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 2jas_1_F DATA FIRST_RESID 0 DATA SEQUENCE HMKIAIFGTV GAGKSTISAE ISKKLGYEIF KEPVEENPYF EQYYKDLKKT DATA SEQUENCE VFKMQIYMLT ARSKQLKQAK NLENIIFDRT LLEDPIFMKV NYDLNNVDQT DATA SEQUENCE DYNTYIDFYN NVVLENXXXX XXXXSFDIVI YLRVSTKTAI SRIKKRGRSE DATA SEQUENCE ELLIGEEYWE TLNKNYEEFY KQNVYDFPFF VVDAELDVKT QIELIMNKLN DATA SEQUENCE S 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.361 175.328 0.055 0.000 0.993 0 H CA 0.000 56.078 56.048 0.050 0.000 1.023 0 H CB 0.000 29.765 29.762 0.005 0.000 1.292 1 M N 2.294 122.005 119.600 0.184 0.000 2.457 1 M HA 0.410 4.891 4.480 0.001 0.000 0.300 1 M C -1.342 175.047 176.300 0.148 0.000 1.141 1 M CA -0.341 55.078 55.300 0.197 0.000 0.901 1 M CB 2.058 34.874 32.600 0.360 0.000 1.687 1 M HN 0.325 nan 8.290 nan 0.000 0.449 2 K N 4.910 125.414 120.400 0.173 0.000 2.521 2 K HA 0.588 4.909 4.320 0.001 0.000 0.248 2 K C -1.521 175.315 176.600 0.392 0.000 0.978 2 K CA -0.207 56.214 56.287 0.224 0.000 0.947 2 K CB 1.001 33.536 32.500 0.058 0.000 1.165 2 K HN 0.587 nan 8.250 nan 0.000 0.445 3 I N 2.170 123.002 120.570 0.435 0.000 2.412 3 I HA 0.465 4.636 4.170 0.001 0.000 0.296 3 I C -0.253 176.005 176.117 0.235 0.000 0.987 3 I CA -0.721 60.774 61.300 0.325 0.000 1.180 3 I CB 1.931 40.099 38.000 0.281 0.000 1.340 3 I HN 0.535 nan 8.210 nan 0.000 0.455 4 A N 7.130 129.879 122.820 -0.118 0.000 2.365 4 A HA 0.871 5.192 4.320 0.001 0.000 0.318 4 A C -0.826 176.725 177.584 -0.055 0.000 1.091 4 A CA -0.491 51.324 52.037 -0.370 0.000 0.763 4 A CB 0.919 19.105 19.000 -1.358 0.000 1.248 4 A HN 0.644 nan 8.150 nan 0.000 0.442 5 I N 1.692 122.308 120.570 0.078 0.000 2.378 5 I HA 0.449 4.620 4.170 0.001 0.000 0.291 5 I C -1.001 175.285 176.117 0.281 0.000 0.992 5 I CA -0.258 61.157 61.300 0.191 0.000 1.154 5 I CB 1.582 39.681 38.000 0.165 0.000 1.315 5 I HN 0.646 nan 8.210 nan 0.000 0.448 6 F N 5.649 125.715 119.950 0.193 0.000 2.518 6 F HA 0.869 5.396 4.527 0.001 0.000 0.323 6 F C -0.072 175.905 175.800 0.294 0.000 1.129 6 F CA -0.183 57.981 58.000 0.274 0.000 0.920 6 F CB 1.773 40.999 39.000 0.377 0.000 1.160 6 F HN 0.492 nan 8.300 nan 0.000 0.440 7 G N 2.726 111.310 108.800 -0.359 0.000 2.387 7 G HA2 0.359 4.320 3.960 0.001 0.000 0.294 7 G HA3 0.359 4.320 3.960 0.001 0.000 0.294 7 G C -1.350 172.909 174.900 -1.069 0.000 1.509 7 G CA -0.500 44.302 45.100 -0.496 0.000 0.806 7 G HN 0.728 nan 8.290 nan 0.000 0.546 8 T N -0.866 113.067 114.554 -1.036 0.000 2.726 8 T HA 0.406 4.757 4.350 0.001 0.000 0.294 8 T C 0.933 175.424 174.700 -0.349 0.000 1.013 8 T CA -0.103 61.467 62.100 -0.884 0.000 0.996 8 T CB 0.540 69.145 68.868 -0.438 0.000 1.016 8 T HN 0.836 nan 8.240 nan 0.000 0.529 9 V N 2.489 122.341 119.914 -0.103 0.000 2.673 9 V HA 0.396 4.517 4.120 0.001 0.000 0.303 9 V C 1.786 177.751 176.094 -0.215 0.000 1.046 9 V CA 0.985 63.260 62.300 -0.042 0.000 1.126 9 V CB 0.188 32.074 31.823 0.105 0.000 0.934 9 V HN 1.286 nan 8.190 nan 0.000 0.487 10 G N 3.717 112.410 108.800 -0.178 0.000 2.159 10 G HA2 -0.229 3.732 3.960 0.001 0.000 0.256 10 G HA3 -0.229 3.732 3.960 0.001 0.000 0.256 10 G C 0.914 175.725 174.900 -0.149 0.000 0.977 10 G CA 0.454 45.437 45.100 -0.194 0.000 0.652 10 G HN 1.368 nan 8.290 nan 0.000 0.531 11 A N -0.398 122.340 122.820 -0.136 0.000 2.014 11 A HA 0.497 4.817 4.320 0.001 0.000 0.218 11 A C 2.640 180.178 177.584 -0.078 0.000 1.163 11 A CA 2.319 54.287 52.037 -0.116 0.000 0.652 11 A CB -0.370 18.552 19.000 -0.131 0.000 0.808 11 A HN 2.501 nan 8.150 nan 0.000 0.449 12 G N -1.191 107.574 108.800 -0.059 0.000 2.159 12 G HA2 -0.190 3.771 3.960 0.001 0.000 0.170 12 G HA3 -0.190 3.771 3.960 0.001 0.000 0.170 12 G C 0.762 175.659 174.900 -0.006 0.000 1.007 12 G CA 0.478 45.558 45.100 -0.034 0.000 0.672 12 G HN 0.447 nan 8.290 nan 0.000 0.507 13 K N 1.000 121.402 120.400 0.004 0.000 2.074 13 K HA -0.148 4.173 4.320 0.001 0.000 0.209 13 K C 2.832 179.457 176.600 0.042 0.000 1.048 13 K CA 1.999 58.309 56.287 0.039 0.000 0.926 13 K CB -0.277 32.255 32.500 0.053 0.000 0.713 13 K HN 0.634 nan 8.250 nan 0.000 0.444 14 S N 0.567 116.283 115.700 0.027 0.000 2.383 14 S HA -0.111 4.360 4.470 0.001 0.000 0.227 14 S C 2.080 176.689 174.600 0.016 0.000 1.026 14 S CA 1.572 59.786 58.200 0.023 0.000 0.981 14 S CB -0.617 62.591 63.200 0.013 0.000 0.818 14 S HN 0.189 nan 8.310 nan 0.000 0.472 15 T N 2.204 116.763 114.554 0.009 0.000 2.812 15 T HA 0.158 4.509 4.350 0.001 0.000 0.264 15 T C 1.689 176.397 174.700 0.013 0.000 1.042 15 T CA 1.102 63.205 62.100 0.005 0.000 1.140 15 T CB -0.395 68.471 68.868 -0.004 0.000 0.870 15 T HN 0.253 nan 8.240 nan 0.000 0.445 16 I N 2.088 122.672 120.570 0.023 0.000 2.286 16 I HA -0.144 4.026 4.170 0.001 0.000 0.245 16 I C 2.721 178.864 176.117 0.043 0.000 1.104 16 I CA 1.064 62.385 61.300 0.035 0.000 1.397 16 I CB -0.429 37.601 38.000 0.050 0.000 1.072 16 I HN 0.270 nan 8.210 nan 0.000 0.417 17 S N 0.696 116.427 115.700 0.053 0.000 2.368 17 S HA -0.166 4.305 4.470 0.001 0.000 0.225 17 S C 2.261 176.883 174.600 0.037 0.000 1.030 17 S CA 0.909 59.145 58.200 0.060 0.000 0.999 17 S CB -1.014 62.229 63.200 0.072 0.000 0.844 17 S HN 0.376 nan 8.310 nan 0.000 0.459 18 A N 1.714 124.547 122.820 0.022 0.000 1.972 18 A HA -0.076 4.245 4.320 0.001 0.000 0.219 18 A C 2.307 179.893 177.584 0.003 0.000 1.169 18 A CA 1.416 53.458 52.037 0.008 0.000 0.635 18 A CB -0.519 18.482 19.000 0.002 0.000 0.810 18 A HN 0.489 nan 8.150 nan 0.000 0.446 19 E N -0.127 120.075 120.200 0.004 0.000 2.028 19 E HA -0.089 4.262 4.350 0.001 0.000 0.190 19 E C 2.019 178.610 176.600 -0.015 0.000 0.984 19 E CA 0.978 57.375 56.400 -0.004 0.000 0.800 19 E CB -0.314 29.386 29.700 -0.000 0.000 0.758 19 E HN 0.691 nan 8.360 nan 0.000 0.448 20 I N 0.899 121.463 120.570 -0.010 0.000 2.208 20 I HA -0.294 3.877 4.170 0.001 0.000 0.245 20 I C 2.707 178.779 176.117 -0.075 0.000 1.097 20 I CA 1.081 62.357 61.300 -0.041 0.000 1.363 20 I CB -0.316 37.677 38.000 -0.011 0.000 1.051 20 I HN 0.040 nan 8.210 nan 0.000 0.413 21 S N 0.782 116.470 115.700 -0.019 0.000 2.359 21 S HA -0.227 4.244 4.470 0.001 0.000 0.224 21 S C 2.061 176.651 174.600 -0.018 0.000 1.035 21 S CA 1.520 59.724 58.200 0.006 0.000 1.018 21 S CB -0.136 63.086 63.200 0.037 0.000 0.876 21 S HN 0.336 nan 8.310 nan 0.000 0.448 22 K N 0.356 120.743 120.400 -0.021 0.000 2.147 22 K HA -0.079 4.242 4.320 0.001 0.000 0.205 22 K C 2.323 178.899 176.600 -0.039 0.000 1.049 22 K CA 1.283 57.557 56.287 -0.022 0.000 0.936 22 K CB -0.099 32.391 32.500 -0.017 0.000 0.722 22 K HN 0.339 nan 8.250 nan 0.000 0.446 23 K N 0.542 120.903 120.400 -0.065 0.000 2.021 23 K HA 0.017 4.338 4.320 