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 3hkj_1_E DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK ETWXGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSA DATA SEQUENCE GAXGcRXGKY GFYTHVFRLK KWIQKVIDQF G VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.131 176.117 0.023 0.000 1.063 16 I CA 0.000 61.318 61.300 0.030 0.000 1.566 16 I CB 0.000 38.007 38.000 0.011 0.000 1.214 17 V N 5.620 125.553 119.914 0.031 0.000 2.435 17 V HA 0.566 4.686 4.120 -0.001 0.000 0.290 17 V C 0.198 176.307 176.094 0.024 0.000 1.030 17 V CA -0.387 61.922 62.300 0.016 0.000 0.881 17 V CB 1.524 33.355 31.823 0.013 0.000 0.983 17 V HN 0.825 nan 8.190 nan 0.000 0.445 18 E N 1.883 122.085 120.200 0.004 0.000 2.694 18 E HA -0.169 4.180 4.350 -0.001 0.000 0.272 18 E C 0.467 177.080 176.600 0.021 0.000 1.040 18 E CA 1.040 57.444 56.400 0.008 0.000 0.809 18 E CB -1.242 28.471 29.700 0.021 0.000 1.389 18 E HN 0.984 nan 8.360 nan 0.000 0.413 19 G N -0.358 108.450 108.800 0.013 0.000 2.890 19 G HA2 0.755 4.714 3.960 -0.001 0.000 0.189 19 G HA3 0.755 4.714 3.960 -0.001 0.000 0.189 19 G C -0.048 174.851 174.900 -0.001 0.000 1.342 19 G CA 0.431 45.538 45.100 0.012 0.000 1.026 19 G HN 0.497 nan 8.290 nan 0.000 0.579 20 S N -1.480 114.214 115.700 -0.010 0.000 2.643 20 S HA 0.455 4.924 4.470 -0.001 0.000 0.270 20 S C -1.922 172.667 174.600 -0.019 0.000 1.166 20 S CA -0.847 57.348 58.200 -0.009 0.000 0.815 20 S CB 1.611 64.810 63.200 -0.001 0.000 1.139 20 S HN 0.341 nan 8.310 nan 0.000 0.472 21 D N 1.518 121.916 120.400 -0.003 0.000 2.455 21 D HA 0.544 5.183 4.640 -0.001 0.000 0.241 21 D C 0.471 176.787 176.300 0.027 0.000 1.138 21 D CA 0.558 54.565 54.000 0.012 0.000 0.877 21 D CB 0.824 41.654 40.800 0.051 0.000 1.187 21 D HN 0.877 nan 8.370 nan 0.000 0.451 22 A N 2.614 125.458 122.820 0.041 0.000 2.322 22 A HA 0.294 4.613 4.320 -0.001 0.000 0.269 22 A C 0.391 178.024 177.584 0.081 0.000 1.094 22 A CA -0.468 51.584 52.037 0.025 0.000 0.807 22 A CB 0.379 19.360 19.000 -0.031 0.000 1.047 22 A HN 0.561 nan 8.150 nan 0.000 0.487 23 E N 0.508 120.694 120.200 -0.024 0.000 2.318 23 E HA 0.282 4.631 4.350 -0.001 0.000 0.265 23 E C -0.382 176.136 176.600 -0.137 0.000 1.069 23 E CA -0.714 55.642 56.400 -0.073 0.000 0.893 23 E CB 0.666 30.324 29.700 -0.070 0.000 1.076 23 E HN 0.464 nan 8.360 nan 0.000 0.414 24 I N 2.036 122.490 120.570 -0.194 0.000 2.662 24 I HA 0.009 4.178 4.170 -0.001 0.000 0.285 24 I C 1.400 177.457 176.117 -0.100 0.000 1.161 24 I CA 0.913 62.111 61.300 -0.170 0.000 1.415 24 I CB -0.733 37.200 38.000 -0.111 0.000 1.385 24 I HN 0.894 nan 8.210 nan 0.000 0.552 25 G N 5.445 114.205 108.800 -0.068 0.000 2.160 25 G HA2 -0.337 3.622 3.960 -0.001 0.000 0.251 25 G HA3 -0.337 3.622 3.960 -0.001 0.000 0.251 25 G C 0.872 175.598 174.900 -0.290 0.000 1.008 25 G CA 0.590 45.591 45.100 -0.166 0.000 0.724 25 G HN 0.639 nan 8.290 nan 0.000 0.514 26 M N -0.166 119.266 119.600 -0.281 0.000 2.288 26 M HA 0.280 4.759 4.480 -0.001 0.000 0.266 26 M C 1.521 177.460 176.300 -0.602 0.000 1.072 26 M CA 1.884 56.973 55.300 -0.351 0.000 1.132 26 M CB 0.382 32.842 32.600 -0.232 0.000 1.386 26 M HN 0.397 nan 8.290 nan 0.000 0.432 27 S N 0.795 116.116 115.700 -0.632 0.000 2.204 27 S HA 0.332 4.801 4.470 -0.001 0.000 0.178 27 S C -1.901 172.096 174.600 -1.005 0.000 1.493 27 S CA -1.433 56.192 58.200 -0.959 0.000 1.266 27 S CB 0.400 63.306 63.200 -0.489 0.000 1.232 27 S HN 0.238 nan 8.310 nan 0.000 0.406 28 P HA -0.051 nan 4.420 nan 0.000 0.223 28 P C 0.690 177.786 177.300 -0.340 0.000 1.144 28 P CA 0.874 63.633 63.100 -0.569 0.000 0.783 28 P CB -0.285 31.142 31.700 -0.456 0.000 0.771 29 W N -0.933 120.371 121.300 0.008 0.000 3.278 29 W HA 0.426 5.086 4.660 -0.000 0.000 0.308 29 W C 0.639 177.202 176.519 0.073 0.000 1.253 29 W CA -0.720 56.643 57.345 0.030 0.000 1.759 29 W CB -1.509 27.955 29.460 0.007 0.000 1.093 29 W HN -0.165 nan 8.180 nan 0.000 0.648 30 Q N 2.249 122.073 119.800 0.041 0.000 2.300 30 Q HA 0.289 4.628 4.340 -0.001 0.000 0.280 30 Q C -0.751 175.404 176.000 0.259 0.000 1.033 30 Q CA 0.340 56.232 55.803 0.149 0.000 0.903 30 Q CB 0.865 29.585 28.738 -0.031 0.000 1.195 30 Q HN 0.121 nan 8.270 nan 0.000 0.386 31 V N 5.605 125.709 119.914 0.316 0.000 2.769 31 V HA 0.451 4.570 4.120 -0.001 0.000 0.312 31 V C -0.437 175.885 176.094 0.380 0.000 1.061 31 V CA -0.882 61.606 62.300 0.313 0.000 0.931 31 V CB 2.005 33.975 31.823 0.244 0.000 1.010 31 V HN 0.934 nan 8.190 nan 0.000 0.433 32 M N 4.741 124.504 119.600 0.272 0.000 2.149 32 M HA 0.512 4.991 4.480 -0.001 0.000 0.342 32 M C -1.608 174.778 176.300 0.143 0.000 1.068 32 M CA -0.887 54.517 55.300 0.172 0.000 0.991 32 M CB 1.180 33.670 32.600 -0.182 0.000 1.596 32 M HN 0.541 nan 8.290 nan 0.000 0.439 33 L N 6.697 128.009 121.223 0.149 0.000 2.295 33 L HA 0.397 4.736 4.340 -0.001 0.000 0.288 33 L C -1.736 175.206 176.870 0.119 0.000 1.079 33 L CA 0.276 55.189 54.840 0.121 0.000 0.830 33 L CB 0.101 42.214 42.059 0.088 0.000 1.200 33 L HN 0.631 nan 8.230 nan 0.000 0.438 34 F N 5.224 125.154 119.950 -0.033 0.000 2.411 34 F HA 0.502 5.028 4.527 -0.001 0.000 0.352 34 F C 0.683 176.455 175.800 -0.045 0.000 1.123 34 F CA -0.510 57.456 58.000 -0.056 0.000 1.044 34 F CB 0.776 39.726 39.000 -0.084 0.000 1.135 34 F HN 0.601 nan 8.300 nan 0.000 0.461 35 R N 2.304 122.588 120.500 -0.361 0.000 2.811 35 R HA 0.287 4.626 4.340 -0.001 0.000 0.237 35 R C -0.251 175.952 176.300 -0.161 0.000 1.231 35 R CA -0.435 55.532 56.100 -0.221 0.000 1.070 35 R CB 0.625 30.771 30.300 -0.257 0.000 1.126 35 R HN 0.620 nan 8.270 nan 0.000 0.540 36 S N 1.564 117.248 115.700 -0.028 0.000 2.465 36 S HA 0.191 4.660 4.470 -0.001 0.000 0.280 36 S C -1.971 172.596 174.600 -0.054 0.000 1.232 36 S CA -1.426 56.753 58.200 -0.036 0.000 1.066 36 S CB 0.372 63.563 63.200 -0.015 0.000 0.929 36 S HN 0.375 nan 8.310 nan 0.000 0.494 37 P HA 0.081 nan 4.420 nan 0.000 0.271 37 P C -0.800 176.418 177.300 -0.138 0.000 1.220 37 P CA -0.298 62.758 63.100 -0.075 0.000 0.768 37 P CB 0.376 32.035 31.700 -0.068 0.000 0.848 38 Q N 2.610 122.349 119.800 -0.102 0.000 2.264 38 Q HA 0.021 4.360 4.340 -0.001 0.000 0.296 38 Q C 0.504 176.248 176.000 -0.427 0.000 1.103 38 Q CA 1.012 56.702 55.803 -0.188 0.000 0.967 38 Q CB 0.032 28.857 28.738 0.144 0.000 1.090 38 Q HN 0.584 nan 8.270 nan 0.000 0.379 39 E N 1.296 120.936 120.200 -0.933 0.000 2.409 39 E HA 0.279 4.628 4.350 -0.001 0.000 0.280 39 E C -1.601 174.528 176.600 -0.784 0.000 1.079 39 E CA -1.014 54.988 56.400 -0.663 0.000 0.840 39 E CB 0.485 29.998 29.700 -0.313 0.000 1.309 39 E HN 0.308 nan 8.360 nan 0.000 0.447 40 L N 2.398 123.389 121.223 -0.386 0.000 2.410 40 L HA 0.181 4.520 4.340 -0.001 0.000 0.273 40 L C -0.210 176.573 176.870 -0.147 0.000 1.144 40 L CA 0.071 54.788 54.840 -0.204 0.000 0.863 40 L CB 0.460 42.483 42.059 -0.060 0.000 1.140 40 L HN 0.801 nan 8.230 nan 0.000 0.463 41 L N 3.664 124.824 121.223 -0.104 0.000 2.194 41 L HA 0.188 4.528 4.340 -0.001 0.000 0.197 41 L C 0.355 177.223 176.870 -0.003 0.000 1.106 41 L CA 0.556 55.358 54.840 -0.064 0.000 0.785 41 L CB 0.494 42.517 42.059 -0.060 0.000 0.960 41 L HN 0.685 nan 8.230 nan 0.000 0.465 42 c N -2.230 116.390 118.600 0.035 0.000 3.335 42 c HA 0.667 5.237 4.570 -0.001 0.000 0.356 42 c C 0.447 174.629 174.090 0.152 0.000 1.570 42 c CA -0.763 55.610 56.329 0.072 0.000 1.271 42 c CB 1.077 43.592 42.510 0.009 0.000 1.873 42 c HN 0.555 nan 8.230 nan 0.000 0.439 43 G N -0.277 108.628 108.800 0.176 0.000 2.531 43 G HA2 0.861 4.820 3.960 -0.001 0.000 0.313 43 G HA3 0.861 4.820 3.960 -0.001 0.000 0.313 43 G C -0.747 174.274 174.900 0.202 0.000 1.238 43 G CA 0.408 45.655 45.100 0.244 0.000 0.994 43 G HN 1.587 nan 8.290 nan 0.000 