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 1yeh_1_H DATA FIRST_RESID 1 DATA SEQUENCE EMQLQQSGAE LLRPGTSVKL ScKTSGYIFT SYWIHWVKQR SGQGLEWIAR DATA SEQUENCE IPGTGSTYYN EKFKGKATLT ADKSSSTAYM QLKSEDSAVY FcTRWGFIPM DATA SEQUENCE DYWGQGTLVT VSSAKTTAPS VYPLAPVCGD TTGSSVTLGc LVKGYFPEPV DATA SEQUENCE TLXTWXXXXN SGSLSSGXVH TFPAVLQSXX DLYTLSSSVT VTSSXTWPXS DATA SEQUENCE QSITXcNVAH PASSTKVDKK IEP 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.527 176.600 -0.121 0.000 1.382 1 E CA 0.000 56.367 56.400 -0.055 0.000 0.976 1 E CB 0.000 29.689 29.700 -0.018 0.000 0.812 2 M N 2.969 122.393 119.600 -0.292 0.000 2.162 2 M HA 0.277 4.757 4.480 -0.000 0.000 0.356 2 M C -0.984 175.090 176.300 -0.376 0.000 1.303 2 M CA 0.469 55.499 55.300 -0.449 0.000 1.116 2 M CB 0.092 32.030 32.600 -1.103 0.000 1.632 2 M HN 0.626 nan 8.290 nan 0.000 0.469 3 Q N 4.405 124.121 119.800 -0.140 0.000 2.331 3 Q HA 0.572 4.912 4.340 -0.000 0.000 0.272 3 Q C -1.711 174.301 176.000 0.020 0.000 1.062 3 Q CA -0.879 54.900 55.803 -0.040 0.000 0.806 3 Q CB 2.811 31.539 28.738 -0.018 0.000 1.312 3 Q HN 0.600 nan 8.270 nan 0.000 0.431 4 L N 2.618 123.876 121.223 0.059 0.000 2.319 4 L HA 0.370 4.710 4.340 -0.000 0.000 0.281 4 L C -0.912 175.991 176.870 0.056 0.000 1.005 4 L CA -0.184 54.693 54.840 0.063 0.000 0.828 4 L CB 1.714 43.823 42.059 0.083 0.000 1.227 4 L HN 0.520 nan 8.230 nan 0.000 0.415 5 Q N 2.850 122.665 119.800 0.025 0.000 2.333 5 Q HA 0.576 4.916 4.340 -0.000 0.000 0.265 5 Q C -0.931 175.087 176.000 0.031 0.000 0.989 5 Q CA -0.369 55.452 55.803 0.029 0.000 0.842 5 Q CB 2.181 30.925 28.738 0.010 0.000 1.262 5 Q HN 0.464 nan 8.270 nan 0.000 0.451 6 Q N 0.562 120.395 119.800 0.055 0.000 2.215 6 Q HA 0.551 4.890 4.340 -0.000 0.000 0.256 6 Q C -0.326 175.715 176.000 0.070 0.000 0.972 6 Q CA -0.763 55.086 55.803 0.077 0.000 0.889 6 Q CB 1.653 30.452 28.738 0.102 0.000 1.281 6 Q HN 0.743 nan 8.270 nan 0.000 0.456 7 S N -0.225 115.528 115.700 0.089 0.000 2.608 7 S HA 0.405 4.875 4.470 -0.000 0.000 0.261 7 S C 0.481 175.114 174.600 0.055 0.000 1.314 7 S CA -0.651 57.590 58.200 0.069 0.000 0.992 7 S CB 0.485 63.734 63.200 0.083 0.000 0.935 7 S HN 0.714 nan 8.310 nan 0.000 0.564 8 G N -0.385 108.435 108.800 0.034 0.000 2.651 8 G HA2 0.504 4.464 3.960 -0.000 0.000 0.260 8 G HA3 0.504 4.464 3.960 -0.000 0.000 0.260 8 G C 0.196 175.106 174.900 0.017 0.000 1.216 8 G CA -0.512 44.599 45.100 0.017 0.000 0.913 8 G HN 1.146 nan 8.290 nan 0.000 0.535 9 A N -0.259 122.561 122.820 0.001 0.000 2.520 9 A HA 0.441 4.761 4.320 -0.000 0.000 0.235 9 A C 0.375 177.959 177.584 -0.000 0.000 1.065 9 A CA 0.369 52.405 52.037 -0.001 0.000 0.764 9 A CB 0.177 19.162 19.000 -0.026 0.000 1.002 9 A HN 0.576 nan 8.150 nan 0.000 0.502 10 E N 0.689 120.897 120.200 0.014 0.000 2.293 10 E HA 0.391 4.741 4.350 -0.000 0.000 0.270 10 E C -1.486 175.127 176.600 0.022 0.000 0.879 10 E CA -0.617 55.792 56.400 0.016 0.000 0.756 10 E CB 2.234 31.949 29.700 0.025 0.000 1.208 10 E HN 0.570 nan 8.360 nan 0.000 0.428 11 L N 4.423 125.660 121.223 0.024 0.000 2.294 11 L HA 0.350 4.690 4.340 -0.000 0.000 0.283 11 L C -1.493 175.416 176.870 0.066 0.000 1.015 11 L CA -0.689 54.182 54.840 0.052 0.000 0.831 11 L CB 0.496 42.587 42.059 0.055 0.000 1.217 11 L HN 0.265 nan 8.230 nan 0.000 0.420 12 L N 4.694 125.963 121.223 0.076 0.000 2.342 12 L HA 0.615 4.955 4.340 -0.000 0.000 0.271 12 L C 0.094 177.009 176.870 0.075 0.000 1.008 12 L CA -0.736 54.141 54.840 0.062 0.000 0.818 12 L CB 1.660 43.748 42.059 0.047 0.000 1.296 12 L HN 0.553 nan 8.230 nan 0.000 0.427 13 R N 1.558 122.092 120.500 0.056 0.000 2.457 13 R HA 0.444 4.783 4.340 -0.000 0.000 0.284 13 R C -2.290 174.035 176.300 0.041 0.000 1.024 13 R CA -2.423 53.708 56.100 0.052 0.000 1.025 13 R CB 0.176 30.499 30.300 0.040 0.000 1.063 13 R HN 0.269 nan 8.270 nan 0.000 0.493 14 P HA 0.009 nan 4.420 nan 0.000 0.264 14 P C 0.714 178.026 177.300 0.020 0.000 1.183 14 P CA 1.093 64.211 63.100 0.031 0.000 0.763 14 P CB 0.461 32.176 31.700 0.026 0.000 0.807 15 G N 1.406 110.215 108.800 0.016 0.000 2.253 15 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.251 15 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.251 15 G C 0.571 175.473 174.900 0.003 0.000 0.998 15 G CA 0.546 45.650 45.100 0.007 0.000 0.621 15 G HN 0.790 nan 8.290 nan 0.000 0.524 16 T N -1.940 112.617 114.554 0.006 0.000 2.865 16 T HA 0.707 5.056 4.350 -0.000 0.000 0.302 16 T C 0.408 175.103 174.700 -0.008 0.000 1.078 16 T CA 0.667 62.767 62.100 -0.000 0.000 0.942 16 T CB 1.829 70.699 68.868 0.004 0.000 1.387 16 T HN 1.308 nan 8.240 nan 0.000 0.557 17 S N -1.069 114.621 115.700 -0.017 0.000 2.599 17 S HA 0.718 5.188 4.470 -0.000 0.000 0.287 17 S C -1.211 173.367 174.600 -0.038 0.000 1.105 17 S CA -0.600 57.581 58.200 -0.032 0.000 0.899 17 S CB 1.175 64.351 63.200 -0.040 0.000 1.100 17 S HN 1.160 nan 8.310 nan 0.000 0.482 18 V N 1.094 120.972 119.914 -0.060 0.000 3.007 18 V HA 0.703 4.823 4.120 -0.000 0.000 0.311 18 V C -0.927 175.112 176.094 -0.091 0.000 1.120 18 V CA -1.055 61.207 62.300 -0.063 0.000 0.980 18 V CB 1.687 33.471 31.823 -0.065 0.000 1.033 18 V HN 0.931 nan 8.190 nan 0.000 0.429 19 K N 2.773 123.134 120.400 -0.065 0.000 2.483 19 K HA 0.690 5.010 4.320 -0.000 0.000 0.256 19 K C -1.352 175.248 176.600 0.001 0.000 0.961 19 K CA -0.609 55.643 56.287 -0.058 0.000 0.873 19 K CB 1.328 33.792 32.500 -0.059 0.000 1.107 19 K HN 0.794 nan 8.250 nan 0.000 0.432 20 L N 3.110 124.308 121.223 -0.042 0.000 2.334 20 L HA 0.412 4.751 4.340 -0.000 0.000 0.277 20 L C 0.105 177.090 176.870 0.191 0.000 1.075 20 L CA -0.684 54.178 54.840 0.037 0.000 0.804 20 L CB 1.654 43.676 42.059 -0.062 0.000 1.174 20 L HN 0.721 nan 8.230 nan 0.000 0.438 21 S N 0.581 116.424 115.700 0.238 0.000 2.532 21 S HA 0.526 4.996 4.470 -0.000 0.000 0.301 21 S C -0.714 173.995 174.600 0.180 0.000 1.083 21 S CA -0.832 57.462 58.200 0.156 0.000 1.025 21 S CB 1.924 65.172 63.200 0.081 0.000 1.056 21 S HN 0.706 nan 8.310 nan 0.000 0.494 22 c N 3.554 122.201 118.600 0.078 0.000 2.801 22 c HA 0.534 5.104 4.570 -0.000 0.000 0.296 22 c C -0.239 173.807 174.090 -0.074 0.000 1.054 22 c CA -0.630 55.721 56.329 0.035 0.000 1.442 22 c CB -0.810 41.699 42.510 -0.002 0.000 1.860 22 c HN 1.045 nan 8.230 nan 0.000 0.459 23 K N 4.050 124.393 120.400 -0.094 0.000 2.312 23 K HA 0.448 4.768 4.320 -0.000 0.000 0.287 23 K C 0.539 177.068 176.600 -0.118 0.000 1.062 23 K CA 0.306 56.501 56.287 -0.154 0.000 0.934 23 K CB 0.836 33.265 32.500 -0.118 0.000 1.027 23 K HN 0.837 nan 8.250 nan 0.000 0.478 24 T N 0.183 114.622 114.554 -0.192 0.000 2.948 24 T HA 0.650 5.000 4.350 -0.000 0.000 0.285 24 T C -0.434 174.164 174.700 -0.170 0.000 1.019 24 T CA -0.633 61.406 62.100 -0.101 0.000 1.013 24 T CB 1.496 70.373 68.868 0.015 0.000 1.117 24 T HN 0.629 nan 8.240 nan 0.000 0.533 25 S N -1.297 114.345 115.700 -0.097 0.000 2.578 25 S HA 0.637 5.107 4.470 -0.000 0.000 0.272 25 S C 0.595 175.169 174.600 -0.044 0.000 1.145 25 S CA -0.190 57.939 58.200 -0.117 0.000 0.835 25 S CB 0.805 63.951 63.200 -0.089 0.000 1.104 25 S HN 2.429 nan 8.310 nan 0.000 0.458 26 G N 0.038 108.806 108.800 -0.054 0.000 2.176 26 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.253 26 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.253 26 G C -0.267 174.684 174.900 0.086 0.000 0.979 26 G CA 1.088 46.184 45.100 -0.006 0.000 0.641 26 G HN 2.233 nan 8.290 nan 0.000 0.530 27 Y N -2.081 118.187 120.300 -0.054 0.000 2.689 27 Y HA 0.720 5.270 4.550 -0.000 0.000 0.333 27 Y C -0.349 175.605 175.900 0.089 0.000 1.208 27 Y CA -2.328 55.769 58.100 -0.006 0.000 1.055 27 Y CB 0.628 39.032 38.460 -0.092 0.000 1.304 27 Y HN 0.100 nan 8.280 nan 0.000 0.455 28 I N 3.932 124.616 120.570 0.189 0.000 2.357 28 I HA 0.022 4.192 4.170 -0.000 0.000 0.300 28 I C 0.861 177.027 176.117 0.081 0.000 1.159 28 I CA 0.175 61.538 61.300 0.105 0.000 1.339 28 I CB -0.115 37.987 38.000 0.170 0.000 1.458 28 I HN 0.741 nan 8.210 nan 0.000 0.577 29 F N 5.234 124.947 119.950 -0.394 0.000 2.085 29 F HA -0.370 4.156 4.527 -0.000 0.000 0.299 29 F C 2.613 178.412 175.800 -0.001 0.000 1.096 29 F CA 2.543 60.344 58.000 -0.332 0.000 1.227 29 F CB -0.455 38.380 39.000 -0.275 0.000 0.983 29 F HN 0.568 nan 8.300 nan 0.000 0.482 30 T N -3.375 111.121 114.554 -0.096 0.000 3.051 30 T HA -0.056 4.294 4.350 -0.000 0.000 0.269 30 T C 1.698 176.289 174.700 -0.181 0.000 1.127 30 T CA 1.128 63.104 62.100 -0.206 0.000 1.107 30 T CB -0.579 68.234 68.868 -0.093 0.000 0.898 30 T HN 0.239 nan 8.240 nan 0.000 0.517 31 S N 0.207 115.862 115.700 -0.075 0.000 2.577 31 S HA 0.353 4.823 4.470 -0.000 0.000 0.219 31 S C -0.746 173.593 174.600 -0.436 0.000 0.962 31 S CA -0.623 57.430 58.200 -0.245 0.000 0.921 31 S CB -0.222 62.808 63.200 -0.283 0.000 0.789 31 S HN 0.616 nan 8.310 nan 0.000 0.497 32 Y N -1.027 119.269 120.300 -0.005 0.000 2.534 32 Y HA 0.435 4.985 4.550 -0.000 0.000 0.345 32 Y C -0.817 175.103 175.900 0.034 0.000 1.031 32 Y CA -1.725 56.420 58.100 0.075 0.000 1.022 32 Y CB 0.837 39.384 38.460 0.144 0.000 1.292 32 Y HN 0.125 nan 8.280 nan 0.000 0.459 33 W N 3.467 124.928 121.300 0.269 0.000 2.218 33 W HA 0.551 5.211 4.660 -0.000 0.000 0.326 33 W C -0.511 176.191 176.519 0.305 0.000 1.276 33 W CA -0.059 57.423 57.345 0.228 0.000 1.210 33 W CB 0.466 30.085 29.460 0.265 0.000 1.143 33 W HN 0.176 nan 8.180 nan 0.000 0.563 34 I N 3.685 124.525 120.570 0.450 0.000 2.378 34 I HA 0.225 4.395 4.170 -0.000 0.000 0.291 34 I C 0.077 176.405 176.117 0.351 0.000 0.992 34 I CA -0.831 60.664 61.300 0.326 0.000 1.154 34 I CB 1.027 39.143 38.000 0.193 0.000 1.315 34 I HN 0.382 nan 8.210 nan 0.000 0.448 35 H N 4.132 123.232 119.070 0.049 0.000 2.616 35 H HA 0.337 4.893 4.556 -0.000 0.000 0.353 35 H C -1.496 173.733 175.328 -0.165 0.000 1.170 35 H CA -0.695 55.398 56.048 0.075 0.000 1.212 35 H CB 2.183 32.028 29.762 0.138 0.000 1.653 35 H HN 0.459 nan 8.280 nan 0.000 0.537 36 W N 1.248 122.533 121.300 -0.024 0.000 2.656 36 W HA 0.461 5.121 4.660 -0.000 0.000 0.327 36 W C -0.936 175.530 176.519 -0.088 0.000 1.041 36 W CA -0.396 56.929 57.345 -0.033 0.000 1.229 36 W CB 1.645 31.054 29.460 -0.086 0.000 1.397 36 W HN 0.170 nan 8.180 nan 0.000 0.479 37 V N 3.001 123.094 119.914 0.299 0.000 2.823 37 V HA 0.520 4.639 4.120 -0.000 0.000 0.312 37 V C -0.498 175.796 176.094 0.335 0.000 1.072 37 V CA -1.540 60.929 62.300 0.281 0.000 0.937 37 V CB 1.956 34.013 31.823 0.390 0.000 1.013 37 V HN 0.411 nan 8.190 nan 0.000 0.430 38 K N 2.728 123.239 120.400 0.184 0.000 2.259 38 K HA 0.669 4.989 4.320 -0.000 0.000 0.252 38 K C -1.102 175.537 176.600 0.065 0.000 0.936 38 K CA -0.614 55.672 56.287 -0.001 0.000 0.810 38 K CB 2.041 34.511 32.500 -0.050 0.000 1.143 38 K HN 0.780 nan 8.250 nan 0.000 0.427 39 Q N 3.856 123.643 119.800 -0.022 0.000 2.290 39 Q HA 0.324 4.663 4.340 -0.000 0.000 0.269 39 Q C -1.440 174.550 176.000 -0.016 0.000 1.016 39 Q CA -0.710 55.134 55.803 0.069 0.000 0.754 39 Q CB 1.583 30.466 28.738 0.241 0.000 1.247 39 Q HN 0.561 nan 8.270 nan 0.000 0.451 40 R N 1.113 121.624 120.500 0.018 0.000 2.668 40 R HA 0.343 4.683 4.340 -0.000 0.000 0.279 40 R C -0.200 176.122 176.300 0.036 0.000 0.976 40 R CA -0.015 56.094 56.100 0.015 0.000 0.978 40 R CB 1.599 31.919 30.300 0.032 0.000 1.133 40 R HN 0.953 nan 8.270 nan 0.000 0.484 41 S N 0.577 116.299 115.700 0.037 0.000 3.248 41 S HA -0.246 4.224 4.470 -0.000 0.000 0.277 41 S C 0.767 175.393 174.600 0.044 0.000 0.759 41 S CA 0.347 58.573 58.200 0.044 0.000 1.341 41 S CB -1.945 61.282 63.200 0.045 0.000 0.850 41 S HN 1.227 nan 8.310 nan 0.000 0.425 42 G N 1.971 110.799 108.800 0.046 0.000 2.509 42 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.256 42 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.256 42 G C -0.172 174.756 174.900 0.047 0.000 1.152 42 G CA 0.055 45.183 45.100 0.046 0.000 0.951 42 G HN 1.699 nan 8.290 nan 0.000 0.559 43 Q N 0.965 120.787 119.800 0.036 0.000 2.337 43 Q HA 0.487 4.827 4.340 -0.000 0.000 0.255 43 Q C 0.375 176.399 176.000 0.040 0.000 1.205 43 Q CA 0.202 56.023 55.803 0.031 0.000 0.902 43 Q CB 0.315 29.064 28.738 0.019 0.000 1.433 43 Q HN 2.102 nan 8.270 nan 0.000 0.471 44 G N 4.093 112.925 108.800 0.052 0.000 3.714 44 G HA2 0.244 4.204 3.960 -0.000 0.000 0.259 44 G HA3 0.244 4.204 3.960 -0.000 0.000 0.259 44 G C -0.819 174.132 174.900 0.085 0.000 3.894 44 G CA -0.768 44.370 45.100 0.063 0.000 0.498 44 G HN 0.512 nan 8.290 nan 0.000 0.258 45 L N 0.858 122.137 121.223 0.092 0.000 2.334 45 L HA 0.670 5.010 4.340 -0.000 0.000 0.277 45 L C 0.260 177.221 176.870 0.152 0.000 1.075 45 L CA -0.501 54.415 54.840 0.126 0.000 0.804 45 L CB 1.562 43.691 42.059 0.116 0.000 1.174 45 L HN 0.314 nan 8.230 nan 0.000 0.438 46 E N 1.417 121.728 120.200 0.185 0.000 2.292 46 E HA 0.158 4.508 4.350 -0.000 0.000 0.272 46 E C -1.757 174.980 176.600 0.229 0.000 0.881 46 E CA -0.749 55.791 56.400 0.234 0.000 0.754 46 E CB 2.544 32.424 29.700 0.301 0.000 1.201 46 E HN 0.434 nan 8.360 nan 0.000 0.425 47 W N 4.805 126.152 121.300 0.079 0.000 2.322 47 W HA 0.308 4.968 4.660 -0.000 0.000 0.307 47 W C -0.169 176.342 176.519 -0.014 0.000 1.220 47 W CA -0.117 57.243 57.345 0.024 0.000 1.210 47 W CB 0.402 29.855 29.460 -0.011 0.000 1.223 47 W HN 0.628 nan 8.180 nan 0.000 0.511 48 I N 4.194 124.257 120.570 -0.845 0.000 2.522 48 I HA 0.348 4.518 4.170 -0.000 0.000 0.240 48 I C 1.078 176.499 176.117 -1.160 0.000 1.078 48 I CA 0.628 61.320 61.300 -1.013 0.000 1.422 48 I CB -0.394 37.111 38.000 -0.826 0.000 1.188 48 I HN 0.494 nan 8.210 nan 0.000 0.442 49 A N 0.446 122.490 122.820 -1.294 0.000 2.540 49 A HA 0.736 5.056 4.320 -0.000 0.000 0.291 49 A C -1.362 175.922 177.584 -0.500 0.000 1.083 49 A CA -0.713 50.688 52.037 -1.059 