0.001 0.000 0.205 23 K C 1.883 178.407 176.600 -0.126 0.000 1.047 23 K CA 0.883 57.119 56.287 -0.085 0.000 0.943 23 K CB 0.130 32.577 32.500 -0.089 0.000 0.725 23 K HN 0.018 nan 8.250 nan 0.000 0.439 24 L N -0.613 120.470 121.223 -0.234 0.000 2.509 24 L HA 0.162 4.503 4.340 0.001 0.000 0.222 24 L C 0.883 177.664 176.870 -0.148 0.000 1.123 24 L CA 0.337 54.944 54.840 -0.387 0.000 0.856 24 L CB 0.187 41.614 42.059 -1.052 0.000 0.985 24 L HN 0.477 nan 8.230 nan 0.000 0.456 25 G N -0.575 108.212 108.800 -0.021 0.000 2.160 25 G HA2 -0.299 3.662 3.960 0.001 0.000 0.244 25 G HA3 -0.299 3.662 3.960 0.001 0.000 0.244 25 G C 0.064 175.144 174.900 0.299 0.000 1.022 25 G CA -0.224 44.947 45.100 0.118 0.000 0.741 25 G HN 0.332 nan 8.290 nan 0.000 0.508 26 Y N -0.383 119.927 120.300 0.017 0.000 2.340 26 Y HA 0.526 5.076 4.550 0.001 0.000 0.327 26 Y C 0.950 176.851 175.900 0.001 0.000 1.321 26 Y CA -0.777 57.342 58.100 0.032 0.000 1.433 26 Y CB 0.904 39.399 38.460 0.059 0.000 1.373 26 Y HN 0.212 nan 8.280 nan 0.000 0.538 27 E N 1.479 121.758 120.200 0.133 0.000 2.151 27 E HA 0.355 4.706 4.350 0.001 0.000 0.275 27 E C -1.520 175.033 176.600 -0.078 0.000 0.936 27 E CA -0.565 55.812 56.400 -0.039 0.000 0.777 27 E CB 0.878 30.500 29.700 -0.129 0.000 1.108 27 E HN 0.419 nan 8.360 nan 0.000 0.401 28 I N 3.940 124.417 120.570 -0.155 0.000 2.428 28 I HA 0.194 4.365 4.170 0.001 0.000 0.289 28 I C -0.452 175.437 176.117 -0.380 0.000 1.019 28 I CA -0.406 60.809 61.300 -0.142 0.000 1.351 28 I CB 0.629 38.584 38.000 -0.075 0.000 1.412 28 I HN 0.491 nan 8.210 nan 0.000 0.513 29 F N 5.203 124.989 119.950 -0.274 0.000 2.311 29 F HA 0.377 4.905 4.527 0.001 0.000 0.371 29 F C 0.216 175.896 175.800 -0.200 0.000 1.083 29 F CA -0.712 57.071 58.000 -0.361 0.000 1.113 29 F CB 0.717 39.192 39.000 -0.875 0.000 1.349 29 F HN 0.304 nan 8.300 nan 0.000 0.470 30 K N 2.478 122.881 120.400 0.006 0.000 2.218 30 K HA 0.304 4.625 4.320 0.001 0.000 0.276 30 K C -0.304 176.343 176.600 0.078 0.000 1.022 30 K CA -0.738 55.573 56.287 0.040 0.000 0.946 30 K CB 0.894 33.395 32.500 0.001 0.000 1.000 30 K HN 0.439 nan 8.250 nan 0.000 0.468 31 E N 2.978 123.238 120.200 0.100 0.000 2.360 31 E HA 0.102 4.453 4.350 0.001 0.000 0.269 31 E C -2.407 174.235 176.600 0.070 0.000 1.022 31 E CA -1.887 54.578 56.400 0.108 0.000 0.887 31 E CB -0.196 29.580 29.700 0.127 0.000 0.990 31 E HN 0.238 nan 8.360 nan 0.000 0.426 32 P HA -0.087 nan 4.420 nan 0.000 0.262 32 P C -0.317 177.020 177.300 0.061 0.000 1.199 32 P CA 0.275 63.429 63.100 0.089 0.000 0.763 32 P CB 0.602 32.397 31.700 0.158 0.000 0.790 33 V N 3.160 123.026 119.914 -0.081 0.000 3.090 33 V HA -0.005 4.116 4.120 0.001 0.000 0.237 33 V C 1.785 177.662 176.094 -0.362 0.000 1.209 33 V CA 0.871 62.970 62.300 -0.335 0.000 1.209 33 V CB -0.541 31.011 31.823 -0.451 0.000 0.971 33 V HN 0.383 nan 8.190 nan 0.000 0.477 34 E N 0.897 120.982 120.200 -0.192 0.000 2.158 34 E HA -0.114 4.237 4.350 0.001 0.000 0.191 34 E C 1.267 177.827 176.600 -0.066 0.000 0.982 34 E CA 0.997 57.321 56.400 -0.127 0.000 0.823 34 E CB 0.077 29.732 29.700 -0.075 0.000 0.766 34 E HN 0.624 nan 8.360 nan 0.000 0.468 35 E N 0.764 120.951 120.200 -0.022 0.000 2.451 35 E HA 0.046 4.397 4.350 0.001 0.000 0.194 35 E C -0.242 176.358 176.600 0.000 0.000 1.027 35 E CA -0.242 56.170 56.400 0.020 0.000 0.914 35 E CB 0.195 29.941 29.700 0.077 0.000 1.054 35 E HN -0.015 nan 8.360 nan 0.000 0.461 36 N N 1.952 120.577 118.700 -0.126 0.000 2.469 36 N HA 0.069 4.810 4.740 0.001 0.000 0.239 36 N C -1.766 173.534 175.510 -0.351 0.000 1.053 36 N CA -2.232 50.537 53.050 -0.468 0.000 0.937 36 N CB 0.995 39.309 38.487 -0.289 0.000 1.163 36 N HN -0.089 nan 8.380 nan 0.000 0.509 37 P HA -0.052 nan 4.420 nan 0.000 0.234 37 P C 0.257 177.315 177.300 -0.404 0.000 1.167 37 P CA 0.958 63.804 63.100 -0.424 0.000 0.763 37 P CB 0.025 31.399 31.700 -0.543 0.000 0.835 38 Y N -3.054 117.166 120.300 -0.134 0.000 2.478 38 Y HA 0.120 4.672 4.550 0.004 0.000 0.261 38 Y C 2.233 178.163 175.900 0.050 0.000 1.127 38 Y CA -0.459 57.615 58.100 -0.044 0.000 1.288 38 Y CB -0.543 37.870 38.460 -0.078 0.000 1.084 38 Y HN -0.193 nan 8.280 nan 0.000 0.530 39 F N 1.834 121.803 119.950 0.031 0.000 2.065 39 F HA -0.296 4.232 4.527 0.001 0.000 0.298 39 F C 2.390 178.315 175.800 0.209 0.000 1.112 39 F CA 2.284 60.342 58.000 0.096 0.000 1.212 39 F CB -0.311 38.732 39.000 0.071 0.000 0.975 39 F HN 0.120 nan 8.300 nan 0.000 0.476 40 E N -0.396 119.904 120.200 0.168 0.000 2.051 40 E HA -0.264 4.087 4.350 0.001 0.000 0.192 40 E C 2.202 178.835 176.600 0.056 0.000 0.991 40 E CA 1.473 57.921 56.400 0.081 0.000 0.799 40 E CB -0.281 29.481 29.700 0.103 0.000 0.748 40 E HN 0.593 nan 8.360 nan 0.000 0.449 41 Q N -0.581 119.268 119.800 0.082 0.000 2.112 41 Q HA -0.252 4.089 4.340 0.001 0.000 0.206 41 Q C 2.069 178.088 176.000 0.031 0.000 0.987 41 Q CA 1.929 57.775 55.803 0.072 0.000 0.858 41 Q CB -0.427 28.392 28.738 0.136 0.000 0.905 41 Q HN 0.439 nan 8.270 nan 0.000 0.420 42 Y N 0.160 120.389 120.300 -0.119 0.000 2.097 42 Y HA -0.304 4.246 4.550 0.001 0.000 0.282 42 Y C 1.663 177.341 175.900 -0.370 0.000 1.152 42 Y CA 1.772 59.706 58.100 -0.275 0.000 1.136 42 Y CB -0.494 37.721 38.460 -0.410 0.000 0.975 42 Y HN 0.101 nan 8.280 nan 0.000 0.498 43 Y N 0.079 120.194 120.300 -0.309 0.000 2.509 43 Y HA -0.076 4.475 4.550 0.001 0.000 0.293 43 Y C 2.276 177.980 175.900 -0.326 0.000 1.133 43 Y CA 0.981 58.820 58.100 -0.435 0.000 1.283 43 Y CB -0.098 38.165 38.460 -0.328 0.000 1.001 43 Y HN 0.073 nan 8.280 nan 0.000 0.555 44 K N -0.620 119.720 120.400 -0.099 0.000 2.116 44 K HA -0.083 4.238 4.320 0.001 0.000 0.203 44 K C -0.030 176.495 176.600 -0.125 0.000 1.052 44 K CA 1.087 57.323 56.287 -0.085 0.000 0.952 44 K CB 0.276 32.753 32.500 -0.039 0.000 0.729 44 K HN 0.025 nan 8.250 nan 0.000 0.446 45 D N -0.258 120.039 120.400 -0.171 0.000 2.319 45 D HA 0.106 4.746 4.640 0.001 0.000 0.237 45 D C 0.490 176.651 176.300 -0.231 0.000 1.353 45 D CA -0.124 53.781 54.000 -0.157 0.000 0.992 45 D CB 0.741 41.495 40.800 -0.077 0.000 1.368 45 D HN -0.125 nan 8.370 nan 0.000 0.564 46 L N 2.482 123.518 121.223 -0.312 0.000 2.056 46 L HA -0.064 4.277 4.340 0.001 0.000 0.207 46 L C 2.457 179.237 176.870 -0.149 0.000 1.078 46 L CA 0.821 55.429 54.840 -0.386 0.000 0.749 46 L CB -0.082 41.745 42.059 -0.387 0.000 0.901 46 L HN 0.248 nan 8.230 nan 0.000 0.433 47 K N 0.499 120.851 120.400 -0.079 0.000 2.009 47 K HA -0.209 4.112 4.320 0.001 0.000 0.210 47 K C 2.089 178.713 176.600 0.039 0.000 1.049 47 K CA 1.564 57.851 56.287 0.000 0.000 0.929 47 K CB -0.150 32.352 32.500 0.005 0.000 0.714 47 K HN 0.274 nan 8.250 