0.493 44 A N -1.105 121.855 122.820 0.233 0.000 2.438 44 A HA 0.840 5.160 4.320 -0.001 0.000 0.301 44 A C -0.486 177.248 177.584 0.250 0.000 1.101 44 A CA 0.232 52.400 52.037 0.218 0.000 0.621 44 A CB 0.848 19.967 19.000 0.197 0.000 1.350 44 A HN 2.210 nan 8.150 nan 0.000 0.496 45 S N -0.886 114.963 115.700 0.248 0.000 2.556 45 S HA 0.681 5.150 4.470 -0.001 0.000 0.271 45 S C -1.435 173.323 174.600 0.264 0.000 1.135 45 S CA -0.541 57.826 58.200 0.279 0.000 0.858 45 S CB 1.434 64.791 63.200 0.261 0.000 1.114 45 S HN 1.877 nan 8.310 nan 0.000 0.468 46 L N 3.134 124.531 121.223 0.289 0.000 2.261 46 L HA 0.559 4.899 4.340 -0.001 0.000 0.289 46 L C 0.542 177.539 176.870 0.210 0.000 1.059 46 L CA -0.426 54.569 54.840 0.258 0.000 0.816 46 L CB 0.433 42.643 42.059 0.252 0.000 1.191 46 L HN 0.860 nan 8.230 nan 0.000 0.431 47 I N 0.684 121.378 120.570 0.207 0.000 4.070 47 I HA 0.390 4.559 4.170 -0.001 0.000 0.328 47 I C 0.655 176.870 176.117 0.162 0.000 1.298 47 I CA 0.056 61.440 61.300 0.140 0.000 1.173 47 I CB 0.417 38.495 38.000 0.131 0.000 1.051 47 I HN 0.557 nan 8.210 nan 0.000 0.409 48 S N 1.014 116.874 115.700 0.268 0.000 2.790 48 S HA 0.236 4.705 4.470 -0.001 0.000 0.292 48 S C -0.529 174.321 174.600 0.418 0.000 1.197 48 S CA 0.045 58.448 58.200 0.338 0.000 0.851 48 S CB 1.314 64.766 63.200 0.419 0.000 1.217 48 S HN 0.446 nan 8.310 nan 0.000 0.526 49 D N 0.026 120.657 120.400 0.385 0.000 2.339 49 D HA 0.156 4.795 4.640 -0.001 0.000 0.217 49 D C 0.932 177.316 176.300 0.139 0.000 1.050 49 D CA 0.096 54.243 54.000 0.246 0.000 0.856 49 D CB 0.069 40.824 40.800 -0.076 0.000 0.922 49 D HN 0.411 nan 8.370 nan 0.000 0.518 50 R N -1.522 119.076 120.500 0.165 0.000 2.551 50 R HA 0.188 4.527 4.340 -0.001 0.000 0.316 50 R C -0.968 175.191 176.300 -0.235 0.000 0.934 50 R CA -0.396 55.669 56.100 -0.058 0.000 1.117 50 R CB 0.715 30.956 30.300 -0.098 0.000 1.626 50 R HN -0.051 nan 8.270 nan 0.000 0.513 51 W N 0.522 121.911 121.300 0.148 0.000 2.600 51 W HA 0.526 5.185 4.660 -0.001 0.000 0.325 51 W C -0.785 175.820 176.519 0.143 0.000 1.034 51 W CA -0.721 56.707 57.345 0.138 0.000 1.226 51 W CB 1.942 31.472 29.460 0.117 0.000 1.379 51 W HN -0.337 nan 8.180 nan 0.000 0.466 52 V N 4.870 125.014 119.914 0.383 0.000 2.555 52 V HA 0.452 4.572 4.120 -0.001 0.000 0.302 52 V C -0.771 175.508 176.094 0.309 0.000 1.038 52 V CA -1.035 61.443 62.300 0.296 0.000 0.887 52 V CB 1.608 33.562 31.823 0.218 0.000 0.991 52 V HN 0.340 nan 8.190 nan 0.000 0.434 53 L N 4.212 125.595 121.223 0.267 0.000 2.325 53 L HA 0.889 5.228 4.340 -0.001 0.000 0.278 53 L C -0.022 176.980 176.870 0.220 0.000 1.023 53 L CA 0.884 55.876 54.840 0.253 0.000 0.811 53 L CB 1.913 44.110 42.059 0.230 0.000 1.249 53 L HN 0.875 nan 8.230 nan 0.000 0.431 54 T N 2.444 117.119 114.554 0.202 0.000 2.648 54 T HA 0.798 5.148 4.350 -0.001 0.000 0.304 54 T C -1.533 173.232 174.700 0.108 0.000 1.312 54 T CA -0.005 62.184 62.100 0.148 0.000 1.023 54 T CB 1.002 69.939 68.868 0.115 0.000 1.612 54 T HN 0.858 nan 8.240 nan 0.000 0.487 55 A N 0.564 123.409 122.820 0.041 0.000 2.310 55 A HA 0.752 5.072 4.320 -0.001 0.000 0.299 55 A C 1.431 178.947 177.584 -0.113 0.000 1.147 55 A CA 0.262 52.298 52.037 -0.001 0.000 0.818 55 A CB 0.463 19.477 19.000 0.023 0.000 1.096 55 A HN 1.203 nan 8.150 nan 0.000 0.495 56 A N 1.394 124.094 122.820 -0.199 0.000 1.902 56 A HA -0.167 4.152 4.320 -0.001 0.000 0.217 56 A C 1.839 179.219 177.584 -0.340 0.000 1.181 56 A CA 1.827 53.590 52.037 -0.458 0.000 0.623 56 A CB -1.060 17.224 19.000 -1.194 0.000 0.818 56 A HN 1.135 nan 8.150 nan 0.000 0.443 57 H N -1.262 117.709 119.070 -0.164 0.000 2.543 57 H HA -0.106 4.450 4.556 -0.001 0.000 0.286 57 H C 1.774 177.124 175.328 0.036 0.000 1.037 57 H CA 1.489 57.585 56.048 0.079 0.000 1.250 57 H CB -0.841 29.022 29.762 0.168 0.000 1.373 57 H HN 0.424 nan 8.280 nan 0.000 0.580 58 c N 1.033 119.330 118.600 -0.504 0.000 2.446 58 c HA 0.197 4.766 4.570 -0.001 0.000 0.279 58 c C 1.593 175.598 174.090 -0.141 0.000 1.366 58 c CA -0.171 55.944 56.329 -0.357 0.000 1.763 58 c CB -0.610 41.723 42.510 -0.295 0.000 1.929 58 c HN 0.331 nan 8.230 nan 0.000 0.509 59 L N 0.242 121.402 121.223 -0.104 0.000 2.365 59 L HA 0.455 4.795 4.340 -0.001 0.000 0.267 59 L C 0.641 177.495 176.870 -0.027 0.000 1.033 59 L CA -0.124 54.685 54.840 -0.051 0.000 0.802 59 L CB 0.856 42.894 42.059 -0.035 0.000 1.267 59 L HN 0.112 nan 8.230 nan 0.000 0.457 60 T N -3.647 110.892 114.554 -0.025 0.000 2.944 60 T HA 0.255 4.604 4.350 -0.001 0.000 0.284 60 T C 0.723 175.405 174.700 -0.030 0.000 1.010 60 T CA -0.642 61.441 62.100 -0.028 0.000 1.025 60 T CB 1.531 70.382 68.868 -0.029 0.000 1.079 60 T HN 0.567 nan 8.240 nan 0.000 0.516 61 E N 0.601 120.777 120.200 -0.041 0.000 2.253 61 E HA -0.178 4.171 4.350 -0.001 0.000 0.202 61 E C 1.747 178.328 176.600 -0.031 0.000 1.014 61 E CA 1.452 57.826 56.400 -0.043 0.000 0.823 61 E CB -0.156 29.504 29.700 -0.066 0.000 0.736 61 E HN 0.541 nan 8.360 nan 0.000 0.478 62 N N 0.106 118.789 118.700 -0.028 0.000 2.424 62 N HA -0.052 4.687 4.740 -0.001 0.000 0.178 62 N C 0.370 175.872 175.510 -0.013 0.000 1.060 62 N CA 0.484 53.521 53.050 -0.022 0.000 0.901 62 N CB 0.306 38.778 38.487 -0.024 0.000 0.979 62 N HN 0.197 nan 8.380 nan 0.000 0.451 63 D N 0.176 120.568 120.400 -0.013 0.000 2.347 63 D HA 0.011 4.650 4.640 -0.001 0.000 0.215 63 D C 0.472 176.774 176.300 0.004 0.000 0.976 63 D CA 0.473 54.467 54.000 -0.010 0.000 0.884 63 D CB 0.737 41.525 40.800 -0.020 0.000 0.915 63 D HN 0.112 nan 8.370 nan 0.000 0.526 64 L N 0.112 121.342 121.223 0.011 0.000 2.256 64 L HA 0.585 4.924 4.340 -0.001 0.000 0.261 64 L C 0.021 176.922 176.870 0.051 0.000 1.022 64 L CA -0.857 54.006 54.840 0.038 0.000 0.828 64 L CB 1.292 43.368 42.059 0.030 0.000 1.374 64 L HN -0.210 nan 8.230 nan 0.000 0.436 65 L N 0.391 121.668 121.223 0.090 0.000 2.469 65 L HA 0.722 5.061 4.340 -0.001 0.000 0.256 65 L C -0.964 175.954 176.870 0.080 0.000 1.006 65 L CA -1.051 53.828 54.840 0.064 0.000 0.832 65 L CB 2.671 44.759 42.059 0.048 0.000 1.421 65 L HN 0.380 nan 8.230 nan 0.000 0.410 66 V N -0.758 119.183 119.914 0.045 0.000 2.444 66 V HA 0.622 4.742 4.120 -0.001 0.000 0.294 66 V C -0.634 175.479 176.094 0.032 0.000 1.022 66 V CA -0.675 61.664 62.300 0.064 0.000 0.850 66 V CB 1.524 33.394 31.823 0.078 0.000 0.992 66 V HN 0.726 nan 8.190 nan 0.000 0.426 67 R N 5.367 125.881 120.500 0.023 0.000 2.265 67 R HA 0.722 5.061 4.340 -0.001 0.000 0.328 67 R C -0.844 175.490 176.300 0.057 0.000 0.969 67 R CA -0.450 55.640 56.100 -0.016 0.000 0.832 67 R CB 1.741 31.967 30.300 -0.125 0.000 1.139 67 R HN 0.775 nan 8.270 nan 0.000 0.457 68 I N 0.687 121.306 120.570 0.083 0.000 2.525 68 I HA 0.369 4.539 4.170 -0.001 0.000 0.301 68 I C 1.076 177.271 176.117 0.131 0.000 0.992 68 I CA -0.556 60.825 61.300 0.135 0.000 1.162 68 I CB 1.944 40.033 38.000 0.149 0.000 1.332 68 I HN 0.867 nan 8.210 nan 0.000 0.458 69 G N 3.368 112.265 108.800 0.160 0.000 2.176 69 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.252 69 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.252 69 G C 0.006 174.979 174.900 0.121 0.000 1.024 69 G CA -0.187 45.004 45.100 0.151 0.000 0.755 69 G HN 0.634 nan 8.290 nan 0.000 0.507 70 K N -1.528 118.995 120.400 0.205 0.000 2.090 70 K HA 0.629 4.948 4.320 -0.001 0.000 0.249 70 K C 0.726 177.580 176.600 0.424 0.000 0.995 70 K CA -0.418 56.010 56.287 0.235 0.000 0.914 70 K CB 1.273 33.857 32.500 0.140 0.000 1.057 70 K HN 0.316 nan 8.250 nan 0.000 0.462 71 H N -0.574 118.646 119.070 0.250 0.000 1.955 71 H HA 0.129 4.685 4.556 -0.001 0.000 0.196 71 H C 0.113 175.652 175.328 0.353 0.000 0.891 71 H CA 0.226 56.421 56.048 0.245 0.000 1.001 71 H CB 0.305 30.114 