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 1a46_1_H DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK EXXXGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQF G VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.154 176.117 0.062 0.000 1.063 16 I CA 0.000 61.340 61.300 0.066 0.000 1.566 16 I CB 0.000 38.025 38.000 0.041 0.000 1.214 17 V N 5.958 125.914 119.914 0.069 0.000 2.383 17 V HA 0.415 4.494 4.120 -0.068 0.000 0.275 17 V C 0.730 176.861 176.094 0.062 0.000 1.036 17 V CA -0.230 62.106 62.300 0.061 0.000 0.889 17 V CB 1.017 32.877 31.823 0.062 0.000 0.985 17 V HN 0.869 nan 8.190 nan 0.000 0.459 18 E N 1.878 122.107 120.200 0.047 0.000 2.694 18 E HA -0.164 4.145 4.350 -0.068 0.000 0.272 18 E C 0.597 177.225 176.600 0.046 0.000 1.040 18 E CA 0.939 57.364 56.400 0.042 0.000 0.809 18 E CB -1.236 28.492 29.700 0.046 0.000 1.389 18 E HN 0.973 nan 8.360 nan 0.000 0.413 19 G N -0.015 108.809 108.800 0.041 0.000 2.641 19 G HA2 0.714 4.633 3.960 -0.068 0.000 0.239 19 G HA3 0.714 4.633 3.960 -0.068 0.000 0.239 19 G C -0.031 174.881 174.900 0.020 0.000 1.402 19 G CA 0.408 45.529 45.100 0.034 0.000 1.046 19 G HN 0.361 nan 8.290 nan 0.000 0.565 20 S N -1.247 114.458 115.700 0.008 0.000 2.638 20 S HA 0.472 4.901 4.470 -0.068 0.000 0.274 20 S C -1.761 172.835 174.600 -0.007 0.000 1.157 20 S CA -0.924 57.279 58.200 0.005 0.000 0.826 20 S CB 1.893 65.099 63.200 0.009 0.000 1.139 20 S HN 0.392 nan 8.310 nan 0.000 0.474 21 D N 1.556 121.957 120.400 0.002 0.000 2.455 21 D HA 0.486 5.085 4.640 -0.068 0.000 0.241 21 D C 0.562 176.871 176.300 0.015 0.000 1.138 21 D CA 0.381 54.385 54.000 0.006 0.000 0.877 21 D CB 0.730 41.551 40.800 0.034 0.000 1.187 21 D HN 0.843 nan 8.370 nan 0.000 0.451 22 A N 2.749 125.580 122.820 0.017 0.000 2.332 22 A HA 0.229 4.508 4.320 -0.068 0.000 0.258 22 A C 0.458 178.085 177.584 0.070 0.000 1.087 22 A CA -0.465 51.577 52.037 0.007 0.000 0.802 22 A CB 0.321 19.295 19.000 -0.043 0.000 1.042 22 A HN 0.541 nan 8.150 nan 0.000 0.489 23 E N 0.645 120.831 120.200 -0.024 0.000 2.349 23 E HA 0.283 4.592 4.350 -0.068 0.000 0.262 23 E C -0.291 176.215 176.600 -0.157 0.000 1.088 23 E CA -0.665 55.693 56.400 -0.070 0.000 0.899 23 E CB 0.580 30.235 29.700 -0.076 0.000 1.044 23 E HN 0.449 nan 8.360 nan 0.000 0.420 24 I N 1.456 121.879 120.570 -0.245 0.000 2.752 24 I HA -0.024 4.105 4.170 -0.068 0.000 0.287 24 I C 1.562 177.590 176.117 -0.148 0.000 1.188 24 I CA 0.877 62.002 61.300 -0.293 0.000 1.427 24 I CB -0.269 37.597 38.000 -0.223 0.000 1.365 24 I HN 0.962 nan 8.210 nan 0.000 0.585 25 G N 4.919 113.659 108.800 -0.099 0.000 2.166 25 G HA2 -0.345 3.574 3.960 -0.068 0.000 0.260 25 G HA3 -0.345 3.574 3.960 -0.068 0.000 0.260 25 G C 1.007 175.737 