nan 0.000 0.440 48 K N -0.051 120.358 120.400 0.016 0.000 2.288 48 K HA -0.034 4.287 4.320 0.001 0.000 0.201 48 K C 1.597 178.229 176.600 0.053 0.000 1.048 48 K CA 1.217 57.526 56.287 0.038 0.000 0.956 48 K CB 0.238 32.751 32.500 0.022 0.000 0.746 48 K HN 0.183 nan 8.250 nan 0.000 0.461 49 T N -0.165 114.417 114.554 0.046 0.000 2.990 49 T HA 0.003 4.354 4.350 0.001 0.000 0.250 49 T C 1.993 176.740 174.700 0.079 0.000 1.041 49 T CA 0.372 62.508 62.100 0.061 0.000 1.010 49 T CB 0.106 69.041 68.868 0.112 0.000 1.003 49 T HN 0.008 nan 8.240 nan 0.000 0.499 50 V N 0.189 120.173 119.914 0.117 0.000 2.252 50 V HA -0.201 3.920 4.120 0.001 0.000 0.249 50 V C 2.061 178.101 176.094 -0.091 0.000 1.056 50 V CA 1.636 63.973 62.300 0.061 0.000 1.022 50 V CB -1.516 30.286 31.823 -0.035 0.000 0.641 50 V HN 0.296 nan 8.190 nan 0.000 0.445 51 F N 1.376 121.295 119.950 -0.052 0.000 2.069 51 F HA -0.125 4.403 4.527 0.001 0.000 0.298 51 F C 2.638 178.366 175.800 -0.121 0.000 1.113 51 F CA 2.467 60.428 58.000 -0.066 0.000 1.214 51 F CB -0.493 38.472 39.000 -0.058 0.000 0.978 51 F HN 0.063 nan 8.300 nan 0.000 0.474 52 K N -0.548 119.829 120.400 -0.039 0.000 2.020 52 K HA -0.280 4.041 4.320 0.001 0.000 0.212 52 K C 1.976 178.317 176.600 -0.431 0.000 1.050 52 K CA 2.056 58.119 56.287 -0.374 0.000 0.929 52 K CB -0.482 31.515 32.500 -0.840 0.000 0.714 52 K HN 0.139 nan 8.250 nan 0.000 0.443 53 M N 1.474 120.838 119.600 -0.394 0.000 2.082 53 M HA -0.255 4.226 4.480 0.001 0.000 0.258 53 M C 2.110 178.393 176.300 -0.028 0.000 1.069 53 M CA 1.797 56.971 55.300 -0.211 0.000 1.102 53 M CB -0.247 32.163 32.600 -0.316 0.000 1.336 53 M HN 0.011 nan 8.290 nan 0.000 0.404 54 Q N -0.202 119.578 119.800 -0.032 0.000 2.084 54 Q HA -0.049 4.292 4.340 0.001 0.000 0.202 54 Q C 1.910 178.034 176.000 0.207 0.000 0.978 54 Q CA 2.059 57.914 55.803 0.088 0.000 0.844 54 Q CB -0.394 28.386 28.738 0.069 0.000 0.898 54 Q HN 0.690 nan 8.270 nan 0.000 0.426 55 I N -0.907 119.775 120.570 0.186 0.000 2.252 55 I HA -0.273 3.897 4.170 0.001 0.000 0.245 55 I C 1.880 178.121 176.117 0.207 0.000 1.102 55 I CA 1.111 62.537 61.300 0.210 0.000 1.385 55 I CB -0.302 37.789 38.000 0.152 0.000 1.064 55 I HN 0.254 nan 8.210 nan 0.000 0.414 56 Y N 1.025 121.396 120.300 0.119 0.000 2.181 56 Y HA -0.286 4.264 4.550 0.001 0.000 0.288 56 Y C 2.550 178.528 175.900 0.130 0.000 1.146 56 Y CA 1.723 59.922 58.100 0.165 0.000 1.164 56 Y CB -0.022 38.602 38.460 0.275 0.000 0.982 56 Y HN 0.011 nan 8.280 nan 0.000 0.515 57 M N -0.398 119.322 119.600 0.199 0.000 2.132 57 M HA -0.164 4.317 4.480 0.001 0.000 0.263 57 M C 2.199 178.541 176.300 0.070 0.000 1.065 57 M CA 1.373 56.742 55.300 0.115 0.000 1.122 57 M CB -0.971 31.712 32.600 0.139 0.000 1.365 57 M HN 0.387 nan 8.290 nan 0.000 0.411 58 L N -0.556 120.744 121.223 0.128 0.000 2.131 58 L HA -0.175 4.166 4.340 0.001 0.000 0.210 58 L C 2.418 179.313 176.870 0.041 0.000 1.092 58 L CA 1.173 56.086 54.840 0.123 0.000 0.759 58 L CB -1.199 40.979 42.059 0.199 0.000 0.903 58 L HN 0.317 nan 8.230 nan 0.000 0.435 59 T N 0.063 114.621 114.554 0.005 0.000 2.708 59 T HA -0.147 4.203 4.350 0.001 0.000 0.266 59 T C 2.086 176.735 174.700 -0.085 0.000 1.037 59 T CA 1.310 63.384 62.100 -0.043 0.000 1.146 59 T CB -0.256 68.570 68.868 -0.070 0.000 0.865 59 T HN 0.435 nan 8.240 nan 0.000 0.435 60 A N 2.066 124.789 122.820 -0.160 0.000 1.877 60 A HA -0.105 4.216 4.320 0.001 0.000 0.216 60 A C 2.426 180.003 177.584 -0.012 0.000 1.186 60 A CA 1.211 53.167 52.037 -0.134 0.000 0.620 60 A CB -0.450 18.421 19.000 -0.214 0.000 0.822 60 A HN 0.401 nan 8.150 nan 0.000 0.443 61 R N -0.781 119.735 120.500 0.027 0.000 2.092 61 R HA -0.053 4.288 4.340 0.001 0.000 0.231 61 R C 2.504 178.828 176.300 0.040 0.000 1.119 61 R CA 1.208 57.355 56.100 0.079 0.000 0.970 61 R CB -0.562 29.805 30.300 0.111 0.000 0.864 61 R HN 0.497 nan 8.270 nan 0.000 0.440 62 S N 1.018 116.721 115.700 0.004 0.000 2.387 62 S HA -0.156 4.315 4.470 0.001 0.000 0.230 62 S C 1.716 176.306 174.600 -0.016 0.000 1.035 62 S CA 1.472 59.658 58.200 -0.023 0.000 1.014 62 S CB 0.058 63.239 63.200 -0.032 0.000 0.836 62 S HN 0.275 nan 8.310 nan 0.000 0.466 63 K N 0.300 120.697 120.400 -0.004 0.000 2.062 63 K HA -0.020 4.301 4.320 0.001 0.000 0.205 63 K C 2.525 179.140 176.600 0.025 0.000 1.051 63 K CA 1.071 57.362 56.287 0.007 0.000 0.941 63 K CB -0.195 32.310 32.500 0.009 0.000 0.719 63 K HN 0.439 nan 8.250 nan 0.000 0.440 64 Q N 0.857 120.683 119.800 0.044 0.000 2.030 64 Q HA -0.210 4.131 4.340 0.001 0.000 0.204 64 Q C 2.240 178.203 176.000 -0.060 0.000 0.986 64 Q CA 1.518 57.334 55.803 0.023 0.000 0.843 64 Q CB -0.292 28.512 28.738 0.110 0.000 0.904 64 Q HN 0.200 nan 8.270 nan 0.000 0.420 65 L N 1.898 123.114 121.223 -0.012 0.000 1.956 65 L HA -0.275 4.066 4.340 0.001 0.000 0.216 65 L C 2.147 178.968 176.870 -0.081 0.000 1.073 65 L CA 2.478 57.279 54.840 -0.066 0.000 0.762 65 L CB -0.515 41.493 42.059 -0.084 0.000 0.889 65 L HN 0.149 nan 8.230 nan 0.000 0.433 66 K N -0.728 119.638 120.400 -0.057 0.000 2.504 66 K HA -0.151 4.170 4.320 0.001 0.000 0.195 66 K C 1.617 178.198 176.600 -0.032 0.000 1.036 66 K CA 1.260 57.517 56.287 -0.050 0.000 0.984 66 K CB -0.244 32.231 32.500 -0.042 0.000 0.788 66 K HN 0.769 nan 8.250 nan 0.000 0.488 67 Q N -1.038 118.751 119.800 -0.019 0.000 2.350 67 Q HA 0.311 4.652 4.340 0.001 0.000 0.225 67 Q C 1.728 177.742 176.000 0.024 0.000 0.878 67 Q CA 0.251 56.065 55.803 0.019 0.000 0.935 67 Q CB 0.463 29.241 28.738 0.067 0.000 1.099 67 Q HN 0.235 nan 8.270 nan 0.000 0.527 68 A N 1.777 124.555 122.820 -0.070 0.000 1.924 68 A HA 0.122 4.443 4.320 0.001 0.000 0.211 68 A C 1.513 179.060 177.584 -0.062 0.000 1.198 68 A CA 0.345 52.309 52.037 -0.121 0.000 0.657 68 A CB 0.005 18.699 19.000 -0.510 0.000 0.852 68 A HN 0.147 nan 8.150 nan 0.000 0.454 69 K N 0.494 120.836 120.400 -0.097 0.000 3.025 69 K HA 0.087 4.408 4.320 0.001 0.000 0.260 69 K C 0.125 176.673 176.600 -0.086 0.000 1.023 69 K CA 0.186 56.402 56.287 -0.118 0.000 1.194 69 K CB -0.341 32.057 32.500 -0.170 0.000 1.094 69 K HN 0.442 nan 8.250 nan 0.000 0.460 70 N N -0.210 118.456 118.700 -0.056 0.000 2.211 70 N HA 0.113 4.854 4.740 0.001 0.000 0.216 70 N C -0.432 175.053 175.510 -0.042 0.000 1.240 70 N CA -0.066 52.956 53.050 -0.047 0.000 0.895 70 N CB 0.649 39.118 38.487 -0.030 0.000 1.102 70 N HN 0.033 nan 8.380 nan 0.000 0.498 71 L N 0.678 121.887 121.223 -0.024 0.000 2.357 71 L HA 0.398 4.739 4.340 0.001 0.000 0.273 71 L C 1.194 178.033 176.870 -0.052 0.000 1.080 71 L CA -0.377 54.454 54.840 -0.015 0.000 0.803 71 L CB 1.332 43.424 42.059 0.055 0.000 1.174 71 L HN 0.026 nan 8.230 nan 0.000 