29.762 0.078 0.000 1.195 71 H HN 0.453 nan 8.280 nan 0.000 0.384 72 S N 0.733 116.519 115.700 0.143 0.000 2.564 72 S HA 0.105 4.574 4.470 -0.001 0.000 0.278 72 S C 1.422 176.048 174.600 0.043 0.000 1.333 72 S CA -0.286 57.947 58.200 0.055 0.000 1.048 72 S CB 0.834 64.058 63.200 0.039 0.000 0.900 72 S HN 0.537 nan 8.310 nan 0.000 0.505 73 R N 1.476 121.990 120.500 0.024 0.000 2.062 73 R HA -0.043 4.296 4.340 -0.001 0.000 0.226 73 R C 1.991 178.178 176.300 -0.188 0.000 1.125 73 R CA 1.952 57.924 56.100 -0.212 0.000 0.966 73 R CB -0.605 29.711 30.300 0.026 0.000 0.861 73 R HN 0.870 nan 8.270 nan 0.000 0.433 74 T N -1.971 112.548 114.554 -0.058 0.000 2.990 74 T HA 0.248 4.597 4.350 -0.001 0.000 0.249 74 T C 0.880 175.577 174.700 -0.005 0.000 1.039 74 T CA -0.473 61.614 62.100 -0.020 0.000 1.036 74 T CB 0.171 69.046 68.868 0.012 0.000 0.994 74 T HN -0.067 nan 8.240 nan 0.000 0.489 75 R N 1.514 122.013 120.500 -0.002 0.000 2.590 75 R HA 0.282 4.622 4.340 -0.001 0.000 0.274 75 R C -0.051 176.273 176.300 0.040 0.000 1.061 75 R CA -0.266 55.844 56.100 0.016 0.000 1.081 75 R CB 0.385 30.687 30.300 0.002 0.000 0.984 75 R HN 0.579 nan 8.270 nan 0.000 0.448 76 Y N 1.889 122.141 120.300 -0.080 0.000 2.455 76 Y HA 0.333 4.883 4.550 -0.001 0.000 0.398 76 Y C 0.173 176.024 175.900 -0.083 0.000 1.386 76 Y CA -0.699 57.339 58.100 -0.103 0.000 1.816 76 Y CB 0.970 39.371 38.460 -0.098 0.000 1.740 76 Y HN 0.473 nan 8.280 nan 0.000 0.612 77 R N 1.209 121.136 120.500 -0.955 0.000 2.633 77 R HA 0.126 4.466 4.340 -0.001 0.000 0.255 77 R C -1.104 174.980 176.300 -0.360 0.000 1.106 77 R CA -0.278 55.319 56.100 -0.839 0.000 0.959 77 R CB 0.742 30.662 30.300 -0.632 0.000 1.259 77 R HN 1.002 nan 8.270 nan 0.000 0.453 78 N N 2.709 121.285 118.700 -0.207 0.000 2.778 78 N HA -0.215 4.525 4.740 -0.001 0.000 0.249 78 N C 0.284 175.738 175.510 -0.094 0.000 1.069 78 N CA 1.678 54.671 53.050 -0.096 0.000 0.831 78 N CB -0.548 37.894 38.487 -0.075 0.000 1.142 78 N HN 0.509 nan 8.380 nan 0.000 0.573 79 I N 0.078 120.551 120.570 -0.162 0.000 3.650 79 I HA 0.027 4.197 4.170 -0.001 0.000 0.261 79 I C 1.299 177.347 176.117 -0.116 0.000 1.154 79 I CA 0.610 61.769 61.300 -0.235 0.000 1.418 79 I CB -0.692 37.031 38.000 -0.460 0.000 1.539 79 I HN 0.180 nan 8.210 nan 0.000 0.449 80 E N 2.474 122.620 120.200 -0.090 0.000 2.314 80 E HA 0.392 4.741 4.350 -0.001 0.000 0.262 80 E C -0.798 175.836 176.600 0.057 0.000 1.093 80 E CA -0.518 55.886 56.400 0.006 0.000 0.908 80 E CB 1.243 30.952 29.700 0.015 0.000 1.091 80 E HN -0.140 nan 8.360 nan 0.000 0.425 81 K N 1.372 121.814 120.400 0.070 0.000 2.397 81 K HA 0.408 4.727 4.320 -0.001 0.000 0.253 81 K C -1.411 175.212 176.600 0.039 0.000 0.932 81 K CA -0.628 55.699 56.287 0.066 0.000 0.795 81 K CB 1.503 34.051 32.500 0.080 0.000 1.159 81 K HN 0.444 nan 8.250 nan 0.000 0.424 82 I N 1.331 121.907 120.570 0.010 0.000 2.437 82 I HA 0.450 4.619 4.170 -0.001 0.000 0.298 82 I C -0.344 175.760 176.117 -0.020 0.000 0.984 82 I CA 0.087 61.367 61.300 -0.034 0.000 1.214 82 I CB 1.912 39.850 38.000 -0.103 0.000 1.365 82 I HN 0.428 nan 8.210 nan 0.000 0.469 83 S N 5.701 121.392 115.700 -0.015 0.000 2.549 83 S HA 0.675 5.144 4.470 -0.001 0.000 0.280 83 S C -0.497 174.092 174.600 -0.019 0.000 1.109 83 S CA -0.876 57.316 58.200 -0.013 0.000 0.905 83 S CB 1.726 64.928 63.200 0.003 0.000 1.081 83 S HN 0.409 nan 8.310 nan 0.000 0.477 84 M N 1.959 121.541 119.600 -0.031 0.000 2.368 84 M HA 0.497 4.977 4.480 -0.001 0.000 0.311 84 M C -0.918 175.357 176.300 -0.042 0.000 1.168 84 M CA -0.454 54.827 55.300 -0.033 0.000 1.044 84 M CB 0.479 33.055 32.600 -0.040 0.000 1.506 84 M HN 0.391 nan 8.290 nan 0.000 0.475 85 L N 0.982 122.179 121.223 -0.043 0.000 2.295 85 L HA 0.262 4.602 4.340 -0.001 0.000 0.285 85 L C 0.742 177.560 176.870 -0.086 0.000 1.035 85 L CA -0.365 54.439 54.840 -0.060 0.000 0.806 85 L CB 1.439 43.475 42.059 -0.038 0.000 1.214 85 L HN 0.728 nan 8.230 nan 0.000 0.426 86 E N 2.363 122.490 120.200 -0.123 0.000 2.042 86 E HA -0.023 4.326 4.350 -0.001 0.000 0.189 86 E C -0.048 176.463 176.600 -0.148 0.000 0.974 86 E CA 1.210 57.527 56.400 -0.137 0.000 0.806 86 E CB 0.436 30.027 29.700 -0.181 0.000 0.769 86 E HN 0.422 nan 8.360 nan 0.000 0.451 87 K N -0.612 119.678 120.400 -0.184 0.000 2.527 87 K HA 0.446 4.765 4.320 -0.001 0.000 0.260 87 K C -1.671 174.722 176.600 -0.345 0.000 0.937 87 K CA -0.321 55.786 56.287 -0.301 0.000 0.826 87 K CB 1.188 33.443 32.500 -0.409 0.000 1.359 87 K HN 0.020 nan 8.250 nan 0.000 0.434 88 I N 4.375 124.726 120.570 -0.365 0.000 2.377 88 I HA 0.360 4.530 4.170 -0.001 0.000 0.293 88 I C -0.976 174.979 176.117 -0.269 0.000 0.987 88 I CA -0.911 60.283 61.300 -0.177 0.000 1.185 88 I CB 1.031 38.998 38.000 -0.055 0.000 1.341 88 I HN 0.577 nan 8.210 nan 0.000 0.455 89 Y N 6.524 126.967 120.300 0.238 0.000 2.426 89 Y HA 0.496 5.045 4.550 -0.002 0.000 0.325 89 Y C -0.030 176.129 175.900 0.431 0.000 0.989 89 Y CA -0.602 57.686 58.100 0.313 0.000 1.284 89 Y CB 0.866 39.511 38.460 0.309 0.000 1.104 89 Y HN 0.320 nan 8.280 nan 0.000 0.481 90 I N 3.215 124.035 120.570 0.416 0.000 2.440 90 I HA 0.121 4.290 4.170 -0.001 0.000 0.294 90 I C 0.623 176.860 176.117 0.201 0.000 0.995 90 I CA -0.810 60.647 61.300 0.262 0.000 1.306 90 I CB 0.697 38.781 38.000 0.139 0.000 1.407 90 I HN 0.597 nan 8.210 nan 0.000 0.501 91 H N 7.984 126.876 119.070 -0.296 0.000 3.125 91 H HA -0.002 4.553 4.556 -0.002 0.000 0.310 91 H C -1.803 173.409 175.328 -0.193 0.000 0.980 91 H CA -0.866 54.739 56.048 -0.738 0.000 1.422 91 H CB 1.197 30.372 29.762 -0.979 0.000 1.432 91 H HN 0.362 nan 8.280 nan 0.000 0.577 92 P HA -0.167 nan 4.420 nan 0.000 0.216 92 P C 0.603 177.975 177.300 0.119 0.000 1.154 92 P CA 1.863 64.956 63.100 -0.013 0.000 0.865 92 P CB 0.175 31.825 31.700 -0.083 0.000 0.789 93 R N -2.191 118.468 120.500 0.264 0.000 2.568 93 R HA 0.109 4.448 4.340 -0.001 0.000 0.288 93 R C 0.095 176.470 176.300 0.125 0.000 1.077 93 R CA -0.553 55.648 56.100 0.168 0.000 1.102 93 R CB -0.588 29.785 30.300 0.121 0.000 1.278 93 R HN 0.209 nan 8.270 nan 0.000 0.560 94 Y N 2.123 122.459 120.300 0.061 0.000 2.677 94 Y HA -0.033 4.516 4.550 -0.001 0.000 0.335 94 Y C -0.064 175.832 175.900 -0.005 0.000 1.162 94 Y CA -0.770 57.339 58.100 0.015 0.000 1.483 94 Y CB 0.039 38.559 38.460 0.100 0.000 1.209 94 Y HN -0.055 nan 8.280 nan 0.000 0.528 95 N N 8.759 127.286 118.700 -0.290 0.000 2.767 95 N HA 0.032 4.772 4.740 -0.001 0.000 0.238 95 N C -0.571 174.587 175.510 -0.586 0.000 1.083 95 N CA -0.545 52.210 53.050 -0.491 0.000 0.964 95 N CB -0.148 38.165 38.487 -0.291 0.000 1.252 95 N HN 0.813 nan 8.380 nan 0.000 0.512 96 W N 4.044 124.883 121.300 -0.769 0.000 1.694 96 W HA 0.211 4.871 4.660 0.001 0.000 0.425 96 W C 0.596 176.968 176.519 -0.245 0.000 0.615 96 W CA -0.588 56.445 57.345 -0.520 0.000 2.237 96 W CB -0.947 28.197 29.460 -0.526 0.000 1.478 96 W HN 0.489 nan 8.180 nan 0.000 0.427 97 E N 1.726 121.788 120.200 -0.230 0.000 2.284 97 E HA -0.340 4.009 4.350 -0.001 0.000 0.200 97 E C 1.038 177.567 176.600 -0.118 0.000 1.008 97 E CA 2.281 58.593 56.400 -0.146 0.000 0.829 97 E CB -0.292 29.314 29.700 -0.158 0.000 0.744 97 E HN 0.414 nan 8.360 nan 0.000 0.491 98 N N -0.232 118.389 118.700 -0.132 0.000 2.002 98 N HA -0.015 4.724 4.740 -0.001 0.000 0.222 98 N C -0.037 175.408 175.510 -0.109 0.000 1.396 98 N CA 0.336 53.309 53.050 -0.129 0.000 0.725 98 N CB -0.552 37.839 38.487 -0.160 0.000 1.183 98 N HN 0.215 nan 8.380 nan 0.000 0.540 99 L N 0.507 121.697 121.223 -0.054 0.000 3.737 99 L HA -0.240 4.099 4.340 -0.001 0.000 0.418 99 L C -0.448 176.454 176.870 0.053 0.000 1.216 99 L CA 0.895 55.778 54.840 0.073 0.000 0.915 99 L CB -1.663 40.440 42.059 0.073 