174.900 -0.283 0.000 0.986 25 G CA 0.759 45.770 45.100 -0.149 0.000 0.683 25 G HN 0.655 nan 8.290 nan 0.000 0.527 26 M N -0.077 119.346 119.600 -0.296 0.000 2.175 26 M HA 0.063 4.502 4.480 -0.068 0.000 0.264 26 M C 0.698 176.608 176.300 -0.651 0.000 1.063 26 M CA 1.883 56.954 55.300 -0.381 0.000 1.119 26 M CB 0.160 32.601 32.600 -0.266 0.000 1.377 26 M HN 0.211 nan 8.290 nan 0.000 0.415 27 S N 0.679 115.957 115.700 -0.703 0.000 2.158 27 S HA 0.297 4.726 4.470 -0.068 0.000 0.160 27 S C -2.084 171.847 174.600 -1.115 0.000 1.693 27 S CA -1.094 56.395 58.200 -1.184 0.000 1.251 27 S CB 0.982 63.733 63.200 -0.749 0.000 1.153 27 S HN 0.239 nan 8.310 nan 0.000 0.439 28 P HA 0.013 nan 4.420 nan 0.000 0.233 28 P C 0.602 177.729 177.300 -0.288 0.000 1.167 28 P CA 0.480 63.269 63.100 -0.519 0.000 0.770 28 P CB -0.233 31.276 31.700 -0.319 0.000 0.837 29 W N -0.935 120.347 121.300 -0.031 0.000 3.290 29 W HA 0.398 5.022 4.660 -0.060 0.000 0.287 29 W C 0.503 177.040 176.519 0.031 0.000 1.288 29 W CA -0.613 56.728 57.345 -0.008 0.000 1.725 29 W CB -1.407 28.040 29.460 -0.022 0.000 1.103 29 W HN -0.158 nan 8.180 nan 0.000 0.670 30 Q N 2.315 122.116 119.800 0.000 0.000 2.289 30 Q HA 0.286 4.585 4.340 -0.068 0.000 0.273 30 Q C -0.607 175.516 176.000 0.206 0.000 1.029 30 Q CA 0.181 56.036 55.803 0.086 0.000 0.896 30 Q CB 0.851 29.517 28.738 -0.120 0.000 1.182 30 Q HN 0.135 nan 8.270 nan 0.000 0.385 31 V N 5.228 125.304 119.914 0.270 0.000 2.769 31 V HA 0.473 4.553 4.120 -0.068 0.000 0.312 31 V C -0.243 176.085 176.094 0.390 0.000 1.058 31 V CA -0.968 61.505 62.300 0.289 0.000 0.952 31 V CB 1.839 33.799 31.823 0.229 0.000 1.019 31 V HN 0.943 nan 8.190 nan 0.000 0.445 32 M N 4.257 124.033 119.600 0.294 0.000 2.149 32 M HA 0.529 4.968 4.480 -0.068 0.000 0.342 32 M C -1.484 174.917 176.300 0.169 0.000 1.068 32 M CA -0.456 54.963 55.300 0.199 0.000 0.991 32 M CB 0.900 33.409 32.600 -0.152 0.000 1.596 32 M HN 0.535 nan 8.290 nan 0.000 0.439 33 L N 5.668 127.004 121.223 0.187 0.000 2.319 33 L HA 0.424 4.723 4.340 -0.068 0.000 0.280 33 L C -1.164 175.827 176.870 0.202 0.000 1.099 33 L CA -0.145 54.793 54.840 0.164 0.000 0.828 33 L CB 0.647 42.779 42.059 0.122 0.000 1.150 33 L HN 0.691 nan 8.230 nan 0.000 0.442 34 F N 4.051 124.002 119.950 0.003 0.000 2.561 34 F HA 0.468 4.965 4.527 -0.050 0.000 0.313 34 F C 0.273 176.066 175.800 -0.012 0.000 1.126 34 F CA -0.653 57.336 58.000 -0.018 0.000 0.918 34 F CB 1.413 40.393 39.000 -0.034 0.000 1.199 34 F HN 0.376 nan 8.300 nan 0.000 0.444 35 R N 1.478 121.614 120.500 -0.606 0.000 2.650 35 R HA 0.430 4.729 4.340 -0.068 0.000 0.232 35 R C -0.470 175.508 176.300 -0.536 0.000 1.247 35 R CA -0.501 55.325 56.100 -0.457 0.000 1.061 35 R CB 0.754 30.832 