.000 1.137 20 S HN 0.379 nan 8.310 nan 0.000 0.470 21 D N 1.489 121.889 120.400 0.000 0.000 2.443 21 D HA 0.508 5.108 4.640 -0.067 0.000 0.239 21 D C 0.496 176.804 176.300 0.013 0.000 1.136 21 D CA 0.388 54.389 54.000 0.001 0.000 0.879 21 D CB 0.895 41.715 40.800 0.033 0.000 1.195 21 D HN 0.853 nan 8.370 nan 0.000 0.443 22 A N 2.563 125.390 122.820 0.011 0.000 2.351 22 A HA 0.189 4.469 4.320 -0.067 0.000 0.257 22 A C 0.465 178.125 177.584 0.126 0.000 1.087 22 A CA -0.402 51.649 52.037 0.024 0.000 0.798 22 A CB 0.337 19.322 19.000 -0.025 0.000 1.033 22 A HN 0.525 nan 8.150 nan 0.000 0.488 23 E N 0.874 121.083 120.200 0.016 0.000 2.366 23 E HA 0.217 4.527 4.350 -0.067 0.000 0.266 23 E C -0.189 176.352 176.600 -0.100 0.000 1.051 23 E CA -0.504 55.875 56.400 -0.034 0.000 0.884 23 E CB 0.649 30.314 29.700 -0.058 0.000 1.006 23 E HN 0.464 nan 8.360 nan 0.000 0.417 24 I N 1.802 122.254 120.570 -0.197 0.000 2.775 24 I HA -0.072 4.058 4.170 -0.067 0.000 0.290 24 I C 1.536 177.590 176.117 -0.105 0.000 1.203 24 I CA 0.903 62.061 61.300 -0.236 0.000 1.433 24 I CB -0.420 37.454 38.000 -0.210 0.000 1.354 24 I HN 0.937 nan 8.210 nan 0.000 0.579 25 G N 5.353 114.121 108.800 -0.055 0.000 2.212 25 G HA2 -0.348 3.572 3.960 -0.067 0.000 0.267 25 G HA3 -0.348 3.572 3.960 -0.067 0.000 0.267 25 G C 0.993 175.741 174.900 -0.255 0.000 1.002 25 G CA 0.753 45.788 45.100 -0.109 0.000 0.729 25 G HN 0.702 nan 8.290 nan 0.000 0.517 26 M N -0.179 119.269 119.600 -0.254 0.000 2.394 26 M HA 0.166 4.606 4.480 -0.067 0.000 0.264 26 M C 1.434 177.376 176.300 -0.597 0.000 1.073 26 M CA 1.785 56.882 55.300 -0.339 0.000 1.111 26 M CB 0.269 32.729 32.600 -0.233 0.000 1.401 26 M HN 0.453 nan 8.290 nan 0.000 0.448 27 S N 0.189 115.476 115.700 -0.688 0.000 2.440 27 S HA 0.329 4.758 4.470 -0.067 0.000 0.142 27 S C -2.253 171.664 174.600 -1.138 0.000 1.578 27 S CA -1.156 56.369 58.200 -1.124 0.000 1.260 27 S CB 0.555 63.387 63.200 -0.613 0.000 1.407 27 S HN 0.141 nan 8.310 nan 0.000 0.392 28 P HA 0.105 nan 4.420 nan 0.000 0.237 28 P C 0.655 177.748 177.300 -0.345 0.000 1.178 28 P CA 0.284 63.035 63.100 -0.583 0.000 0.766 28 P CB -0.424 31.040 31.700 -0.394 0.000 0.876 29 W N -0.942 120.337 121.300 -0.035 0.000 3.290 29 W HA 0.408 5.033 4.660 -0.058 0.000 0.287 29 W C 0.545 177.082 176.519 0.029 0.000 1.288 29 W CA -0.593 56.745 57.345 -0.011 0.000 1.725 29 W CB -1.359 28.084 29.460 -0.027 0.000 1.103 29 W HN -0.155 nan 8.180 nan 0.000 0.670 30 Q N 2.346 122.146 119.800 0.000 0.000 2.271 30 Q HA 0.313 4.613 4.340 -0.067 0.000 0.273 30 Q C -0.702 175.427 176.000 0.216 0.000 1.051 30 Q CA 0.175 56.033 55.803 0.092 0.000 0.901 30 Q CB 0.872 29.535 28.738 -0.125 0.000 1.174 30 Q HN 0.119 nan 8.270 nan 0.000 0.385 31 V N 5.433 125.519 119.914 0.287 0.000 2.715 31 V HA 0.458 4.538 4.120 -0.067 0.000 0.310 31 V C -0.272 176.068 176.094 0.409 0.000 1.054 31 V CA -0.923 61.561 62.300 0.307 0.000 0.928 31 V CB 1.858 33.821 31.823 0.233 0.000 1.007 31 V HN 0.931 nan 8.190 nan 0.000 0.437 32 M N 4.489 124.265 119.600 0.295 0.000 2.149 32 M HA 0.538 4.978 4.480 -0.067 0.000 0.342 32 M C -1.434 174.967 176.300 0.169 0.000 1.068 32 M CA -0.585 54.827 55.300 0.187 0.000 0.991 32 M CB 1.142 33.615 32.600 -0.213 0.000 1.596 32 M HN 0.624 nan 8.290 nan 0.000 0.439 33 L N 5.880 127.215 121.223 0.186 0.000 2.261 33 L HA 0.410 4.710 4.340 -0.067 0.000 0.289 33 L C -1.600 175.374 176.870 0.174 0.000 1.059 33 L CA -0.233 54.700 54.840 0.155 0.000 0.816 33 L CB 0.499 42.629 42.059 0.118 0.000 1.191 33 L HN 0.704 nan 8.230 nan 0.000 0.431 34 F N 5.050 124.999 119.950 -0.002 0.000 2.467 34 F HA 0.451 4.951 4.527 -0.047 0.000 0.336 34 F C 0.075 175.868 175.800 -0.013 0.000 1.123 34 F CA -0.723 57.263 58.000 -0.023 0.000 0.964 34 F CB 1.175 40.149 39.000 -0.044 0.000 1.136 34 F HN 0.357 nan 8.300 nan 0.000 0.447 35 R N 5.247 125.409 120.500 -0.564 0.000 2.265 35 R HA 0.222 4.522 4.340 -0.067 0.000 0.314 35 R C 0.397 176.460 176.300 -0.396 0.000 1.053 35 R CA -0.316 55.563 56.100 -0.368 0.000 0.931 35 R CB 0.794 30.896 30.300 -0.330 0.000 1.024 35 R HN 0.740 nan 8.270 nan 0.000 0.457 36 K N 3.813 124.141 120.400 -0.119 0.000 2.632 36 K HA 0.080 4.360 4.320 -0.067 0.000 0.196 36 K C -1.565 174.997 176.600 -0.064 0.000 1.023 36 K CA -0.601 55.674 56.287 -0.020 0.000 1.098 36 K CB -0.667 31.847 32.500 0.023 0.000 0.862 36 K HN 0.519 nan 8.250 nan 0.000 0.504 37 P HA -0.170 nan 4.420 nan 0.000 0.272 37 P C -0.351 176.852 177.300 -0.162 0.000 1.210 37 P CA 0.651 63.697 63.100 -0.090 0.000 0.789 37 P CB 0.320 31.972 31.700 -0.079 0.000 0.849 38 Q N 0.726 120.430 119.800 -0.160 0.000 2.421 38 Q HA 0.427 4.727 4.340 -0.067 0.000 0.242 38 Q C 0.334 175.997 176.000 -0.561 0.000 1.024 38 Q CA -0.554 55.052 55.803 -0.329 0.000 0.891 38 Q CB -0.186 nan 28.738 nan 0.000 1.222 38 Q HN 0.635 nan 8.270 nan 0.000 0.483 39 E N 0.474 120.156 120.200 -0.865 0.000 2.393 39 E HA 0.646 4.955 4.350 -0.067 0.000 0.273 39 E C -0.938 175.298 176.600 -0.606 0.000 0.918 39 E CA -1.229 54.839 56.400 -0.554 0.000 0.773 39 E CB 1.653 31.200 29.700 -0.255 0.000 1.275 39 E HN 0.454 nan 8.360 nan 0.000 0.451 40 L N 2.565 123.675 121.223 -0.190 0.000 2.456 40 L HA 0.085 4.385 4.340 -0.067 0.000 0.277 40 L C -0.241 176.615 176.870 -0.022 0.000 1.124 40 L CA -0.160 54.675 54.840 -0.008 0.000 0.880 40 L CB 0.320 42.433 42.059 0.089 0.000 1.192 40 L HN 0.726 nan 8.230 nan 0.000 0.463 41 L N 4.945 126.157 121.223 -0.019 0.000 2.102 41 L HA 0.176 4.476 4.340 -0.067 0.000 0.202 41 L C 0.601 177.505 176.870 0.056 0.000 1.076 41 L CA 0.843 55.685 54.840 0.003 0.000 0.761 41 L CB -0.371 41.678 42.059 -0.017 0.000 0.921 41 L HN 0.819 nan 8.230 nan 0.000 0.444 42 c N -3.743 114.918 118.600 0.101 0.000 3.167 42 c HA 0.553 5.083 4.570 -0.067 0.000 0.348 42 c C 0.611 174.824 174.090 0.205 0.000 1.394 42 c CA -1.056 55.351 56.329 0.129 0.000 1.204 42 c CB 0.600 43.144 42.510 0.057 0.000 1.467 42 c HN 0.453 nan 8.230 nan 0.000 0.446 43 G N 0.026 108.962 108.800 0.226 0.000 2.510 43 G HA2 0.878 4.798 3.960 -0.067 0.000 0.280 43 G HA3 0.878 4.798 3.960 -0.067 0.000 0.280 43 G C -0.453 174.576 174.900 0.215 0.000 1.386 43 G CA 0.444 45.715 45.100 0.285 0.000 1.047 43 G HN 1.926 nan 8.290 nan 0.000 0.527 44 A N -1.872 121.084 122.820 0.227 0.000 2.456 44 A HA 0.744 5.024 4.320 -0.067 0.000 0.294 44 A C -0.504 177.217 177.584 0.228 0.000 1.057 44 A CA 0.272 52.433 52.037 0.205 0.000 0.623 44 A CB 0.729 19.843 19.000 0.190 0.000 1.338 44 A HN 2.164 nan 8.150 nan 0.000 0.464 45 S N -0.133 115.702 115.700 0.224 0.000 2.546 45 S HA 0.721 5.151 4.470 -0.067 0.000 0.274 45 S C -1.082 173.657 174.600 0.231 0.000 1.121 45 S CA -0.668 57.681 58.200 0.248 0.000 0.887 45 S CB 1.604 64.943 63.200 0.231 0.000 1.094 45 S HN 1.422 nan 8.310 nan 0.000 0.474 46 L N 3.995 125.369 121.223 0.251 0.000 2.265 46 L HA 0.501 4.801 4.340 -0.067 0.000 0.288 46 L C 0.419 177.392 176.870 0.172 0.000 1.058 46 L CA -0.641 54.330 54.840 0.217 0.000 0.809 46 L CB 0.931 43.115 42.059 0.208 0.000 1.179 46 L HN 1.010 nan 8.230 nan 0.000 0.429 47 I N 1.096 121.773 120.570 0.178 0.000 4.181 47 I HA 0.235 4.365 4.170 -0.067 0.000 0.331 47 I C 0.534 176.737 176.117 0.144 0.000 1.312 47 I CA -0.059 61.315 61.300 0.123 0.000 1.146 47 I CB 0.672 38.740 38.000 0.113 0.000 1.074 47 I HN 0.548 nan 8.210 nan 0.000 0.402 48 S N 0.617 116.457 115.700 0.233 0.000 2.757 48 S HA 0.207 4.637 4.470 -0.067 0.000 0.285 48 S C -0.010 174.822 174.600 0.386 0.000 1.196 48 S CA 0.060 58.437 58.200 0.295 0.000 0.856 48 S CB 0.885 