0.000 1.834 99 L HN 0.281 nan 8.230 nan 0.000 0.943 100 D N 1.147 121.524 120.400 -0.037 0.000 2.414 100 D HA 0.182 4.821 4.640 -0.001 0.000 0.242 100 D C 0.924 177.216 176.300 -0.013 0.000 1.129 100 D CA 0.289 54.250 54.000 -0.066 0.000 0.885 100 D CB 0.472 41.201 40.800 -0.117 0.000 1.198 100 D HN 0.195 nan 8.370 nan 0.000 0.437 101 R N 1.496 121.939 120.500 -0.094 0.000 3.333 101 R HA -0.220 4.119 4.340 -0.001 0.000 0.256 101 R C -0.777 175.498 176.300 -0.042 0.000 1.010 101 R CA 0.539 56.513 56.100 -0.210 0.000 0.680 101 R CB -1.548 28.445 30.300 -0.511 0.000 1.102 101 R HN 0.451 nan 8.270 nan 0.000 0.440 102 D N 1.392 121.815 120.400 0.038 0.000 2.508 102 D HA 0.332 4.972 4.640 -0.001 0.000 0.224 102 D C -0.113 176.169 176.300 -0.030 0.000 1.171 102 D CA 0.120 54.145 54.000 0.043 0.000 1.006 102 D CB 0.141 41.025 40.800 0.141 0.000 1.073 102 D HN 0.396 nan 8.370 nan 0.000 0.513 103 I N 1.048 121.549 120.570 -0.115 0.000 2.913 103 I HA 0.714 4.883 4.170 -0.001 0.000 0.302 103 I C -1.899 174.231 176.117 0.021 0.000 1.246 103 I CA -0.709 60.589 61.300 -0.004 0.000 1.010 103 I CB 1.876 39.907 38.000 0.051 0.000 1.259 103 I HN 0.301 nan 8.210 nan 0.000 0.434 104 A N 6.552 129.493 122.820 0.202 0.000 2.566 104 A HA 0.709 5.028 4.320 -0.001 0.000 0.297 104 A C -2.151 175.684 177.584 0.419 0.000 1.059 104 A CA -0.470 51.762 52.037 0.325 0.000 0.691 104 A CB 1.498 20.589 19.000 0.152 0.000 1.282 104 A HN 0.614 nan 8.150 nan 0.000 0.401 105 L N 1.837 123.386 121.223 0.543 0.000 2.325 105 L HA 0.713 5.052 4.340 -0.001 0.000 0.278 105 L C -0.361 176.844 176.870 0.560 0.000 1.023 105 L CA -0.353 54.795 54.840 0.513 0.000 0.811 105 L CB 1.840 44.134 42.059 0.392 0.000 1.249 105 L HN 0.763 nan 8.230 nan 0.000 0.431 106 M N 3.471 123.365 119.600 0.489 0.000 2.204 106 M HA 0.382 4.862 4.480 -0.001 0.000 0.293 106 M C -0.854 175.530 176.300 0.141 0.000 0.994 106 M CA -0.575 54.899 55.300 0.289 0.000 0.925 106 M CB 2.380 35.083 32.600 0.171 0.000 1.577 106 M HN 0.345 nan 8.290 nan 0.000 0.439 107 K N 3.558 123.891 120.400 -0.113 0.000 2.201 107 K HA 0.628 4.948 4.320 -0.001 0.000 0.278 107 K C -1.127 175.270 176.600 -0.338 0.000 1.027 107 K CA -0.436 55.479 56.287 -0.621 0.000 0.909 107 K CB 1.005 33.035 32.500 -0.784 0.000 1.062 107 K HN 0.697 nan 8.250 nan 0.000 0.465 108 L N 4.412 125.436 121.223 -0.332 0.000 2.439 108 L HA 0.180 4.519 4.340 -0.001 0.000 0.261 108 L C 1.531 178.290 176.870 -0.185 0.000 1.153 108 L CA -0.703 54.029 54.840 -0.180 0.000 0.808 108 L CB 0.847 42.842 42.059 -0.108 0.000 1.126 108 L HN 0.720 nan 8.230 nan 0.000 0.460 109 K N 1.154 121.480 120.400 -0.123 0.000 2.002 109 K HA -0.019 4.300 4.320 -0.001 0.000 0.209 109 K C 0.151 176.688 176.600 -0.105 0.000 1.048 109 K CA 1.548 57.769 56.287 -0.111 0.000 0.930 109 K CB 0.037 32.490 32.500 -0.077 0.000 0.714 109 K HN 0.496 nan 8.250 nan 0.000 0.438 110 K N 0.597 120.949 120.400 -0.081 0.000 2.422 110 K HA 0.339 4.659 4.320 -0.001 0.000 0.251 110 K C -2.701 173.866 176.600 -0.055 0.000 0.933 110 K CA -2.074 54.173 56.287 -0.065 0.000 0.798 110 K CB 1.944 34.416 32.500 -0.047 0.000 1.238 110 K HN -0.190 nan 8.250 nan 0.000 0.428 111 P HA -0.079 nan 4.420 nan 0.000 0.266 111 P C -0.926 176.349 177.300 -0.043 0.000 1.193 111 P CA -0.357 62.716 63.100 -0.045 0.000 0.770 111 P CB 0.529 32.197 31.700 -0.053 0.000 0.836 112 V N 2.406 122.303 119.914 -0.028 0.000 2.435 112 V HA 0.624 4.743 4.120 -0.001 0.000 0.290 112 V C -0.205 175.841 176.094 -0.079 0.000 1.030 112 V CA -0.819 61.485 62.300 0.007 0.000 0.881 112 V CB 0.942 32.832 31.823 0.111 0.000 0.983 112 V HN 0.697 nan 8.190 nan 0.000 0.445 113 A N 6.871 129.667 122.820 -0.041 0.000 2.450 113 A HA 0.585 4.904 4.320 -0.001 0.000 0.255 113 A C -0.284 177.362 177.584 0.103 0.000 1.096 113 A CA -0.175 51.818 52.037 -0.074 0.000 0.778 113 A CB -0.168 18.828 19.000 -0.006 0.000 1.031 113 A HN 0.698 nan 8.150 nan 0.000 0.494 114 F N 1.520 121.522 119.950 0.086 0.000 2.403 114 F HA 0.527 5.054 4.527 -0.001 0.000 0.320 114 F C 1.335 177.205 175.800 0.116 0.000 1.176 114 F CA 0.076 58.148 58.000 0.121 0.000 1.206 114 F CB 0.829 39.922 39.000 0.154 0.000 1.235 114 F HN 0.810 nan 8.300 nan 0.000 0.565 115 S N -0.914 114.987 115.700 0.335 0.000 2.755 115 S HA 0.288 4.757 4.470 -0.001 0.000 0.286 115 S C 0.003 174.612 174.600 0.016 0.000 1.207 115 S CA -0.708 57.591 58.200 0.164 0.000 0.892 115 S CB 0.966 64.279 63.200 0.189 0.000 1.240 115 S HN 0.314 nan 8.310 nan 0.000 0.525 116 D N -0.021 120.262 120.400 -0.194 0.000 2.263 116 D HA 0.072 4.711 4.640 -0.001 0.000 0.208 116 D C 0.799 176.771 176.300 -0.547 0.000 0.971 116 D CA 1.536 55.255 54.000 -0.468 0.000 0.867 116 D CB -0.274 40.063 40.800 -0.771 0.000 0.929 116 D HN 0.589 nan 8.370 nan 0.000 0.492 117 Y N -0.890 119.399 120.300 -0.018 0.000 2.442 117 Y HA 0.366 4.915 4.550 -0.001 0.000 0.250 117 Y C 0.662 176.552 175.900 -0.018 0.000 1.113 117 Y CA -0.226 57.849 58.100 -0.040 0.000 1.273 117 Y CB 0.814 39.265 38.460 -0.015 0.000 1.138 117 Y HN -0.195 nan 8.280 nan 0.000 0.522 118 I N 0.747 121.423 120.570 0.177 0.000 2.420 118 I HA 0.321 4.490 4.170 -0.001 0.000 0.282 118 I C -1.207 174.987 176.117 0.128 0.000 1.019 118 I CA -0.434 60.973 61.300 0.178 0.000 1.130 118 I CB 1.095 39.256 38.000 0.267 0.000 1.262 118 I HN 0.048 nan 8.210 nan 0.000 0.454 119 H N 7.123 126.114 119.070 -0.131 0.000 2.954 119 H HA 0.444 5.000 4.556 -0.001 0.000 0.361 119 H C -2.822 172.451 175.328 -0.092 0.000 1.122 119 H CA -1.300 54.554 56.048 -0.323 0.000 1.217 119 H CB 3.109 32.770 29.762 -0.167 0.000 1.776 119 H HN 0.213 nan 8.280 nan 0.000 0.533 120 P HA 0.071 nan 4.420 nan 0.000 0.275 120 P C -0.544 176.765 177.300 0.016 0.000 1.228 120 P CA -0.203 62.796 63.100 -0.169 0.000 0.786 120 P CB 1.731 33.249 31.700 -0.305 0.000 0.927 121 V N 3.322 123.192 119.914 -0.074 0.000 2.837 121 V HA 0.258 4.377 4.120 -0.001 0.000 0.310 121 V C -0.074 175.833 176.094 -0.311 0.000 1.059 121 V CA -0.444 61.551 62.300 -0.508 0.000 1.004 121 V CB 1.244 32.485 31.823 -0.969 0.000 1.045 121 V HN 0.695 nan 8.190 nan 0.000 0.465 122 C N 5.601 124.658 119.300 -0.405 0.000 2.459 122 C HA 0.546 5.005 4.460 -0.001 0.000 0.374 122 C C -0.083 174.818 174.990 -0.147 0.000 1.241 122 C CA -0.719 58.092 59.018 -0.345 0.000 2.352 122 C CB 0.562 27.850 27.740 -0.753 0.000 2.490 122 C HN 0.678 nan 8.230 nan 0.000 0.583 123 L N 4.908 126.149 121.223 0.031 0.000 2.309 123 L HA 0.541 4.880 4.340 -0.001 0.000 0.282 123 L C -1.768 175.315 176.870 0.356 0.000 1.036 123 L CA -1.787 53.160 54.840 0.178 0.000 0.806 123 L CB 1.027 43.163 42.059 0.128 0.000 1.220 123 L HN 0.497 nan 8.230 nan 0.000 0.429 124 P HA 0.180 nan 4.420 nan 0.000 0.275 124 P C -1.329 176.085 177.300 0.189 0.000 1.228 124 P CA -0.414 62.810 63.100 0.207 0.000 0.786 124 P CB 1.044 32.765 31.700 0.036 0.000 0.927 125 D N 1.033 121.423 120.400 -0.017 0.000 2.529 125 D HA 0.197 4.836 4.640 -0.001 0.000 0.273 125 D C 1.358 177.392 176.300 -0.444 0.000 1.197 125 D CA -0.856 53.146 54.000 0.004 0.000 1.070 125 D CB 0.585 41.383 40.800 -0.002 0.000 1.134 125 D HN 0.280 nan 8.370 nan 0.000 0.590 126 R N -0.168 120.132 120.500 -0.333 0.000 2.091 126 R HA -0.169 4.170 4.340 -0.001 0.000 0.238 126 R C 1.741 177.740 176.300 -0.501 0.000 1.136 126 R CA 1.598 57.320 56.100 -0.631 0.000 0.959 126 R CB -0.104 30.164 30.300 -0.053 0.000 0.856 126 R HN 0.567 nan 8.270 nan 0.000 0.437 127 E N 0.257 120.279 120.200 -0.297 0.000 2.017 127 E HA -0.107 4.242 4.350 -0.001 0.000 0.193 127 E C 0.422 176.841 176.600 -0.301 0.000 0.997 127 E CA 1.088 57.343 56.400 -0.241 0.000 0.804 127 E CB -1.116 28.488 29.700 -0.161 0.000 0.757 127 E HN 0.125 nan 8.360 nan 