0.000 0.650 49 A CB 1.179 19.725 19.000 -0.758 0.000 1.292 49 A HN 0.277 nan 8.150 nan 0.000 0.435 50 R N 0.286 120.688 120.500 -0.163 0.000 2.698 50 R HA 0.882 5.222 4.340 -0.000 0.000 0.275 50 R C -0.877 175.617 176.300 0.322 0.000 1.001 50 R CA -0.582 55.563 56.100 0.074 0.000 0.896 50 R CB 1.700 31.868 30.300 -0.220 0.000 1.218 50 R HN 0.969 nan 8.270 nan 0.000 0.462 51 I N 0.750 121.548 120.570 0.381 0.000 4.092 51 I HA 0.585 4.755 4.170 -0.000 0.000 0.245 51 I C -2.372 173.683 176.117 -0.103 0.000 1.044 51 I CA -2.110 59.312 61.300 0.202 0.000 1.433 51 I CB 2.857 40.924 38.000 0.111 0.000 1.312 51 I HN 0.530 nan 8.210 nan 0.000 0.417 52 P HA 0.248 nan 4.420 nan 0.000 0.491 52 P C 0.712 177.839 177.300 -0.288 0.000 1.114 52 P CA 0.401 63.258 63.100 -0.404 0.000 2.071 52 P CB 1.006 32.150 31.700 -0.928 0.000 1.292 53 G N 0.581 109.194 108.800 -0.312 0.000 2.418 53 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.217 53 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.217 53 G C 1.311 176.122 174.900 -0.148 0.000 1.158 53 G CA 2.175 47.153 45.100 -0.204 0.000 0.771 53 G HN 0.396 nan 8.290 nan 0.000 0.545 54 T N -4.495 109.954 114.554 -0.176 0.000 2.969 54 T HA 0.417 4.767 4.350 -0.000 0.000 0.250 54 T C 1.831 176.484 174.700 -0.079 0.000 1.021 54 T CA 0.922 62.958 62.100 -0.107 0.000 1.003 54 T CB 0.543 69.353 68.868 -0.096 0.000 1.040 54 T HN 1.421 nan 8.240 nan 0.000 0.492 55 G N 1.303 110.038 108.800 -0.108 0.000 2.175 55 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.244 55 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.244 55 G C 0.199 175.082 174.900 -0.029 0.000 0.982 55 G CA 0.265 45.335 45.100 -0.050 0.000 0.641 55 G HN 0.971 nan 8.290 nan 0.000 0.527 56 S N 1.066 116.735 115.700 -0.052 0.000 2.537 56 S HA 0.559 5.029 4.470 -0.000 0.000 0.286 56 S C 0.686 175.379 174.600 0.156 0.000 1.299 56 S CA 1.335 59.568 58.200 0.055 0.000 1.067 56 S CB 0.453 63.732 63.200 0.132 0.000 0.864 56 S HN 1.584 nan 8.310 nan 0.000 0.494 57 T N 2.692 117.331 114.554 0.143 0.000 2.906 57 T HA 0.668 5.017 4.350 -0.000 0.000 0.295 57 T C -1.553 173.119 174.700 -0.047 0.000 1.061 57 T CA -0.684 61.502 62.100 0.142 0.000 1.000 57 T CB 1.026 69.854 68.868 -0.066 0.000 1.103 57 T HN 0.512 nan 8.240 nan 0.000 0.486 58 Y N 0.261 120.539 120.300 -0.036 0.000 2.386 58 Y HA 0.618 5.168 4.550 -0.000 0.000 0.334 58 Y C -1.024 174.800 175.900 -0.126 0.000 1.002 58 Y CA -1.163 56.966 58.100 0.048 0.000 1.068 58 Y CB 1.754 40.290 38.460 0.127 0.000 1.203 58 Y HN 0.705 nan 8.280 nan 0.000 0.443 59 Y N 0.996 121.413 120.300 0.195 0.000 2.549 59 Y HA 0.342 4.892 4.550 -0.000 0.000 0.339 59 Y C 0.198 176.221 175.900 0.206 0.000 1.053 59 Y CA -1.305 56.849 58.100 0.090 0.000 1.105 59 Y CB 1.270 39.763 38.460 0.056 0.000 1.258 59 Y HN 0.526 nan 8.280 nan 0.000 0.478 60 N N 1.646 120.551 118.700 0.342 0.000 2.458 60 N HA -0.017 4.723 4.740 -0.000 0.000 0.270 60 N C 0.883 176.607 175.510 0.356 0.000 1.102 60 N CA 0.150 53.463 53.050 0.439 0.000 0.967 60 N CB 1.242 40.028 38.487 0.499 0.000 1.078 60 N HN 0.799 nan 8.380 nan 0.000 0.471 61 E N 3.668 124.019 120.200 0.253 0.000 2.136 61 E HA -0.242 4.108 4.350 -0.000 0.000 0.202 61 E C 0.967 177.611 176.600 0.074 0.000 1.019 61 E CA 1.808 58.294 56.400 0.144 0.000 0.819 61 E CB 0.094 29.855 29.700 0.102 0.000 0.739 61 E HN 0.652 nan 8.360 nan 0.000 0.458 62 K N -1.190 119.236 120.400 0.042 0.000 2.218 62 K HA -0.166 4.154 4.320 -0.000 0.000 0.205 62 K C 1.303 177.660 176.600 -0.406 0.000 1.046 62 K CA 1.339 57.501 56.287 -0.210 0.000 0.933 62 K CB -0.189 32.101 32.500 -0.349 0.000 0.728 62 K HN 0.253 nan 8.250 nan 0.000 0.454 63 F N 0.816 120.796 119.950 0.049 0.000 2.678 63 F HA 0.154 4.681 4.527 0.000 0.000 0.305 63 F C 0.273 176.040 175.800 -0.056 0.000 1.090 63 F CA -0.382 57.632 58.000 0.022 0.000 1.272 63 F CB 0.276 39.309 39.000 0.055 0.000 1.060 63 F HN -0.337 nan 8.300 nan 0.000 0.576 64 K N 0.733 121.154 120.400 0.034 0.000 2.447 64 K HA 0.276 4.596 4.320 -0.000 0.000 0.281 64 K C 1.207 177.727 176.600 -0.133 0.000 1.031 64 K CA 0.995 57.190 56.287 -0.152 0.000 1.019 64 K CB 0.179 32.618 32.500 -0.101 0.000 0.918 64 K HN 0.385 nan 8.250 nan 0.000 0.476 65 G N 2.821 111.506 108.800 -0.192 0.000 2.268 65 G HA2 -0.350 3.609 3.960 -0.000 0.000 0.240 65 G HA3 -0.350 3.609 3.960 -0.000 0.000 0.240 65 G C 1.000 175.852 174.900 -0.079 0.000 1.010 65 G CA 0.683 45.709 45.100 -0.123 0.000 0.618 65 G HN 0.605 nan 8.290 nan 0.000 0.516 66 K N 0.849 121.228 120.400 -0.035 0.000 2.141 66 K HA 0.680 5.000 4.320 -0.000 0.000 0.202 66 K C 1.298 177.906 176.600 0.013 0.000 1.045 66 K CA 1.513 57.815 56.287 0.025 0.000 0.971 66 K CB 0.038 32.611 32.500 0.123 0.000 0.795 66 K HN 0.940 nan 8.250 nan 0.000 0.459 67 A N 0.149 122.988 122.820 0.032 0.000 2.337 67 A HA 0.589 4.909 4.320 -0.000 0.000 0.329 67 A C -1.053 176.530 177.584 -0.001 0.000 1.146 67 A CA -0.556 51.477 52.037 -0.006 0.000 0.800 67 A CB 1.584 20.594 19.000 0.017 0.000 1.220 67 A HN 0.186 nan 8.150 nan 0.000 0.472 68 T N 2.950 117.499 114.554 -0.008 0.000 2.881 68 T HA 0.497 4.846 4.350 -0.000 0.000 0.291 68 T C -0.610 174.121 174.700 0.052 0.000 0.990 68 T CA -0.189 61.947 62.100 0.061 0.000 0.976 68 T CB 0.444 69.299 68.868 -0.021 0.000 0.970 68 T HN 0.474 nan 8.240 nan 0.000 0.438 69 L N 4.106 125.422 121.223 0.155 0.000 2.309 69 L HA 0.721 5.060 4.340 -0.000 0.000 0.282 69 L C 0.793 177.724 176.870 0.102 0.000 1.036 69 L CA -0.736 54.126 54.840 0.037 0.000 0.806 69 L CB 1.444 43.493 42.059 -0.016 0.000 1.220 69 L HN 0.731 nan 8.230 nan 0.000 0.429 70 T N -0.423 114.218 114.554 0.145 0.000 2.838 70 T HA 0.895 5.245 4.350 -0.000 0.000 0.292 70 T C -0.807 174.069 174.700 0.293 0.000 1.113 70 T CA -0.900 61.311 62.100 0.185 0.000 1.008 70 T CB 2.466 71.426 68.868 0.153 0.000 1.259 70 T HN 0.744 nan 8.240 nan 0.000 0.520 71 A N 0.739 123.737 122.820 0.296 0.000 2.513 71 A HA 0.630 4.950 4.320 -0.000 0.000 0.296 71 A C -1.724 176.080 177.584 0.366 0.000 1.052 71 A CA -0.723 51.539 52.037 0.375 0.000 0.714 71 A CB 1.687 20.857 19.000 0.284 0.000 1.279 71 A HN 0.853 nan 8.150 nan 0.000 0.397 72 D N 1.940 122.573 120.400 0.388 0.000 2.443 72 D HA 0.353 4.993 4.640 -0.000 0.000 0.221 72 D C 0.905 177.342 176.300 0.227 0.000 1.097 72 D CA -0.164 54.002 54.000 0.275 0.000 0.865 72 D CB 0.926 41.894 40.800 0.280 0.000 1.034 72 D HN 0.454 nan 8.370 nan 0.000 0.511 73 K N 1.070 121.631 120.400 0.268 0.000 2.097 73 K HA -0.118 4.202 4.320 -0.000 0.000 0.206 73 K C 1.837 178.493 176.600 0.094 0.000 1.049 73 K CA 1.312 57.763 56.287 0.273 0.000 0.933 73 K CB 0.034 32.651 32.500 0.194 0.000 0.717 73 K HN 0.440 nan 8.250 nan 0.000 0.442 74 S N 0.598 116.331 115.700 0.056 0.000 2.442 74 S HA -0.110 4.359 4.470 -0.000 0.000 0.236 74 S C 1.861 176.439 174.600 -0.037 0.000 1.007 74 S CA 1.396 