30.300 -0.371 0.000 1.279 35 R HN 0.629 nan 8.270 nan 0.000 0.549 36 S N 1.437 117.053 115.700 -0.140 0.000 2.465 36 S HA 0.262 4.691 4.470 -0.068 0.000 0.279 36 S C -2.108 172.433 174.600 -0.099 0.000 1.201 36 S CA -1.463 56.675 58.200 -0.104 0.000 1.053 36 S CB 0.785 63.950 63.200 -0.059 0.000 0.953 36 S HN 0.297 nan 8.310 nan 0.000 0.488 37 P HA 0.037 nan 4.420 nan 0.000 0.266 37 P C -0.771 176.415 177.300 -0.191 0.000 1.193 37 P CA -0.125 62.911 63.100 -0.107 0.000 0.770 37 P CB 0.316 31.963 31.700 -0.087 0.000 0.836 38 Q N 1.921 121.614 119.800 -0.179 0.000 2.300 38 Q HA 0.140 4.439 4.340 -0.068 0.000 0.262 38 Q C 0.223 175.959 176.000 -0.441 0.000 1.109 38 Q CA 0.335 55.934 55.803 -0.340 0.000 0.905 38 Q CB 0.183 28.931 28.738 0.017 0.000 1.280 38 Q HN 0.534 nan 8.270 nan 0.000 0.426 39 E N 1.338 121.066 120.200 -0.786 0.000 2.412 39 E HA 0.396 4.705 4.350 -0.068 0.000 0.279 39 E C -1.377 174.979 176.600 -0.406 0.000 0.984 39 E CA -1.088 55.065 56.400 -0.412 0.000 0.788 39 E CB 0.901 30.479 29.700 -0.204 0.000 1.277 39 E HN 0.274 nan 8.360 nan 0.000 0.455 40 L N 2.217 123.398 121.223 -0.069 0.000 2.410 40 L HA 0.154 4.453 4.340 -0.068 0.000 0.273 40 L C -0.354 176.519 176.870 0.004 0.000 1.144 40 L CA -0.141 54.730 54.840 0.051 0.000 0.863 40 L CB 0.675 42.785 42.059 0.085 0.000 1.140 40 L HN 0.809 nan 8.230 nan 0.000 0.463 41 L N 4.656 125.888 121.223 0.015 0.000 2.200 41 L HA 0.289 4.588 4.340 -0.068 0.000 0.200 41 L C 0.412 177.319 176.870 0.061 0.000 1.072 41 L CA 0.962 55.813 54.840 0.018 0.000 0.787 41 L CB 0.102 42.160 42.059 -0.001 0.000 0.957 41 L HN 0.823 nan 8.230 nan 0.000 0.459 42 c N -3.360 115.298 118.600 0.098 0.000 3.249 42 c HA 0.617 5.147 4.570 -0.068 0.000 0.350 42 c C 0.313 174.516 174.090 0.188 0.000 1.431 42 c CA -0.935 55.467 56.329 0.121 0.000 1.209 42 c CB 0.762 43.307 42.510 0.059 0.000 1.546 42 c HN 0.423 nan 8.230 nan 0.000 0.450 43 G N 0.017 108.938 108.800 0.202 0.000 2.522 43 G HA2 0.876 4.795 3.960 -0.068 0.000 0.304 43 G HA3 0.876 4.795 3.960 -0.068 0.000 0.304 43 G C -0.638 174.384 174.900 0.204 0.000 1.210 43 G CA 0.467 45.718 45.100 0.251 0.000 0.960 43 G HN 1.747 nan 8.290 nan 0.000 0.497 44 A N -0.875 122.078 122.820 0.223 0.000 2.515 44 A HA 0.813 5.092 4.320 -0.068 0.000 0.292 44 A C -0.479 177.241 177.584 0.227 0.000 1.065 44 A CA 0.156 52.315 52.037 0.204 0.000 0.641 44 A CB 0.963 20.076 19.000 0.188 0.000 1.306 44 A HN 2.159 nan 8.150 nan 0.000 0.441 45 S N 0.041 115.876 115.700 0.225 0.000 2.541 45 S HA 0.683 5.112 4.470 -0.068 0.000 0.280 45 S C -0.977 173.760 174.600 0.229 0.000 1.112 45 S CA -0.632 57.718 58.200 0.250 0.000 0.925 45 S CB 1.500 64.838 63.200 0.230 0.000 1.067 45 S HN 1.307 nan 8.310 nan 0.000 0.479 