0.000 0.448 128 T N 2.590 116.925 114.554 -0.365 0.000 2.831 128 T HA 0.191 4.540 4.350 -0.001 0.000 0.291 128 T C 1.128 175.582 174.700 -0.410 0.000 0.981 128 T CA 0.789 62.624 62.100 -0.442 0.000 1.174 128 T CB 0.155 68.592 68.868 -0.718 0.000 0.929 128 T HN 0.330 nan 8.240 nan 0.000 0.532 129 L N 1.176 122.316 121.223 -0.139 0.000 2.346 129 L HA -0.157 4.182 4.340 -0.001 0.000 0.468 129 L C 0.727 177.500 176.870 -0.162 0.000 0.714 129 L CA 0.541 55.352 54.840 -0.048 0.000 3.079 129 L CB -1.122 40.895 42.059 -0.069 0.000 0.758 129 L HN 0.534 nan 8.230 nan 0.000 0.731 130 L N 2.906 123.969 121.223 -0.267 0.000 2.376 130 L HA 0.139 4.478 4.340 -0.001 0.000 0.250 130 L C 0.349 177.008 176.870 -0.351 0.000 1.335 130 L CA 0.717 55.351 54.840 -0.343 0.000 1.214 130 L CB -0.235 41.611 42.059 -0.355 0.000 1.395 130 L HN 0.268 nan 8.230 nan 0.000 0.424 131 Q N 1.054 120.585 119.800 -0.448 0.000 2.394 131 Q HA 0.598 4.937 4.340 -0.001 0.000 0.273 131 Q C -0.295 175.506 176.000 -0.332 0.000 1.089 131 Q CA -0.869 54.625 55.803 -0.516 0.000 0.812 131 Q CB 2.773 30.921 28.738 -0.982 0.000 1.353 131 Q HN 0.510 nan 8.270 nan 0.000 0.438 132 A N 0.588 123.283 122.820 -0.209 0.000 2.540 132 A HA 0.431 4.750 4.320 -0.001 0.000 0.239 132 A C 1.199 178.778 177.584 -0.009 0.000 1.061 132 A CA 1.194 53.174 52.037 -0.095 0.000 0.758 132 A CB -0.603 18.352 19.000 -0.075 0.000 0.991 132 A HN 1.057 nan 8.150 nan 0.000 0.502 133 G N 0.502 109.330 108.800 0.048 0.000 2.336 133 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.233 133 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.233 133 G C 0.144 175.177 174.900 0.221 0.000 1.053 133 G CA 0.403 45.580 45.100 0.127 0.000 0.625 133 G HN 0.816 nan 8.290 nan 0.000 0.511 134 Y N 2.543 122.821 120.300 -0.037 0.000 2.442 134 Y HA 0.511 5.061 4.550 -0.001 0.000 0.330 134 Y C 1.255 177.149 175.900 -0.009 0.000 1.129 134 Y CA -0.337 57.743 58.100 -0.034 0.000 1.365 134 Y CB 0.580 39.006 38.460 -0.057 0.000 1.233 134 Y HN 0.198 nan 8.280 nan 0.000 0.529 135 K N 1.777 122.227 120.400 0.084 0.000 2.098 135 K HA 0.702 5.022 4.320 -0.001 0.000 0.258 135 K C 0.305 176.907 176.600 0.003 0.000 0.973 135 K CA -0.627 55.686 56.287 0.045 0.000 0.898 135 K CB 1.377 33.877 32.500 -0.001 0.000 1.057 135 K HN 0.836 nan 8.250 nan 0.000 0.447 136 G N 0.667 109.379 108.800 -0.146 0.000 2.730 136 G HA2 0.523 4.483 3.960 -0.001 0.000 0.289 136 G HA3 0.523 4.483 3.960 -0.001 0.000 0.289 136 G C -1.478 173.029 174.900 -0.655 0.000 1.341 136 G CA -0.675 44.058 45.100 -0.612 0.000 0.932 136 G HN 0.504 nan 8.290 nan 0.000 0.481 137 R N -0.604 119.538 120.500 -0.597 0.000 2.637 137 R HA 0.695 5.034 4.340 -0.001 0.000 0.291 137 R C -1.556 174.577 176.300 -0.279 0.000 0.963 137 R CA -0.454 55.476 56.100 -0.283 0.000 0.901 137 R CB 2.127 32.409 30.300 -0.030 0.000 1.160 137 R HN 0.327 nan 8.270 nan 0.000 0.457 138 V N 2.880 122.732 119.914 -0.103 0.000 2.656 138 V HA 0.521 4.641 4.120 -0.001 0.000 0.307 138 V C -0.526 175.582 176.094 0.023 0.000 1.051 138 V CA -0.574 61.754 62.300 0.047 0.000 0.893 138 V CB 2.172 34.107 31.823 0.187 0.000 0.999 138 V HN 1.042 nan 8.190 nan 0.000 0.426 139 T N 0.488 115.055 114.554 0.022 0.000 2.896 139 T HA 0.980 5.329 4.350 -0.001 0.000 0.297 139 T C -0.212 174.418 174.700 -0.116 0.000 1.108 139 T CA -0.347 61.702 62.100 -0.086 0.000 1.004 139 T CB 2.226 71.003 68.868 -0.151 0.000 1.159 139 T HN 1.483 nan 8.240 nan 0.000 0.499 140 G N -0.522 108.115 108.800 -0.271 0.000 2.316 140 G HA2 0.382 4.342 3.960 -0.001 0.000 0.296 140 G HA3 0.382 4.342 3.960 -0.001 0.000 0.296 140 G C -1.347 173.358 174.900 -0.325 0.000 1.399 140 G CA -0.852 44.090 45.100 -0.262 0.000 0.833 140 G HN 0.673 nan 8.290 nan 0.000 0.565 141 W N 1.177 122.501 121.300 0.040 0.000 3.102 141 W HA 0.382 5.041 4.660 -0.001 0.000 0.401 141 W C 1.146 177.683 176.519 0.029 0.000 1.070 141 W CA -0.155 57.205 57.345 0.025 0.000 1.921 141 W CB 0.773 30.250 29.460 0.028 0.000 1.118 141 W HN 0.820 nan 8.180 nan 0.000 0.647 142 G N 1.526 110.435 108.800 0.182 0.000 2.684 142 G HA2 -0.026 3.934 3.960 -0.001 0.000 0.255 142 G HA3 -0.026 3.934 3.960 -0.001 0.000 0.255 142 G C 0.437 175.398 174.900 0.101 0.000 1.219 142 G CA -0.393 44.786 45.100 0.133 0.000 0.901 142 G HN -0.065 nan 8.290 nan 0.000 0.548 143 N N -0.874 117.876 118.700 0.082 0.000 2.381 143 N HA 0.029 4.769 4.740 -0.001 0.000 0.241 143 N C 1.356 176.892 175.510 0.043 0.000 1.279 143 N CA -0.137 52.952 53.050 0.065 0.000 0.896 143 N CB 1.113 39.637 38.487 0.061 0.000 1.118 143 N HN 0.335 nan 8.380 nan 0.000 0.438 144 L N -0.375 120.865 121.223 0.028 0.000 2.554 144 L HA 0.156 4.495 4.340 -0.001 0.000 0.225 144 L C 0.742 177.590 176.870 -0.038 0.000 1.104 144 L CA 0.448 55.287 54.840 -0.001 0.000 0.866 144 L CB -0.196 41.860 42.059 -0.005 0.000 1.047 144 L HN 0.589 nan 8.230 nan 0.000 0.468 145 K N -1.092 119.284 120.400 -0.040 0.000 2.615 145 K HA 0.323 4.642 4.320 -0.001 0.000 0.291 145 K C -1.034 175.541 176.600 -0.041 0.000 1.017 145 K CA -0.850 55.379 56.287 -0.096 0.000 0.882 145 K CB 1.749 34.104 32.500 -0.241 0.000 1.522 145 K HN -0.232 nan 8.250 nan 0.000 0.412 146 E N 0.632 120.802 120.200 -0.050 0.000 2.391 146 E HA 0.098 4.447 4.350 -0.001 0.000 0.255 146 E C -0.712 175.956 176.600 0.113 0.000 1.187 146 E CA -0.135 56.280 56.400 0.025 0.000 0.941 146 E CB 0.904 30.616 29.700 0.020 0.000 1.010 146 E HN 0.519 nan 8.360 nan 0.000 0.458 147 T N 4.461 119.114 114.554 0.166 0.000 3.688 147 T HA 0.087 4.436 4.350 -0.001 0.000 0.307 147 T C 0.022 174.921 174.700 0.332 0.000 1.382 147 T CA -0.612 61.652 62.100 0.274 0.000 1.136 147 T CB -0.651 68.311 68.868 0.157 0.000 1.207 147 T HN 0.298 nan 8.240 nan 0.000 0.854 151 Q N 2.151 121.999 119.800 0.080 0.000 2.307 151 Q HA 0.436 4.776 4.340 -0.001 0.000 0.262 151 Q C -2.505 173.545 176.000 0.082 0.000 0.961 151 Q CA -1.863 53.989 55.803 0.082 0.000 0.882 151 Q CB 2.619 31.403 28.738 0.077 0.000 1.264 151 Q HN 0.256 nan 8.270 nan 0.000 0.446 152 P HA -0.037 nan 4.420 nan 0.000 0.272 152 P C 0.161 177.525 177.300 0.107 0.000 1.223 152 P CA 0.060 63.213 63.100 0.088 0.000 0.784 152 P CB 1.507 33.256 31.700 0.082 0.000 0.923 153 S N 1.139 116.882 115.700 0.071 0.000 2.388 153 S HA 0.051 4.521 4.470 -0.001 0.000 0.223 153 S C 0.890 175.526 174.600 0.060 0.000 1.034 153 S CA 0.881 59.117 58.200 0.059 0.000 0.963 153 S CB -0.400 62.822 63.200 0.035 0.000 0.827 153 S HN 0.470 nan 8.310 nan 0.000 0.481 154 V N -0.880 119.041 119.914 0.012 0.000 3.160 154 V HA 0.665 4.784 4.120 -0.001 0.000 0.310 154 V C -0.385 175.624 176.094 -0.142 0.000 1.181 154 V CA -1.517 60.718 62.300 -0.109 0.000 1.047 154 V CB 1.033 32.537 31.823 -0.531 0.000 1.068 154 V HN 0.214 nan 8.190 nan 0.000 0.441 155 L N 2.557 123.585 121.223 -0.326 0.000 2.640 155 L HA 0.213 4.553 4.340 -0.001 0.000 0.280 155 L C 0.234 176.884 176.870 -0.367 0.000 1.229 155 L CA 1.237 55.665 54.840 -0.687 0.000 0.919 155 L CB -0.242 41.409 42.059 -0.681 0.000 1.168 155 L HN 0.822 nan 8.230 nan 0.000 0.496 156 Q N 3.737 123.331 119.800 -0.343 0.000 2.235 156 Q HA 0.593 4.933 4.340 -0.001 0.000 0.256 156 Q C -0.936 174.970 176.000 -0.157 0.000 0.951 156 Q CA -0.454 55.245 55.803 -0.174 0.000 0.890 156 Q CB 2.271 30.946 28.738 -0.104 0.000 1.279 156 Q HN 0.567 nan 8.270 nan 0.000 0.444 157 V N 1.352 121.211 119.914 -0.091 0.000 3.007 157 V HA 0.840 4.959 4.120 -0.001 0.000 0.311 157 V C -1.488 174.592 176.094 -0.022 0.000 1.120 157 V CA -0.665 61.593 62.300 -0.069 0.000 0.980 157 V CB 2.399 34.174 31.823 -0.080 0.000 1.033 157 V HN 0.537 nan 8.190 nan 0.000 0.429 158 V N 5.338 125.250 119.914 -0.003 0.000 3.023 158 V HA 0.611 4.731 4.120 -0.001 0.000 0.294 158 V