59.603 58.200 0.012 0.000 0.965 74 S CB -0.153 63.058 63.200 0.020 0.000 0.773 74 S HN 0.302 nan 8.310 nan 0.000 0.504 75 S N -0.616 115.040 115.700 -0.073 0.000 2.603 75 S HA 0.375 4.845 4.470 -0.000 0.000 0.232 75 S C 0.520 174.919 174.600 -0.335 0.000 1.016 75 S CA 0.159 58.275 58.200 -0.140 0.000 0.976 75 S CB -0.075 63.084 63.200 -0.068 0.000 0.921 75 S HN 0.336 nan 8.310 nan 0.000 0.516 76 S N 0.968 116.331 115.700 -0.563 0.000 3.641 76 S HA -0.124 4.346 4.470 -0.000 0.000 0.346 76 S C -0.075 173.657 174.600 -1.446 0.000 1.074 76 S CA 1.019 58.347 58.200 -1.453 0.000 1.026 76 S CB -2.251 60.407 63.200 -0.902 0.000 0.908 76 S HN 0.777 nan 8.310 nan 0.000 0.479 77 T N 1.638 115.693 114.554 -0.831 0.000 2.792 77 T HA 0.698 5.048 4.350 -0.000 0.000 0.280 77 T C 0.127 174.645 174.700 -0.302 0.000 0.990 77 T CA 0.127 61.910 62.100 -0.528 0.000 0.960 77 T CB 1.763 70.337 68.868 -0.490 0.000 0.939 77 T HN 0.538 nan 8.240 nan 0.000 0.439 78 A N 3.260 126.027 122.820 -0.089 0.000 2.312 78 A HA 0.825 5.145 4.320 -0.000 0.000 0.326 78 A C -1.367 176.225 177.584 0.013 0.000 1.172 78 A CA -0.559 51.598 52.037 0.199 0.000 0.821 78 A CB 0.492 19.762 19.000 0.449 0.000 1.166 78 A HN 0.810 nan 8.150 nan 0.000 0.493 79 Y N 0.017 120.489 120.300 0.286 0.000 2.570 79 Y HA 0.695 5.244 4.550 -0.000 0.000 0.345 79 Y C -0.003 175.788 175.900 -0.181 0.000 1.014 79 Y CA -0.747 57.412 58.100 0.099 0.000 1.063 79 Y CB 2.391 40.868 38.460 0.030 0.000 1.272 79 Y HN 0.693 nan 8.280 nan 0.000 0.477 80 M N 2.931 122.341 119.600 -0.317 0.000 2.183 80 M HA 0.374 4.854 4.480 -0.000 0.000 0.277 80 M C -1.710 174.357 176.300 -0.389 0.000 0.995 80 M CA -0.439 54.480 55.300 -0.635 0.000 0.969 80 M CB 1.791 33.487 32.600 -1.508 0.000 1.659 80 M HN 0.876 nan 8.290 nan 0.000 0.462 81 Q N 4.362 124.015 119.800 -0.245 0.000 2.215 81 Q HA 0.907 5.247 4.340 -0.000 0.000 0.256 81 Q C -1.949 173.941 176.000 -0.184 0.000 0.972 81 Q CA -0.636 55.057 55.803 -0.183 0.000 0.889 81 Q CB 1.844 30.511 28.738 -0.119 0.000 1.281 81 Q HN 0.856 nan 8.270 nan 0.000 0.456 82 L N 1.583 122.814 121.223 0.013 0.000 2.643 82 L HA 0.506 4.846 4.340 -0.000 0.000 0.256 82 L C -1.232 175.661 176.870 0.038 0.000 0.931 82 L CA -0.855 54.005 54.840 0.033 0.000 0.895 82 L CB 2.162 44.244 42.059 0.039 0.000 1.430 82 L HN 0.745 nan 8.230 nan 0.000 0.419 83 K N -0.098 120.332 120.400 0.050 0.000 2.283 83 K HA 0.585 4.905 4.320 -0.000 0.000 0.257 83 K C 0.449 177.086 176.600 0.062 0.000 1.066 83 K CA -0.813 55.502 56.287 0.046 0.000 0.891 83 K CB 1.482 34.001 32.500 0.031 0.000 1.438 83 K HN 0.412 nan 8.250 nan 0.000 0.464 84 S N 1.300 117.032 115.700 0.053 0.000 2.378 84 S HA -0.244 4.226 4.470 -0.000 0.000 0.229 84 S C 1.532 176.176 174.600 0.073 0.000 1.052 84 S CA 2.235 60.471 58.200 0.060 0.000 1.084 84 S CB -0.478 62.749 63.200 0.044 0.000 0.950 84 S HN 0.609 nan 8.310 nan 0.000 0.440 85 E N 1.329 121.570 120.200 0.068 0.000 2.331 85 E HA -0.089 4.261 4.350 -0.000 0.000 0.199 85 E C 1.270 177.946 176.600 0.126 0.000 1.008 85 E CA 0.936 57.384 56.400 0.081 0.000 0.843 85 E CB -0.302 29.436 29.700 0.062 0.000 0.761 85 E HN 0.476 nan 8.360 nan 0.000 0.507 86 D N 0.026 120.514 120.400 0.146 0.000 2.347 86 D HA 0.010 4.650 4.640 -0.000 0.000 0.215 86 D C -0.107 176.341 176.300 0.247 0.000 0.976 86 D CA 0.369 54.506 54.000 0.228 0.000 0.884 86 D CB 0.058 40.971 40.800 0.188 0.000 0.915 86 D HN -0.030 nan 8.370 nan 0.000 0.526 87 S N 0.602 116.398 115.700 0.159 0.000 2.465 87 S HA 0.504 4.974 4.470 -0.000 0.000 0.280 87 S C 0.290 174.937 174.600 0.079 0.000 1.232 87 S CA -0.361 57.922 58.200 0.137 0.000 1.066 87 S CB 1.183 64.450 63.200 0.112 0.000 0.929 87 S HN 0.337 nan 8.310 nan 0.000 0.494 88 A N 3.219 126.059 122.820 0.035 0.000 2.410 88 A HA 0.641 4.961 4.320 -0.000 0.000 0.300 88 A C -1.545 175.905 177.584 -0.224 0.000 1.077 88 A CA -0.692 51.256 52.037 -0.148 0.000 0.610 88 A CB 0.573 19.375 19.000 -0.330 0.000 1.371 88 A HN 0.510 nan 8.150 nan 0.000 0.510 89 V N 0.810 120.532 119.914 -0.319 0.000 2.398 89 V HA 0.532 4.652 4.120 -0.000 0.000 0.286 89 V C -1.324 174.462 176.094 -0.513 0.000 1.026 89 V CA -0.179 61.923 62.300 -0.329 0.000 0.868 89 V CB 0.893 32.514 31.823 -0.337 0.000 0.982 89 V HN 0.654 nan 8.190 nan 0.000 0.443 90 Y N 4.332 124.530 120.300 -0.171 0.000 2.341 90 Y HA 0.670 5.220 4.550 -0.000 0.000 0.337 90 Y C -0.270 175.583 175.900 -0.079 0.000 1.014 90 Y CA -0.574 57.532 58.100 0.011 0.000 1.111 90 Y CB 1.463 40.032 38.460 0.182 0.000 1.194 90 Y HN 0.491 nan 8.280 nan 0.000 0.462 91 F N 1.959 122.121 119.950 0.355 0.000 2.538 91 F HA 0.646 5.173 4.527 -0.000 0.000 0.325 91 F C -0.063 175.709 175.800 -0.047 0.000 1.066 91 F CA -1.168 56.972 58.000 0.233 0.000 0.946 91 F CB 1.349 40.593 39.000 0.406 0.000 1.199 91 F HN 0.535 nan 8.300 nan 0.000 0.473 92 c N 0.182 118.694 118.600 -0.148 0.000 2.493 92 c HA 0.937 5.506 4.570 -0.000 0.000 0.326 92 c C -0.316 173.543 174.090 -0.385 0.000 1.200 92 c CA -0.643 55.237 56.329 -0.749 0.000 1.739 92 c CB 0.994 42.733 42.510 -1.286 0.000 2.300 92 c HN 0.949 nan 8.230 nan 0.000 0.500 93 T N 1.383 115.651 114.554 -0.478 0.000 3.041 93 T HA 0.416 4.766 4.350 -0.000 0.000 0.321 93 T C -0.975 173.562 174.700 -0.272 0.000 1.184 93 T CA -0.340 61.430 62.100 -0.550 0.000 1.050 93 T CB 1.094 69.109 68.868 -1.422 0.000 1.159 93 T HN 0.971 nan 8.240 nan 0.000 0.469 94 R N 4.480 124.872 120.500 -0.179 0.000 2.891 94 R HA 0.110 4.450 4.340 -0.000 0.000 0.248 94 R C 1.465 177.717 176.300 -0.080 0.000 1.439 94 R CA -0.525 55.538 56.100 -0.062 0.000 1.288 94 R CB -0.222 29.945 30.300 -0.221 0.000 1.212 94 R HN 0.853 nan 8.270 nan 0.000 0.605 95 W N 4.306 125.425 121.300 -0.303 0.000 2.290 95 W HA -0.286 4.374 4.660 0.000 0.000 0.311 95 W C 0.858 177.283 176.519 -0.157 0.000 1.238 95 W CA 2.188 59.305 57.345 -0.380 0.000 1.255 95 W CB 0.165 29.199 29.460 -0.710 0.000 1.145 95 W HN 0.797 nan 8.180 nan 0.000 0.506 96 G N -0.720 108.057 108.800 -0.038 0.000 2.175 96 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.244 96 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.244 96 G C -0.144 174.765 174.900 0.015 0.000 0.982 96 G CA -0.016 45.032 45.100 -0.086 0.000 0.641 96 G HN 0.274 nan 8.290 nan 0.000 0.527 97 F N 2.588 122.502 119.950 -0.059 0.000 2.495 97 F HA 0.599 5.126 4.527 -0.000 0.000 0.365 97 F C 0.194 176.062 175.800 0.113 0.000 1.090 97 F CA -1.493 56.511 58.000 0.007 0.000 1.235 97 F CB 0.421 39.486 39.000 0.109 0.000 1.119 97 F HN -0.004 nan 8.300 nan 0.000 0.562 98 I N 8.947 129.136 120.570 -0.634 0.000 2.371 98 I HA 0.218 4.388 4.170 -0.000 0.000 0.282 98 I C -1.992 173.581 176.117 -0.907 0.000 1.031 98 I CA -2.599 58.399 61.300 -0.503 0.000 1.180 98 I CB 0.943 38.794 38.000 -0.249 0.000 1.336 98 I HN 0.434 nan 8.210 nan 0.000 0.467 99 P HA -0.086 nan 4.420 nan 0.000 0.303 99 