64.269 63.200 0.308 0.000 1.212 48 S HN 0.283 nan 8.310 nan 0.000 0.516 49 D N -0.042 120.579 120.400 0.368 0.000 2.317 49 D HA 0.041 4.641 4.640 -0.067 0.000 0.211 49 D C 1.193 177.553 176.300 0.100 0.000 0.966 49 D CA 0.490 54.621 54.000 0.219 0.000 0.876 49 D CB -0.138 40.586 40.800 -0.127 0.000 0.927 49 D HN 0.446 nan 8.370 nan 0.000 0.519 50 R N -1.447 119.107 120.500 0.089 0.000 2.509 50 R HA 0.168 4.468 4.340 -0.067 0.000 0.297 50 R C -0.750 175.336 176.300 -0.357 0.000 0.951 50 R CA -0.250 55.761 56.100 -0.148 0.000 1.103 50 R CB 0.646 30.798 30.300 -0.246 0.000 1.283 50 R HN 0.065 nan 8.270 nan 0.000 0.534 51 W N 0.262 121.610 121.300 0.081 0.000 2.739 51 W HA 0.432 5.052 4.660 -0.066 0.000 0.331 51 W C -0.547 176.031 176.519 0.097 0.000 1.049 51 W CA -0.581 56.806 57.345 0.070 0.000 1.234 51 W CB 1.714 31.191 29.460 0.029 0.000 1.404 51 W HN -0.385 nan 8.180 nan 0.000 0.477 52 V N 4.656 124.763 119.914 0.321 0.000 2.628 52 V HA 0.461 4.541 4.120 -0.067 0.000 0.306 52 V C -0.800 175.465 176.094 0.284 0.000 1.045 52 V CA -1.090 61.367 62.300 0.262 0.000 0.905 52 V CB 1.621 33.561 31.823 0.195 0.000 0.997 52 V HN 0.335 nan 8.190 nan 0.000 0.436 53 L N 3.894 125.264 121.223 0.246 0.000 2.317 53 L HA 0.863 5.163 4.340 -0.067 0.000 0.281 53 L C -0.046 176.950 176.870 0.210 0.000 1.024 53 L CA 0.922 55.906 54.840 0.239 0.000 0.810 53 L CB 1.769 43.957 42.059 0.214 0.000 1.240 53 L HN 0.869 nan 8.230 nan 0.000 0.427 54 T N 2.702 117.373 114.554 0.196 0.000 2.671 54 T HA 0.795 5.105 4.350 -0.067 0.000 0.300 54 T C -1.397 173.361 174.700 0.097 0.000 1.238 54 T CA -0.063 62.121 62.100 0.140 0.000 1.020 54 T CB 1.205 70.142 68.868 0.115 0.000 1.503 54 T HN 0.854 nan 8.240 nan 0.000 0.497 55 A N 0.776 123.606 122.820 0.018 0.000 2.328 55 A HA 0.686 4.966 4.320 -0.067 0.000 0.284 55 A C 1.468 178.955 177.584 -0.160 0.000 1.160 55 A CA 0.285 52.292 52.037 -0.050 0.000 0.818 55 A CB 0.183 19.130 19.000 -0.088 0.000 1.087 55 A HN 1.160 nan 8.150 nan 0.000 0.504 56 A N 1.679 124.355 122.820 -0.241 0.000 1.978 56 A HA -0.182 4.098 4.320 -0.067 0.000 0.220 56 A C 1.814 179.184 177.584 -0.357 0.000 1.170 56 A CA 1.838 53.610 52.037 -0.442 0.000 0.636 56 A CB -0.946 17.419 19.000 -1.059 0.000 0.810 56 A HN 1.098 nan 8.150 nan 0.000 0.448 57 H N -1.919 117.018 119.070 -0.222 0.000 2.524 57 H HA -0.064 4.452 4.556 -0.066 0.000 0.282 57 H C 1.866 177.213 175.328 0.032 0.000 1.016 57 H CA 1.311 57.378 56.048 0.032 0.000 1.270 57 H CB -0.812 29.047 29.762 0.161 0.000 1.394 57 H HN 0.407 nan 8.280 nan 0.000 0.568 58 c N 1.245 119.586 118.600 -0.432 0.000 2.419 58 c HA 0.073 4.603 4.570 -0.067 0.000 0.281 58 c C 1.610 175.652 174.090 -0.080 0.000 1.336 58 c CA 0.155 56.335 56.329 -0.249 0.000 1.770 58 c CB -0.835 41.552 42.510 -0.205 0.000 1.929 58 c HN 0.346 nan 8.230 nan 0.000 0.509 59 L N -0.813 120.373 121.223 -0.063 0.000 2.365 59 L HA 0.387 4.687 4.340 -0.067 0.000 0.267 59 L C 0.467 177.333 176.870 -0.007 0.000 1.033 59 L CA -0.169 54.658 54.840 -0.022 0.000 0.802 59 L CB 0.541 42.593 42.059 -0.013 0.000 1.267 59 L HN -0.132 nan 8.230 nan 0.000 0.457 60 T N -0.890 113.654 114.554 -0.017 0.000 2.912 60 T HA 0.125 4.435 4.350 -0.067 0.000 0.280 60 T C 0.724 175.417 174.700 -0.012 0.000 0.989 60 T CA -0.468 61.622 62.100 -0.016 0.000 0.995 60 T CB 1.549 70.406 68.868 -0.019 0.000 1.077 60 T HN 0.548 nan 8.240 nan 0.000 0.531 61 E N 1.403 121.594 120.200 -0.015 0.000 2.070 61 E HA -0.137 4.172 4.350 -0.067 0.000 0.197 61 E C 2.370 178.968 176.600 -0.003 0.000 1.004 61 E CA 2.003 58.398 56.400 -0.009 0.000 0.805 61 E CB -0.603 29.086 29.700 -0.017 0.000 0.744 61 E HN 0.731 nan 8.360 nan 0.000 0.451 62 N N 0.947 119.642 118.700 -0.007 0.000 2.521 62 N HA -0.089 4.611 4.740 -0.067 0.000 0.188 62 N C 0.996 176.503 175.510 -0.005 0.000 1.146 62 N CA 1.212 54.260 53.050 -0.005 0.000 0.893 62 N CB -0.409 38.074 38.487 -0.008 0.000 0.975 62 N HN 0.066 nan 8.380 nan 0.000 0.451 63 D N -0.510 119.885 120.400 -0.008 0.000 2.305 63 D HA 0.171 4.771 4.640 -0.067 0.000 0.206 63 D C 0.321 176.615 176.300 -0.011 0.000 0.974 63 D CA 0.298 54.289 54.000 -0.015 0.000 0.871 63 D CB 0.425 41.212 40.800 -0.023 0.000 0.947 63 D HN 0.520 nan 8.370 nan 0.000 0.516 64 L N -0.040 121.187 121.223 0.007 0.000 2.303 64 L HA 0.506 4.806 4.340 -0.067 0.000 0.266 64 L C -0.761 176.144 176.870 0.059 0.000 1.011 64 L CA -0.987 53.869 54.840 0.027 0.000 0.818 64 L CB 1.691 43.768 42.059 0.030 0.000 1.326 64 L HN -0.279 nan 8.230 nan 0.000 0.435 65 L N 0.913 122.199 121.223 0.105 0.000 2.422 65 L HA 0.578 4.878 4.340 -0.067 0.000 0.264 65 L C -0.684 176.271 176.870 0.141 0.000 0.984 65 L CA -0.389 54.527 54.840 0.126 0.000 0.819 65 L CB 2.317 44.484 42.059 0.180 0.000 1.330 65 L HN 0.192 nan 8.230 nan 0.000 0.410 66 V N 4.166 124.142 119.914 0.103 0.000 2.394 66 V HA 0.559 4.639 4.120 -0.067 0.000 0.282 66 V C -0.169 175.972 176.094 0.077 0.000 1.031 66 V CA -0.622 61.739 62.300 0.102 0.000 0.881 66 V CB 1.612 33.490 31.823 0.092 0.000 0.982 66 V HN 0.632 nan 8.190 nan 0.000 0.451 67 R N 6.085 126.623 120.500 0.063 0.000 2.393 67 R HA 0.689 4.989 4.340 -0.067 0.000 0.315 67 R C -1.167 175.165 176.300 0.054 0.000 0.952 67 R CA -0.455 55.650 56.100 0.010 0.000 0.842 67 R CB 1.752 31.987 30.300 -0.108 0.000 1.163 67 R HN 0.591 nan 8.270 nan 0.000 0.450 68 I N 0.297 120.906 120.570 0.064 0.000 2.530 68 I HA 0.499 4.629 4.170 -0.067 0.000 0.297 68 I C 0.973 177.142 176.117 0.086 0.000 1.011 68 I CA -0.775 60.588 61.300 0.106 0.000 1.107 68 I CB 2.112 40.187 38.000 0.125 0.000 1.285 68 I HN 0.862 nan 8.210 nan 0.000 0.436 69 G N 3.198 112.064 108.800 0.111 0.000 2.141 69 G HA2 -0.210 3.710 3.960 -0.067 0.000 0.242 69 G HA3 -0.210 3.710 3.960 -0.067 0.000 0.242 69 G C 0.121 175.052 174.900 0.052 0.000 0.982 69 G CA -0.378 44.782 45.100 0.100 0.000 0.662 69 G HN 0.615 nan 8.290 nan 0.000 0.527 70 K N -1.057 119.407 120.400 0.105 0.000 2.168 70 K HA 0.538 4.818 4.320 -0.067 0.000 0.258 70 K C 0.771 177.554 176.600 0.305 0.000 1.010 70 K CA -0.024 56.331 56.287 0.113 0.000 0.929 70 K CB 1.050 33.551 32.500 0.003 0.000 0.998 70 K HN 0.345 nan 8.250 nan 0.000 0.479 71 H N -0.442 118.706 119.070 0.130 0.000 2.089 71 H HA 0.092 4.596 4.556 -0.087 0.000 0.206 71 H C 0.077 175.569 175.328 0.273 0.000 0.872 71 H CA 0.256 56.408 56.048 0.173 0.000 0.979 71 H CB 0.427 30.198 29.762 0.015 0.000 1.266 71 H HN 0.482 nan 8.280 nan 0.000 0.389 72 S N 0.643 116.386 115.700 0.072 0.000 2.565 72 S HA 0.132 4.562 4.470 -0.067 0.000 0.276 72 S C 1.442 175.965 174.600 -0.128 0.000 1.326 72 S CA -0.328 57.858 58.200 -0.024 0.000 1.045 72 S CB 1.063 64.248 63.200 -0.024 0.000 0.918 72 S HN 0.543 nan 8.310 nan 0.000 0.505 73 R N 1.938 122.349 120.500 -0.149 0.000 2.066 73 R HA -0.078 4.222 4.340 -0.067 0.000 0.232 73 R C 1.855 177.974 176.300 -0.300 0.000 1.131 73 R CA 2.229 58.092 56.100 -0.395 0.000 0.955 73 R CB -0.676 29.540 30.300 -0.140 0.000 0.851 73 R HN 0.855 nan 8.270 nan 0.000 0.432 74 T N -1.490 112.973 114.554 -0.151 0.000 2.990 74 T HA 0.239 4.549 4.350 -0.067 0.000 0.249 74 T C 0.524 175.170 174.700 -0.090 0.000 1.039 74 T CA -0.594 61.446 62.100 -0.101 0.000 1.036 74 T CB 0.106 68.954 68.868 -0.034 0.000 0.994 74 T HN 0.034 nan 8.240 nan 0.000 0.489 75 R N 1.061 121.511 120.500 -0.084 0.000 2.641 75 R HA 0.373 4.673 4.340 -0.067 0.000 0.269 75 R C -0.165 176.092 176.300 -0.072 0.000 1.074 75 R CA -0.544 55.524 56.100 -0.053 0.000 1.133 75 R CB 0.421 30.691 30.300 -0.050 0.000 1.029 75 R HN 0.391 nan 