C -1.599 174.512 176.094 0.029 0.000 1.324 158 V CA -0.704 61.617 62.300 0.035 0.000 0.979 158 V CB 2.727 34.588 31.823 0.063 0.000 1.093 158 V HN 1.008 nan 8.190 nan 0.000 0.434 159 N N 5.424 124.158 118.700 0.056 0.000 2.399 159 N HA 0.750 5.489 4.740 -0.001 0.000 0.295 159 N C -1.213 174.319 175.510 0.036 0.000 1.048 159 N CA -0.253 52.809 53.050 0.020 0.000 0.886 159 N CB 2.057 40.571 38.487 0.044 0.000 1.185 159 N HN 0.609 nan 8.380 nan 0.000 0.487 160 L N 2.013 123.202 121.223 -0.057 0.000 2.401 160 L HA 0.581 4.920 4.340 -0.001 0.000 0.266 160 L C -2.441 174.366 176.870 -0.105 0.000 0.991 160 L CA -1.946 52.810 54.840 -0.139 0.000 0.818 160 L CB 2.952 45.013 42.059 0.004 0.000 1.321 160 L HN 0.253 nan 8.230 nan 0.000 0.413 161 P HA 0.278 nan 4.420 nan 0.000 0.290 161 P C -0.457 176.823 177.300 -0.035 0.000 1.276 161 P CA -0.307 62.725 63.100 -0.113 0.000 0.808 161 P CB 1.330 32.916 31.700 -0.191 0.000 0.966 162 I N 2.850 123.450 120.570 0.049 0.000 2.648 162 I HA 0.021 4.190 4.170 -0.001 0.000 0.284 162 I C 0.719 176.798 176.117 -0.063 0.000 1.153 162 I CA -0.008 61.303 61.300 0.019 0.000 1.426 162 I CB 0.567 38.544 38.000 -0.038 0.000 1.381 162 I HN 0.079 nan 8.210 nan 0.000 0.571 163 V N 5.922 125.766 119.914 -0.117 0.000 2.617 163 V HA 0.134 4.253 4.120 -0.001 0.000 0.298 163 V C -0.037 175.975 176.094 -0.138 0.000 1.048 163 V CA -0.859 61.301 62.300 -0.233 0.000 0.964 163 V CB 1.518 32.992 31.823 -0.582 0.000 1.004 163 V HN 0.645 nan 8.190 nan 0.000 0.466 164 E N 2.428 122.556 120.200 -0.119 0.000 2.415 164 E HA 0.070 4.420 4.350 -0.001 0.000 0.263 164 E C 1.076 177.654 176.600 -0.037 0.000 0.995 164 E CA 0.091 56.454 56.400 -0.063 0.000 0.915 164 E CB 0.227 29.902 29.700 -0.041 0.000 0.951 164 E HN 0.496 nan 8.360 nan 0.000 0.449 165 R N 4.321 124.818 120.500 -0.004 0.000 2.140 165 R HA -0.191 4.149 4.340 -0.001 0.000 0.250 165 R C -0.832 175.493 176.300 0.041 0.000 1.150 165 R CA 1.840 57.960 56.100 0.033 0.000 0.966 165 R CB -0.783 29.537 30.300 0.033 0.000 0.869 165 R HN 0.474 nan 8.270 nan 0.000 0.445 166 P HA -0.087 nan 4.420 nan 0.000 0.216 166 P C 1.241 178.577 177.300 0.059 0.000 1.153 166 P CA 0.975 64.098 63.100 0.038 0.000 0.844 166 P CB 0.076 31.791 31.700 0.025 0.000 0.787 167 V N 0.419 120.361 119.914 0.047 0.000 2.392 167 V HA -0.286 3.833 4.120 -0.001 0.000 0.249 167 V C 2.453 178.645 176.094 0.164 0.000 1.059 167 V CA 2.321 64.671 62.300 0.083 0.000 1.051 167 V CB -1.614 30.225 31.823 0.027 0.000 0.658 167 V HN 0.341 nan 8.190 nan 0.000 0.455 168 c N -1.369 117.308 118.600 0.128 0.000 2.673 168 c HA 0.182 4.752 4.570 -0.001 0.000 0.264 168 c C 2.444 176.699 174.090 0.274 0.000 1.304 168 c CA -0.151 56.337 56.329 0.266 0.000 1.727 168 c CB -0.730 41.917 42.510 0.229 0.000 1.932 168 c HN 0.532 nan 8.230 nan 0.000 0.563 169 K N 1.735 122.242 120.400 0.178 0.000 2.057 169 K HA -0.174 4.145 4.320 -0.001 0.000 0.206 169 K C 1.252 177.930 176.600 0.129 0.000 1.050 169 K CA 2.297 58.665 56.287 0.136 0.000 0.935 169 K CB -0.328 32.219 32.500 0.078 0.000 0.715 169 K HN 0.399 nan 8.250 nan 0.000 0.439 170 D N 0.279 120.751 120.400 0.120 0.000 2.178 170 D HA -0.116 4.523 4.640 -0.001 0.000 0.202 170 D C 1.790 178.161 176.300 0.118 0.000 0.974 170 D CA 1.372 55.433 54.000 0.101 0.000 0.841 170 D CB -0.135 40.719 40.800 0.090 0.000 0.953 170 D HN 0.311 nan 8.370 nan 0.000 0.478 171 S N -1.379 114.424 115.700 0.171 0.000 2.595 171 S HA -0.012 4.457 4.470 -0.001 0.000 0.235 171 S C 0.882 175.561 174.600 0.132 0.000 0.974 171 S CA 0.496 58.786 58.200 0.151 0.000 0.942 171 S CB -0.086 63.260 63.200 0.243 0.000 0.766 171 S HN 0.166 nan 8.310 nan 0.000 0.536 172 T N -0.434 114.220 114.554 0.167 0.000 2.821 172 T HA 0.457 4.807 4.350 -0.001 0.000 0.306 172 T C -0.012 174.752 174.700 0.106 0.000 1.313 172 T CA -0.898 61.299 62.100 0.162 0.000 1.012 172 T CB 1.404 70.460 68.868 0.312 0.000 1.298 172 T HN 0.110 nan 8.240 nan 0.000 0.502 173 R N 1.010 121.556 120.500 0.077 0.000 2.280 173 R HA 0.329 4.668 4.340 -0.001 0.000 0.195 173 R C 0.516 176.828 176.300 0.020 0.000 0.935 173 R CA 0.108 56.232 56.100 0.040 0.000 1.033 173 R CB 0.028 30.346 30.300 0.029 0.000 0.964 173 R HN 0.536 nan 8.270 nan 0.000 0.489 174 I N 2.076 122.662 120.570 0.026 0.000 2.529 174 I HA 0.039 4.208 4.170 -0.001 0.000 0.284 174 I C 0.826 176.893 176.117 -0.082 0.000 1.082 174 I CA -0.237 61.039 61.300 -0.039 0.000 1.406 174 I CB 0.599 38.558 38.000 -0.068 0.000 1.405 174 I HN -0.105 nan 8.210 nan 0.000 0.548 175 R N 7.551 127.991 120.500 -0.100 0.000 2.345 175 R HA 0.207 4.546 4.340 -0.001 0.000 0.331 175 R C -0.306 175.896 176.300 -0.164 0.000 1.067 175 R CA -0.292 55.746 56.100 -0.103 0.000 0.962 175 R CB -0.007 30.238 30.300 -0.091 0.000 0.987 175 R HN 0.575 nan 8.270 nan 0.000 0.451 176 I N 1.636 122.110 120.570 -0.161 0.000 2.371 176 I HA 0.308 4.478 4.170 -0.001 0.000 0.290 176 I C -0.193 175.854 176.117 -0.117 0.000 1.028 176 I CA -0.534 60.638 61.300 -0.213 0.000 1.345 176 I CB 1.723 39.606 38.000 -0.195 0.000 1.407 176 I HN 0.314 nan 8.210 nan 0.000 0.501 177 T N 3.809 118.291 114.554 -0.120 0.000 2.824 177 T HA 0.148 4.497 4.350 -0.001 0.000 0.277 177 T C 0.772 175.453 174.700 -0.032 0.000 0.975 177 T CA -0.319 61.736 62.100 -0.076 0.000 0.966 177 T CB 0.969 69.781 68.868 -0.092 0.000 1.054 177 T HN 0.598 nan 8.240 nan 0.000 0.533 178 D N 0.856 121.235 120.400 -0.034 0.000 2.363 178 D HA -0.022 4.618 4.640 -0.001 0.000 0.220 178 D C 0.850 177.133 176.300 -0.029 0.000 0.994 178 D CA 0.436 54.423 54.000 -0.022 0.000 0.890 178 D CB 0.067 40.832 40.800 -0.058 0.000 0.906 178 D HN 0.307 nan 8.370 nan 0.000 0.530 179 N N 0.615 119.301 118.700 -0.022 0.000 2.314 179 N HA 0.071 4.811 4.740 -0.001 0.000 0.200 179 N C 0.471 176.060 175.510 0.132 0.000 1.135 179 N CA 0.198 53.253 53.050 0.009 0.000 0.835 179 N CB 0.508 38.954 38.487 -0.068 0.000 0.989 179 N HN 0.399 nan 8.380 nan 0.000 0.478 180 M N -1.051 118.646 119.600 0.162 0.000 2.569 180 M HA 0.608 5.087 4.480 -0.001 0.000 0.279 180 M C -1.493 174.982 176.300 0.291 0.000 1.253 180 M CA -1.149 54.249 55.300 0.163 0.000 0.867 180 M CB 2.499 35.086 32.600 -0.021 0.000 1.727 180 M HN -0.134 nan 8.290 nan 0.000 0.467 181 F N -0.856 119.180 119.950 0.143 0.000 2.645 181 F HA 0.899 5.425 4.527 -0.002 0.000 0.310 181 F C -1.731 174.183 175.800 0.190 0.000 1.102 181 F CA -1.034 57.028 58.000 0.104 0.000 0.952 181 F CB 0.993 39.966 39.000 -0.044 0.000 1.326 181 F HN 0.811 nan 8.300 nan 0.000 0.456 182 c N 1.809 120.577 118.600 0.279 0.000 2.399 182 c HA 1.011 5.580 4.570 -0.001 0.000 0.348 182 c C -0.003 174.130 174.090 0.073 0.000 1.183 182 c CA -0.312 56.099 56.329 0.136 0.000 2.023 182 c CB 0.785 43.323 42.510 0.048 0.000 2.361 182 c HN 1.164 nan 8.230 nan 0.000 0.521 183 A N 0.733 123.578 122.820 0.041 0.000 2.488 183 A HA 0.702 5.021 4.320 -0.001 0.000 0.295 183 A C -1.529 176.114 177.584 0.098 0.000 1.045 183 A CA -0.421 51.633 52.037 0.028 0.000 0.703 183 A CB 0.446 19.448 19.000 0.003 0.000 1.271 183 A HN 0.726 nan 8.150 nan 0.000 0.400 184 Y N 0.854 121.285 120.300 0.219 0.000 2.300 184 Y HA 0.386 4.936 4.550 -0.001 0.000 0.328 184 Y C 1.057 177.113 175.900 0.260 0.000 1.270 184 Y CA 0.011 58.224 58.100 0.188 0.000 1.352 184 Y CB 0.968 39.494 38.460 0.109 0.000 1.286 184 Y HN 0.629 nan 8.280 nan 0.000 0.536 185 K N 1.225 121.866 120.400 0.400 0.000 2.745 185 K HA 0.092 4.411 4.320 -0.001 0.000 0.223 185 K C 0.460 177.148 176.600 0.146 0.000 1.057 185 K CA 0.276 56.738 56.287 0.292 0.000 1.217 185 K CB -0.110 32.547 32.500 0.261 0.000 0.993 185 K HN 0.646 nan 8.250 nan 0.000 0.478 186 K N 0.253 120.665 120.400 0.020 0.000 3.530 186 K HA -0.161 4.158 4.320 -0.001 