P C 0.820 177.965 177.300 -0.259 0.000 1.438 99 P CA 0.510 63.334 63.100 -0.460 0.000 0.737 99 P CB -0.148 31.496 31.700 -0.094 0.000 1.402 100 M N 1.421 120.915 119.600 -0.176 0.000 2.235 100 M HA -0.058 4.421 4.480 -0.000 0.000 0.336 100 M C 0.317 176.388 176.300 -0.382 0.000 1.146 100 M CA 0.641 55.766 55.300 -0.291 0.000 1.018 100 M CB 0.343 32.752 32.600 -0.317 0.000 1.694 100 M HN -0.036 nan 8.290 nan 0.000 0.451 101 D N 4.449 124.591 120.400 -0.430 0.000 2.210 101 D HA 0.208 4.848 4.640 -0.000 0.000 0.249 101 D C -1.595 174.483 176.300 -0.371 0.000 1.078 101 D CA -0.087 53.706 54.000 -0.345 0.000 0.875 101 D CB 0.506 41.155 40.800 -0.251 0.000 1.175 101 D HN 0.484 nan 8.370 nan 0.000 0.440 102 Y N 0.468 120.697 120.300 -0.119 0.000 2.393 102 Y HA 0.431 4.981 4.550 -0.000 0.000 0.341 102 Y C -0.584 175.305 175.900 -0.019 0.000 0.988 102 Y CA -0.891 57.208 58.100 -0.001 0.000 1.078 102 Y CB 1.624 40.031 38.460 -0.089 0.000 1.203 102 Y HN 0.343 nan 8.280 nan 0.000 0.453 103 W N 0.888 122.253 121.300 0.108 0.000 2.706 103 W HA 0.705 5.365 4.660 -0.000 0.000 0.346 103 W C 0.301 176.884 176.519 0.106 0.000 1.071 103 W CA -1.113 56.277 57.345 0.076 0.000 1.206 103 W CB 1.407 30.868 29.460 0.003 0.000 1.413 103 W HN 0.674 nan 8.180 nan 0.000 0.542 104 G N 0.883 109.901 108.800 0.363 0.000 2.547 104 G HA2 0.254 4.214 3.960 -0.000 0.000 0.291 104 G HA3 0.254 4.214 3.960 -0.000 0.000 0.291 104 G C 0.597 175.710 174.900 0.355 0.000 1.211 104 G CA -0.425 44.831 45.100 0.261 0.000 0.950 104 G HN 0.515 nan 8.290 nan 0.000 0.504 105 Q N -0.217 119.726 119.800 0.239 0.000 2.369 105 Q HA 0.212 4.552 4.340 -0.000 0.000 0.206 105 Q C 0.823 176.958 176.000 0.225 0.000 0.963 105 Q CA 1.071 57.011 55.803 0.229 0.000 0.894 105 Q CB -0.270 28.546 28.738 0.129 0.000 0.965 105 Q HN 1.820 nan 8.270 nan 0.000 0.475 106 G N 0.046 108.920 108.800 0.124 0.000 2.697 106 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.686 106 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.686 106 G C -0.976 173.859 174.900 -0.109 0.000 1.179 106 G CA -0.306 44.641 45.100 -0.254 0.000 0.765 106 G HN 0.185 nan 8.290 nan 0.000 0.649 107 T N 2.720 117.222 114.554 -0.088 0.000 2.840 107 T HA 0.574 4.924 4.350 -0.000 0.000 0.287 107 T C 0.113 174.841 174.700 0.047 0.000 0.991 107 T CA -0.609 61.513 62.100 0.035 0.000 0.964 107 T CB 1.566 70.516 68.868 0.137 0.000 0.954 107 T HN 0.728 nan 8.240 nan 0.000 0.438 108 L N 4.965 126.202 121.223 0.023 0.000 2.265 108 L HA 0.613 4.953 4.340 -0.000 0.000 0.288 108 L C -0.945 175.973 176.870 0.080 0.000 1.058 108 L CA -0.468 54.389 54.840 0.029 0.000 0.809 108 L CB 0.817 42.869 42.059 -0.012 0.000 1.179 108 L HN 0.398 nan 8.230 nan 0.000 0.429 109 V N 4.180 124.180 119.914 0.144 0.000 2.417 109 V HA 0.403 4.523 4.120 -0.000 0.000 0.291 109 V C 0.093 176.262 176.094 0.123 0.000 1.024 109 V CA -0.434 61.956 62.300 0.150 0.000 0.861 109 V CB 1.988 33.959 31.823 0.247 0.000 0.985 109 V HN 0.793 nan 8.190 nan 0.000 0.436 110 T N 4.378 118.989 114.554 0.094 0.000 2.791 110 T HA 0.426 4.776 4.350 -0.000 0.000 0.288 110 T C -0.336 174.439 174.700 0.125 0.000 0.999 110 T CA -0.302 61.862 62.100 0.107 0.000 0.952 110 T CB 1.411 70.325 68.868 0.076 0.000 0.938 110 T HN 0.319 nan 8.240 nan 0.000 0.444 111 V N 3.794 123.787 119.914 0.132 0.000 2.320 111 V HA 0.658 4.777 4.120 -0.000 0.000 0.265 111 V C 0.204 176.378 176.094 0.134 0.000 1.048 111 V CA -0.135 62.236 62.300 0.118 0.000 0.865 111 V CB 0.723 32.606 31.823 0.099 0.000 1.043 111 V HN 0.905 nan 8.190 nan 0.000 0.474 112 S N 2.845 118.636 115.700 0.152 0.000 2.565 112 S HA 0.467 4.937 4.470 -0.000 0.000 0.269 112 S C 0.540 175.207 174.600 0.112 0.000 1.153 112 S CA 0.145 58.434 58.200 0.148 0.000 0.835 112 S CB 2.248 65.615 63.200 0.278 0.000 1.122 112 S HN 0.801 nan 8.310 nan 0.000 0.462 113 S N 1.379 117.106 115.700 0.045 0.000 2.539 113 S HA 0.533 5.003 4.470 -0.000 0.000 0.221 113 S C 0.665 175.252 174.600 -0.021 0.000 0.987 113 S CA 0.188 58.402 58.200 0.023 0.000 0.929 113 S CB 0.081 63.284 63.200 0.004 0.000 0.832 113 S HN 1.080 nan 8.310 nan 0.000 0.492 114 A N 2.713 125.473 122.820 -0.101 0.000 2.445 114 A HA 0.453 4.773 4.320 -0.000 0.000 0.242 114 A C 0.448 177.943 177.584 -0.149 0.000 1.075 114 A CA -0.617 51.250 52.037 -0.284 0.000 0.777 114 A CB 0.101 18.647 19.000 -0.756 0.000 1.013 114 A HN 0.690 nan 8.150 nan 0.000 0.493 115 K N 1.107 121.439 120.400 -0.113 0.000 2.185 115 K HA 0.401 4.720 4.320 -0.000 0.000 0.271 115 K C -0.540 176.178 176.600 0.196 0.000 1.013 115 K CA -0.280 56.035 56.287 0.046 0.000 0.943 115 K CB 0.372 32.888 32.500 0.026 0.000 0.998 115 K HN 0.406 nan 8.250 nan 0.000 0.468 116 T N 2.578 117.292 114.554 0.267 0.000 2.853 116 T HA 0.104 4.454 4.350 -0.000 0.000 0.298 116 T C -0.517 174.349 174.700 0.277 0.000 0.978 116 T CA -0.051 62.255 62.100 0.343 0.000 1.152 116 T CB 0.435 69.440 68.868 0.229 0.000 0.914 116 T HN 0.602 nan 8.240 nan 0.000 0.539 117 T N 2.578 117.340 114.554 0.346 0.000 2.886 117 T HA 0.630 4.980 4.350 -0.000 0.000 0.292 117 T C 0.020 174.860 174.700 0.233 0.000 1.012 117 T CA -0.742 61.501 62.100 0.237 0.000 0.982 117 T CB 1.602 70.578 68.868 0.181 0.000 1.018 117 T HN 0.716 nan 8.240 nan 0.000 0.451 118 A N 4.775 127.692 122.820 0.162 0.000 2.388 118 A HA 0.664 4.984 4.320 -0.000 0.000 0.257 118 A C -2.133 175.464 177.584 0.022 0.000 1.095 118 A CA -1.218 50.884 52.037 0.109 0.000 0.791 118 A CB -0.208 18.846 19.000 0.089 0.000 1.029 118 A HN 0.559 nan 8.150 nan 0.000 0.489 119 P HA 0.308 nan 4.420 nan 0.000 0.278 119 P C -0.597 176.632 177.300 -0.118 0.000 1.258 119 P CA -0.375 62.686 63.100 -0.064 0.000 0.811 119 P CB 1.291 32.852 31.700 -0.230 0.000 1.063 120 S N 0.148 115.748 115.700 -0.168 0.000 2.437 120 S HA 0.376 4.846 4.470 -0.000 0.000 0.305 120 S C -0.199 174.064 174.600 -0.562 0.000 1.109 120 S CA -0.581 57.384 58.200 -0.391 0.000 1.099 120 S CB 0.684 63.600 63.200 -0.474 0.000 1.004 120 S HN 0.182 nan 8.310 nan 0.000 0.475 121 V N 4.942 124.540 119.914 -0.527 0.000 2.347 121 V HA 0.407 4.527 4.120 -0.000 0.000 0.280 121 V C -1.307 174.555 176.094 -0.385 0.000 1.021 121 V CA -0.627 61.444 62.300 -0.382 0.000 0.847 121 V CB 0.170 31.857 31.823 -0.226 0.000 0.990 121 V HN 0.754 nan 8.190 nan 0.000 0.444 122 Y N 6.356 126.658 120.300 0.003 0.000 2.352 122 Y HA 0.547 5.097 4.550 -0.000 0.000 0.339 122 Y C -2.129 173.787 175.900 0.026 0.000 0.992 122 Y CA -3.269 54.842 58.100 0.018 0.000 1.100 122 Y CB 1.898 40.374 38.460 0.026 0.000 1.192 122 Y HN 0.421 nan 8.280 nan 0.000 0.458 123 P HA 0.268 nan 4.420 nan 0.000 0.285 123 P C -1.013 176.365 177.300 0.130 0.000 1.259 123 P CA -0.220 62.967 63.100 0.144 0.000 0.794 123 P CB 1.517 33.296 31.700 0.132 0.000 0.940 124 L N 2.689 123.981 121.223 0.114 0.000 2.301 124 L HA 0.570 4.910 4.340 -0.000 0.000 0.278 