8.270 nan 0.000 0.488 76 Y N 1.311 121.533 120.300 -0.130 0.000 2.488 76 Y HA 0.409 4.931 4.550 -0.047 0.000 0.385 76 Y C -0.156 175.678 175.900 -0.110 0.000 1.371 76 Y CA -0.720 57.293 58.100 -0.145 0.000 1.712 76 Y CB 0.950 39.331 38.460 -0.131 0.000 1.715 76 Y HN 0.559 nan 8.280 nan 0.000 0.607 77 R N 1.326 121.512 120.500 -0.523 0.000 2.560 77 R HA 0.208 4.507 4.340 -0.067 0.000 0.267 77 R C -0.810 175.375 176.300 -0.192 0.000 1.150 77 R CA 0.160 56.083 56.100 -0.295 0.000 0.997 77 R CB 0.274 30.553 30.300 -0.035 0.000 1.250 77 R HN 1.014 nan 8.270 nan 0.000 0.433 78 N N 2.038 120.656 118.700 -0.136 0.000 2.965 78 N HA -0.243 4.457 4.740 -0.067 0.000 0.232 78 N C 0.466 175.917 175.510 -0.098 0.000 0.913 78 N CA 1.468 54.472 53.050 -0.076 0.000 0.981 78 N CB -0.654 37.805 38.487 -0.047 0.000 1.077 78 N HN 0.484 nan 8.380 nan 0.000 0.589 79 I N 0.623 121.076 120.570 -0.194 0.000 3.345 79 I HA 0.018 4.148 4.170 -0.067 0.000 0.258 79 I C 1.106 177.129 176.117 -0.156 0.000 1.134 79 I CA -0.004 61.156 61.300 -0.234 0.000 1.457 79 I CB 0.022 37.761 38.000 -0.436 0.000 1.425 79 I HN 0.145 nan 8.210 nan 0.000 0.461 80 E N 2.782 122.844 120.200 -0.229 0.000 2.349 80 E HA 0.293 4.603 4.350 -0.067 0.000 0.262 80 E C -0.838 175.711 176.600 -0.085 0.000 1.088 80 E CA -0.551 55.760 56.400 -0.149 0.000 0.899 80 E CB 1.020 30.594 29.700 -0.210 0.000 1.044 80 E HN -0.109 nan 8.360 nan 0.000 0.420 81 K N 2.347 122.743 120.400 -0.007 0.000 2.345 81 K HA 0.476 4.755 4.320 -0.067 0.000 0.255 81 K C -0.762 175.865 176.600 0.044 0.000 0.934 81 K CA -0.711 55.598 56.287 0.037 0.000 0.801 81 K CB 1.628 34.163 32.500 0.057 0.000 1.137 81 K HN 0.560 nan 8.250 nan 0.000 0.424 82 I N 2.403 123.009 120.570 0.060 0.000 2.355 82 I HA 0.281 4.411 4.170 -0.067 0.000 0.288 82 I C -0.114 176.031 176.117 0.046 0.000 0.999 82 I CA -0.479 60.852 61.300 0.052 0.000 1.163 82 I CB 1.561 39.601 38.000 0.067 0.000 1.316 82 I HN 0.399 nan 8.210 nan 0.000 0.454 83 S N 5.396 121.123 115.700 0.044 0.000 2.664 83 S HA 0.645 5.075 4.470 -0.067 0.000 0.304 83 S C -0.187 174.431 174.600 0.030 0.000 1.099 83 S CA -0.771 57.447 58.200 0.031 0.000 1.003 83 S CB 2.262 65.476 63.200 0.023 0.000 1.092 83 S HN 0.395 nan 8.310 nan 0.000 0.525 84 M N 1.710 121.319 119.600 0.014 0.000 2.423 84 M HA 0.501 4.941 4.480 -0.067 0.000 0.335 84 M C -0.560 175.739 176.300 -0.002 0.000 1.177 84 M CA -0.626 54.680 55.300 0.011 0.000 1.038 84 M CB 0.699 33.300 32.600 0.003 0.000 1.641 84 M HN 0.597 nan 8.290 nan 0.000 0.455 85 L N 1.354 122.578 121.223 0.003 0.000 2.350 85 L HA 0.361 4.661 4.340 -0.067 0.000 0.275 85 L C 1.506 178.362 176.870 -0.023 0.000 1.099 85 L CA -0.112 54.723 54.840 -0.008 0.000 0.808 85 L CB 0.666 42.731 42.059 0.011 0.000 1.149 85 L HN 0.916 nan 8.230 nan 0.000 0.442 86 E N 1.545 121.719 120.200 -0.044 0.000 2.166 86 E HA 0.030 4.340 4.350 -0.067 0.000 0.192 86 E C 0.027 176.614 176.600 -0.022 0.000 0.967 86 E CA 0.604 56.981 56.400 -0.039 0.000 0.840 86 E CB 0.707 30.369 29.700 -0.064 0.000 0.795 86 E HN 0.300 nan 8.360 nan 0.000 0.470 87 K N 0.372 120.768 120.400 -0.007 0.000 2.578 87 K HA 0.384 4.664 4.320 -0.067 0.000 0.269 87 K C -1.675 174.920 176.600 -0.008 0.000 0.941 87 K CA -0.511 55.755 56.287 -0.035 0.000 0.847 87 K CB 1.457 33.992 32.500 0.058 0.000 1.397 87 K HN 0.037 nan 8.250 nan 0.000 0.422 88 I N 3.349 123.813 120.570 -0.177 0.000 2.441 88 I HA 0.399 4.529 4.170 -0.067 0.000 0.295 88 I C -0.899 175.015 176.117 -0.338 0.000 0.994 88 I CA -1.030 60.234 61.300 -0.059 0.000 1.144 88 I CB 1.265 39.267 38.000 0.002 0.000 1.314 88 I HN 0.408 nan 8.210 nan 0.000 0.445 89 Y N 5.920 126.361 120.300 0.236 0.000 2.326 89 Y HA 0.508 5.017 4.550 -0.068 0.000 0.329 89 Y C -0.037 176.104 175.900 0.401 0.000 0.973 89 Y CA -0.790 57.499 58.100 0.314 0.000 1.162 89 Y CB 1.315 39.963 38.460 0.314 0.000 1.147 89 Y HN 0.234 nan 8.280 nan 0.000 0.456 90 I N 3.163 123.981 120.570 0.413 0.000 2.437 90 I HA 0.149 4.279 4.170 -0.067 0.000 0.298 90 I C 0.407 176.672 176.117 0.247 0.000 0.984 90 I CA -0.838 60.631 61.300 0.281 0.000 1.214 90 I CB 1.228 39.339 38.000 0.186 0.000 1.365 90 I HN 0.655 nan 8.210 nan 0.000 0.469 91 H N 8.365 127.281 119.070 -0.257 0.000 3.070 91 H HA 0.034 4.550 4.556 -0.067 0.000 0.313 91 H C -1.631 173.626 175.328 -0.119 0.000 0.997 91 H CA -0.970 54.702 56.048 -0.628 0.000 1.438 91 H CB 1.254 30.500 29.762 -0.859 0.000 1.455 91 H HN 0.303 nan 8.280 nan 0.000 0.575 92 P HA -0.126 nan 4.420 nan 0.000 0.219 92 P C 0.481 177.937 177.300 0.260 0.000 1.146 92 P CA 1.384 64.596 63.100 0.187 0.000 0.808 92 P CB 0.217 31.982 31.700 0.108 0.000 0.779 93 R N -1.914 118.866 120.500 0.466 0.000 2.552 93 R HA 0.129 4.429 4.340 -0.067 0.000 0.314 93 R C 0.220 176.511 176.300 -0.016 0.000 1.041 93 R CA -0.718 55.457 56.100 0.125 0.000 1.076 93 R CB -0.396 29.944 30.300 0.066 0.000 1.290 93 R HN 0.127 nan 8.270 nan 0.000 0.563 94 Y N 2.289 122.559 120.300 -0.051 0.000 2.810 94 Y HA -0.072 4.439 4.550 -0.066 0.000 0.332 94 Y C -0.083 175.781 175.900 -0.060 0.000 1.243 94 Y CA -0.514 57.546 58.100 -0.067 0.000 1.537 94 Y CB 0.128 38.628 38.460 0.067 0.000 1.265 94 Y HN -0.066 nan 8.280 nan 0.000 0.572 95 N N 8.463 126.979 118.700 -0.308 0.000 2.817 95 N HA 0.068 4.768 4.740 -0.067 0.000 0.234 95 N C -0.428 174.719 175.510 -0.604 0.000 1.066 95 N CA -0.697 52.044 53.050 -0.515 0.000 0.926 95 N CB -0.189 38.104 38.487 -0.324 0.000 1.176 95 N HN 0.763 nan 8.380 nan 0.000 0.506 96 W N 3.784 124.586 121.300 -0.829 0.000 2.564 96 W HA 0.219 4.839 4.660 -0.066 0.000 0.447 96 W C 0.827 177.159 176.519 -0.312 0.000 0.701 96 W CA -0.601 56.387 57.345 -0.595 0.000 2.223 96 W CB -0.540 28.565 29.460 -0.592 0.000 0.990 96 W HN 0.541 nan 8.180 nan 0.000 0.698 97 E N 3.249 123.253 120.200 -0.326 0.000 2.082 97 E HA -0.345 3.965 4.350 -0.067 0.000 0.215 97 E C 1.169 177.583 176.600 -0.309 0.000 1.048 97 E CA 2.864 59.100 56.400 -0.273 0.000 0.869 97 E CB -0.144 29.401 29.700 -0.258 0.000 0.773 97 E HN 0.415 nan 8.360 nan 0.000 0.466 98 N N -0.649 117.855 118.700 -0.327 0.000 2.194 98 N HA 0.066 4.766 4.740 -0.067 0.000 0.231 98 N C 0.158 175.415 175.510 -0.423 0.000 1.247 98 N CA 0.131 52.910 53.050 -0.452 0.000 0.884 98 N CB 0.189 38.444 38.487 -0.388 0.000 1.146 98 N HN 0.342 nan 8.380 nan 0.000 0.516 99 L N -0.070 121.016 121.223 -0.229 0.000 3.717 99 L HA -0.231 4.069 4.340 -0.067 0.000 0.411 99 L C -0.647 176.288 176.870 0.109 0.000 1.233 99 L CA 0.582 55.437 54.840 0.024 0.000 0.917 99 L CB -1.894 40.174 42.059 0.015 0.000 1.902 99 L HN 0.253 nan 8.230 nan 0.000 0.894 100 D N 1.355 121.757 120.400 0.004 0.000 2.425 100 D HA 0.291 4.891 4.640 -0.067 0.000 0.247 100 D C 0.927 177.245 176.300 0.030 0.000 1.147 100 D CA 0.368 54.375 54.000 0.011 0.000 0.879 100 D CB 0.437 41.197 40.800 -0.067 0.000 1.179 100 D HN 0.226 nan 8.370 nan 0.000 0.456 101 R N 1.867 122.364 120.500 -0.005 0.000 3.322 101 R HA -0.188 4.112 4.340 -0.067 0.000 0.266 101 R C -0.825 175.467 176.300 -0.014 0.000 1.072 101 R CA 0.451 56.469 56.100 -0.135 0.000 0.715 101 R CB -1.802 28.188 30.300 -0.517 0.000 1.199 101 R HN 0.448 nan 8.270 nan 0.000 0.421 102 D N 1.400 121.854 120.400 0.089 0.000 2.545 102 D HA 0.332 4.932 4.640 -0.067 0.000 0.227 102 D C -0.239 176.056 176.300 -0.009 0.000 1.150 102 D CA 0.270 54.306 54.000 0.060 0.000 1.046 102 D CB 0.119 41.057 40.800 0.231 0.000 1.098 102 D HN 0.388 nan 8.370 nan 0.000 0.502 103 I N 0.982 121.483 120.570 -0.115 0.000 2.775 103 I HA 0.632 4.762 4.170 -0.067 0.000 0.295 103 