0.443 72 E N 1.170 121.315 120.200 -0.091 0.000 2.122 72 E HA 0.009 4.360 4.350 0.001 0.000 0.190 72 E C -0.093 176.456 176.600 -0.085 0.000 0.977 72 E CA 0.863 57.177 56.400 -0.144 0.000 0.820 72 E CB 0.381 29.872 29.700 -0.348 0.000 0.770 72 E HN 0.502 nan 8.360 nan 0.000 0.462 73 N N 0.500 119.129 118.700 -0.118 0.000 2.372 73 N HA 0.363 5.103 4.740 0.001 0.000 0.285 73 N C -0.687 174.715 175.510 -0.181 0.000 1.008 73 N CA -0.445 52.407 53.050 -0.329 0.000 0.880 73 N CB 1.764 39.765 38.487 -0.809 0.000 1.239 73 N HN 0.110 nan 8.380 nan 0.000 0.484 74 I N -1.376 119.174 120.570 -0.033 0.000 2.656 74 I HA 0.600 4.771 4.170 0.001 0.000 0.292 74 I C -1.052 175.289 176.117 0.372 0.000 1.144 74 I CA -0.915 60.528 61.300 0.237 0.000 1.038 74 I CB 2.031 40.266 38.000 0.393 0.000 1.244 74 I HN 0.233 nan 8.210 nan 0.000 0.420 75 I N 4.947 125.737 120.570 0.367 0.000 2.382 75 I HA 0.405 4.576 4.170 0.001 0.000 0.286 75 I C -1.219 175.081 176.117 0.304 0.000 1.002 75 I CA -0.331 61.184 61.300 0.358 0.000 1.135 75 I CB 1.597 39.760 38.000 0.273 0.000 1.288 75 I HN 0.434 nan 8.210 nan 0.000 0.448 76 F N 4.253 124.354 119.950 0.251 0.000 2.385 76 F HA 0.219 4.747 4.527 0.002 0.000 0.360 76 F C 0.699 176.576 175.800 0.128 0.000 1.122 76 F CA -0.494 57.635 58.000 0.214 0.000 1.090 76 F CB 0.894 40.003 39.000 0.182 0.000 1.150 76 F HN 0.380 nan 8.300 nan 0.000 0.472 77 D N 5.710 126.251 120.400 0.235 0.000 2.383 77 D HA 0.173 4.814 4.640 0.001 0.000 0.245 77 D C 0.218 176.670 176.300 0.253 0.000 1.263 77 D CA 0.249 54.367 54.000 0.197 0.000 0.936 77 D CB 0.060 40.937 40.800 0.127 0.000 1.053 77 D HN 0.675 nan 8.370 nan 0.000 0.507 78 R N 1.426 122.079 120.500 0.254 0.000 1.008 78 R HA -0.182 4.159 4.340 0.001 0.000 0.429 78 R C -0.987 175.498 176.300 0.308 0.000 1.364 78 R CA 0.869 57.136 56.100 0.279 0.000 1.225 78 R CB -1.313 29.155 30.300 0.280 0.000 3.501 78 R HN 0.470 nan 8.270 nan 0.000 0.510 79 T N 1.466 116.152 114.554 0.220 0.000 2.923 79 T HA 0.542 4.893 4.350 0.001 0.000 0.281 79 T C 1.605 176.415 174.700 0.184 0.000 0.995 79 T CA -0.450 61.719 62.100 0.117 0.000 0.985 79 T CB 0.894 69.751 68.868 -0.019 0.000 1.114 79 T HN 0.530 nan 8.240 nan 0.000 0.548 80 L N -0.099 121.195 121.223 0.118 0.000 2.478 80 L HA 0.242 4.583 4.340 0.001 0.000 0.223 80 L C 1.641 178.638 176.870 0.211 0.000 1.140 80 L CA 0.574 55.496 54.840 0.136 0.000 0.842 80 L CB -0.661 41.417 42.059 0.031 0.000 0.953 80 L HN 0.527 nan 8.230 nan 0.000 0.452 81 L N -0.544 120.825 121.223 0.242 0.000 2.741 81 L HA 0.147 4.488 4.340 0.001 0.000 0.237 81 L C 1.278 178.356 176.870 0.347 0.000 1.178 81 L CA 0.094 55.118 54.840 0.307 0.000 0.973 81 L CB 0.062 42.180 42.059 0.098 0.000 1.255 81 L HN 0.198 nan 8.230 nan 0.000 0.498 82 E N -0.534 119.808 120.200 0.235 0.000 2.489 82 E HA -0.046 4.305 4.350 0.001 0.000 0.204 82 E C 0.848 177.552 176.600 0.173 0.000 1.006 82 E CA -0.181 56.243 56.400 0.040 0.000 0.936 82 E CB 0.447 30.176 29.700 0.048 0.000 1.002 82 E HN 0.307 nan 8.360 nan 0.000 0.488 83 D N 1.382 121.959 120.400 0.295 0.000 2.123 83 D HA -0.123 4.518 4.640 0.001 0.000 0.196 83 D C -0.905 175.575 176.300 0.300 0.000 0.992 83 D CA 1.113 55.334 54.000 0.368 0.000 0.833 83 D CB -1.292 39.724 40.800 0.359 0.000 0.954 83 D HN 0.191 nan 8.370 nan 0.000 0.455 84 P HA -0.086 nan 4.420 nan 0.000 0.219 84 P C 1.684 179.054 177.300 0.115 0.000 1.146 84 P CA 0.671 63.846 63.100 0.124 0.000 0.808 84 P CB -0.057 31.603 31.700 -0.067 0.000 0.779 85 I N -1.976 118.619 120.570 0.043 0.000 2.151 85 I HA -0.298 3.873 4.170 0.001 0.000 0.243 85 I C 1.971 178.004 176.117 -0.141 0.000 1.080 85 I CA 1.725 62.945 61.300 -0.133 0.000 1.339 85 I CB -0.740 36.955 38.000 -0.507 0.000 1.039 85 I HN -0.104 nan 8.210 nan 0.000 0.409 86 F N -0.553 119.417 119.950 0.034 0.000 2.234 86 F HA -0.216 4.313 4.527 0.002 0.000 0.299 86 F C 2.460 178.267 175.800 0.011 0.000 1.087 86 F CA 1.119 59.155 58.000 0.059 0.000 1.340 86 F CB -0.485 38.573 39.000 0.096 0.000 1.031 86 F HN 0.058 nan 8.300 nan 0.000 0.500 87 M N 0.897 120.542 119.600 0.076 0.000 2.099 87 M HA -0.148 4.332 4.480 0.001 0.000 0.262 87 M C 2.176 178.551 176.300 0.125 0.000 1.067 87 M CA 1.672 56.914 55.300 -0.098 0.000 1.124 87 M CB -0.451 31.783 32.600 -0.611 0.000 1.353 87 M HN -0.085 nan 8.290 nan 0.000 0.410 88 K N -0.534 119.989 120.400 0.205 0.000 2.113 88 K HA -0.112 4.209 4.320 0.001 0.000 0.208 88 K C 1.603 178.248 176.600 0.075 0.000 1.047 88 K CA 1.887 58.304 56.287 0.217 0.000 0.928 88 K CB -0.754 31.854 32.500 0.180 0.000 0.716 88 K HN 0.294 nan 8.250 nan 0.000 0.446 89 V N 1.542 121.468 119.914 0.020 0.000 2.307 89 V HA -0.241 3.880 4.120 0.001 0.000 0.245 89 V C 2.054 178.145 176.094 -0.004 0.000 1.045 89 V CA 2.069 64.338 62.300 -0.051 0.000 1.024 89 V CB -0.555 31.169 31.823 -0.165 0.000 0.651 89 V HN 0.456 nan 8.190 nan 0.000 0.449 90 N N -0.991 117.751 118.700 0.070 0.000 2.244 90 N HA -0.183 4.558 4.740 0.001 0.000 0.183 90 N C 1.828 177.388 175.510 0.084 0.000 1.016 90 N CA 1.369 54.468 53.050 0.082 0.000 0.866 90 N CB -0.207 38.335 38.487 0.091 0.000 0.980 90 N HN 0.560 nan 8.380 nan 0.000 0.430 91 Y N 2.590 122.836 120.300 -0.089 0.000 2.145 91 Y HA -0.168 4.383 4.550 0.001 0.000 0.286 91 Y C 1.759 177.560 175.900 -0.166 0.000 1.145 91 Y CA 1.329 59.319 58.100 -0.184 0.000 1.148 91 Y CB -0.485 37.676 38.460 -0.498 0.000 0.981 91 Y HN -0.028 nan 8.280 nan 0.000 0.507 92 D N 0.062 120.345 120.400 -0.195 0.000 2.149 92 D HA -0.151 4.490 4.640 0.001 0.000 0.198 92 D C 1.757 177.956 176.300 -0.168 0.000 0.990 92 D CA 1.510 55.367 54.000 -0.239 0.000 0.839 92 D CB -0.327 40.383 40.800 -0.150 0.000 0.948 92 D HN 0.380 nan 8.370 nan 0.000 0.460 93 L N 0.224 121.390 121.223 -0.095 0.000 2.629 93 L HA 0.093 4.434 4.340 0.001 0.000 0.230 93 L C -0.194 176.647 176.870 -0.047 0.000 1.151 93 L CA -0.119 54.686 54.840 -0.059 0.000 0.924 93 L CB -0.389 41.658 42.059 -0.019 0.000 1.137 93 L HN -0.097 nan 8.230 nan 0.000 0.457 94 N N 0.105 118.767 118.700 -0.063 0.000 2.725 94 N HA -0.215 4.526 4.740 0.001 0.000 0.249 94 N C 0.398 175.919 175.510 0.018 0.000 1.103 94 N CA 0.701 53.735 53.050 -0.026 0.000 0.707 94 N CB -1.559 36.905 38.487 -0.039 0.000 1.043 94 N HN 0.318 nan 8.380 nan 0.000 0.553 95 N N -0.502 118.220 118.700 0.036 0.000 2.280 95 N HA 0.155 4.896 4.740 0.001 0.000 0.192 95 N C -0.407 175.156 175.510 0.089 0.000 1.109 95 N CA 0.393 53.469 53.050 0.043 0.000 0.855 95 N CB 1.039 39.536 38.487 0.017 0.000 0.974 95 N HN 0.139 nan 8.380 nan 0.000 0.482 96 V N 1.596 121.594 119.914 0.141 0.000 2.733 96 V HA 0.142 4.263 4.120 0.001 0.000 0.306 96 V C -0.738 