46 L N 4.811 126.187 121.223 0.255 0.000 2.281 46 L HA 0.446 4.745 4.340 -0.068 0.000 0.285 46 L C 0.764 177.726 176.870 0.153 0.000 1.074 46 L CA -0.507 54.458 54.840 0.210 0.000 0.817 46 L CB 0.849 43.028 42.059 0.201 0.000 1.168 46 L HN 1.005 nan 8.230 nan 0.000 0.434 47 I N 1.082 121.742 120.570 0.149 0.000 4.035 47 I HA 0.204 4.333 4.170 -0.068 0.000 0.321 47 I C 0.571 176.757 176.117 0.114 0.000 1.289 47 I CA 0.023 61.379 61.300 0.094 0.000 1.236 47 I CB 0.708 38.760 38.000 0.087 0.000 1.076 47 I HN 0.570 nan 8.210 nan 0.000 0.418 48 S N 0.961 116.786 115.700 0.208 0.000 2.724 48 S HA 0.180 4.609 4.470 -0.068 0.000 0.278 48 S C -0.121 174.701 174.600 0.369 0.000 1.190 48 S CA 0.067 58.430 58.200 0.271 0.000 0.860 48 S CB 0.971 64.347 63.200 0.294 0.000 1.206 48 S HN 0.332 nan 8.310 nan 0.000 0.507 49 D N -0.187 120.449 120.400 0.392 0.000 2.355 49 D HA 0.086 4.685 4.640 -0.068 0.000 0.218 49 D C 1.147 177.530 176.300 0.139 0.000 1.004 49 D CA 0.287 54.475 54.000 0.313 0.000 0.880 49 D CB -0.140 40.654 40.800 -0.011 0.000 0.911 49 D HN 0.507 nan 8.370 nan 0.000 0.528 50 R N -1.624 118.933 120.500 0.094 0.000 2.509 50 R HA 0.210 4.509 4.340 -0.068 0.000 0.297 50 R C -0.688 175.435 176.300 -0.295 0.000 0.951 50 R CA -0.322 55.693 56.100 -0.142 0.000 1.103 50 R CB 0.704 30.825 30.300 -0.299 0.000 1.283 50 R HN 0.015 nan 8.270 nan 0.000 0.534 51 W N 0.081 121.441 121.300 0.100 0.000 2.702 51 W HA 0.501 5.120 4.660 -0.068 0.000 0.331 51 W C -0.741 175.842 176.519 0.106 0.000 1.049 51 W CA -0.734 56.665 57.345 0.091 0.000 1.230 51 W CB 1.765 31.261 29.460 0.060 0.000 1.408 51 W HN -0.373 nan 8.180 nan 0.000 0.492 52 V N 4.365 124.510 119.914 0.385 0.000 2.604 52 V HA 0.472 4.551 4.120 -0.068 0.000 0.305 52 V C -1.005 175.259 176.094 0.284 0.000 1.043 52 V CA -1.061 61.408 62.300 0.282 0.000 0.888 52 V CB 1.729 33.682 31.823 0.217 0.000 0.995 52 V HN 0.345 nan 8.190 nan 0.000 0.429 53 L N 3.998 125.362 121.223 0.235 0.000 2.329 53 L HA 0.874 5.173 4.340 -0.068 0.000 0.279 53 L C -0.073 176.914 176.870 0.195 0.000 1.014 53 L CA 0.828 55.800 54.840 0.221 0.000 0.814 53 L CB 1.913 44.090 42.059 0.196 0.000 1.257 53 L HN 0.840 nan 8.230 nan 0.000 0.424 54 T N 2.670 117.333 114.554 0.181 0.000 2.681 54 T HA 0.784 5.093 4.350 -0.068 0.000 0.296 54 T C -1.310 173.442 174.700 0.085 0.000 1.157 54 T CA -0.099 62.078 62.100 0.128 0.000 1.025 54 T CB 1.326 70.255 68.868 0.101 0.000 1.441 54 T HN 0.808 nan 8.240 nan 0.000 0.504 55 A N 0.986 123.812 122.820 0.010 0.000 2.354 55 A HA 0.640 4.919 4.320 -0.068 0.000 0.281 55 A C 1.506 178.978 177.584 -0.187 0.000 1.174 55 A CA 0.320 52.313 52.037 -0.072 0.000 0.828 55 A CB -0.104 18.820 19.000 -0.127 0.000 1.099 55 A HN 1.123 nan 