I C -1.795 174.316 176.117 -0.009 0.000 1.287 103 I CA -0.547 60.747 61.300 -0.010 0.000 1.029 103 I CB 1.694 39.715 38.000 0.034 0.000 1.282 103 I HN 0.249 nan 8.210 nan 0.000 0.426 104 A N 6.900 129.831 122.820 0.185 0.000 2.587 104 A HA 0.847 5.127 4.320 -0.067 0.000 0.293 104 A C -2.121 175.739 177.584 0.460 0.000 1.087 104 A CA -0.546 51.700 52.037 0.349 0.000 0.692 104 A CB 1.794 20.910 19.000 0.194 0.000 1.291 104 A HN 0.611 nan 8.150 nan 0.000 0.407 105 L N 1.118 122.674 121.223 0.556 0.000 2.346 105 L HA 0.664 4.963 4.340 -0.067 0.000 0.276 105 L C -0.572 176.620 176.870 0.536 0.000 1.006 105 L CA -0.273 54.857 54.840 0.483 0.000 0.817 105 L CB 1.913 44.159 42.059 0.312 0.000 1.272 105 L HN 0.752 nan 8.230 nan 0.000 0.421 106 M N 3.922 123.785 119.600 0.438 0.000 2.134 106 M HA 0.375 4.815 4.480 -0.067 0.000 0.310 106 M C -0.750 175.617 176.300 0.111 0.000 0.966 106 M CA -0.658 54.813 55.300 0.286 0.000 0.922 106 M CB 1.864 34.569 32.600 0.176 0.000 1.537 106 M HN 0.379 nan 8.290 nan 0.000 0.424 107 K N 4.377 124.725 120.400 -0.087 0.000 2.234 107 K HA 0.638 4.918 4.320 -0.067 0.000 0.277 107 K C -1.113 175.281 176.600 -0.342 0.000 1.038 107 K CA -0.560 55.317 56.287 -0.682 0.000 0.888 107 K CB 0.997 32.812 32.500 -1.142 0.000 1.091 107 K HN 0.717 nan 8.250 nan 0.000 0.467 108 L N 3.284 124.303 121.223 -0.339 0.000 2.461 108 L HA 0.079 4.379 4.340 -0.067 0.000 0.272 108 L C 1.420 178.194 176.870 -0.160 0.000 1.197 108 L CA -0.623 54.115 54.840 -0.170 0.000 0.836 108 L CB 0.412 42.400 42.059 -0.118 0.000 1.105 108 L HN 0.763 nan 8.230 nan 0.000 0.477 109 K N 1.015 121.361 120.400 -0.090 0.000 2.209 109 K HA -0.062 4.218 4.320 -0.067 0.000 0.204 109 K C -0.259 176.302 176.600 -0.065 0.000 1.048 109 K CA 0.976 57.223 56.287 -0.066 0.000 0.940 109 K CB 0.166 32.644 32.500 -0.037 0.000 0.729 109 K HN 0.393 nan 8.250 nan 0.000 0.451 110 K N -0.085 120.275 120.400 -0.067 0.000 2.557 110 K HA 0.321 4.601 4.320 -0.067 0.000 0.261 110 K C -2.942 173.620 176.600 -0.064 0.000 0.932 110 K CA -1.753 54.498 56.287 -0.060 0.000 0.829 110 K CB 1.577 34.054 32.500 -0.039 0.000 1.358 110 K HN -0.117 nan 8.250 nan 0.000 0.430 111 P HA 0.070 nan 4.420 nan 0.000 0.264 111 P C -0.120 177.137 177.300 -0.072 0.000 1.183 111 P CA -0.222 62.832 63.100 -0.076 0.000 0.763 111 P CB 0.528 32.173 31.700 -0.092 0.000 0.807 112 V N 2.579 122.464 119.914 -0.049 0.000 3.036 112 V HA 0.630 4.710 4.120 -0.067 0.000 0.308 112 V C -0.154 175.850 176.094 -0.149 0.000 1.070 112 V CA -0.620 61.670 62.300 -0.016 0.000 1.056 112 V CB 1.268 33.152 31.823 0.102 0.000 1.084 112 V HN 0.710 nan 8.190 nan 0.000 0.471 113 A N 4.168 126.945 122.820 -0.073 0.000 2.304 113 A HA 0.756 5.036 4.320 -0.067 0.000 0.323 113 A C -0.649 177.001 177.584 0.110 0.000 1.195 113 A CA -0.536 51.417 52.037 -0.140 0.000 0.826 113 A CB 0.373 19.339 19.000 -0.057 0.000 1.184 113 A HN 0.629 nan 8.150 nan 0.000 0.496 114 F N 1.566 121.545 119.950 0.047 0.000 2.490 114 F HA 0.509 4.994 4.527 -0.070 0.000 0.336 114 F C 1.378 177.217 175.800 0.065 0.000 1.178 114 F CA 0.275 58.318 58.000 0.071 0.000 1.301 114 F CB 0.633 39.687 39.000 0.089 0.000 1.175 114 F HN 0.800 nan 8.300 nan 0.000 0.593 115 S N -0.571 115.293 115.700 0.274 0.000 2.683 115 S HA 0.284 4.714 4.470 -0.067 0.000 0.269 115 S C -0.028 174.540 174.600 -0.053 0.000 1.165 115 S CA -0.738 57.522 58.200 0.101 0.000 0.840 115 S CB 0.951 64.234 63.200 0.139 0.000 1.169 115 S HN 0.327 nan 8.310 nan 0.000 0.490 116 D N -0.035 120.183 120.400 -0.303 0.000 2.263 116 D HA 0.063 4.663 4.640 -0.067 0.000 0.208 116 D C 0.704 176.635 176.300 -0.615 0.000 0.971 116 D CA 1.593 55.247 54.000 -0.577 0.000 0.867 116 D CB -0.263 39.985 40.800 -0.920 0.000 0.929 116 D HN 0.594 nan 8.370 nan 0.000 0.492 117 Y N -0.883 119.398 120.300 -0.032 0.000 2.445 117 Y HA 0.368 4.901 4.550 -0.029 0.000 0.247 117 Y C 0.617 176.488 175.900 -0.049 0.000 1.129 117 Y CA -0.288 57.774 58.100 -0.063 0.000 1.251 117 Y CB 0.786 39.217 38.460 -0.049 0.000 1.176 117 Y HN -0.189 nan 8.280 nan 0.000 0.522 118 I N 0.722 121.360 120.570 0.113 0.000 2.448 118 I HA 0.358 4.488 4.170 -0.067 0.000 0.281 118 I C -1.217 174.929 176.117 0.049 0.000 1.027 118 I CA -0.473 60.897 61.300 0.117 0.000 1.111 118 I CB 1.297 39.428 38.000 0.219 0.000 1.236 118 I HN 0.050 nan 8.210 nan 0.000 0.452 119 H N 7.119 126.074 119.070 -0.192 0.000 3.038 119 H HA 0.473 4.987 4.556 -0.069 0.000 0.362 119 H C -2.927 172.296 175.328 -0.175 0.000 1.167 119 H CA -1.176 54.636 56.048 -0.394 0.000 1.197 119 H CB 3.152 32.795 29.762 -0.198 0.000 1.840 119 H HN 0.207 nan 8.280 nan 0.000 0.540 120 P HA 0.140 nan 4.420 nan 0.000 0.281 120 P C -0.634 176.679 177.300 0.022 0.000 1.249 120 P CA -0.398 62.604 63.100 -0.164 0.000 0.810 120 P CB 1.609 33.158 31.700 -0.251 0.000 1.008 121 V N 2.372 122.249 119.914 -0.062 0.000 2.997 121 V HA 0.242 4.322 4.120 -0.067 0.000 0.311 121 V C -0.040 175.885 176.094 -0.281 0.000 1.066 121 V CA -0.376 61.637 62.300 -0.479 0.000 1.039 121 V CB 1.165 32.409 31.823 -0.965 0.000 1.081 121 V HN 0.682 nan 8.190 nan 0.000 0.467 122 C N 4.640 123.726 119.300 -0.356 0.000 2.443 122 C HA 0.500 4.920 4.460 -0.067 0.000 0.369 122 C C 0.140 175.107 174.990 -0.038 0.000 1.241 122 C CA -0.835 58.039 59.018 -0.240 0.000 2.413 122 C CB 0.139 27.528 27.740 -0.585 0.000 2.451 122 C HN 0.710 nan 8.230 nan 0.000 0.595 123 L N 3.795 125.081 121.223 0.105 0.000 2.309 123 L HA 0.397 4.697 4.340 -0.067 0.000 0.282 123 L C -1.952 175.113 176.870 0.325 0.000 1.036 123 L CA -1.397 53.560 54.840 0.193 0.000 0.806 123 L CB 1.095 43.233 42.059 0.132 0.000 1.220 123 L HN 0.442 nan 8.230 nan 0.000 0.429 124 P HA 0.085 nan 4.420 nan 0.000 0.272 124 P C -1.452 175.941 177.300 0.155 0.000 1.223 124 P CA -0.361 62.814 63.100 0.125 0.000 0.784 124 P CB 0.587 32.315 31.700 0.047 0.000 0.923 125 D N 0.041 120.401 120.400 -0.067 0.000 2.268 125 D HA 0.085 4.685 4.640 -0.067 0.000 0.249 125 D C 1.065 177.101 176.300 -0.440 0.000 1.008 125 D CA -0.728 53.241 54.000 -0.052 0.000 0.939 125 D CB 1.220 41.985 40.800 -0.059 0.000 1.170 125 D HN 0.094 nan 8.370 nan 0.000 0.468 126 R N 0.709 120.921 120.500 -0.480 0.000 2.133 126 R HA -0.230 4.070 4.340 -0.067 0.000 0.247 126 R C 2.182 178.113 176.300 -0.616 0.000 1.151 126 R CA 2.838 58.358 56.100 -0.968 0.000 0.971 126 R CB -1.713 28.413 30.300 -0.291 0.000 0.866 126 R HN 0.769 nan 8.270 nan 0.000 0.447 127 E N -0.295 119.690 120.200 -0.358 0.000 2.158 127 E HA 0.050 4.360 4.350 -0.067 0.000 0.191 127 E C 1.372 177.792 176.600 -0.300 0.000 0.982 127 E CA 1.033 57.274 56.400 -0.265 0.000 0.823 127 E CB -0.779 28.819 29.700 -0.170 0.000 0.766 127 E HN 0.654 nan 8.360 nan 0.000 0.468 128 T N 0.963 115.291 114.554 -0.377 0.000 2.817 128 T HA 0.412 4.721 4.350 -0.067 0.000 0.295 128 T C 0.974 175.442 174.700 -0.387 0.000 0.958 128 T CA 0.746 62.581 62.100 -0.442 0.000 1.157 128 T CB 0.215 68.616 68.868 -0.779 0.000 0.898 128 T HN 0.486 nan 8.240 nan 0.000 0.536 129 L N 1.709 122.879 121.223 -0.089 0.000 1.975 129 L HA -0.137 4.163 4.340 -0.067 0.000 0.492 129 L C 0.641 177.443 176.870 -0.113 0.000 0.724 129 L CA 0.336 55.188 54.840 0.019 0.000 3.076 129 L CB -0.890 41.140 42.059 -0.049 0.000 0.784 129 L HN 0.518 nan 8.230 nan 0.000 0.730 130 L N 3.187 124.270 121.223 -0.234 0.000 2.382 130 L HA 0.142 4.442 4.340 -0.067 0.000 0.259 130 L C 0.156 176.809 176.870 -0.363 0.000 1.291 130 L CA 0.841 55.481 54.840 -0.334 0.000 1.176 130 L CB 0.023 41.867 42.059 -0.359 0.000 1.373 130 L HN 0.262 nan 