124 L C 0.606 177.472 176.870 -0.008 0.000 1.022 124 L CA -0.767 54.112 54.840 0.065 0.000 0.854 124 L CB 1.230 43.334 42.059 0.075 0.000 1.226 124 L HN 0.363 nan 8.230 nan 0.000 0.429 125 A N 5.535 128.354 122.820 -0.001 0.000 2.306 125 A HA 0.836 5.156 4.320 -0.000 0.000 0.314 125 A C -2.204 175.367 177.584 -0.021 0.000 1.164 125 A CA -1.273 50.733 52.037 -0.052 0.000 0.822 125 A CB 0.366 19.432 19.000 0.110 0.000 1.130 125 A HN 0.465 nan 8.150 nan 0.000 0.496 126 P HA 0.286 nan 4.420 nan 0.000 0.274 126 P C 0.048 177.388 177.300 0.067 0.000 1.237 126 P CA -0.071 63.032 63.100 0.007 0.000 0.793 126 P CB 1.758 33.457 31.700 -0.002 0.000 0.977 127 V N 0.754 120.697 119.914 0.048 0.000 3.219 127 V HA 0.019 4.139 4.120 -0.000 0.000 0.214 127 V C 1.209 177.326 176.094 0.039 0.000 1.433 127 V CA 0.864 63.195 62.300 0.051 0.000 1.301 127 V CB 0.311 32.158 31.823 0.039 0.000 1.160 127 V HN 0.680 nan 8.190 nan 0.000 0.505 128 C N 0.175 119.490 119.300 0.026 0.000 3.730 128 C HA 0.433 4.893 4.460 -0.000 0.000 0.397 128 C C 1.966 176.964 174.990 0.014 0.000 1.468 128 C CA 0.282 59.311 59.018 0.019 0.000 1.931 128 C CB 0.079 27.826 27.740 0.012 0.000 2.773 128 C HN 0.597 nan 8.230 nan 0.000 0.692 129 G N 1.734 110.540 108.800 0.010 0.000 3.424 129 G HA2 0.114 4.074 3.960 -0.000 0.000 0.263 129 G HA3 0.114 4.074 3.960 -0.000 0.000 0.263 129 G C 0.569 175.466 174.900 -0.004 0.000 1.310 129 G CA 0.551 45.651 45.100 -0.001 0.000 1.089 129 G HN 0.702 nan 8.290 nan 0.000 0.534 130 D N -1.157 119.252 120.400 0.015 0.000 2.213 130 D HA -0.025 4.615 4.640 -0.000 0.000 0.205 130 D C 1.356 177.671 176.300 0.024 0.000 0.961 130 D CA 0.963 54.981 54.000 0.031 0.000 0.853 130 D CB -0.536 40.298 40.800 0.057 0.000 0.967 130 D HN 0.057 nan 8.370 nan 0.000 0.496 131 T N -0.568 113.997 114.554 0.018 0.000 4.712 131 T HA -0.244 4.105 4.350 -0.000 0.000 0.304 131 T C 0.477 175.190 174.700 0.022 0.000 1.250 131 T CA 0.863 62.973 62.100 0.016 0.000 2.371 131 T CB -2.526 66.348 68.868 0.010 0.000 1.829 131 T HN 0.577 nan 8.240 nan 0.000 0.953 132 T N -1.344 113.227 114.554 0.029 0.000 12.568 132 T HA -0.110 4.240 4.350 -0.000 0.000 0.520 132 T C 1.043 175.766 174.700 0.039 0.000 1.354 132 T CA 0.845 62.964 62.100 0.032 0.000 2.810 132 T CB -1.266 67.616 68.868 0.023 0.000 2.662 132 T HN 1.428 nan 8.240 nan 0.000 0.255 133 G N -1.036 107.784 108.800 0.033 0.000 2.543 133 G HA2 0.509 4.469 3.960 -0.000 0.000 0.267 133 G HA3 0.509 4.469 3.960 -0.000 0.000 0.267 133 G C 0.852 175.769 174.900 0.029 0.000 1.406 133 G CA 0.946 46.067 45.100 0.034 0.000 1.048 133 G HN 2.008 nan 8.290 nan 0.000 0.548 134 S N -2.361 113.354 115.700 0.026 0.000 1.991 134 S HA -0.270 4.199 4.470 -0.000 0.000 0.246 134 S C 0.756 175.370 174.600 0.023 0.000 0.933 134 S CA 2.473 60.685 58.200 0.020 0.000 1.899 134 S CB -1.926 61.284 63.200 0.015 0.000 1.228 134 S HN 2.431 nan 8.310 nan 0.000 0.496 135 S N 0.885 116.598 115.700 0.023 0.000 2.599 135 S HA 0.851 5.321 4.470 -0.000 0.000 0.287 135 S C -0.716 173.899 174.600 0.025 0.000 1.105 135 S CA 0.104 58.315 58.200 0.019 0.000 0.899 135 S CB 1.998 65.200 63.200 0.003 0.000 1.100 135 S HN 1.749 nan 8.310 nan 0.000 0.482 136 V N 1.556 121.480 119.914 0.017 0.000 2.808 136 V HA 0.824 4.944 4.120 -0.000 0.000 0.308 136 V C -0.630 175.420 176.094 -0.074 0.000 1.099 136 V CA 0.173 62.477 62.300 0.007 0.000 0.920 136 V CB 2.044 33.921 31.823 0.090 0.000 1.014 136 V HN 1.406 nan 8.190 nan 0.000 0.425 137 T N 6.351 120.847 114.554 -0.096 0.000 2.797 137 T HA 0.739 5.088 4.350 -0.000 0.000 0.279 137 T C -0.862 173.706 174.700 -0.220 0.000 0.991 137 T CA -0.676 61.335 62.100 -0.149 0.000 0.979 137 T CB 1.233 70.060 68.868 -0.069 0.000 0.943 137 T HN 0.511 nan 8.240 nan 0.000 0.444 138 L N 2.510 123.538 121.223 -0.325 0.000 2.331 138 L HA 0.958 5.298 4.340 -0.000 0.000 0.268 138 L C 0.929 177.720 176.870 -0.133 0.000 1.015 138 L CA -0.523 54.115 54.840 -0.336 0.000 0.807 138 L CB 1.163 42.905 42.059 -0.529 0.000 1.293 138 L HN 1.096 nan 8.230 nan 0.000 0.451 139 G N -1.166 107.669 108.800 0.058 0.000 2.708 139 G HA2 0.554 4.514 3.960 -0.000 0.000 0.289 139 G HA3 0.554 4.514 3.960 -0.000 0.000 0.289 139 G C -2.020 173.108 174.900 0.380 0.000 1.416 139 G CA -0.332 44.922 45.100 0.257 0.000 0.829 139 G HN 0.618 nan 8.290 nan 0.000 0.480 140 c N 0.499 119.300 118.600 0.336 0.000 2.607 140 c HA 0.657 5.227 4.570 -0.000 0.000 0.350 140 c C -1.111 173.052 174.090 0.122 0.000 1.101 140 c CA -0.695 55.727 56.329 0.154 0.000 1.282 140 c CB 0.259 42.715 42.510 -0.090 0.000 1.825 140 c HN 0.796 nan 8.230 nan 0.000 0.460 141 L N 7.118 128.413 121.223 0.119 0.000 2.280 141 L HA 0.743 5.083 4.340 -0.000 0.000 0.287 141 L C -0.648 176.262 176.870 0.066 0.000 1.023 141 L CA 0.116 55.037 54.840 0.136 0.000 0.819 141 L CB 1.479 43.666 42.059 0.214 0.000 1.212 141 L HN 0.510 nan 8.230 nan 0.000 0.420 142 V N 5.974 125.923 119.914 0.059 0.000 2.313 142 V HA 0.523 4.643 4.120 -0.000 0.000 0.278 142 V C -0.166 176.028 176.094 0.167 0.000 1.017 142 V CA -0.647 61.657 62.300 0.008 0.000 0.823 142 V CB 0.784 32.561 31.823 -0.077 0.000 1.010 142 V HN 0.833 nan 8.190 nan 0.000 0.443 143 K N 2.359 122.840 120.400 0.134 0.000 2.443 143 K HA 0.832 5.152 4.320 -0.000 0.000 0.251 143 K C 0.391 177.096 176.600 0.175 0.000 0.972 143 K CA -0.383 56.023 56.287 0.199 0.000 0.833 143 K CB 2.190 34.795 32.500 0.175 0.000 1.317 143 K HN 0.960 nan 8.250 nan 0.000 0.441 144 G N 1.286 110.160 108.800 0.124 0.000 2.272 144 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.280 144 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.280 144 G C -0.767 174.207 174.900 0.124 0.000 1.067 144 G CA 0.850 45.998 45.100 0.080 0.000 0.902 144 G HN 0.779 nan 8.290 nan 0.000 0.500 145 Y N -2.133 118.191 120.300 0.041 0.000 2.562 145 Y HA 0.878 5.428 4.550 -0.000 0.000 0.343 145 Y C -0.620 175.416 175.900 0.226 0.000 1.025 145 Y CA -3.191 54.893 58.100 -0.027 0.000 1.082 145 Y CB 1.605 39.853 38.460 -0.354 0.000 1.264 145 Y HN 0.410 nan 8.280 nan 0.000 0.478 146 F N 4.127 124.207 119.950 0.217 0.000 2.635 146 F HA 0.677 5.204 4.527 -0.000 0.000 0.314 146 F C -3.033 173.035 175.800 0.447 0.000 1.119 146 F CA -1.969 56.215 58.000 0.306 0.000 1.000 146 F CB 2.554 41.639 39.000 0.141 0.000 1.278 146 F HN 0.468 nan 8.300 nan 0.000 0.446 147 P HA 0.291 nan 4.420 nan 0.000 0.328 147 P C -1.067 176.187 177.300 -0.076 0.000 1.288 147 P CA -0.327 62.295 63.100 -0.797 0.000 0.786 147 P CB 1.415 32.499 31.700 -1.028 0.000 1.388 148 E N 0.204 120.232 120.200 -0.287 0.000 2.392 148 E HA 0.266 4.616 4.350 -0.000 0.000 0.259 148 E C -1.745 174.806 176.600 -0.081 0.000 1.108 148 E CA -0.945 55.340 56.400 -0.191 0.000 0.916 148 E CB -0.128 29.324 29.700 -0.413 0.000 0.989 148 E HN 0.420 nan 8.360 nan 0.000 0.432 149 P HA 0.393 nan 4.420 nan 0.000 0.293 149 P C -1.037 176.282 177.300 0.032 0.000 1.305 149 P CA -0.651 62.441 63.100 -0.014 0.000 0.874 149 P CB 1.541 33.212 31.700 -0.048 0.000 1.288 150 V N -0.536 119.335 119.914 -0.073 0.000 2.735 150 V HA 0.451 4.571 4.120 -0.000 0.000 0.310 150 V C -0.621 175.387 176.094 -0.142 0.000 1.061 150 V CA -0.333 61.852 62.300 -0.192 0.000 0.913 150 V CB 2.303 33.754 31.823 -0.620 0.000 1.005 150 V HN 0.630 nan 8.190 nan 0.000 0.428 151 T N 6.885 121.360 114.554 -0.131 0.000 2.779 151 T HA 0.628 4.978 4.350 -0.000 0.000 0.280 151 T C -0.459 174.155 174.700 -0.143 0.000 0.987 151 T CA -0.133 61.902 62.100 -0.109 0.000 0.966 151 T CB 1.217 70.036 68.868 -0.082 0.000 0.933 151 T HN 0.553 nan 8.240 nan 0.000 0.442 161 S N -0.206 115.523 115.700 0.048 0.000 3.521 161 S HA -0.188 4.282 4.470 -0.000 0.000 0.362 161 S C 1.387 176.003 174.600 0.028 0.000 1.044 161 S CA 1.866 60.079 58.200 0.021 0.000 1.091 161 S CB -1.271 61.939 63.200 0.017 0.000 0.908 161 S HN 1.093 nan 8.310 nan 0.000 0.473 162 G N -0.935 107.893 108.800 0.047 0.000 2.234 162 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.235 162 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.235 162 G C 0.983 175.914 174.900 0.051 0.000 0.997 162 G CA 0.700 45.826 45.100 0.044 0.000 0.623 162 G HN 0.761 nan 8.290 nan 0.000 0.514 163 S N -0.370 115.362 115.700 0.054 0.000 2.359 163 S HA -0.020 4.450 4.470 -0.000 0.000 0.224 163 S C 1.102 175.730 174.600 0.046 0.000 1.035 163 S CA 1.372 59.600 58.200 0.045 0.000 1.018 163 S CB -0.109 63.119 63.200 0.047 0.000 0.876 163 S HN 0.892 nan 8.310 nan 0.000 0.448 164 L N 2.735 124.001 121.223 0.072 0.000 2.356 164 L HA 0.310 4.649 4.340 -0.000 0.000 0.282 164 L C 0.793 177.694 176.870 0.052 0.000 1.132 164 L CA -0.051 54.818 54.840 0.048 0.000 0.923 164 L CB 0.051 42.141 42.059 0.052 0.000 1.278 164 L HN 0.144 nan 8.230 nan 0.000 0.436 165 S N 0.111 115.820 115.700 0.015 0.000 2.512 165 S HA 0.280 4.750 4.470 -0.000 0.000 0.216 165 S C 0.701 175.275 174.600 -0.044 0.000 1.006 165 S CA -0.303 57.901 58.200 0.007 0.000 0.915 165 S CB 0.033 63.237 63.200 0.007 0.000 0.824 165 S HN 0.502 nan 8.310 nan 0.000 0.497 166 S N 1.525 117.186 115.700 -0.065 0.000 2.489 166 S HA 0.750 5.220 4.470 -0.000 0.000 0.291 166 S C 0.499 175.008 174.600 -0.150 0.000 1.151 166 S CA 0.044 58.186 58.200 -0.097 0.000 1.082 166 S CB 0.953 64.111 63.200 -0.069 0.000 1.019 166 S HN 1.111 nan 8.310 nan 0.000 0.492 170 H N 1.752 120.765 119.070 -0.093 0.000 2.906 170 H HA 0.736 5.292 4.556 -0.000 0.000 0.324 170 H C -0.611 174.470 175.328 -0.412 0.000 0.973 170 H CA -0.202 55.653 56.048 -0.322 0.000 1.321 170 H CB 2.087 31.605 29.762 -0.407 0.000 1.535 170 H HN 0.901 nan 8.280 nan 0.000 0.518 171 T N 4.698 119.101 114.554 -0.252 0.000 2.756 171 T HA 0.269 4.619 4.350 -0.000 0.000 0.290 171 T C -0.331 174.208 174.700 -0.269 0.000 0.985 171 T CA -0.611 61.410 62.100 -0.132 0.000 0.955 171 T CB 0.074 68.939 68.868 -0.007 0.000 0.930 171 T HN 0.215 nan 8.240 nan 0.000 0.451 172 F N 3.419 123.435 119.950 0.110 0.000 2.375 172 F HA 0.425 4.952 4.527 -0.000 0.000 0.333 172 F C -1.825 174.021 175.800 0.077 0.000 1.104 172 F CA -2.696 55.355 58.000 0.084 0.000 1.149 172 F CB 0.023 39.069 39.000 0.076 0.000 1.190 172 F HN 0.314 nan 8.300 nan 0.000 0.533 173 P HA 0.140 nan 4.420 nan 0.000 0.268 173 P C -0.855 176.550 177.300 0.176 0.000 1.204 173 P CA -0.195 62.996 63.100 0.151 0.000 0.768 173 P CB 0.519 32.293 31.700 0.124 0.000 0.842 174 A N 3.148 126.058 122.820 0.151 0.000 2.462 174 A HA 0.344 4.664 4.320 -0.000 0.000 0.243 174 A C -0.162 177.560 177.584 0.232 0.000 1.076 174 A CA -0.040 52.113 52.037 0.194 0.000 0.773 174 A CB 0.032 19.119 19.000 0.145 0.000 1.010 174 A HN 0.388 nan 8.150 nan 0.000 0.493 175 V N 3.947 124.001 119.914 0.232 0.000 2.448 175 V HA 0.302 4.422 4.120 -0.000 0.000 0.295 175 V C 0.126 176.297 176.094 0.129 0.000 1.025 175 V CA -0.547 61.860 62.300 0.177 0.000 0.859 175 V CB 1.488 33.370 31.823 0.097 0.000 0.988 175 V HN 0.833 nan 8.190 nan 0.000 0.431 176 L N 4.696 125.935 121.223 0.027 0.000 2.326 176 L HA 0.510 4.849 4.340 -0.000 0.000 0.278 176 L C -0.379 176.390 176.870 -0.168 0.000 1.092 176 L CA 0.080 54.737 54.840 -0.304 0.000 0.810 176 L CB 1.027 42.834 42.059 -0.420 0.000 1.153 176 L HN 0.697 nan 8.230 nan 0.000 0.439 177 Q N 3.714 123.400 119.800 -0.190 0.000 2.371 177 Q HA 0.266 4.606 4.340 -0.000 0.000 0.244 177 Q C -0.865 175.060 176.000 -0.126 0.000 0.882 177 Q CA -0.332 55.401 55.803 -0.116 0.000 0.866 177 Q CB 2.119 30.817 28.738 -0.066 0.000 1.399 177 Q HN 0.956 nan 8.270 nan 0.000 0.432 182 L N 0.676 121.759 121.223 -0.234 0.000 2.388 182 L HA 0.510 4.850 4.340 -0.000 0.000 0.264 182 L C -1.000 175.680 176.870 -0.317 0.000 0.998 182 L CA -0.953 53.786 54.840 -0.169 0.000 0.817 182 L CB 1.817 43.823 42.059 -0.088 0.000 1.338 182 L HN -0.213 nan 8.230 nan 0.000 0.414 183 Y N -0.102 119.988 120.300 -0.349 0.000 2.453 183 Y HA 0.587 5.137 4.550 -0.000 0.000 0.326 183 Y C 0.281 175.926 175.900 -0.424 0.000 1.186 183 Y CA -0.396 57.400 58.100 -0.506 0.000 1.200 183 Y CB 2.266 40.135 38.460 -0.986 0.000 1.247 183 Y HN 0.384 nan 8.280 nan 0.000 0.482 184 T N 3.701 118.285 114.554 0.050 0.000 2.886 184 T HA 0.636 4.985 4.350 -0.000 0.000 0.292 184 T C -1.639 173.207 174.700 0.245 0.000 1.012 184 T CA -0.667 61.532 62.100 0.165 0.000 0.982 184 T CB 1.310 70.242 68.868 0.107 0.000 1.018 184 T HN 0.545 nan 8.240 nan 0.000 0.451 185 L N 2.485 123.884 121.223 0.294 0.000 2.472 185 L HA 0.833 5.173 4.340 -0.000 0.000 0.260 185 L C -0.987 176.005 176.870 0.204 0.000 0.963 185 L CA -0.346 54.647 54.840 0.255 0.000 0.829 185 L CB 1.978 44.203 42.059 0.276 0.000 1.348 185 L HN 0.816 nan 8.230 nan 0.000 0.408 186 S N 1.865 117.714 115.700 0.247 0.000 2.569 186 S HA 0.832 5.301 4.470 -0.000 0.000 0.280 186 S C -0.961 173.909 174.600 0.449 0.000 1.111 186 S CA -0.688 57.671 58.200 0.265 0.000 0.887 186 S CB 1.881 65.183 63.200 0.170 0.000 1.095 186 S HN 0.689 nan 8.310 nan 0.000 0.476 187 S N 0.853 116.797 115.700 0.407 0.000 2.541 187 S HA 0.795 5.265 4.470 -0.000 0.000 0.280 187 S C -0.904 174.040 174.600 0.574 0.000 1.112 187 S CA -0.476 58.019 58.200 0.492 0.000 0.925 187 S CB 1.322 64.765 63.200 0.405 0.000 1.067 187 S HN 1.363 nan 8.310 nan 0.000 0.479 188 S N 2.391 118.382 115.700 0.485 0.000 2.513 188 S HA 0.828 5.297 4.470 -0.000 0.000 0.299 188 S C -1.037 173.544 174.600 -0.032 0.000 1.087 188 S CA -0.753 57.605 58.200 0.263 0.000 1.012 188 S CB 1.602 64.991 63.200 0.315 0.000 1.044 188 S HN 0.861 nan 8.310 nan 0.000 0.485 189 V N 2.367 122.059 119.914 -0.370 0.000 2.525 189 V HA 0.609 4.729 4.120 -0.000 0.000 0.299 189 V C -0.829 175.032 176.094 -0.388 0.000 1.034 189 V CA -0.169 61.778 62.300 -0.588 0.000 0.863 189 V CB 2.019 33.077 31.823 -1.276 0.000 0.999 189 V HN 1.120 nan 8.190 nan 0.000 