8.150 nan 0.000 0.516 56 A N 2.082 124.757 122.820 -0.242 0.000 1.986 56 A HA -0.207 4.072 4.320 -0.068 0.000 0.220 56 A C 1.781 179.130 177.584 -0.391 0.000 1.171 56 A CA 1.840 53.623 52.037 -0.422 0.000 0.640 56 A CB -0.947 17.491 19.000 -0.937 0.000 0.811 56 A HN 1.103 nan 8.150 nan 0.000 0.451 57 H N -2.317 116.613 119.070 -0.234 0.000 2.563 57 H HA 0.010 4.526 4.556 -0.068 0.000 0.272 57 H C 1.569 176.917 175.328 0.034 0.000 1.005 57 H CA 1.062 57.127 56.048 0.028 0.000 1.171 57 H CB -0.621 29.245 29.762 0.174 0.000 1.351 57 H HN 0.419 nan 8.280 nan 0.000 0.602 58 c N 1.163 119.533 118.600 -0.382 0.000 2.468 58 c HA 0.233 4.762 4.570 -0.068 0.000 0.277 58 c C 1.438 175.482 174.090 -0.076 0.000 1.400 58 c CA -0.208 55.986 56.329 -0.225 0.000 1.770 58 c CB -0.562 41.818 42.510 -0.217 0.000 1.905 58 c HN 0.381 nan 8.230 nan 0.000 0.519 59 L N -0.370 120.815 121.223 -0.063 0.000 2.358 59 L HA 0.402 4.701 4.340 -0.068 0.000 0.268 59 L C 0.333 177.195 176.870 -0.013 0.000 1.032 59 L CA -0.019 54.804 54.840 -0.028 0.000 0.805 59 L CB 0.820 42.866 42.059 -0.022 0.000 1.253 59 L HN -0.111 nan 8.230 nan 0.000 0.452 60 T N -0.611 113.926 114.554 -0.028 0.000 2.943 60 T HA 0.130 4.439 4.350 -0.068 0.000 0.284 60 T C 0.871 175.555 174.700 -0.026 0.000 1.015 60 T CA -0.621 61.461 62.100 -0.031 0.000 1.042 60 T CB 1.339 70.188 68.868 -0.032 0.000 1.055 60 T HN 0.622 nan 8.240 nan 0.000 0.500 61 E N 2.059 122.241 120.200 -0.031 0.000 2.171 61 E HA -0.180 4.129 4.350 -0.068 0.000 0.197 61 E C 1.292 177.883 176.600 -0.015 0.000 0.997 61 E CA 1.272 57.658 56.400 -0.023 0.000 0.810 61 E CB -0.348 29.330 29.700 -0.035 0.000 0.738 61 E HN 0.407 nan 8.360 nan 0.000 0.467 62 N N 1.183 119.872 118.700 -0.019 0.000 2.459 62 N HA -0.077 4.622 4.740 -0.068 0.000 0.181 62 N C 0.842 176.344 175.510 -0.013 0.000 1.046 62 N CA 0.863 53.904 53.050 -0.015 0.000 0.904 62 N CB -0.063 38.413 38.487 -0.019 0.000 0.964 62 N HN 0.198 nan 8.380 nan 0.000 0.444 63 D N 0.030 120.420 120.400 -0.018 0.000 2.317 63 D HA 0.071 4.670 4.640 -0.068 0.000 0.211 63 D C 0.521 176.809 176.300 -0.021 0.000 0.966 63 D CA 0.478 54.463 54.000 -0.025 0.000 0.876 63 D CB 0.503 41.284 40.800 -0.032 0.000 0.927 63 D HN 0.262 nan 8.370 nan 0.000 0.519 64 L N -0.867 120.356 121.223 0.001 0.000 2.277 64 L HA 0.552 4.851 4.340 -0.068 0.000 0.254 64 L C -0.948 175.960 176.870 0.062 0.000 1.044 64 L CA -1.130 53.725 54.840 0.025 0.000 0.842 64 L CB 1.493 43.570 42.059 0.031 0.000 1.422 64 L HN -0.345 nan 8.230 nan 0.000 0.422 65 L N 0.669 121.962 121.223 0.117 0.000 2.409 65 L HA 0.616 4.915 4.340 -0.068 0.000 0.262 65 L C -0.690 176.271 176.870 0.153 0.000 0.992 65 L CA -0.499 54.426 54.840 0.141 0.000 0.817 65 L CB 2.323 