8.230 nan 0.000 0.426 131 Q N 1.384 120.885 119.800 -0.500 0.000 2.375 131 Q HA 0.480 4.780 4.340 -0.067 0.000 0.271 131 Q C -0.313 175.405 176.000 -0.470 0.000 1.074 131 Q CA -0.740 54.689 55.803 -0.624 0.000 0.808 131 Q CB 2.886 30.896 28.738 -1.213 0.000 1.327 131 Q HN 0.552 nan 8.270 nan 0.000 0.441 132 A N 0.624 123.265 122.820 -0.298 0.000 2.546 132 A HA 0.418 4.697 4.320 -0.067 0.000 0.243 132 A C 1.177 178.707 177.584 -0.091 0.000 1.063 132 A CA 1.296 53.232 52.037 -0.169 0.000 0.757 132 A CB -0.514 18.410 19.000 -0.126 0.000 0.991 132 A HN 1.050 nan 8.150 nan 0.000 0.503 133 G N 0.731 109.523 108.800 -0.015 0.000 2.299 133 G HA2 -0.235 3.685 3.960 -0.067 0.000 0.237 133 G HA3 -0.235 3.685 3.960 -0.067 0.000 0.237 133 G C 0.130 175.158 174.900 0.213 0.000 1.027 133 G CA 0.375 45.526 45.100 0.084 0.000 0.619 133 G HN 0.786 nan 8.290 nan 0.000 0.513 134 Y N 1.947 122.214 120.300 -0.054 0.000 2.411 134 Y HA 0.542 5.052 4.550 -0.067 0.000 0.333 134 Y C 1.165 177.048 175.900 -0.028 0.000 1.186 134 Y CA -0.578 57.493 58.100 -0.048 0.000 1.381 134 Y CB 0.604 39.024 38.460 -0.068 0.000 1.273 134 Y HN 0.156 nan 8.280 nan 0.000 0.546 135 K N 1.549 122.013 120.400 0.107 0.000 2.130 135 K HA 0.658 4.938 4.320 -0.067 0.000 0.268 135 K C 0.320 176.928 176.600 0.014 0.000 0.983 135 K CA -0.549 55.770 56.287 0.054 0.000 0.893 135 K CB 1.386 33.896 32.500 0.018 0.000 1.066 135 K HN 0.848 nan 8.250 nan 0.000 0.450 136 G N 0.978 109.736 108.800 -0.071 0.000 2.788 136 G HA2 0.568 4.488 3.960 -0.067 0.000 0.293 136 G HA3 0.568 4.488 3.960 -0.067 0.000 0.293 136 G C -1.385 173.210 174.900 -0.508 0.000 1.305 136 G CA -0.653 44.118 45.100 -0.549 0.000 1.005 136 G HN 0.516 nan 8.290 nan 0.000 0.496 137 R N -0.600 119.535 120.500 -0.608 0.000 2.561 137 R HA 0.625 4.925 4.340 -0.067 0.000 0.297 137 R C -1.487 174.650 176.300 -0.271 0.000 0.969 137 R CA -0.438 55.512 56.100 -0.250 0.000 0.879 137 R CB 2.119 32.392 30.300 -0.044 0.000 1.178 137 R HN 0.366 nan 8.270 nan 0.000 0.445 138 V N 2.425 122.287 119.914 -0.086 0.000 2.715 138 V HA 0.615 4.695 4.120 -0.067 0.000 0.310 138 V C -0.259 175.840 176.094 0.007 0.000 1.054 138 V CA -0.745 61.578 62.300 0.039 0.000 0.928 138 V CB 1.935 33.883 31.823 0.208 0.000 1.007 138 V HN 0.993 nan 8.190 nan 0.000 0.437 139 T N -0.152 114.401 114.554 -0.003 0.000 2.909 139 T HA 0.950 5.260 4.350 -0.067 0.000 0.299 139 T C -0.228 174.376 174.700 -0.160 0.000 1.073 139 T CA -0.241 61.788 62.100 -0.119 0.000 0.999 139 T CB 2.042 70.791 68.868 -0.198 0.000 1.098 139 T HN 1.539 nan 8.240 nan 0.000 0.477 140 G N -0.099 108.522 108.800 -0.298 0.000 2.322 140 G HA2 0.418 4.337 3.960 -0.067 0.000 0.295 140 G HA3 0.418 4.337 3.960 -0.067 0.000 0.295 140 G C -1.342 173.364 174.900 -0.324 0.000 1.369 140 G CA -0.806 44.113 45.100 -0.301 0.000 0.821 140 G HN 0.640 nan 8.290 nan 0.000 0.536 141 W N 0.970 122.290 121.300 0.034 0.000 2.991 141 W HA 0.388 5.009 4.660 -0.065 0.000 0.391 141 W C 1.088 177.628 176.519 0.034 0.000 1.054 141 W CA -0.148 57.208 57.345 0.019 0.000 1.856 141 W CB 0.689 30.163 29.460 0.023 0.000 1.132 141 W HN 0.812 nan 8.180 nan 0.000 0.601 142 G N 1.376 110.307 108.800 0.219 0.000 2.611 142 G HA2 0.013 3.933 3.960 -0.067 0.000 0.273 142 G HA3 0.013 3.933 3.960 -0.067 0.000 0.273 142 G C 0.271 175.243 174.900 0.120 0.000 1.305 142 G CA -0.450 44.747 45.100 0.162 0.000 1.010 142 G HN -0.123 nan 8.290 nan 0.000 0.509 143 N N -0.723 118.036 118.700 0.098 0.000 2.345 143 N HA -0.004 4.696 4.740 -0.067 0.000 0.243 143 N C 1.371 176.922 175.510 0.068 0.000 1.246 143 N CA -0.055 53.041 53.050 0.077 0.000 0.863 143 N CB 1.088 39.615 38.487 0.067 0.000 1.096 143 N HN 0.340 nan 8.380 nan 0.000 0.446 144 L N 0.418 121.676 121.223 0.058 0.000 2.221 144 L HA 0.121 4.421 4.340 -0.067 0.000 0.202 144 L C 0.768 177.664 176.870 0.043 0.000 1.074 144 L CA 0.910 55.779 54.840 0.048 0.000 0.795 144 L CB -0.004 42.081 42.059 0.043 0.000 0.960 144 L HN 0.327 nan 8.230 nan 0.000 0.458 145 K N 0.404 120.829 120.400 0.042 0.000 2.328 145 K HA 0.326 4.606 4.320 -0.067 0.000 0.246 145 K C -0.496 176.127 176.600 0.039 0.000 0.955 145 K CA -0.675 55.634 56.287 0.037 0.000 0.817 145 K CB 2.335 34.853 32.500 0.031 0.000 1.208 145 K HN -0.061 nan 8.250 nan 0.000 0.432 151 Q N 0.396 120.227 119.800 0.051 0.000 2.356 151 Q HA 0.560 4.860 4.340 -0.067 0.000 0.270 151 Q C -2.515 173.524 176.000 0.065 0.000 1.058 151 Q CA -1.778 54.065 55.803 0.067 0.000 0.802 151 Q CB 2.938 31.718 28.738 0.069 0.000 1.303 151 Q HN 0.475 nan 8.270 nan 0.000 0.444 152 P HA 0.042 nan 4.420 nan 0.000 0.274 152 P C 0.074 177.419 177.300 0.075 0.000 1.246 152 P CA -0.377 62.766 63.100 0.073 0.000 0.795 152 P CB 0.988 32.738 31.700 0.084 0.000 1.006 153 S N -0.890 114.838 115.700 0.047 0.000 2.470 153 S HA 0.139 4.568 4.470 -0.067 0.000 0.222 153 S C 0.843 175.459 174.600 0.027 0.000 1.024 153 S CA 0.150 58.369 58.200 0.033 0.000 0.931 153 S CB -0.140 63.071 63.200 0.019 0.000 0.791 153 S HN 0.288 nan 8.310 nan 0.000 0.513 154 V N 1.048 120.964 119.914 0.004 0.000 3.126 154 V HA 0.519 4.599 4.120 -0.067 0.000 0.314 154 V C -0.642 175.415 176.094 -0.062 0.000 1.138 154 V CA -1.377 60.848 62.300 -0.126 0.000 1.034 154 V CB 2.004 33.664 31.823 -0.271 0.000 1.075 154 V HN 0.486 nan 8.190 nan 0.000 0.442 155 L N 3.463 124.559 121.223 -0.212 0.000 2.578 155 L HA 0.129 4.429 4.340 -0.067 0.000 0.279 155 L C 0.081 176.774 176.870 -0.296 0.000 1.227 155 L CA 1.029 55.579 54.840 -0.484 0.000 0.900 155 L CB 0.236 41.939 42.059 -0.594 0.000 1.144 155 L HN 0.618 nan 8.230 nan 0.000 0.496 156 Q N 3.922 123.549 119.800 -0.288 0.000 2.248 156 Q HA 0.611 4.911 4.340 -0.067 0.000 0.263 156 Q C -1.064 174.845 176.000 -0.151 0.000 1.007 156 Q CA -0.631 55.085 55.803 -0.146 0.000 0.877 156 Q CB 2.360 31.056 28.738 -0.071 0.000 1.315 156 Q HN 0.550 nan 8.270 nan 0.000 0.454 157 V N 0.613 120.476 119.914 -0.084 0.000 2.925 157 V HA 0.775 4.855 4.120 -0.067 0.000 0.311 157 V C -1.543 174.543 176.094 -0.013 0.000 1.104 157 V CA -0.684 61.576 62.300 -0.066 0.000 0.954 157 V CB 2.311 34.089 31.823 -0.074 0.000 1.022 157 V HN 0.537 nan 8.190 nan 0.000 0.427 158 V N 5.643 125.563 119.914 0.010 0.000 2.891 158 V HA 0.633 4.713 4.120 -0.067 0.000 0.304 158 V C -1.301 174.825 176.094 0.053 0.000 1.171 158 V CA -0.713 61.619 62.300 0.055 0.000 0.943 158 V CB 2.654 34.529 31.823 0.086 0.000 1.037 158 V HN 0.999 nan 8.190 nan 0.000 0.427 159 N N 6.171 124.918 118.700 0.078 0.000 2.426 159 N HA 0.702 5.402 4.740 -0.067 0.000 0.275 159 N C -1.092 174.475 175.510 0.095 0.000 1.019 159 N CA -0.090 52.999 53.050 0.064 0.000 0.941 159 N CB 1.599 40.138 38.487 0.086 0.000 1.123 159 N HN 0.594 nan 8.380 nan 0.000 0.486 160 L N 2.603 123.837 121.223 0.017 0.000 2.422 160 L HA 0.560 4.860 4.340 -0.067 0.000 0.264 160 L C -2.503 174.315 176.870 -0.087 0.000 0.984 160 L CA -1.980 52.808 54.840 -0.087 0.000 0.819 160 L CB 3.024 45.120 42.059 0.062 0.000 1.330 160 L HN 0.249 nan 8.230 nan 0.000 0.410 161 P HA 0.312 nan 4.420 nan 0.000 0.290 161 P C -0.538 176.723 177.300 -0.065 0.000 1.276 161 P CA -0.291 62.720 63.100 -0.149 0.000 0.808 161 P CB 0.909 32.459 31.700 -0.250 0.000 0.966 162 I N 2.562 123.126 120.570 -0.010 0.000 2.588 162 I HA 0.104 4.234 4.170 -0.067 0.000 0.283 162 I C 0.986 177.038 176.117 -0.109 0.000 1.119 162 I CA -0.234 61.026 61.300 -0.067 0.000 1.419 162 I CB 0.867 38.789 38.000 -0.130 0.000 1.394 162 I HN 0.141 nan 8.210 nan 0.000 0.562 163 V N 5.634 125.453 119.914 -0.159 0.000 2.630 163 V HA 