0.000 0.259 186 K C -1.249 175.319 176.600 -0.054 0.000 0.878 186 K CA 0.697 56.975 56.287 -0.015 0.000 1.137 186 K CB -0.340 32.150 32.500 -0.016 0.000 1.247 186 K HN 0.317 nan 8.250 nan 0.000 0.641 187 R N -0.259 120.230 120.500 -0.017 0.000 2.943 187 R HA 0.367 4.707 4.340 -0.001 0.000 0.276 187 R C -0.190 176.166 176.300 0.095 0.000 1.076 187 R CA -0.389 55.685 56.100 -0.044 0.000 0.899 187 R CB 0.323 30.486 30.300 -0.229 0.000 1.424 187 R HN 0.467 nan 8.270 nan 0.000 0.344 188 G N 1.717 110.572 108.800 0.090 0.000 3.149 188 G HA2 -0.166 3.793 3.960 -0.001 0.000 0.685 188 G HA3 -0.166 3.793 3.960 -0.001 0.000 0.685 188 G C -0.714 174.294 174.900 0.180 0.000 1.589 188 G CA 0.740 45.914 45.100 0.124 0.000 1.187 188 G HN 0.969 nan 8.290 nan 0.000 0.604 189 D N -0.345 120.131 120.400 0.126 0.000 3.376 189 D HA 0.759 5.399 4.640 -0.001 0.000 0.344 189 D C 0.123 176.492 176.300 0.115 0.000 1.428 189 D CA 0.623 54.705 54.000 0.138 0.000 0.949 189 D CB 0.359 41.233 40.800 0.123 0.000 1.451 189 D HN 1.417 nan 8.370 nan 0.000 0.578 190 A N -0.525 122.371 122.820 0.127 0.000 2.320 190 A HA 0.698 5.017 4.320 -0.001 0.000 0.334 190 A C -0.398 177.224 177.584 0.062 0.000 1.147 190 A CA -0.476 51.624 52.037 0.105 0.000 0.820 190 A CB 0.765 19.857 19.000 0.153 0.000 1.218 190 A HN 0.629 nan 8.150 nan 0.000 0.482 191 c N -0.508 118.128 118.600 0.060 0.000 2.656 191 c HA 0.548 5.118 4.570 -0.001 0.000 0.404 191 c C 1.920 176.048 174.090 0.063 0.000 1.423 191 c CA -0.120 56.240 56.329 0.051 0.000 1.784 191 c CB 1.443 43.984 42.510 0.051 0.000 2.093 191 c HN 1.105 nan 8.230 nan 0.000 0.492 192 E N 0.899 121.139 120.200 0.067 0.000 2.110 192 E HA -0.063 4.286 4.350 -0.001 0.000 0.193 192 E C 2.013 178.677 176.600 0.108 0.000 0.988 192 E CA 1.864 58.320 56.400 0.094 0.000 0.804 192 E CB -0.617 29.136 29.700 0.088 0.000 0.745 192 E HN 0.863 nan 8.360 nan 0.000 0.458 193 G N -0.136 108.722 108.800 0.097 0.000 2.625 193 G HA2 -0.176 3.783 3.960 -0.001 0.000 0.214 193 G HA3 -0.176 3.783 3.960 -0.001 0.000 0.214 193 G C 0.893 175.875 174.900 0.136 0.000 1.132 193 G CA 0.795 45.960 45.100 0.109 0.000 0.782 193 G HN 0.228 nan 8.290 nan 0.000 0.538 194 D N 0.194 120.667 120.400 0.122 0.000 2.367 194 D HA 0.066 4.706 4.640 -0.001 0.000 0.207 194 D C 1.036 177.413 176.300 0.128 0.000 1.034 194 D CA 0.076 54.153 54.000 0.127 0.000 0.861 194 D CB 0.260 41.123 40.800 0.105 0.000 0.943 194 D HN 0.070 nan 8.370 nan 0.000 0.515 195 S N -0.210 115.564 115.700 0.123 0.000 2.561 195 S HA 0.239 4.709 4.470 -0.001 0.000 0.294 195 S C 1.575 176.237 174.600 0.103 0.000 1.294 195 S CA 0.940 59.223 58.200 0.138 0.000 1.055 195 S CB 0.787 64.123 63.200 0.226 0.000 0.819 195 S HN 0.500 nan 8.310 nan 0.000 0.503 196 G N 1.975 110.842 108.800 0.112 0.000 2.205 196 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.261 196 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.261 196 G C 0.411 175.409 174.900 0.164 0.000 0.980 196 G CA 0.002 45.167 45.100 0.109 0.000 0.632 196 G HN 1.142 nan 8.290 nan 0.000 0.533 197 G N 0.300 109.208 108.800 0.181 0.000 2.572 197 G HA2 0.596 4.556 3.960 -0.001 0.000 0.261 197 G HA3 0.596 4.556 3.960 -0.001 0.000 0.261 197 G C -2.248 172.808 174.900 0.260 0.000 1.197 197 G CA -0.568 44.658 45.100 0.210 0.000 0.870 197 G HN 0.279 nan 8.290 nan 0.000 0.548 198 P HA 0.298 nan 4.420 nan 0.000 0.281 198 P C -1.110 176.406 177.300 0.360 0.000 1.249 198 P CA -0.420 62.863 63.100 0.305 0.000 0.810 198 P CB 0.917 32.779 31.700 0.271 0.000 1.008 199 F N 3.602 123.690 119.950 0.231 0.000 2.434 199 F HA 0.419 4.946 4.527 -0.000 0.000 0.367 199 F C -0.689 175.215 175.800 0.174 0.000 1.093 199 F CA -0.909 57.200 58.000 0.181 0.000 1.085 199 F CB 0.417 39.484 39.000 0.112 0.000 1.322 199 F HN 0.110 nan 8.300 nan 0.000 0.452 200 V N 3.475 123.434 119.914 0.074 0.000 3.096 200 V HA 0.706 4.826 4.120 -0.001 0.000 0.319 200 V C -0.495 175.707 176.094 0.179 0.000 1.082 200 V CA -0.867 61.548 62.300 0.191 0.000 1.022 200 V CB 2.045 34.014 31.823 0.243 0.000 1.103 200 V HN 0.750 nan 8.190 nan 0.000 0.455 201 M N 1.850 121.616 119.600 0.275 0.000 2.322 201 M HA 0.444 4.924 4.480 -0.001 0.000 0.286 201 M C -0.938 175.305 176.300 -0.096 0.000 1.111 201 M CA -0.419 54.943 55.300 0.104 0.000 0.941 201 M CB 2.529 35.170 32.600 0.068 0.000 1.671 201 M HN 0.792 nan 8.290 nan 0.000 0.470 202 K N 1.418 121.468 120.400 -0.584 0.000 2.297 202 K HA 0.351 4.670 4.320 -0.001 0.000 0.286 202 K C 0.249 176.612 176.600 -0.394 0.000 1.053 202 K CA -0.016 55.709 56.287 -0.936 0.000 0.940 202 K CB 1.402 32.984 32.500 -1.529 0.000 1.019 202 K HN 0.748 nan 8.250 nan 0.000 0.475 203 S N 3.507 119.091 115.700 -0.193 0.000 2.343 203 S HA -0.114 4.355 4.470 -0.001 0.000 0.155 203 S C 0.716 175.239 174.600 -0.127 0.000 1.261 203 S CA 0.950 59.088 58.200 -0.103 0.000 2.081 203 S CB -0.355 62.872 63.200 0.046 0.000 0.460 203 S HN 1.020 nan 8.310 nan 0.000 0.370 204 N N 0.752 119.449 118.700 -0.004 0.000 2.300 204 N HA -0.374 4.365 4.740 -0.001 0.000 0.235 204 N C -0.057 175.450 175.510 -0.005 0.000 1.305 204 N CA 1.161 54.219 53.050 0.013 0.000 0.781 204 N CB -1.502 37.017 38.487 0.054 0.000 1.217 204 N HN 0.627 nan 8.380 nan 0.000 0.603 205 N N -1.321 117.350 118.700 -0.048 0.000 2.753 205 N HA -0.178 4.562 4.740 -0.001 0.000 0.251 205 N C -0.846 174.596 175.510 -0.114 0.000 1.097 205 N CA 1.413 54.406 53.050 -0.095 0.000 0.786 205 N CB -0.626 37.836 38.487 -0.042 0.000 1.137 205 N HN 0.568 nan 8.380 nan 0.000 0.566 206 R N -0.817 119.633 120.500 -0.083 0.000 2.428 206 R HA 0.365 4.704 4.340 -0.001 0.000 0.294 206 R C -0.493 175.667 176.300 -0.233 0.000 1.000 206 R CA -0.547 55.475 56.100 -0.130 0.000 0.960 206 R CB 0.648 30.820 30.300 -0.214 0.000 1.076 206 R HN 0.117 nan 8.270 nan 0.000 0.475 207 W N 2.108 123.282 121.300 -0.209 0.000 2.315 207 W HA 0.248 4.907 4.660 -0.001 0.000 0.316 207 W C -0.432 175.803 176.519 -0.472 0.000 1.211 207 W CA 0.166 57.367 57.345 -0.240 0.000 1.201 207 W CB 0.534 29.800 29.460 -0.324 0.000 1.184 207 W HN 0.416 nan 8.180 nan 0.000 0.544 208 Y N 1.315 121.603 120.300 -0.021 0.000 2.391 208 Y HA 0.189 4.738 4.550 -0.001 0.000 0.341 208 Y C 0.122 176.016 175.900 -0.010 0.000 0.965 208 Y CA -1.351 56.717 58.100 -0.054 0.000 1.067 208 Y CB 1.821 40.258 38.460 -0.039 0.000 1.199 208 Y HN 0.311 nan 8.280 nan 0.000 0.450 209 Q N 3.611 123.471 119.800 0.101 0.000 2.344 209 Q HA 0.172 4.511 4.340 -0.001 0.000 0.253 209 Q C 0.057 176.201 176.000 0.240 0.000 1.050 209 Q CA -0.311 55.580 55.803 0.146 0.000 0.912 209 Q CB 0.605 29.393 28.738 0.083 0.000 1.258 209 Q HN 0.760 nan 8.270 nan 0.000 0.443 210 M N 2.099 121.884 119.600 0.307 0.000 2.435 210 M HA 0.273 4.752 4.480 -0.001 0.000 0.265 210 M C 0.741 177.219 176.300 0.298 0.000 1.104 210 M CA 0.601 56.034 55.300 0.222 0.000 1.140 210 M CB 0.041 32.701 32.600 0.101 0.000 1.372 210 M HN 0.591 nan 8.290 nan 0.000 0.456 211 G N 0.073 109.144 108.800 0.452 0.000 2.708 211 G HA2 0.731 4.691 3.960 -0.001 0.000 0.289 211 G HA3 0.731 4.691 3.960 -0.001 0.000 0.289 211 G C -1.468 173.681 174.900 0.414 0.000 1.416 211 G CA -0.612 44.757 45.100 0.449 0.000 0.829 211 G HN 0.121 nan 8.290 nan 0.000 0.480 212 I N 0.344 121.114 120.570 0.334 0.000 2.509 212 I HA 0.284 4.453 4.170 -0.001 0.000 0.293 212 I C -0.096 176.146 176.117 0.209 0.000 1.020 212 I CA -1.124 60.345 61.300 0.282 0.000 1.088 212 I CB 2.448 40.570 38.000 0.202 0.000 1.267 212 I HN 0.121 nan 8.210 nan 0.000 0.430 213 V N 4.742 124.759 119.914 0.171 0.000 2.425 213 V HA -0.035 4.085 4.120 -0.001 0.000 0.276 213 V C 1.044 177.090 176.094 -0.080 0.000 1.017 213 V CA 0.608 62.826 62.300 -0.136 0.000 1.062 213 V CB 0.750 32.576 31.823 