175.520 176.094 0.275 0.000 1.084 96 V CA -1.242 61.179 62.300 0.201 0.000 0.905 96 V CB 2.422 34.345 31.823 0.167 0.000 1.010 96 V HN 0.089 nan 8.190 nan 0.000 0.424 97 D N 3.103 123.645 120.400 0.238 0.000 2.411 97 D HA 0.098 4.739 4.640 0.001 0.000 0.251 97 D C 1.035 177.505 176.300 0.282 0.000 1.201 97 D CA -0.383 53.763 54.000 0.243 0.000 0.996 97 D CB 0.743 41.638 40.800 0.158 0.000 1.101 97 D HN 0.385 nan 8.370 nan 0.000 0.504 98 Q N 0.032 120.013 119.800 0.301 0.000 2.077 98 Q HA -0.166 4.174 4.340 0.001 0.000 0.206 98 Q C 1.726 177.815 176.000 0.148 0.000 0.989 98 Q CA 2.161 58.116 55.803 0.252 0.000 0.853 98 Q CB -0.753 28.126 28.738 0.234 0.000 0.907 98 Q HN 0.702 nan 8.270 nan 0.000 0.418 99 T N 1.513 116.150 114.554 0.138 0.000 2.674 99 T HA -0.143 4.208 4.350 0.001 0.000 0.265 99 T C 1.239 176.022 174.700 0.137 0.000 1.039 99 T CA 1.601 63.769 62.100 0.113 0.000 1.150 99 T CB -0.345 68.575 68.868 0.087 0.000 0.864 99 T HN 0.339 nan 8.240 nan 0.000 0.427 100 D N -0.149 120.363 120.400 0.187 0.000 2.144 100 D HA -0.057 4.583 4.640 0.001 0.000 0.199 100 D C 1.640 178.140 176.300 0.333 0.000 0.984 100 D CA 0.761 54.951 54.000 0.316 0.000 0.834 100 D CB -0.392 40.670 40.800 0.436 0.000 0.955 100 D HN 0.410 nan 8.370 nan 0.000 0.465 101 Y N 1.587 121.889 120.300 0.002 0.000 2.145 101 Y HA -0.179 4.372 4.550 0.001 0.000 0.286 101 Y C 1.994 177.881 175.900 -0.021 0.000 1.145 101 Y CA 1.535 59.535 58.100 -0.167 0.000 1.148 101 Y CB -0.338 37.644 38.460 -0.797 0.000 0.981 101 Y HN -0.046 nan 8.280 nan 0.000 0.507 102 N N -0.820 117.900 118.700 0.034 0.000 2.104 102 N HA -0.200 4.541 4.740 0.001 0.000 0.190 102 N C 1.505 177.035 175.510 0.033 0.000 1.024 102 N CA 2.174 55.233 53.050 0.016 0.000 0.853 102 N CB -0.144 38.382 38.487 0.066 0.000 1.008 102 N HN 0.398 nan 8.380 nan 0.000 0.424 103 T N -0.137 114.479 114.554 0.103 0.000 2.746 103 T HA -0.161 4.190 4.350 0.001 0.000 0.267 103 T C 1.600 176.426 174.700 0.210 0.000 1.039 103 T CA 1.198 63.384 62.100 0.144 0.000 1.142 103 T CB -0.566 68.391 68.868 0.148 0.000 0.866 103 T HN 0.388 nan 8.240 nan 0.000 0.444 104 Y N 1.475 121.839 120.300 0.108 0.000 2.114 104 Y HA -0.049 4.502 4.550 0.001 0.000 0.284 104 Y C 2.089 178.051 175.900 0.103 0.000 1.143 104 Y CA 0.894 59.069 58.100 0.124 0.000 1.135 104 Y CB -0.481 37.930 38.460 -0.082 0.000 0.980 104 Y HN 0.134 nan 8.280 nan 0.000 0.499 105 I N 0.010 120.462 120.570 -0.196 0.000 2.286 105 I HA -0.288 3.883 4.170 0.001 0.000 0.248 105 I C 1.874 177.922 176.117 -0.115 0.000 1.115 105 I CA 1.844 62.986 61.300 -0.264 0.000 1.392 105 I CB -0.375 37.442 38.000 -0.305 0.000 1.065 105 I HN 0.276 nan 8.210 nan 0.000 0.418 106 D N 0.438 120.814 120.400 -0.039 0.000 2.117 106 D HA -0.235 4.406 4.640 0.001 0.000 0.197 106 D C 1.918 178.233 176.300 0.025 0.000 0.987 106 D CA 1.173 55.177 54.000 0.007 0.000 0.829 106 D CB -0.115 40.709 40.800 0.040 0.000 0.961 106 D HN 0.273 nan 8.370 nan 0.000 0.460 107 F N -0.179 119.722 119.950 -0.081 0.000 2.102 107 F HA -0.207 4.320 4.527 0.001 0.000 0.298 107 F C 2.032 177.763 175.800 -0.116 0.000 1.105 107 F CA 1.185 59.141 58.000 -0.074 0.000 1.239 107 F CB -0.742 38.241 39.000 -0.028 0.000 0.991 107 F HN 0.030 nan 8.300 nan 0.000 0.474 108 Y N 1.256 121.240 120.300 -0.528 0.000 2.274 108 Y HA -0.255 4.296 4.550 0.001 0.000 0.290 108 Y C 2.584 178.246 175.900 -0.396 0.000 1.145 108 Y CA 2.171 59.913 58.100 -0.597 0.000 1.203 108 Y CB -0.693 37.413 38.460 -0.590 0.000 0.984 108 Y HN 0.281 nan 8.280 nan 0.000 0.533 109 N N -0.214 118.402 118.700 -0.141 0.000 2.207 109 N HA -0.174 4.567 4.740 0.001 0.000 0.182 109 N C 1.175 176.582 175.510 -0.172 0.000 1.020 109 N CA 1.234 54.226 53.050 -0.097 0.000 0.858 109 N CB -0.211 38.262 38.487 -0.024 0.000 0.991 109 N HN 0.474 nan 8.380 nan 0.000 0.427 110 N N 0.258 118.846 118.700 -0.187 0.000 2.416 110 N HA -0.031 4.710 4.740 0.001 0.000 0.177 110 N C 1.499 176.874 175.510 -0.226 0.000 1.036 110 N CA 0.398 53.352 53.050 -0.160 0.000 0.901 110 N CB 0.640 39.071 38.487 -0.092 0.000 0.976 110 N HN 0.104 nan 8.380 nan 0.000 0.444 111 V N 0.131 119.812 119.914 -0.390 0.000 2.581 111 V HA -0.009 4.112 4.120 0.001 0.000 0.240 111 V C 2.038 177.871 176.094 -0.434 0.000 1.054 111 V CA 0.683 62.718 62.300 -0.441 0.000 1.076 111 V CB 0.524 31.905 31.823 -0.736 0.000 0.748 111 V HN -0.051 nan 8.190 nan 0.000 0.474 112 V N -0.523 119.041 119.914 -0.582 0.000 2.484 112 V HA 0.041 4.162 4.120 0.001 0.000 0.236 112 V C 1.962 177.815 176.094 -0.403 0.000 1.062 112 V CA 0.916 62.874 62.300 -0.570 0.000 1.081 112 V CB -0.332 30.893 31.823 -0.996 0.000 0.751 112 V HN 0.355 nan 8.190 nan 0.000 0.484 113 L N 0.928 121.926 121.223 -0.375 0.000 2.642 113 L HA -0.040 4.300 4.340 0.001 0.000 0.236 113 L C 0.333 177.121 176.870 -0.137 0.000 1.169 113 L CA 0.671 55.397 54.840 -0.190 0.000 0.851 113 L CB -0.428 41.595 42.059 -0.060 0.000 0.968 113 L HN 0.404 nan 8.230 nan 0.000 0.453 114 E N 1.241 121.345 120.200 -0.159 0.000 2.042 114 E HA 0.234 4.585 4.350 0.001 0.000 0.260 114 E C -0.387 176.141 176.600 -0.121 0.000 0.975 114 E CA -0.252 56.077 56.400 -0.119 0.000 0.799 114 E CB 0.200 29.834 29.700 -0.111 0.000 1.131 114 E HN 0.234 nan 8.360 nan 0.000 0.423 125 F N 1.785 121.651 119.950 -0.140 0.000 2.371 125 F HA 0.379 4.906 4.527 0.001 0.000 0.329 125 F C 1.630 177.391 175.800 -0.066 0.000 1.107 125 F CA -0.457 57.471 58.000 -0.119 0.000 1.137 125 F CB 0.683 39.559 39.000 -0.206 0.000 1.214 125 F HN 0.423 nan 8.300 nan 0.000 0.536 126 D N 1.364 121.868 120.400 0.172 0.000 2.183 126 D HA 0.115 4.756 4.640 0.001 0.000 0.205 126 D C 0.345 176.707 176.300 0.104 0.000 0.962 126 D CA 1.466 55.532 54.000 0.110 0.000 0.849 126 D CB 0.568 41.428 40.800 0.099 0.000 0.978 126 D HN 0.236 nan 8.370 nan 0.000 0.488 127 I N 0.747 121.389 120.570 0.120 0.000 2.607 127 I HA 0.136 4.307 4.170 0.001 0.000 0.290 127 I C -1.083 175.051 176.117 0.028 0.000 1.129 127 I CA -0.706 60.649 61.300 0.091 0.000 1.042 127 I CB 3.328 41.381 38.000 0.087 0.000 1.242 127 I HN -0.402 nan 8.210 nan 0.000 0.421 128 V N 7.034 126.937 119.914 -0.019 0.000 2.293 128 V HA 0.383 4.504 4.120 0.001 0.000 0.275 128 V C 0.189 176.434 176.094 0.252 0.000 1.021 128 V CA -0.430 61.799 62.300 -0.119 0.000 0.815 128 V CB 1.084 32.562 31.823 -0.575 0.000 1.025 128 V HN 0.455 nan 8.190 nan 0.000 0.448 129 I N 5.466 126.216 120.570 0.301 0.000 2.329 129 I HA 0.146 4.317 4.170 0.001 0.000 0.295 129 I C -0.194 176.231 176.117 0.514 0.000 1.109 129 I CA -0.327 61.230 61.300 0.429 0.000 1.297 129 I CB 0.028 38.239 38.000 0.351 0.000 1.433 129 I HN 0.522 nan 8.210 nan 0.000 0.509 130 