0.373 4.453 4.120 -0.067 0.000 0.305 163 V C -0.206 175.771 176.094 -0.195 0.000 1.046 163 V CA -0.712 61.457 62.300 -0.219 0.000 0.934 163 V CB 1.755 33.342 31.823 -0.393 0.000 1.003 163 V HN 0.723 nan 8.190 nan 0.000 0.451 164 E N 4.650 124.755 120.200 -0.158 0.000 2.502 164 E HA 0.104 4.414 4.350 -0.067 0.000 0.261 164 E C 1.119 177.656 176.600 -0.104 0.000 0.974 164 E CA 0.313 56.646 56.400 -0.112 0.000 0.936 164 E CB 0.160 29.808 29.700 -0.088 0.000 0.926 164 E HN 0.629 nan 8.360 nan 0.000 0.459 165 R N 3.736 124.203 120.500 -0.055 0.000 2.096 165 R HA -0.164 4.136 4.340 -0.067 0.000 0.240 165 R C -0.804 175.496 176.300 0.001 0.000 1.139 165 R CA 1.716 57.809 56.100 -0.011 0.000 0.952 165 R CB -1.479 28.835 30.300 0.023 0.000 0.854 165 R HN 0.503 nan 8.270 nan 0.000 0.436 166 P HA -0.116 nan 4.420 nan 0.000 0.215 166 P C 1.631 178.935 177.300 0.006 0.000 1.153 166 P CA 1.157 64.262 63.100 0.008 0.000 0.853 166 P CB -0.134 31.566 31.700 0.001 0.000 0.788 167 V N -0.229 119.660 119.914 -0.042 0.000 2.295 167 V HA -0.280 3.800 4.120 -0.067 0.000 0.246 167 V C 2.754 178.792 176.094 -0.092 0.000 1.049 167 V CA 2.065 64.319 62.300 -0.076 0.000 1.024 167 V CB -1.667 30.060 31.823 -0.160 0.000 0.648 167 V HN 0.176 nan 8.190 nan 0.000 0.447 168 c N -0.052 118.465 118.600 -0.137 0.000 2.413 168 c HA -0.198 4.332 4.570 -0.067 0.000 0.277 168 c C 2.813 177.050 174.090 0.245 0.000 1.228 168 c CA 1.249 57.565 56.329 -0.022 0.000 1.731 168 c CB -0.990 41.493 42.510 -0.045 0.000 2.042 168 c HN 0.508 nan 8.230 nan 0.000 0.468 169 K N 0.987 121.492 120.400 0.176 0.000 2.032 169 K HA -0.130 4.150 4.320 -0.067 0.000 0.209 169 K C 1.382 178.071 176.600 0.148 0.000 1.048 169 K CA 1.647 58.035 56.287 0.167 0.000 0.927 169 K CB -0.387 32.176 32.500 0.104 0.000 0.712 169 K HN 0.406 nan 8.250 nan 0.000 0.441 170 D N -0.607 119.866 120.400 0.122 0.000 2.378 170 D HA -0.042 4.558 4.640 -0.067 0.000 0.227 170 D C 1.202 177.593 176.300 0.150 0.000 1.012 170 D CA 0.729 54.796 54.000 0.112 0.000 0.905 170 D CB 0.071 40.922 40.800 0.085 0.000 0.895 170 D HN 0.243 nan 8.370 nan 0.000 0.532 171 S N -1.964 113.867 115.700 0.219 0.000 2.517 171 S HA 0.084 4.514 4.470 -0.067 0.000 0.214 171 S C 0.943 175.680 174.600 0.228 0.000 0.991 171 S CA -0.168 58.192 58.200 0.267 0.000 0.906 171 S CB 0.716 64.192 63.200 0.459 0.000 0.789 171 S HN 0.061 nan 8.310 nan 0.000 0.513 172 T N 0.049 114.726 114.554 0.205 0.000 2.841 172 T HA 0.512 4.822 4.350 -0.067 0.000 0.296 172 T C -0.057 174.699 174.700 0.094 0.000 1.166 172 T CA -0.797 61.401 62.100 0.163 0.000 1.007 172 T CB 1.643 70.645 68.868 0.223 0.000 1.253 172 T HN 0.134 nan 8.240 nan 0.000 0.511 173 R N 0.706 121.236 120.500 0.051 0.000 2.254 173 R HA 0.321 4.621 4.340 -0.067 0.000 0.195 173 R C 0.702 176.980 176.300 -0.038 0.000 0.957 173 R CA 0.009 56.113 56.100 0.007 0.000 1.024 173 R CB 0.121 30.414 30.300 -0.012 0.000 0.952 173 R HN 0.459 nan 8.270 nan 0.000 0.484 174 I N 3.141 123.671 120.570 -0.066 0.000 2.696 174 I HA -0.004 4.126 4.170 -0.067 0.000 0.284 174 I C 0.775 176.825 176.117 -0.111 0.000 1.129 174 I CA 0.030 61.218 61.300 -0.187 0.000 1.410 174 I CB 0.302 38.022 38.000 -0.467 0.000 1.399 174 I HN 0.169 nan 8.210 nan 0.000 0.579 175 R N 5.482 125.894 120.500 -0.148 0.000 2.312 175 R HA 0.432 4.732 4.340 -0.067 0.000 0.311 175 R C -0.981 175.292 176.300 -0.044 0.000 1.004 175 R CA -0.711 55.348 56.100 -0.068 0.000 0.902 175 R CB 1.186 31.449 30.300 -0.061 0.000 1.073 175 R HN 0.274 nan 8.270 nan 0.000 0.457 176 I N 3.330 123.922 120.570 0.038 0.000 2.575 176 I HA 0.119 4.249 4.170 -0.067 0.000 0.285 176 I C 1.007 177.179 176.117 0.092 0.000 1.085 176 I CA 0.002 61.375 61.300 0.121 0.000 1.403 176 I CB 1.244 39.368 38.000 0.207 0.000 1.409 176 I HN 0.873 nan 8.210 nan 0.000 0.557 177 T N 0.474 115.097 114.554 0.115 0.000 2.930 177 T HA 0.373 4.683 4.350 -0.067 0.000 0.290 177 T C 0.611 175.368 174.700 0.096 0.000 1.052 177 T CA -0.698 61.445 62.100 0.073 0.000 1.017 177 T CB 1.610 70.500 68.868 0.038 0.000 1.137 177 T HN 0.439 nan 8.240 nan 0.000 0.511 178 D N 0.740 121.166 120.400 0.044 0.000 2.265 178 D HA -0.073 4.527 4.640 -0.067 0.000 0.208 178 D C 1.108 177.406 176.300 -0.002 0.000 0.977 178 D CA 0.892 54.899 54.000 0.012 0.000 0.871 178 D CB -0.125 40.654 40.800 -0.035 0.000 0.925 178 D HN 0.514 nan 8.370 nan 0.000 0.485 179 N N 0.006 118.731 118.700 0.042 0.000 2.421 179 N HA 0.048 4.748 4.740 -0.067 0.000 0.201 179 N C 0.205 175.852 175.510 0.228 0.000 1.198 179 N CA 0.295 53.400 53.050 0.092 0.000 0.838 179 N CB 0.331 38.842 38.487 0.041 0.000 1.011 179 N HN 0.312 nan 8.380 nan 0.000 0.463 180 M N -0.020 119.745 119.600 0.276 0.000 2.593 180 M HA 0.467 4.907 4.480 -0.067 0.000 0.290 180 M C -1.262 175.247 176.300 0.349 0.000 1.244 180 M CA -1.036 54.437 55.300 0.289 0.000 0.857 180 M CB 2.566 35.375 32.600 0.348 0.000 1.738 180 M HN -0.049 nan 8.290 nan 0.000 0.461 181 F N -0.079 119.961 119.950 0.150 0.000 2.643 181 F HA 0.909 5.396 4.527 -0.067 0.000 0.314 181 F C -0.973 174.696 175.800 -0.217 0.000 1.096 181 F CA -1.472 56.514 58.000 -0.024 0.000 0.953 181 F CB 0.875 39.811 39.000 -0.106 0.000 1.345 181 F HN 0.820 nan 8.300 nan 0.000 0.468 182 c N 1.642 120.028 118.600 -0.356 0.000 2.779 182 c HA 1.027 5.557 4.570 -0.067 0.000 0.314 182 c C -0.626 173.294 174.090 -0.284 0.000 1.231 182 c CA -0.095 55.784 56.329 -0.749 0.000 1.652 182 c CB 0.778 42.337 42.510 -1.585 0.000 2.198 182 c HN 1.584 nan 8.230 nan 0.000 0.483 183 A N 1.591 124.326 122.820 -0.143 0.000 2.520 183 A HA 0.726 5.006 4.320 -0.067 0.000 0.298 183 A C -1.509 176.153 177.584 0.129 0.000 1.051 183 A CA -0.434 51.598 52.037 -0.008 0.000 0.690 183 A CB 0.629 19.613 19.000 -0.027 0.000 1.281 183 A HN 0.901 nan 8.150 nan 0.000 0.402 184 Y N 1.292 121.699 120.300 0.178 0.000 2.326 184 Y HA 0.226 4.735 4.550 -0.068 0.000 0.333 184 Y C 1.584 177.597 175.900 0.189 0.000 1.240 184 Y CA 0.278 58.469 58.100 0.151 0.000 1.365 184 Y CB 1.012 39.524 38.460 0.086 0.000 1.289 184 Y HN 0.699 nan 8.280 nan 0.000 0.548 185 K N 1.332 121.944 120.400 0.354 0.000 2.444 185 K HA 0.022 4.302 4.320 -0.067 0.000 0.193 185 K C -0.174 176.523 176.600 0.162 0.000 1.024 185 K CA 0.066 56.519 56.287 0.278 0.000 1.077 185 K CB 0.036 32.681 32.500 0.241 0.000 0.833 185 K HN 0.606 nan 8.250 nan 0.000 0.517 186 K N 1.659 121.886 120.400 -0.288 0.000 6.677 186 K HA -0.238 4.042 4.320 -0.067 0.000 0.638 186 K C -0.284 176.079 176.600 -0.394 0.000 2.505 186 K CA 0.926 56.889 56.287 -0.540 0.000 1.869 186 K CB 0.021 31.813 32.500 -1.180 0.000 1.896 186 K HN 0.245 nan 8.250 nan 0.000 0.278 187 R N 0.251 120.647 120.500 -0.174 0.000 2.944 187 R HA 0.763 5.063 4.340 -0.067 0.000 0.233 187 R C 0.130 176.531 176.300 0.169 0.000 1.346 187 R CA -0.421 55.704 56.100 0.042 0.000 1.082 187 R CB 1.794 32.104 30.300 0.018 0.000 1.434 187 R HN 0.840 nan 8.270 nan 0.000 0.510 188 G N 0.632 109.534 108.800 0.170 0.000 2.316 188 G HA2 0.230 4.150 3.960 -0.067 0.000 0.468 188 G HA3 0.230 4.150 3.960 -0.067 0.000 0.468 188 G C -2.014 172.981 174.900 0.158 0.000 1.523 188 G CA -0.660 44.541 45.100 0.169 0.000 0.972 188 G HN 0.574 nan 8.290 nan 0.000 0.667 189 D N -0.847 119.631 120.400 0.130 0.000 2.798 189 D HA 0.715 5.314 4.640 -0.067 0.000 0.265 189 D C 0.304 176.675 176.300 0.118 0.000 1.223 189 D CA 0.689 54.764 54.000 0.126 0.000 0.743 189 D CB 1.377 42.228 40.800 0.085 0.000 1.276 189 D HN 1.260 nan 8.370 nan 0.000 0.421 190 A N 0.142 123.037 122.820 0.125 0.000 2.259 190 A HA 0.732 