0.004 0.000 0.997 213 V HN 0.963 nan 8.190 nan 0.000 0.476 214 S N 3.599 119.173 115.700 -0.209 0.000 2.502 214 S HA 0.469 4.938 4.470 -0.001 0.000 0.228 214 S C 0.674 175.218 174.600 -0.093 0.000 1.061 214 S CA 0.554 58.729 58.200 -0.040 0.000 0.935 214 S CB 0.309 63.480 63.200 -0.050 0.000 0.809 214 S HN 1.109 nan 8.310 nan 0.000 0.510 215 A N 0.526 123.260 122.820 -0.143 0.000 2.562 215 A HA 0.597 4.916 4.320 -0.001 0.000 0.297 215 A C -0.157 177.354 177.584 -0.121 0.000 1.100 215 A CA -0.160 51.829 52.037 -0.081 0.000 0.914 215 A CB 0.241 19.260 19.000 0.032 0.000 1.490 215 A HN 0.456 nan 8.150 nan 0.000 0.391 216 G N 1.157 109.883 108.800 -0.123 0.000 2.348 216 G HA2 0.709 4.668 3.960 -0.001 0.000 0.312 216 G HA3 0.709 4.668 3.960 -0.001 0.000 0.312 216 G C 0.397 175.265 174.900 -0.054 0.000 1.126 216 G CA 0.317 45.352 45.100 -0.109 0.000 0.865 216 G HN 1.530 nan 8.290 nan 0.000 0.474 220 c N -0.282 118.319 118.600 0.001 0.000 5.885 220 c HA -0.214 4.355 4.570 -0.001 0.000 0.328 220 c C 1.342 175.437 174.090 0.009 0.000 2.433 220 c CA 2.215 58.548 56.329 0.007 0.000 2.197 220 c CB -1.749 40.775 42.510 0.022 0.000 3.236 220 c HN 2.006 nan 8.230 nan 0.000 0.260 224 K N 0.146 120.316 120.400 -0.383 0.000 2.120 224 K HA 0.633 4.952 4.320 -0.001 0.000 0.245 224 K C -0.935 175.308 176.600 -0.595 0.000 1.024 224 K CA -0.245 55.779 56.287 -0.439 0.000 0.906 224 K CB 1.033 33.402 32.500 -0.219 0.000 1.051 224 K HN 0.353 nan 8.250 nan 0.000 0.491 225 Y N -1.112 119.051 120.300 -0.228 0.000 2.686 225 Y HA 0.477 5.026 4.550 -0.001 0.000 0.330 225 Y C 0.606 176.266 175.900 -0.400 0.000 1.082 225 Y CA -0.914 57.039 58.100 -0.244 0.000 1.158 225 Y CB 1.486 39.807 38.460 -0.230 0.000 1.333 225 Y HN 0.826 nan 8.280 nan 0.000 0.519 226 G N 0.121 108.888 108.800 -0.055 0.000 2.389 226 G HA2 0.548 4.507 3.960 -0.001 0.000 0.317 226 G HA3 0.548 4.507 3.960 -0.001 0.000 0.317 226 G C -1.835 172.924 174.900 -0.234 0.000 1.137 226 G CA -0.293 44.721 45.100 -0.142 0.000 0.870 226 G HN 0.215 nan 8.290 nan 0.000 0.496 227 F N 0.236 120.068 119.950 -0.197 0.000 2.469 227 F HA 0.586 5.113 4.527 0.000 0.000 0.332 227 F C -0.521 174.929 175.800 -0.584 0.000 1.103 227 F CA -0.908 56.953 58.000 -0.233 0.000 0.979 227 F CB 1.969 40.877 39.000 -0.153 0.000 1.137 227 F HN 0.289 nan 8.300 nan 0.000 0.463 228 Y N -0.160 119.937 120.300 -0.339 0.000 2.536 228 Y HA 0.482 5.031 4.550 -0.001 0.000 0.347 228 Y C 0.180 175.871 175.900 -0.349 0.000 1.000 228 Y CA -1.397 56.395 58.100 -0.513 0.000 1.051 228 Y CB 1.694 39.445 38.460 -1.181 0.000 1.259 228 Y HN 0.382 nan 8.280 nan 0.000 0.468 229 T N 2.033 116.591 114.554 0.005 0.000 2.794 229 T HA 0.011 4.361 4.350 -0.001 0.000 0.296 229 T C -0.137 174.714 174.700 0.250 0.000 0.949 229 T CA -0.321 61.841 62.100 0.104 0.000 1.101 229 T CB -0.071 68.862 68.868 0.109 0.000 0.905 229 T HN 0.476 nan 8.240 nan 0.000 0.516 230 H N 4.687 123.888 119.070 0.220 0.000 3.356 230 H HA 0.114 4.670 4.556 0.000 0.000 0.260 230 H C 1.227 176.688 175.328 0.221 0.000 1.570 230 H CA -0.541 55.693 56.048 0.311 0.000 1.547 230 H CB -0.519 29.386 29.762 0.238 0.000 1.774 230 H HN 0.420 nan 8.280 nan 0.000 0.542 231 V N 4.883 125.017 119.914 0.366 0.000 2.277 231 V HA -0.362 3.757 4.120 -0.001 0.000 0.253 231 V C 2.235 178.526 176.094 0.329 0.000 1.067 231 V CA 2.278 64.766 62.300 0.312 0.000 1.047 231 V CB -0.927 31.064 31.823 0.280 0.000 0.649 231 V HN 0.575 nan 8.190 nan 0.000 0.447 232 F N 0.763 120.901 119.950 0.314 0.000 2.134 232 F HA -0.117 4.410 4.527 -0.000 0.000 0.299 232 F C 2.580 178.487 175.800 0.178 0.000 1.097 232 F CA 1.657 59.800 58.000 0.238 0.000 1.264 232 F CB -0.400 38.734 39.000 0.224 0.000 1.001 232 F HN -0.082 nan 8.300 nan 0.000 0.479 233 R N 0.347 120.852 120.500 0.007 0.000 2.127 233 R HA -0.091 4.248 4.340 -0.001 0.000 0.238 233 R C 1.638 177.831 176.300 -0.179 0.000 1.134 233 R CA 1.366 57.304 56.100 -0.269 0.000 0.975 233 R CB -0.530 29.576 30.300 -0.322 0.000 0.865 233 R HN 0.372 nan 8.270 nan 0.000 0.447 234 L N 0.031 121.236 121.223 -0.030 0.000 2.741 234 L HA 0.141 4.480 4.340 -0.001 0.000 0.237 234 L C 1.909 178.861 176.870 0.137 0.000 1.178 234 L CA -0.090 54.795 54.840 0.074 0.000 0.973 234 L CB 0.109 42.235 42.059 0.112 0.000 1.255 234 L HN -0.008 nan 8.230 nan 0.000 0.498 235 K N 1.176 121.554 120.400 -0.037 0.000 2.097 235 K HA -0.141 4.179 4.320 -0.001 0.000 0.206 235 K C 1.873 178.460 176.600 -0.021 0.000 1.049 235 K CA 1.255 57.527 56.287 -0.026 0.000 0.933 235 K CB 0.215 32.647 32.500 -0.112 0.000 0.717 235 K HN 0.211 nan 8.250 nan 0.000 0.442 236 K N -0.662 119.712 120.400 -0.042 0.000 2.147 236 K HA -0.198 4.121 4.320 -0.001 0.000 0.205 236 K C 1.777 178.396 176.600 0.032 0.000 1.049 236 K CA 1.518 57.793 56.287 -0.019 0.000 0.936 236 K CB -0.213 32.275 32.500 -0.020 0.000 0.722 236 K HN 0.335 nan 8.250 nan 0.000 0.446 237 W N 1.769 123.043 121.300 -0.044 0.000 2.407 237 W HA -0.075 4.583 4.660 -0.003 0.000 0.305 237 W C 1.511 177.978 176.519 -0.086 0.000 1.196 237 W CA 1.034 58.355 57.345 -0.041 0.000 1.311 237 W CB -0.249 29.249 29.460 0.064 0.000 1.135 237 W HN -0.130 nan 8.180 nan 0.000 0.514 238 I N 0.833 121.330 120.570 -0.122 0.000 2.248 238 I HA -0.383 3.787 4.170 -0.001 0.000 0.248 238 I C 2.604 178.426 176.117 -0.492 0.000 1.107 238 I CA 1.341 62.405 61.300 -0.394 0.000 1.373 238 I CB -0.694 37.253 38.000 -0.088 0.000 1.055 238 I HN 0.106 nan 8.210 nan 0.000 0.418 239 Q N 0.675 120.289 119.800 -0.309 0.000 2.079 239 Q HA -0.214 4.126 4.340 -0.001 0.000 0.200 239 Q C 2.199 178.001 176.000 -0.330 0.000 0.974 239 Q CA 1.371 57.005 55.803 -0.282 0.000 0.840 239 Q CB -0.317 28.325 28.738 -0.161 0.000 0.898 239 Q HN 0.488 nan 8.270 nan 0.000 0.430 240 K N 0.431 120.638 120.400 -0.322 0.000 2.032 240 K HA -0.137 4.182 4.320 -0.001 0.000 0.209 240 K C 2.078 178.438 176.600 -0.400 0.000 1.048 240 K CA 1.398 57.510 56.287 -0.292 0.000 0.927 240 K CB 0.045 32.408 32.500 -0.228 0.000 0.712 240 K HN -0.017 nan 8.250 nan 0.000 0.441 241 V N 1.528 121.041 119.914 -0.668 0.000 2.261 241 V HA -0.262 3.857 4.120 -0.001 0.000 0.246 241 V C 2.305 177.999 176.094 -0.666 0.000 1.047 241 V CA 1.914 63.751 62.300 -0.772 0.000 1.015 241 V CB -0.336 30.780 31.823 -1.178 0.000 0.642 241 V HN 0.342 nan 8.190 nan 0.000 0.446 242 I N -0.021 120.073 120.570 -0.793 0.000 2.546 242 I HA -0.173 3.997 4.170 -0.001 0.000 0.255 242 I C 2.077 178.021 176.117 -0.288 0.000 1.163 242 I CA 1.220 62.096 61.300 -0.708 0.000 1.457 242 I CB -0.369 37.085 38.000 -0.910 0.000 1.092 242 I HN 0.332 nan 8.210 nan 0.000 0.434 243 D N 0.378 120.611 120.400 -0.279 0.000 2.091 243 D HA -0.222 4.418 4.640 -0.001 0.000 0.199 243 D C 2.056 178.307 176.300 -0.082 0.000 0.980 243 D CA 0.969 54.856 54.000 -0.188 0.000 0.831 243 D CB -0.272 40.428 40.800 -0.167 0.000 0.987 243 D HN 0.289 nan 8.370 nan 0.000 0.460 244 Q N -0.415 119.345 119.800 -0.068 0.000 2.508 244 Q HA -0.107 4.232 4.340 -0.001 0.000 0.214 244 Q C 0.491 176.597 176.000 0.175 0.000 0.979 244 Q CA 0.325 56.139 55.803 0.019 0.000 0.911 244 Q CB -0.317 28.405 28.738 -0.026 0.000 0.969 244 Q HN 0.391 nan 8.270 nan 0.000 0.504 245 F N -2.129 117.798 119.950 -0.038 0.000 2.945 245 F HA -0.367 4.159 4.527 -0.002 0.000 0.334 245 F C 0.490 176.404 175.800 0.191 0.000 0.683 245 F CA 0.288 58.358 58.000 0.117 0.000 1.044 245 F CB -0.876 38.193 39.000 0.114 0.000 1.478 245 F HN 0.416 nan 8.300 nan 0.000 0.324 246 G N 0.000 108.923 108.800 0.204 0.000 5.446 246 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 246 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 246 G CA 0.000 45.215 45.100 0.192 0.000 0.502 246 G HN 0.000 nan 8.290 nan 0.000 0.925