0.423 190 T N 6.830 121.232 114.554 -0.254 0.000 2.749 190 T HA 0.616 4.966 4.350 -0.000 0.000 0.287 190 T C -0.178 174.430 174.700 -0.154 0.000 0.970 190 T CA -0.202 61.802 62.100 -0.161 0.000 0.980 190 T CB 1.118 69.939 68.868 -0.078 0.000 0.924 190 T HN 0.918 nan 8.240 nan 0.000 0.456 191 V N 0.854 120.692 119.914 -0.126 0.000 3.158 191 V HA 0.882 5.001 4.120 -0.000 0.000 0.315 191 V C 0.378 176.462 176.094 -0.016 0.000 1.148 191 V CA -1.270 60.986 62.300 -0.073 0.000 1.042 191 V CB 1.370 33.156 31.823 -0.062 0.000 1.101 191 V HN 0.839 nan 8.190 nan 0.000 0.448 192 T N -1.502 113.058 114.554 0.009 0.000 2.882 192 T HA 0.291 4.641 4.350 -0.000 0.000 0.287 192 T C 1.057 175.795 174.700 0.062 0.000 1.014 192 T CA 0.344 62.460 62.100 0.026 0.000 1.049 192 T CB 1.058 69.937 68.868 0.019 0.000 1.001 192 T HN 0.799 nan 8.240 nan 0.000 0.525 193 S N 1.289 117.026 115.700 0.060 0.000 2.440 193 S HA -0.034 4.436 4.470 -0.000 0.000 0.238 193 S C 1.261 175.901 174.600 0.067 0.000 1.010 193 S CA 0.551 58.800 58.200 0.081 0.000 0.972 193 S CB -0.396 62.837 63.200 0.057 0.000 0.774 193 S HN 0.796 nan 8.310 nan 0.000 0.501 197 W N 4.671 125.962 121.300 -0.016 0.000 2.438 197 W HA 0.676 5.336 4.660 -0.000 0.000 0.324 197 W C -3.027 173.490 176.519 -0.003 0.000 1.119 197 W CA -1.779 55.561 57.345 -0.008 0.000 1.221 197 W CB 1.093 30.543 29.460 -0.016 0.000 1.253 197 W HN 0.074 nan 8.180 nan 0.000 0.555 201 Q N 2.576 122.372 119.800 -0.007 0.000 2.306 201 Q HA 0.817 5.157 4.340 -0.000 0.000 0.265 201 Q C -0.465 175.610 176.000 0.124 0.000 1.022 201 Q CA -0.651 55.181 55.803 0.049 0.000 0.853 201 Q CB 1.053 29.828 28.738 0.062 0.000 1.327 201 Q HN 0.257 nan 8.270 nan 0.000 0.449 202 S N 2.337 118.115 115.700 0.128 0.000 2.565 202 S HA 0.579 5.049 4.470 -0.000 0.000 0.276 202 S C -0.031 174.712 174.600 0.237 0.000 1.326 202 S CA -0.698 57.624 58.200 0.203 0.000 1.045 202 S CB 0.289 63.575 63.200 0.144 0.000 0.918 202 S HN 0.584 nan 8.310 nan 0.000 0.505 203 I N 2.620 123.375 120.570 0.307 0.000 2.406 203 I HA 0.440 4.609 4.170 -0.000 0.000 0.290 203 I C 0.319 176.615 176.117 0.298 0.000 0.999 203 I CA -0.171 61.281 61.300 0.253 0.000 1.124 203 I CB 1.190 39.261 38.000 0.119 0.000 1.289 203 I HN 0.751 nan 8.210 nan 0.000 0.441 207 N N 3.467 121.940 118.700 -0.378 0.000 2.392 207 N HA 0.753 5.493 4.740 -0.000 0.000 0.283 207 N C -1.042 174.320 175.510 -0.247 0.000 1.003 207 N CA -0.602 52.310 53.050 -0.229 0.000 0.892 207 N CB 2.048 40.444 38.487 -0.150 0.000 1.193 207 N HN 0.504 nan 8.380 nan 0.000 0.487 208 V N 0.774 120.570 119.914 -0.196 0.000 2.709 208 V HA 0.874 4.994 4.120 -0.000 0.000 0.308 208 V C -0.684 175.326 176.094 -0.140 0.000 1.062 208 V CA -0.813 61.371 62.300 -0.193 0.000 0.901 208 V CB 1.664 33.355 31.823 -0.221 0.000 1.003 208 V HN 0.798 nan 8.190 nan 0.000 0.425 209 A N 2.265 125.008 122.820 -0.128 0.000 2.398 209 A HA 0.736 5.056 4.320 -0.000 0.000 0.301 209 A C -0.982 176.573 177.584 -0.048 0.000 1.041 209 A CA -0.468 51.521 52.037 -0.080 0.000 0.711 209 A CB 1.184 20.141 19.000 -0.072 0.000 1.240 209 A HN 1.009 nan 8.150 nan 0.000 0.420 210 H N 5.458 124.441 119.070 -0.144 0.000 2.675 210 H HA 0.257 4.813 4.556 -0.000 0.000 0.258 210 H C -2.033 173.249 175.328 -0.077 0.000 1.271 210 H CA -1.997 53.966 56.048 -0.141 0.000 1.462 210 H CB 1.681 31.352 29.762 -0.152 0.000 1.467 210 H HN 0.472 nan 8.280 nan 0.000 0.501 211 P HA -0.247 nan 4.420 nan 0.000 0.215 211 P C 1.454 178.589 177.300 -0.275 0.000 1.163 211 P CA 1.922 64.902 63.100 -0.198 0.000 0.894 211 P CB 0.145 31.758 31.700 -0.145 0.000 0.791 212 A N -0.066 122.471 122.820 -0.470 0.000 1.958 212 A HA -0.191 4.129 4.320 -0.000 0.000 0.221 212 A C 2.350 179.791 177.584 -0.239 0.000 1.178 212 A CA 2.571 54.387 52.037 -0.368 0.000 0.642 212 A CB -1.443 17.310 19.000 -0.412 0.000 0.816 212 A HN 0.305 nan 8.150 nan 0.000 0.453 213 S N -1.293 114.244 115.700 -0.272 0.000 2.517 213 S HA 0.213 4.683 4.470 -0.000 0.000 0.214 213 S C 0.696 175.295 174.600 -0.002 0.000 0.991 213 S CA 0.647 58.855 58.200 0.013 0.000 0.906 213 S CB 0.189 63.544 63.200 0.258 0.000 0.789 213 S HN 0.633 nan 8.310 nan 0.000 0.513 214 S N 1.525 117.191 115.700 -0.055 0.000 3.749 214 S HA -0.125 4.345 4.470 -0.000 0.000 0.348 214 S C -0.087 174.511 174.600 -0.005 0.000 1.045 214 S CA 0.503 58.683 58.200 -0.033 0.000 1.051 214 S CB -1.785 61.402 63.200 -0.022 0.000 0.898 214 S HN 0.564 nan 8.310 nan 0.000 0.472 215 T N 1.747 116.311 114.554 0.017 0.000 2.795 215 T HA 0.579 4.929 4.350 -0.000 0.000 0.282 215 T C -0.122 174.574 174.700 -0.006 0.000 0.980 215 T CA -0.508 61.605 62.100 0.022 0.000 1.012 215 T CB 1.466 70.369 68.868 0.058 0.000 0.936 215 T HN 0.244 nan 8.240 nan 0.000 0.457 216 K N 2.601 122.987 120.400 -0.023 0.000 2.507 216 K HA 0.698 5.018 4.320 -0.000 0.000 0.252 216 K C -1.745 174.826 176.600 -0.048 0.000 0.943 216 K CA -0.808 55.455 56.287 -0.041 0.000 0.808 216 K CB 1.563 34.042 32.500 -0.035 0.000 1.142 216 K HN 0.405 nan 8.250 nan 0.000 0.426 217 V N 3.484 123.356 119.914 -0.070 0.000 2.808 217 V HA 0.586 4.706 4.120 -0.000 0.000 0.308 217 V C -1.901 174.141 176.094 -0.087 0.000 1.099 217 V CA -0.530 61.727 62.300 -0.072 0.000 0.920 217 V CB 2.156 33.929 31.823 -0.084 0.000 1.014 217 V HN 0.912 nan 8.190 nan 0.000 0.425 218 D N 5.768 126.130 120.400 -0.063 0.000 2.425 218 D HA 0.421 5.061 4.640 -0.000 0.000 0.240 218 D C -0.928 175.347 176.300 -0.042 0.000 1.080 218 D CA -0.574 53.389 54.000 -0.062 0.000 0.836 218 D CB 1.995 42.776 40.800 -0.033 0.000 1.125 218 D HN 0.306 nan 8.370 nan 0.000 0.525 219 K N 1.821 122.187 120.400 -0.057 0.000 2.235 219 K HA 0.265 4.585 4.320 -0.000 0.000 0.266 219 K C -0.226 176.395 176.600 0.035 0.000 0.980 219 K CA -0.607 55.673 56.287 -0.012 0.000 0.849 219 K CB 2.412 34.897 32.500 -0.025 0.000 1.098 219 K HN 0.286 nan 8.250 nan 0.000 0.445 220 K N 4.256 124.702 120.400 0.077 0.000 2.248 220 K HA 0.242 4.562 4.320 -0.000 0.000 0.281 220 K C -0.019 176.684 176.600 0.172 0.000 1.054 220 K CA -0.605 55.759 56.287 0.129 0.000 0.903 220 K CB 0.541 33.111 32.500 0.117 0.000 1.077 220 K HN 0.384 nan 8.250 nan 0.000 0.474 221 I N 5.413 126.116 120.570 0.222 0.000 2.460 221 I HA 0.043 4.213 4.170 -0.000 0.000 0.297 221 I C 0.495 176.850 176.117 0.398 0.000 1.139 221 I CA 0.381 61.815 61.300 0.223 0.000 1.340 221 I CB -0.500 37.550 38.000 0.083 0.000 1.444 221 I HN 0.573 nan 8.210 nan 0.000 0.557 222 E N 7.164 127.561 120.200 0.329 0.000 2.283 222 E HA 0.466 4.816 4.350 -0.000 0.000 0.267 222 E C -2.017 174.851 176.600 0.446 0.000 1.045 222 E CA -1.519 55.088 56.400 0.346 0.000 0.884 222 E CB 0.867 30.681 29.700 0.190 0.000 1.106 222 E HN 0.290 nan 8.360 nan 0.000 0.408 223 P HA 0.000 nan 4.420 nan 0.000 0.216 223 P CA 0.000 63.307 63.100 0.344 0.000 0.800 223 P CB 0.000 31.706 31.700 0.010 0.000 0.726