5.012 4.320 -0.067 0.000 0.278 190 A C 0.151 177.781 177.584 0.078 0.000 1.107 190 A CA -0.041 52.062 52.037 0.109 0.000 0.828 190 A CB 0.636 19.703 19.000 0.112 0.000 1.111 190 A HN 0.721 nan 8.150 nan 0.000 0.498 191 c N -2.581 116.067 118.600 0.080 0.000 3.292 191 c HA 0.710 5.240 4.570 -0.067 0.000 0.369 191 c C 0.548 174.692 174.090 0.089 0.000 1.664 191 c CA 0.393 56.767 56.329 0.075 0.000 1.204 191 c CB 0.525 43.076 42.510 0.069 0.000 1.978 191 c HN 1.401 nan 8.230 nan 0.000 0.435 192 E N -0.196 120.056 120.200 0.086 0.000 2.442 192 E HA 0.373 4.683 4.350 -0.067 0.000 0.262 192 E C 1.330 177.995 176.600 0.110 0.000 1.004 192 E CA 0.877 57.335 56.400 0.097 0.000 0.928 192 E CB -0.508 29.241 29.700 0.082 0.000 0.937 192 E HN 2.598 nan 8.360 nan 0.000 0.446 193 G N 1.245 110.119 108.800 0.124 0.000 2.199 193 G HA2 -0.273 3.646 3.960 -0.067 0.000 0.254 193 G HA3 -0.273 3.646 3.960 -0.067 0.000 0.254 193 G C 0.876 175.874 174.900 0.164 0.000 0.982 193 G CA 0.719 45.901 45.100 0.137 0.000 0.632 193 G HN 0.634 nan 8.290 nan 0.000 0.529 194 D N 0.837 121.326 120.400 0.148 0.000 2.333 194 D HA 0.172 4.772 4.640 -0.067 0.000 0.208 194 D C 1.494 177.883 176.300 0.149 0.000 0.984 194 D CA 0.754 54.841 54.000 0.146 0.000 0.873 194 D CB 0.037 40.910 40.800 0.121 0.000 0.935 194 D HN 0.399 nan 8.370 nan 0.000 0.521 195 S N -0.472 115.317 115.700 0.148 0.000 2.554 195 S HA 0.266 4.696 4.470 -0.067 0.000 0.290 195 S C 1.617 176.274 174.600 0.095 0.000 1.309 195 S CA 0.807 59.091 58.200 0.139 0.000 1.047 195 S CB 0.857 64.160 63.200 0.170 0.000 0.828 195 S HN 0.465 nan 8.310 nan 0.000 0.509 196 G N 1.606 110.459 108.800 0.088 0.000 2.234 196 G HA2 -0.211 3.709 3.960 -0.067 0.000 0.260 196 G HA3 -0.211 3.709 3.960 -0.067 0.000 0.260 196 G C 0.459 175.454 174.900 0.158 0.000 0.987 196 G CA 0.088 45.244 45.100 0.094 0.000 0.625 196 G HN 1.162 nan 8.290 nan 0.000 0.532 197 G N 0.644 109.549 108.800 0.176 0.000 2.634 197 G HA2 0.552 4.472 3.960 -0.067 0.000 0.255 197 G HA3 0.552 4.472 3.960 -0.067 0.000 0.255 197 G C -2.144 172.895 174.900 0.232 0.000 1.205 197 G CA -0.252 44.961 45.100 0.189 0.000 0.884 197 G HN 0.320 nan 8.290 nan 0.000 0.549 198 P HA 0.272 nan 4.420 nan 0.000 0.288 198 P C -1.209 176.249 177.300 0.263 0.000 1.267 198 P CA -0.498 62.746 63.100 0.240 0.000 0.815 198 P CB 1.238 33.058 31.700 0.201 0.000 0.989 199 F N 5.074 125.115 119.950 0.152 0.000 2.361 199 F HA 0.436 4.924 4.527 -0.066 0.000 0.364 199 F C -0.656 175.201 175.800 0.095 0.000 1.117 199 F CA -0.792 57.253 58.000 0.075 0.000 1.071 199 F CB 0.685 39.639 39.000 -0.076 0.000 1.188 199 F HN 0.156 nan 8.300 nan 0.000 0.464 200 V N 4.466 124.231 119.914 -0.248 0.000 2.864 200 V HA 0.729 4.809 4.120 -0.067 0.000 0.314 200 V C -0.678 175.420 176.094 0.006 0.000 1.073 200 V CA -0.979 61.327 62.300 0.010 0.000 0.956 200 V CB 2.025 33.915 31.823 0.113 0.000 1.023 200 V HN 0.844 nan 8.190 nan 0.000 0.435 201 M N 2.422 122.101 119.600 0.131 0.000 2.572 201 M HA 0.555 4.995 4.480 -0.067 0.000 0.299 201 M C -0.850 175.374 176.300 -0.128 0.000 1.205 201 M CA -0.612 54.701 55.300 0.022 0.000 0.876 201 M CB 2.786 35.389 32.600 0.005 0.000 1.728 201 M HN 0.786 nan 8.290 nan 0.000 0.458 202 K N 1.119 121.207 120.400 -0.519 0.000 2.281 202 K HA 0.360 4.640 4.320 -0.067 0.000 0.272 202 K C 0.225 176.590 176.600 -0.391 0.000 1.048 202 K CA -0.181 55.577 56.287 -0.882 0.000 0.898 202 K CB 1.469 33.059 32.500 -1.517 0.000 1.128 202 K HN 0.747 nan 8.250 nan 0.000 0.460 203 S N 3.975 119.575 115.700 -0.167 0.000 2.159 203 S HA -0.196 4.234 4.470 -0.067 0.000 0.163 203 S C 0.881 175.398 174.600 -0.139 0.000 1.394 203 S CA 1.436 59.585 58.200 -0.084 0.000 2.434 203 S CB -0.474 62.773 63.200 0.078 0.000 0.341 203 S HN 1.052 nan 8.310 nan 0.000 0.348 204 N N 0.376 119.069 118.700 -0.011 0.000 2.371 204 N HA -0.391 4.309 4.740 -0.067 0.000 0.235 204 N C -0.169 175.330 175.510 -0.017 0.000 1.326 204 N CA 1.284 54.337 53.050 0.004 0.000 0.785 204 N CB -1.997 36.517 38.487 0.046 0.000 1.235 204 N HN 0.735 nan 8.380 nan 0.000 0.598 205 N N -1.368 117.298 118.700 -0.058 0.000 2.708 205 N HA -0.213 4.487 4.740 -0.067 0.000 0.249 205 N C -0.771 174.653 175.510 -0.143 0.000 1.097 205 N CA 1.273 54.255 53.050 -0.114 0.000 0.710 205 N CB -0.601 37.839 38.487 -0.078 0.000 1.032 205 N HN 0.554 nan 8.380 nan 0.000 0.551 206 R N -0.700 119.718 120.500 -0.137 0.000 2.573 206 R HA 0.407 4.707 4.340 -0.067 0.000 0.272 206 R C -0.566 175.516 176.300 -0.364 0.000 1.009 206 R CA -0.501 55.477 56.100 -0.203 0.000 1.059 206 R CB 0.733 30.868 30.300 -0.274 0.000 1.112 206 R HN 0.133 nan 8.270 nan 0.000 0.517 207 W N 1.578 122.691 121.300 -0.312 0.000 2.361 207 W HA 0.294 4.917 4.660 -0.060 0.000 0.309 207 W C -0.633 175.533 176.519 -0.587 0.000 1.122 207 W CA -0.074 57.076 57.345 -0.325 0.000 1.208 207 W CB 0.682 29.932 29.460 -0.350 0.000 1.246 207 W HN 0.389 nan 8.180 nan 0.000 0.490 208 Y N 1.462 121.740 120.300 -0.037 0.000 2.393 208 Y HA 0.229 4.740 4.550 -0.066 0.000 0.341 208 Y C 0.218 176.087 175.900 -0.053 0.000 0.988 208 Y CA -1.261 56.796 58.100 -0.071 0.000 1.078 208 Y CB 1.800 40.226 38.460 -0.057 0.000 1.203 208 Y HN 0.302 nan 8.280 nan 0.000 0.453 209 Q N 3.595 123.439 119.800 0.074 0.000 2.377 209 Q HA 0.203 4.503 4.340 -0.067 0.000 0.249 209 Q C 0.035 176.155 176.000 0.200 0.000 1.005 209 Q CA -0.366 55.493 55.803 0.092 0.000 0.912 209 Q CB 0.582 29.338 28.738 0.032 0.000 1.223 209 Q HN 0.762 nan 8.270 nan 0.000 0.459 210 M N 1.879 121.636 119.600 0.261 0.000 2.466 210 M HA 0.261 4.700 4.480 -0.067 0.000 0.265 210 M C 0.812 177.304 176.300 0.320 0.000 1.122 210 M CA 0.618 56.049 55.300 0.220 0.000 1.157 210 M CB -0.127 32.568 32.600 0.158 0.000 1.352 210 M HN 0.562 nan 8.290 nan 0.000 0.464 211 G N 0.335 109.437 108.800 0.504 0.000 2.605 211 G HA2 0.733 4.653 3.960 -0.067 0.000 0.296 211 G HA3 0.733 4.653 3.960 -0.067 0.000 0.296 211 G C -1.341 173.807 174.900 0.415 0.000 1.304 211 G CA -0.582 44.809 45.100 0.484 0.000 0.941 211 G HN 0.137 nan 8.290 nan 0.000 0.475 212 I N 0.737 121.517 120.570 0.350 0.000 2.436 212 I HA 0.228 4.358 4.170 -0.067 0.000 0.289 212 I C 0.055 176.357 176.117 0.308 0.000 1.010 212 I CA -1.042 60.444 61.300 0.309 0.000 1.098 212 I CB 2.306 40.440 38.000 0.223 0.000 1.266 212 I HN 0.107 nan 8.210 nan 0.000 0.434 213 V N 5.349 125.445 119.914 0.303 0.000 2.506 213 V HA -0.079 4.001 4.120 -0.067 0.000 0.296 213 V C 0.887 177.012 176.094 0.051 0.000 1.004 213 V CA 0.839 63.191 62.300 0.087 0.000 1.150 213 V CB 0.502 32.413 31.823 0.147 0.000 0.911 213 V HN 0.971 nan 8.190 nan 0.000 0.476 214 S N 5.094 120.733 115.700 -0.102 0.000 3.142 214 S HA 0.361 4.791 4.470 -0.067 0.000 0.223 214 S C 0.008 174.743 174.600 0.225 0.000 0.939 214 S CA 0.020 58.313 58.200 0.157 0.000 0.826 214 S CB 0.519 63.830 63.200 0.185 0.000 0.823 214 S HN 0.889 nan 8.310 nan 0.000 0.612 215 W N -0.211 121.040 121.300 -0.082 0.000 2.959 215 W HA 0.626 5.246 4.660 -0.067 0.000 0.358 215 W C -0.447 176.065 176.519 -0.013 0.000 1.228 215 W CA -0.475 56.819 57.345 -0.085 0.000 1.183 215 W CB 0.321 29.698 29.460 -0.139 0.000 1.467 215 W HN 0.540 nan 8.180 nan 0.000 0.578 216 G N 0.309 109.288 108.800 0.298 0.000 2.428 216 G HA2 0.480 4.400 3.960 -0.067 0.000 0.304 216 G HA3 0.480 4.400 3.960 -0.067 0.000 0.304 216 G C -1.985 173.068 174.900 0.256 0.000 1.303 216 G CA -0.835 44.361 45.100 0.160 0.000 0.825 216 G HN 0.568 nan 8.290 nan 0.000 0.484 220 c N 1.196 119.818 118.600 0.037 0.000 2.975 220 c HA 0.790 5.320 