Y N 8.115 128.637 120.300 0.369 0.000 2.539 130 Y HA 0.272 4.823 4.550 0.001 0.000 0.352 130 Y C -0.162 175.788 175.900 0.084 0.000 1.004 130 Y CA -1.135 57.159 58.100 0.323 0.000 1.278 130 Y CB 0.321 38.818 38.460 0.062 0.000 1.136 130 Y HN 0.383 nan 8.280 nan 0.000 0.528 131 L N 8.413 129.799 121.223 0.271 0.000 2.334 131 L HA 0.318 4.659 4.340 0.001 0.000 0.286 131 L C 0.616 177.322 176.870 -0.273 0.000 1.108 131 L CA -0.091 54.725 54.840 -0.040 0.000 0.875 131 L CB 0.072 42.145 42.059 0.025 0.000 1.246 131 L HN 0.487 nan 8.230 nan 0.000 0.439 132 R N 3.739 123.856 120.500 -0.638 0.000 2.297 132 R HA 0.666 5.007 4.340 0.001 0.000 0.308 132 R C -1.112 174.979 176.300 -0.348 0.000 1.029 132 R CA -0.357 55.280 56.100 -0.773 0.000 0.929 132 R CB 1.232 30.885 30.300 -1.078 0.000 1.046 132 R HN 0.418 nan 8.270 nan 0.000 0.461 133 V N 0.355 120.136 119.914 -0.222 0.000 3.120 133 V HA 0.405 4.525 4.120 0.001 0.000 0.303 133 V C -0.212 175.830 176.094 -0.087 0.000 1.238 133 V CA -1.187 61.030 62.300 -0.138 0.000 1.008 133 V CB 1.504 33.256 31.823 -0.119 0.000 1.064 133 V HN 0.912 nan 8.190 nan 0.000 0.434 134 S N 0.538 116.197 115.700 -0.068 0.000 2.603 134 S HA 0.273 4.743 4.470 0.001 0.000 0.268 134 S C 1.043 175.625 174.600 -0.031 0.000 1.317 134 S CA 0.512 58.690 58.200 -0.037 0.000 1.012 134 S CB 1.153 64.335 63.200 -0.030 0.000 0.926 134 S HN 0.940 nan 8.310 nan 0.000 0.539 135 T N 1.810 116.363 114.554 -0.001 0.000 2.708 135 T HA -0.092 4.259 4.350 0.001 0.000 0.266 135 T C 1.654 176.351 174.700 -0.006 0.000 1.037 135 T CA 1.545 63.657 62.100 0.019 0.000 1.146 135 T CB -0.384 68.528 68.868 0.072 0.000 0.865 135 T HN 0.650 nan 8.240 nan 0.000 0.435 136 K N 0.362 120.761 120.400 -0.002 0.000 2.209 136 K HA -0.061 4.260 4.320 0.001 0.000 0.204 136 K C 2.426 179.002 176.600 -0.040 0.000 1.048 136 K CA 1.226 57.507 56.287 -0.011 0.000 0.940 136 K CB -0.138 32.361 32.500 -0.001 0.000 0.729 136 K HN 0.301 nan 8.250 nan 0.000 0.451 137 T N 0.478 115.001 114.554 -0.051 0.000 2.851 137 T HA -0.040 4.311 4.350 0.001 0.000 0.262 137 T C 1.922 176.565 174.700 -0.095 0.000 1.043 137 T CA 1.066 63.127 62.100 -0.066 0.000 1.140 137 T CB -0.071 68.758 68.868 -0.064 0.000 0.872 137 T HN 0.262 nan 8.240 nan 0.000 0.446 138 A N 1.411 124.162 122.820 -0.114 0.000 1.877 138 A HA -0.000 4.321 4.320 0.001 0.000 0.216 138 A C 2.266 179.701 177.584 -0.249 0.000 1.186 138 A CA 1.126 53.059 52.037 -0.173 0.000 0.620 138 A CB -0.851 18.043 19.000 -0.176 0.000 0.822 138 A HN 0.489 nan 8.150 nan 0.000 0.443 139 I N 0.721 121.149 120.570 -0.238 0.000 2.194 139 I HA -0.312 3.859 4.170 0.001 0.000 0.246 139 I C 2.945 178.957 176.117 -0.174 0.000 1.093 139 I CA 1.813 62.957 61.300 -0.261 0.000 1.355 139 I CB -0.262 37.673 38.000 -0.107 0.000 1.046 139 I HN 0.551 nan 8.210 nan 0.000 0.413 140 S N 0.868 116.499 115.700 -0.115 0.000 2.399 140 S HA -0.170 4.301 4.470 0.001 0.000 0.231 140 S C 2.098 176.642 174.600 -0.093 0.000 1.022 140 S CA 0.859 59.009 58.200 -0.083 0.000 0.983 140 S CB -0.376 62.788 63.200 -0.060 0.000 0.803 140 S HN 0.403 nan 8.310 nan 0.000 0.480 141 R N 0.269 120.699 120.500 -0.116 0.000 2.153 141 R HA 0.302 4.643 4.340 0.001 0.000 0.218 141 R C 2.197 178.421 176.300 -0.126 0.000 1.072 141 R CA 1.042 57.078 56.100 -0.107 0.000 0.990 141 R CB -0.430 29.808 30.300 -0.103 0.000 0.889 141 R HN 0.460 nan 8.270 nan 0.000 0.452 142 I N 1.052 121.508 120.570 -0.189 0.000 2.179 142 I HA -0.313 3.858 4.170 0.001 0.000 0.242 142 I C 2.118 178.163 176.117 -0.119 0.000 1.088 142 I CA 1.505 62.684 61.300 -0.203 0.000 1.357 142 I CB -0.152 37.624 38.000 -0.372 0.000 1.051 142 I HN 0.063 nan 8.210 nan 0.000 0.409 143 K N 0.916 121.255 120.400 -0.102 0.000 2.103 143 K HA -0.208 4.113 4.320 0.001 0.000 0.207 143 K C 1.967 178.541 176.600 -0.043 0.000 1.048 143 K CA 1.669 57.921 56.287 -0.059 0.000 0.930 143 K CB -0.006 32.466 32.500 -0.046 0.000 0.716 143 K HN 0.438 nan 8.250 nan 0.000 0.444 144 K N -1.101 119.271 120.400 -0.047 0.000 2.348 144 K HA 0.098 4.419 4.320 0.001 0.000 0.194 144 K C 1.639 178.221 176.600 -0.030 0.000 1.052 144 K CA 0.283 56.550 56.287 -0.033 0.000 1.004 144 K CB 0.487 32.968 32.500 -0.032 0.000 0.873 144 K HN -0.082 nan 8.250 nan 0.000 0.523 145 R N 0.636 121.113 120.500 -0.038 0.000 2.435 145 R HA 0.177 4.518 4.340 0.001 0.000 0.221 145 R C 1.100 177.386 176.300 -0.023 0.000 0.885 145 R CA 0.185 56.268 56.100 -0.030 0.000 1.018 145 R CB 1.110 31.390 30.300 -0.033 0.000 1.259 145 R HN 0.213 nan 8.270 nan 0.000 0.597 146 G N 0.684 109.465 108.800 -0.032 0.000 2.546 146 G HA2 0.202 4.162 3.960 0.001 0.000 0.239 146 G HA3 0.202 4.162 3.960 0.001 0.000 0.239 146 G C -0.353 174.562 174.900 0.025 0.000 1.476 146 G CA -0.482 44.612 45.100 -0.010 0.000 1.064 146 G HN -0.043 nan 8.290 nan 0.000 0.561 147 R N -0.419 120.127 120.500 0.077 0.000 2.536 147 R HA 0.283 4.624 4.340 0.001 0.000 0.279 147 R C 1.649 177.996 176.300 0.078 0.000 1.001 147 R CA 0.132 56.314 56.100 0.136 0.000 1.027 147 R CB 1.359 31.870 30.300 0.352 0.000 1.096 147 R HN 0.595 nan 8.270 nan 0.000 0.502 148 S N 0.966 116.712 115.700 0.077 0.000 2.383 148 S HA -0.144 4.327 4.470 0.001 0.000 0.227 148 S C 1.258 175.852 174.600 -0.009 0.000 1.026 148 S CA 0.937 59.155 58.200 0.030 0.000 0.981 148 S CB -0.093 63.129 63.200 0.037 0.000 0.818 148 S HN 0.568 nan 8.310 nan 0.000 0.472 149 E N 1.856 122.061 120.200 0.009 0.000 2.160 149 E HA -0.139 4.212 4.350 0.001 0.000 0.195 149 E C 1.940 178.285 176.600 -0.425 0.000 0.991 149 E CA 1.474 57.799 56.400 -0.124 0.000 0.810 149 E CB -0.363 29.255 29.700 -0.137 0.000 0.742 149 E HN 0.737 nan 8.360 nan 0.000 0.466 150 E N 0.042 119.960 120.200 -0.470 0.000 2.338 150 E HA -0.100 4.251 4.350 0.001 0.000 0.197 150 E C 1.367 177.892 176.600 -0.125 0.000 1.007 150 E CA 0.408 56.464 56.400 -0.573 0.000 0.849 150 E CB -0.044 29.539 29.700 -0.194 0.000 0.774 150 E HN 0.291 nan 8.360 nan 0.000 0.506 151 L N 0.661 121.835 121.223 -0.082 0.000 2.610 151 L HA -0.035 4.306 4.340 0.001 0.000 0.232 151 L C 1.747 178.614 176.870 -0.004 0.000 1.149 151 L CA 0.213 55.059 54.840 0.009 0.000 0.872 151 L CB -0.028 42.029 42.059 -0.002 0.000 0.992 151 L HN 0.190 nan 8.230 nan 0.000 0.447 152 L N -0.098 121.081 121.223 -0.073 0.000 2.354 152 L HA 0.083 4.424 4.340 0.001 0.000 0.212 152 L C 1.008 177.835 176.870 -0.072 0.000 1.091 152 L CA -0.020 54.784 54.840 -0.060 0.000 0.828 152 L CB 0.185 42.212 42.059 -0.054 0.000 0.973 152 L HN 0.184 nan 8.230 nan 0.000 0.461 153 I N -1.840 118.659 120.570 -0.119 0.000 2.664 153 I HA 0.499 4.670 4.170 0.001 0.000 0.308 153 I C 0.741 176.778 176.117 -0.132 