4.570 -0.067 0.000 0.234 220 c C 0.074 174.180 174.090 0.026 0.000 1.666 220 c CA -0.758 55.593 56.329 0.037 0.000 1.534 220 c CB -1.599 40.938 42.510 0.045 0.000 2.642 220 c HN 0.544 nan 8.230 nan 0.000 0.516 221 R N 0.508 120.993 120.500 -0.026 0.000 2.858 221 R HA 0.161 4.461 4.340 -0.067 0.000 0.252 221 R C -2.107 174.148 176.300 -0.075 0.000 1.063 221 R CA -0.453 55.626 56.100 -0.035 0.000 0.955 221 R CB 0.797 31.081 30.300 -0.027 0.000 1.259 221 R HN 0.216 nan 8.270 nan 0.000 0.477 222 D N 0.237 120.605 120.400 -0.054 0.000 2.414 222 D HA 0.314 4.914 4.640 -0.067 0.000 0.242 222 D C 1.406 177.645 176.300 -0.101 0.000 1.129 222 D CA 1.760 55.719 54.000 -0.069 0.000 0.885 222 D CB 0.611 41.395 40.800 -0.027 0.000 1.198 222 D HN 0.732 nan 8.370 nan 0.000 0.437 223 G N 1.220 109.923 108.800 -0.161 0.000 2.168 223 G HA2 -0.278 3.642 3.960 -0.067 0.000 0.263 223 G HA3 -0.278 3.642 3.960 -0.067 0.000 0.263 223 G C 0.319 175.043 174.900 -0.294 0.000 0.977 223 G CA 0.361 45.370 45.100 -0.151 0.000 0.659 223 G HN 0.456 nan 8.290 nan 0.000 0.533 224 K N -1.119 118.996 120.400 -0.475 0.000 2.352 224 K HA 0.761 5.041 4.320 -0.067 0.000 0.240 224 K C -1.056 175.093 176.600 -0.752 0.000 1.017 224 K CA -0.792 55.274 56.287 -0.368 0.000 0.851 224 K CB 1.847 34.300 32.500 -0.078 0.000 1.261 224 K HN 0.148 nan 8.250 nan 0.000 0.451 225 Y N -1.478 118.838 120.300 0.026 0.000 2.571 225 Y HA 0.368 4.878 4.550 -0.067 0.000 0.341 225 Y C 0.384 176.177 175.900 -0.178 0.000 1.076 225 Y CA -1.078 56.960 58.100 -0.103 0.000 1.029 225 Y CB 2.020 40.334 38.460 -0.243 0.000 1.308 225 Y HN 0.730 nan 8.280 nan 0.000 0.461 226 G N 0.898 109.660 108.800 -0.065 0.000 2.448 226 G HA2 0.546 4.466 3.960 -0.067 0.000 0.285 226 G HA3 0.546 4.466 3.960 -0.067 0.000 0.285 226 G C -1.634 172.890 174.900 -0.626 0.000 1.176 226 G CA -0.221 44.734 45.100 -0.241 0.000 0.852 226 G HN 0.324 nan 8.290 nan 0.000 0.530 227 F N -0.202 119.196 119.950 -0.920 0.000 2.508 227 F HA 0.575 5.062 4.527 -0.067 0.000 0.325 227 F C -0.572 174.536 175.800 -1.153 0.000 1.090 227 F CA -0.461 56.921 58.000 -1.030 0.000 0.945 227 F CB 2.323 40.315 39.000 -1.680 0.000 1.156 227 F HN 0.326 nan 8.300 nan 0.000 0.463 228 Y N 0.033 119.951 120.300 -0.637 0.000 2.499 228 Y HA 0.441 4.950 4.550 -0.068 0.000 0.347 228 Y C 0.185 175.855 175.900 -0.384 0.000 0.987 228 Y CA -1.241 56.505 58.100 -0.589 0.000 1.044 228 Y CB 1.873 39.581 38.460 -1.253 0.000 1.245 228 Y HN 0.432 nan 8.280 nan 0.000 0.461 229 T N 1.987 116.563 114.554 0.036 0.000 2.930 229 T HA -0.026 4.283 4.350 -0.067 0.000 0.306 229 T C -0.262 174.592 174.700 0.257 0.000 1.045 229 T CA -0.156 62.036 62.100 0.154 0.000 1.134 229 T CB 0.041 69.015 68.868 0.177 0.000 0.961 229 T HN 0.480 nan 8.240 nan 0.000 0.545 230 H N 3.574 122.794 119.070 0.250 0.000 3.008 230 H HA 0.206 4.723 4.556 -0.066 0.000 0.268 230 H C 0.984 176.465 175.328 0.256 0.000 1.323 230 H CA -0.349 55.916 56.048 0.362 0.000 1.401 230 H CB 0.105 30.046 29.762 0.298 0.000 1.556 230 H HN 0.387 nan 8.280 nan 0.000 0.502 231 V N 5.746 125.870 119.914 0.350 0.000 2.255 231 V HA -0.304 3.776 4.120 -0.067 0.000 0.247 231 V C 2.211 178.476 176.094 0.284 0.000 1.051 231 V CA 1.959 64.435 62.300 0.294 0.000 1.018 231 V CB -0.850 31.130 31.823 0.261 0.000 0.641 231 V HN 0.592 nan 8.190 nan 0.000 0.445 232 F N 1.479 121.587 119.950 0.263 0.000 2.091 232 F HA -0.204 4.282 4.527 -0.068 0.000 0.299 232 F C 2.594 178.531 175.800 0.229 0.000 1.103 232 F CA 1.758 59.893 58.000 0.224 0.000 1.228 232 F CB -0.406 38.701 39.000 0.178 0.000 0.984 232 F HN 0.008 nan 8.300 nan 0.000 0.477 233 R N 0.088 120.595 120.500 0.012 0.000 2.193 233 R HA -0.095 4.205 4.340 -0.067 0.000 0.229 233 R C 1.697 177.923 176.300 -0.123 0.000 1.110 233 R CA 1.311 57.300 56.100 -0.185 0.000 0.988 233 R CB -0.539 29.659 30.300 -0.171 0.000 0.871 233 R HN 0.384 nan 8.270 nan 0.000 0.458 234 L N -0.004 121.221 121.223 0.003 0.000 2.728 234 L HA 0.144 4.444 4.340 -0.067 0.000 0.238 234 L C 2.089 179.050 176.870 0.153 0.000 1.143 234 L CA -0.069 54.846 54.840 0.123 0.000 0.937 234 L CB 0.078 42.252 42.059 0.193 0.000 1.225 234 L HN -0.017 nan 8.230 nan 0.000 0.507 235 K N 1.349 121.739 120.400 -0.016 0.000 2.103 235 K HA -0.186 4.094 4.320 -0.067 0.000 0.207 235 K C 2.026 178.615 176.600 -0.018 0.000 1.048 235 K CA 1.195 57.472 56.287 -0.017 0.000 0.930 235 K CB 0.234 32.676 32.500 -0.097 0.000 0.716 235 K HN 0.274 nan 8.250 nan 0.000 0.444 236 K N 0.059 120.439 120.400 -0.033 0.000 2.001 236 K HA -0.234 4.045 4.320 -0.067 0.000 0.214 236 K C 2.019 178.632 176.600 0.021 0.000 1.050 236 K CA 1.705 57.985 56.287 -0.011 0.000 0.934 236 K CB -1.292 31.210 32.500 0.004 0.000 0.718 236 K HN 0.356 nan 8.250 nan 0.000 0.443 237 W N 2.425 123.685 121.300 -0.067 0.000 2.363 237 W HA -0.069 4.550 4.660 -0.068 0.000 0.296 237 W C 1.986 178.438 176.519 -0.111 0.000 1.212 237 W CA 1.293 58.585 57.345 -0.089 0.000 1.260 237 W CB -0.245 29.173 29.460 -0.070 0.000 1.131 237 W HN 0.005 nan 8.180 nan 0.000 0.530 238 I N 0.481 120.980 120.570 -0.118 0.000 2.127 238 I HA -0.304 3.826 4.170 -0.067 0.000 0.241 238 I C 1.887 177.713 176.117 -0.485 0.000 1.075 238 I CA 1.227 62.304 61.300 -0.372 0.000 1.334 238 I CB -0.921 37.035 38.000 -0.073 0.000 1.040 238 I HN -0.013 nan 8.210 nan 0.000 0.405 239 Q N 0.908 120.527 119.800 -0.302 0.000 0.000 239 Q HA 0.328 4.628 4.340 -0.067 0.000 0.000 239 Q C -0.001 175.803 176.000 -0.327 0.000 0.000 239 Q CA 0.802 56.439 55.803 -0.277 0.000 0.000 239 Q CB 0.278 28.924 28.738 -0.154 0.000 0.000 239 Q HN 0.385 nan 8.270 nan 0.000 0.000 240 K N -1.362 nan 120.400 nan 0.000 0.000 240 K HA 0.243 4.523 4.320 -0.067 0.000 0.000 240 K C -0.092 176.260 176.600 -0.414 0.000 0.000 240 K CA -0.020 56.091 56.287 -0.294 0.000 0.000 240 K CB -0.320 32.047 32.500 -0.221 0.000 0.000 240 K HN 0.525 nan 8.250 nan 0.000 0.000 241 V N 0.143 119.656 119.914 -0.669 0.000 2.307 241 V HA -0.019 4.061 4.120 -0.067 0.000 0.245 241 V C 2.065 177.733 176.094 -0.710 0.000 1.045 241 V CA 2.499 64.358 62.300 -0.735 0.000 1.024 241 V CB -0.761 30.448 31.823 -1.024 0.000 0.651 241 V HN 0.758 nan 8.190 nan 0.000 0.449 242 I N 1.541 121.591 120.570 -0.868 0.000 2.163 242 I HA -0.208 3.922 4.170 -0.067 0.000 0.243 242 I C 2.841 178.724 176.117 -0.390 0.000 1.085 242 I CA 2.348 63.107 61.300 -0.903 0.000 1.347 242 I CB -1.108 36.303 38.000 -0.982 0.000 1.044 242 I HN 0.590 nan 8.210 nan 0.000 0.408 243 D N 0.121 120.332 120.400 -0.316 0.000 2.078 243 D HA -0.220 4.379 4.640 -0.067 0.000 0.193 243 D C 2.191 178.415 176.300 -0.126 0.000 0.990 243 D CA 1.776 55.671 54.000 -0.175 0.000 0.827 243 D CB -0.921 39.786 40.800 -0.155 0.000 0.975 243 D HN 0.472 nan 8.370 nan 0.000 0.451 244 Q N -2.397 117.308 119.800 -0.158 0.000 2.515 244 Q HA 0.492 4.792 4.340 -0.067 0.000 0.214 244 Q C 1.130 177.095 176.000 -0.058 0.000 0.971 244 Q CA 1.462 57.209 55.803 -0.095 0.000 0.952 244 Q CB -1.196 27.483 28.738 -0.097 0.000 0.999 244 Q HN 1.787 nan 8.270 nan 0.000 0.524 245 F N -3.910 116.006 119.950 -0.057 0.000 3.301 245 F HA 0.542 5.029 4.527 -0.067 0.000 0.381 245 F C 0.646 176.548 175.800 0.170 0.000 1.186 245 F CA 0.359 58.386 58.000 0.045 0.000 0.840 245 F CB 0.105 39.120 39.000 0.025 0.000 1.710 245 F HN 0.869 nan 8.300 nan 0.000 0.489 246 G N 0.000 108.903 108.800 0.172 0.000 5.446 246 G HA2 0.000 3.920 3.960 -0.067 0.000 0.244 246 G HA3 0.000 3.920 3.960 -0.067 0.000 0.244 246 G CA 0.000 45.332 45.100 0.387 0.000 0.502 246 G HN 0.000 nan 8.290 nan 0.000 0.925