0.000 0.984 153 I CA -0.584 60.601 61.300 -0.190 0.000 1.213 153 I CB 0.016 37.770 38.000 -0.411 0.000 1.379 153 I HN -0.084 nan 8.210 nan 0.000 0.501 154 G N 2.502 111.233 108.800 -0.116 0.000 2.683 154 G HA2 0.124 4.085 3.960 0.001 0.000 0.260 154 G HA3 0.124 4.085 3.960 0.001 0.000 0.260 154 G C 0.567 175.449 174.900 -0.030 0.000 1.238 154 G CA -0.244 44.831 45.100 -0.041 0.000 0.934 154 G HN 0.791 nan 8.290 nan 0.000 0.534 155 E N -0.046 120.190 120.200 0.059 0.000 2.152 155 E HA -0.083 4.268 4.350 0.001 0.000 0.192 155 E C 2.292 178.951 176.600 0.098 0.000 0.983 155 E CA 0.906 57.394 56.400 0.147 0.000 0.818 155 E CB -0.105 29.677 29.700 0.138 0.000 0.758 155 E HN 0.594 nan 8.360 nan 0.000 0.467 156 E N 0.616 120.838 120.200 0.037 0.000 2.130 156 E HA -0.214 4.137 4.350 0.001 0.000 0.196 156 E C 1.816 178.419 176.600 0.006 0.000 0.998 156 E CA 1.035 57.447 56.400 0.021 0.000 0.806 156 E CB -0.558 29.143 29.700 0.001 0.000 0.738 156 E HN 0.380 nan 8.360 nan 0.000 0.459 157 Y N -0.713 119.472 120.300 -0.193 0.000 2.145 157 Y HA -0.250 4.301 4.550 0.002 0.000 0.286 157 Y C 1.712 177.510 175.900 -0.171 0.000 1.145 157 Y CA 1.742 59.672 58.100 -0.283 0.000 1.148 157 Y CB -0.341 37.801 38.460 -0.530 0.000 0.981 157 Y HN 0.104 nan 8.280 nan 0.000 0.507 158 W N 0.515 121.921 121.300 0.177 0.000 2.388 158 W HA -0.094 4.566 4.660 0.001 0.000 0.294 158 W C 2.305 178.821 176.519 -0.006 0.000 1.212 158 W CA 0.931 58.328 57.345 0.085 0.000 1.271 158 W CB -0.291 29.240 29.460 0.119 0.000 1.126 158 W HN 0.050 nan 8.180 nan 0.000 0.535 159 E N -0.001 120.319 120.200 0.201 0.000 2.051 159 E HA -0.184 4.167 4.350 0.001 0.000 0.192 159 E C 2.022 178.644 176.600 0.037 0.000 0.991 159 E CA 2.143 58.603 56.400 0.101 0.000 0.799 159 E CB -0.437 29.306 29.700 0.071 0.000 0.748 159 E HN 0.139 nan 8.360 nan 0.000 0.449 160 T N 1.378 115.917 114.554 -0.025 0.000 2.821 160 T HA -0.138 4.213 4.350 0.001 0.000 0.267 160 T C 1.807 176.448 174.700 -0.098 0.000 1.046 160 T CA 0.785 62.838 62.100 -0.077 0.000 1.139 160 T CB -0.179 68.612 68.868 -0.129 0.000 0.871 160 T HN 0.030 nan 8.240 nan 0.000 0.454 161 L N 1.824 122.959 121.223 -0.146 0.000 2.093 161 L HA 0.080 4.421 4.340 0.001 0.000 0.208 161 L C 1.997 178.899 176.870 0.052 0.000 1.085 161 L CA 1.536 56.309 54.840 -0.112 0.000 0.755 161 L CB -0.751 41.231 42.059 -0.128 0.000 0.904 161 L HN 0.079 nan 8.230 nan 0.000 0.435 162 N N 0.020 118.766 118.700 0.075 0.000 2.216 162 N HA -0.213 4.527 4.740 0.001 0.000 0.183 162 N C 1.896 177.476 175.510 0.117 0.000 1.017 162 N CA 1.444 54.551 53.050 0.095 0.000 0.861 162 N CB -0.113 38.419 38.487 0.075 0.000 0.986 162 N HN 0.435 nan 8.380 nan 0.000 0.428 163 K N 0.276 120.722 120.400 0.076 0.000 2.032 163 K HA -0.082 4.239 4.320 0.001 0.000 0.209 163 K C 1.554 178.202 176.600 0.080 0.000 1.048 163 K CA 1.205 57.533 56.287 0.068 0.000 0.927 163 K CB -0.124 32.395 32.500 0.031 0.000 0.712 163 K HN 0.193 nan 8.250 nan 0.000 0.441 164 N N -0.362 118.369 118.700 0.052 0.000 2.244 164 N HA -0.139 4.602 4.740 0.001 0.000 0.183 164 N C 1.766 177.311 175.510 0.059 0.000 1.016 164 N CA 1.033 54.103 53.050 0.034 0.000 0.866 164 N CB -0.155 38.310 38.487 -0.037 0.000 0.980 164 N HN 0.254 nan 8.380 nan 0.000 0.430 165 Y N 1.671 121.959 120.300 -0.021 0.000 2.181 165 Y HA -0.204 4.347 4.550 0.001 0.000 0.288 165 Y C 2.568 178.537 175.900 0.114 0.000 1.146 165 Y CA 1.435 59.517 58.100 -0.028 0.000 1.164 165 Y CB -0.119 38.235 38.460 -0.177 0.000 0.982 165 Y HN 0.047 nan 8.280 nan 0.000 0.515 166 E N 0.598 120.972 120.200 0.291 0.000 2.058 166 E HA -0.218 4.133 4.350 0.001 0.000 0.194 166 E C 1.877 178.636 176.600 0.264 0.000 0.997 166 E CA 1.927 58.510 56.400 0.306 0.000 0.801 166 E CB -0.176 29.667 29.700 0.239 0.000 0.746 166 E HN 0.505 nan 8.360 nan 0.000 0.450 167 E N -0.975 119.330 120.200 0.175 0.000 2.106 167 E HA -0.154 4.197 4.350 0.001 0.000 0.192 167 E C 1.883 178.535 176.600 0.088 0.000 0.984 167 E CA 0.883 57.345 56.400 0.103 0.000 0.806 167 E CB -0.281 29.455 29.700 0.060 0.000 0.750 167 E HN 0.318 nan 8.360 nan 0.000 0.458 168 F N 0.454 120.406 119.950 0.003 0.000 2.095 168 F HA -0.307 4.222 4.527 0.002 0.000 0.298 168 F C 2.326 178.131 175.800 0.007 0.000 1.104 168 F CA 1.738 59.736 58.000 -0.003 0.000 1.232 168 F CB -0.295 38.717 39.000 0.020 0.000 0.987 168 F HN 0.069 nan 8.300 nan 0.000 0.475 169 Y N 1.256 121.667 120.300 0.185 0.000 2.128 169 Y HA -0.265 4.285 4.550 0.001 0.000 0.284 169 Y C 2.307 178.093 175.900 -0.189 0.000 1.154 169 Y CA 2.236 60.192 58.100 -0.240 0.000 1.149 169 Y CB -0.692 37.459 38.460 -0.516 0.000 0.976 169 Y HN 0.007 nan 8.280 nan 0.000 0.505 170 K N -0.191 120.021 120.400 -0.313 0.000 2.057 170 K HA -0.207 4.114 4.320 0.001 0.000 0.207 170 K C 2.175 178.588 176.600 -0.311 0.000 1.049 170 K CA 2.000 58.070 56.287 -0.361 0.000 0.931 170 K CB -0.169 32.278 32.500 -0.088 0.000 0.714 170 K HN 0.504 nan 8.250 nan 0.000 0.440 171 Q N 0.237 119.876 119.800 -0.267 0.000 2.123 171 Q HA -0.076 4.265 4.340 0.001 0.000 0.199 171 Q C 0.227 176.012 176.000 -0.359 0.000 0.966 171 Q CA 0.248 55.876 55.803 -0.292 0.000 0.845 171 Q CB -0.008 28.545 28.738 -0.309 0.000 0.907 171 Q HN 0.218 nan 8.270 nan 0.000 0.439 172 N N 0.265 118.719 118.700 -0.410 0.000 2.669 172 N HA -0.179 4.562 4.740 0.001 0.000 0.266 172 N C 0.087 175.296 175.510 -0.502 0.000 1.024 172 N CA 0.205 53.036 53.050 -0.366 0.000 0.766 172 N CB -0.855 37.560 38.487 -0.120 0.000 0.898 172 N HN 0.071 nan 8.380 nan 0.000 0.548 173 V N 0.303 119.741 119.914 -0.793 0.000 2.594 173 V HA -0.208 3.913 4.120 0.001 0.000 0.253 173 V C 1.332 176.980 176.094 -0.744 0.000 1.069 173 V CA 1.929 63.748 62.300 -0.802 0.000 1.082 173 V CB -0.526 30.675 31.823 -1.037 0.000 0.680 173 V HN 0.613 nan 8.190 nan 0.000 0.469 174 Y N -1.295 118.714 120.300 -0.486 0.000 2.458 174 Y HA 0.282 4.833 4.550 0.002 0.000 0.256 174 Y C 1.037 176.776 175.900 -0.269 0.000 1.159 174 Y CA -0.059 57.814 58.100 -0.377 0.000 1.261 174 Y CB 0.231 38.411 38.460 -0.467 0.000 1.119 174 Y HN 0.250 nan 8.280 nan 0.000 0.524 175 D N 0.530 120.816 120.400 -0.190 0.000 2.716 175 D HA -0.219 4.422 4.640 0.001 0.000 0.239 175 D C -0.440 175.908 176.300 0.081 0.000 1.125 175 D CA 0.311 54.280 54.000 -0.053 0.000 0.681 175 D CB -1.428 39.368 40.800 -0.007 0.000 1.070 175 D HN 0.306 nan 8.370 nan 0.000 0.432 176 F N -0.377 119.492 119.950 -0.136 0.000 2.563 176 F HA 0.201 4.729 4.527 0.001 0.000 0.363 176 F C -1.044 174.599 175.800 -0.262 0.000 1.123 176 F CA -1.859 55.951 58.000 -0.318 0.000 1.307 176 F CB 0.512 38.988 39.000 -0.873 0.000 1.115 176 F HN -0.023 nan 8.300 nan 0.000 0.592 177 P HA 0.096 nan 4.420 nan 0.000 0.252 177 P C -0.757 176.611 177.300 0.114 0.000 1.727 177 P CA 0.107 63.255 63.100 0.080 0.000 1.134 177 P CB -0.536 31.214 31.700 0.083 0.000 1.876 178 F N 2.144 122.243 119.950 0.248 0.000 2.471 178 F HA 0.287 4.815 4.527 0.001 0.000 0.353 178 F C 0.759 176.784 175.800 0.375 0.000 1.113 178 F CA -0.184 58.000 58.000 0.306 0.000 1.262 178 F CB 0.496 39.730 39.000 0.390 0.000 1.146 178 F HN 0.147 nan 8.300 nan 0.000 0.578 179 F N 4.477 124.708 119.950 0.469 0.000 2.577 179 F HA 0.489 5.017 4.527 0.001 0.000 0.344 179 F C -1.264 174.696 175.800 0.265 0.000 1.145 179 F CA -1.025 57.154 58.000 0.298 0.000 0.996 179 F CB 0.536 39.656 39.000 0.199 0.000 1.248 179 F HN 0.046 nan 8.300 nan 0.000 0.447 180 V N 6.329 126.049 119.914 -0.324 0.000 2.530 180 V HA 0.408 4.528 4.120 0.001 0.000 0.282 180 V C -0.162 175.528 176.094 -0.674 0.000 1.048 180 V CA -0.507 61.552 62.300 -0.402 0.000 0.997 180 V CB 0.951 32.588 31.823 -0.310 0.000 0.987 180 V HN 0.526 nan 8.190 nan 0.000 0.477 181 V N 3.404 123.035 119.914 -0.472 0.000 2.540 181 V HA 0.318 4.439 4.120 0.001 0.000 0.302 181 V C -0.254 175.662 176.094 -0.296 0.000 1.035 181 V CA -0.696 61.392 62.300 -0.353 0.000 0.873 181 V CB 2.022 33.737 31.823 -0.180 0.000 0.992 181 V HN 0.935 nan 8.190 nan 0.000 0.428 182 D N 4.010 124.273 120.400 -0.227 0.000 2.359 182 D HA 0.294 4.935 4.640 0.001 0.000 0.250 182 D C 0.798 177.011 176.300 -0.145 0.000 1.264 182 D CA 0.126 54.011 54.000 -0.191 0.000 0.911 182 D CB 1.520 42.236 40.800 -0.140 0.000 1.056 182 D HN 0.655 nan 8.370 nan 0.000 0.499 183 A N 4.414 127.137 122.820 -0.161 0.000 2.278 183 A HA 0.014 4.335 4.320 0.001 0.000 0.212 183 A C 1.674 179.202 177.584 -0.093 0.000 1.213 183 A CA -0.016 51.953 52.037 -0.114 0.000 0.840 183 A CB -0.076 18.853 19.000 -0.118 0.000 0.866 183 A HN 0.516 nan 8.150 nan 0.000 0.489 184 E N 0.058 120.201 120.200 -0.094 0.000 2.268 184 E HA -0.024 4.327 4.350 0.001 0.000 0.195 184 E C 0.406 176.972 176.600 -0.057 0.000 0.995 184 E CA 0.285 56.642 56.400 -0.073 0.000 0.836 184 E CB -0.185 29.473 29.700 -0.070 0.000 0.763 184 E HN 0.639 nan 8.360 nan 0.000 0.491 185 L N 2.487 123.676 121.223 -0.056 0.000 2.464 185 L HA 0.018 4.359 4.340 0.001 0.000 0.264 185 L C 0.795 177.644 176.870 -0.035 0.000 1.199 185 L CA -0.758 54.057 54.840 -0.041 0.000 0.818 185 L CB 0.167 42.203 42.059 -0.038 0.000 1.102 185 L HN -0.013 nan 8.230 nan 0.000 0.473 186 D N 0.517 120.902 120.400 -0.026 0.000 2.363 186 D HA 0.016 4.657 4.640 0.001 0.000 0.240 186 D C 0.966 177.256 176.300 -0.017 0.000 1.236 186 D CA -0.510 53.477 54.000 -0.022 0.000 0.927 186 D CB 0.679 41.468 40.800 -0.017 0.000 1.150 186 D HN 0.156 nan 8.370 nan 0.000 0.458 187 V N 0.725 120.630 119.914 -0.015 0.000 2.261 187 V HA -0.253 3.868 4.120 0.001 0.000 0.246 187 V C 2.461 178.554 176.094 -0.002 0.000 1.047 187 V CA 2.045 64.340 62.300 -0.009 0.000 1.015 187 V CB -0.783 31.034 31.823 -0.009 0.000 0.642 187 V HN 0.566 nan 8.190 nan 0.000 0.446 188 K N -0.092 120.306 120.400 -0.003 0.000 2.089 188 K HA -0.216 4.105 4.320 0.001 0.000 0.210 188 K C 2.159 178.762 176.600 0.005 0.000 1.048 188 K CA 2.101 58.388 56.287 -0.000 0.000 0.926 188 K CB -0.538 31.960 32.500 -0.002 0.000 0.714 188 K HN 0.504 nan 8.250 nan 0.000 0.448 189 T N 1.327 115.882 114.554 0.003 0.000 2.904 189 T HA -0.116 4.235 4.350 0.001 0.000 0.267 189 T C 1.848 176.558 174.700 0.017 0.000 1.059 189 T CA 1.024 63.128 62.100 0.007 0.000 1.137 189 T CB -0.048 68.820 68.868 -0.001 0.000 0.879 189 T HN 0.296 nan 8.240 nan 0.000 0.467 190 Q N 0.286 120.093 119.800 0.013 0.000 2.050 190 Q HA -0.054 4.286 4.340 0.001 0.000 0.202 190 Q C 2.343 178.374 176.000 0.053 0.000 0.980 190 Q CA 1.072 56.891 55.803 0.027 0.000 0.840 190 Q CB -0.252 28.493 28.738 0.012 0.000 0.898 190 Q HN 0.390 nan 8.270 nan 0.000 0.424 191 I N 1.340 121.931 120.570 0.036 0.000 2.163 191 I HA -0.261 3.910 4.170 0.001 0.000 0.243 191 I C 2.022 178.161 176.117 0.036 0.000 1.085 191 I CA 1.647 62.967 61.300 0.034 0.000 1.347 191 I CB -1.199 36.809 38.000 0.015 0.000 1.044 191 I HN 0.305 nan 8.210 nan 0.000 0.408 192 E N 0.623 120.841 120.200 0.031 0.000 2.110 192 E HA -0.182 4.169 4.350 0.001 0.000 0.193 192 E C 2.443 179.073 176.600 0.050 0.000 0.988 192 E CA 0.894 57.311 56.400 0.029 0.000 0.804 192 E CB -0.131 29.582 29.700 0.022 0.000 0.745 192 E HN 0.427 nan 8.360 nan 0.000 0.458 193 L N 0.657 121.929 121.223 0.081 0.000 1.994 193 L HA -0.208 4.133 4.340 0.001 0.000 0.208 193 L C 2.462 179.440 176.870 0.180 0.000 1.071 193 L CA 1.076 56.004 54.840 0.146 0.000 0.745 193 L CB -0.361 41.802 42.059 0.172 0.000 0.892 193 L HN 0.150 nan 8.230 nan 0.000 0.431 194 I N -0.927 119.753 120.570 0.183 0.000 2.163 194 I HA -0.336 3.835 4.170 0.001 0.000 0.243 194 I C 2.544 178.666 176.117 0.008 0.000 1.085 194 I CA 1.236 62.623 61.300 0.144 0.000 1.347 194 I CB -0.263 37.824 38.000 0.145 0.000 1.044 194 I HN 0.297 nan 8.210 nan 0.000 0.408 195 M N -0.024 119.581 119.600 0.008 0.000 2.229 195 M HA -0.136 4.344 4.480 0.001 0.000 0.264 195 M C 1.935 178.213 176.300 -0.037 0.000 1.063 195 M CA 1.469 56.753 55.300 -0.026 0.000 1.114 195 M CB -1.450 31.137 32.600 -0.022 0.000 1.387 195 M HN 0.292 nan 8.290 nan 0.000 0.420 196 N N 0.441 119.128 118.700 -0.022 0.000 2.244 196 N HA -0.147 4.594 4.740 0.001 0.000 0.183 196 N C 1.694 177.161 175.510 -0.072 0.000 1.016 196 N CA 0.987 54.021 53.050 -0.027 0.000 0.866 196 N CB -0.102 38.388 38.487 0.005 0.000 0.980 196 N HN 0.242 nan 8.380 nan 0.000 0.430 197 K N 1.361 121.673 120.400 -0.146 0.000 2.167 197 K HA 0.115 4.436 4.320 0.001 0.000 0.203 197 K C 1.883 178.347 176.600 -0.227 0.000 1.052 197 K CA 0.600 56.702 56.287 -0.309 0.000 0.956 197 K CB -0.218 31.782 32.500 -0.834 0.000 0.735 197 K HN 0.086 nan 8.250 nan 0.000 0.451 198 L N 0.625 121.755 121.223 -0.156 0.000 2.291 198 L HA -0.001 4.340 4.340 0.001 0.000 0.214 198 L C 1.095 177.930 176.870 -0.058 0.000 1.120 198 L CA 0.715 55.501 54.840 -0.090 0.000 0.799 198 L CB -0.266 41.753 42.059 -0.065 0.000 0.925 198 L HN 0.206 nan 8.230 nan 0.000 0.446 199 N N 0.368 119.032 118.700 -0.059 0.000 2.441 199 N HA 0.020 4.761 4.740 0.001 0.000 0.225 199 N C -0.192 175.299 175.510 -0.032 0.000 1.208 199 N CA 0.157 53.183 53.050 -0.039 0.000 0.847 199 N CB 0.251 38.718 38.487 -0.033 0.000 1.121 199 N HN 0.338 nan 8.380 nan 0.000 0.479 200 S N 0.000 115.677 115.700 -0.038 0.000 2.498 200 S HA 0.000 4.471 4.470 0.001 0.000 0.327 200 S CA 0.000 58.184 58.200 -0.026 0.000 1.107 200 S CB 0.000 63.183 63.200 -0.028 0.000 0.593 200 S HN 0.000 nan 8.310 nan 0.000 0.517