44.499 42.059 0.194 0.000 1.350 65 L HN 0.243 nan 8.230 nan 0.000 0.411 66 V N 3.462 123.442 119.914 0.109 0.000 2.328 66 V HA 0.506 4.585 4.120 -0.068 0.000 0.278 66 V C -0.130 176.010 176.094 0.077 0.000 1.021 66 V CA -0.623 61.739 62.300 0.104 0.000 0.838 66 V CB 1.274 33.154 31.823 0.095 0.000 0.999 66 V HN 0.600 nan 8.190 nan 0.000 0.447 67 R N 6.263 126.799 120.500 0.060 0.000 2.288 67 R HA 0.627 4.926 4.340 -0.068 0.000 0.326 67 R C -0.878 175.455 176.300 0.055 0.000 0.959 67 R CA -0.378 55.726 56.100 0.007 0.000 0.834 67 R CB 1.442 31.671 30.300 -0.119 0.000 1.157 67 R HN 0.596 nan 8.270 nan 0.000 0.470 68 I N 0.699 121.312 120.570 0.072 0.000 2.460 68 I HA 0.444 4.573 4.170 -0.068 0.000 0.298 68 I C 1.033 177.203 176.117 0.088 0.000 0.989 68 I CA -0.647 60.719 61.300 0.109 0.000 1.173 68 I CB 1.821 39.897 38.000 0.126 0.000 1.338 68 I HN 0.882 nan 8.210 nan 0.000 0.456 69 G N 3.759 112.628 108.800 0.115 0.000 2.132 69 G HA2 -0.212 3.707 3.960 -0.068 0.000 0.228 69 G HA3 -0.212 3.707 3.960 -0.068 0.000 0.228 69 G C -0.032 174.902 174.900 0.058 0.000 1.000 69 G CA -0.392 44.766 45.100 0.097 0.000 0.693 69 G HN 0.666 nan 8.290 nan 0.000 0.515 70 K N -1.200 119.284 120.400 0.140 0.000 2.098 70 K HA 0.634 4.913 4.320 -0.068 0.000 0.261 70 K C 0.682 177.500 176.600 0.362 0.000 0.987 70 K CA -0.581 55.803 56.287 0.162 0.000 0.916 70 K CB 1.351 33.873 32.500 0.037 0.000 1.039 70 K HN 0.255 nan 8.250 nan 0.000 0.455 71 H N -0.231 118.934 119.070 0.159 0.000 2.176 71 H HA 0.117 4.620 4.556 -0.087 0.000 0.228 71 H C 0.049 175.544 175.328 0.280 0.000 0.879 71 H CA 0.355 56.511 56.048 0.180 0.000 1.027 71 H CB 0.502 30.276 29.762 0.022 0.000 1.356 71 H HN 0.482 nan 8.280 nan 0.000 0.425 72 S N 0.574 116.303 115.700 0.049 0.000 2.545 72 S HA 0.162 4.591 4.470 -0.068 0.000 0.275 72 S C 1.429 175.935 174.600 -0.156 0.000 1.299 72 S CA -0.450 57.721 58.200 -0.048 0.000 1.048 72 S CB 1.175 64.347 63.200 -0.047 0.000 0.938 72 S HN 0.539 nan 8.310 nan 0.000 0.496 73 R N 2.117 122.509 120.500 -0.179 0.000 2.081 73 R HA -0.082 4.217 4.340 -0.068 0.000 0.235 73 R C 1.779 177.875 176.300 -0.340 0.000 1.131 73 R CA 2.239 58.053 56.100 -0.477 0.000 0.960 73 R CB -0.601 29.590 30.300 -0.182 0.000 0.856 73 R HN 0.845 nan 8.270 nan 0.000 0.436 74 T N -2.117 112.336 114.554 -0.168 0.000 2.971 74 T HA 0.279 4.588 4.350 -0.068 0.000 0.252 74 T C 0.464 175.111 174.700 -0.088 0.000 1.022 74 T CA -0.669 61.364 62.100 -0.112 0.000 0.980 74 T CB 0.201 69.043 68.868 -0.043 0.000 1.044 74 T HN -0.051 nan 8.240 nan 0.000 0.501 75 R N 0.975 121.427 120.500 -0.081 0.000 2.637 75 R HA 0.454 4.753 4.340 -0.068 0.000 0.269 75 R C 0.084 176.359 176.300 -0.041 0.000 1.089 75 R CA -0.933 55.142 56.100 -0.042 0.000 1.177 75 R CB -0.047 30.224 30.300 -0.049 0.000 1.091 75 R HN 0.425 nan 8.270 nan 0.000 0.540 76 Y N 0.503 120.731 120.300 -0.120 0.000 2.896 76 Y HA 0.471 4.995 4.550 -0.044 0.000 0.444 76 Y C -0.232 175.603 175.900 -0.108 0.000 1.328 76 Y CA -0.583 57.434 58.100 -0.139 0.000 1.741 76 Y CB 0.822 39.209 38.460 -0.123 0.000 1.633 76 Y HN 0.476 nan 8.280 nan 0.000 0.748 77 R N 1.068 121.194 120.500 -0.623 0.000 2.678 77 R HA 0.198 4.497 4.340 -0.068 0.000 0.267 77 R C -0.893 175.264 176.300 -0.237 0.000 1.173 77 R CA 0.262 56.108 56.100 -0.423 0.000 1.061 77 R CB 0.179 30.409 30.300 -0.116 0.000 1.262 77 R HN 1.007 nan 8.270 nan 0.000 0.427 78 N N 1.924 120.515 118.700 -0.182 0.000 2.980 78 N HA -0.222 4.477 4.740 -0.068 0.000 0.213 78 N C 0.527 175.971 175.510 -0.111 0.000 0.892 78 N CA 1.374 54.365 53.050 -0.098 0.000 1.025 78 N CB -0.642 37.808 38.487 -0.062 0.000 1.030 78 N HN 0.471 nan 8.380 nan 0.000 0.585 79 I N 0.962 121.410 120.570 -0.203 0.000 3.196 79 I HA 0.003 4.132 4.170 -0.068 0.000 0.248 79 I C 1.160 177.181 176.117 -0.161 0.000 1.105 79 I CA 0.131 61.280 61.300 -0.251 0.000 1.482 79 I CB -0.066 37.665 38.000 -0.447 0.000 1.400 79 I HN 0.163 nan 8.210 nan 0.000 0.464 80 E N 3.092 123.167 120.200 -0.210 0.000 2.373 80 E HA 0.212 4.521 4.350 -0.068 0.000 0.263 80 E C -0.825 175.734 176.600 -0.068 0.000 1.073 80 E CA -0.481 55.839 56.400 -0.133 0.000 0.894 80 E CB 0.898 30.484 29.700 -0.190 0.000 1.008 80 E HN -0.056 nan 8.360 nan 0.000 0.420 81 K N 3.042 123.444 120.400 0.003 0.000 2.292 81 K HA 0.468 4.747 4.320 -0.068 0.000 0.257 81 K C -0.587 176.039 176.600 0.044 0.000 0.940 81 K CA -0.697 55.613 56.287 0.039 0.000 0.811 81 K CB 1.581 34.117 32.500 0.060 0.000 1.120 81 K HN 0.570 nan 8.250 nan 0.000 0.428 82 I N 2.209 122.812 120.570 0.056 0.000 2.355 82 I HA 0.243 4.372 4.170 -0.068 0.000 0.288 82 I C -0.102 176.042 176.117 0.045 0.000 0.999 82 I CA -0.366 60.962 61.300 0.046 0.000 1.163 82 I CB 1.592 39.623 38.000 0.053 0.000 1.316 82 I HN 0.414 nan 8.210 nan 0.000 0.454 83 S N 6.397 122.124 115.700 0.046 0.000 2.726 83 S HA 0.694 5.123 4.470 -0.068 0.000 0.308 83 S C -0.413 174.209 174.600 0.036 0.000 1.115 83 S CA -0.924 57.298 58.200 0.036 0.000 0.965 83 S CB 2.337 65.558 63.200 0.034 0.000 1.145 83 S HN 0.460 nan 8.310 nan 0.000 0.532 84 M N 1.463 121.075 119.600 0.020 0.000 2.578 84 M HA 0.488 4.927 4.480 -0.068 0.000 0.321 84 M C -1.181 175.118 176.300 -0.001 0.000 1.182 84 M CA -0.560 54.748 55.300 0.013 0.000 0.965 84 M CB 1.164 33.766 32.600 0.004 0.000 1.694 84 M HN 0.388 nan 8.290 nan 0.000 0.461 85 L N 1.247 122.470 121.223 -0.001 0.000 2.334 85 L HA 0.298 4.597 4.340 -0.068 0.000 0.277 85 L C 1.005 177.855 176.870 -0.033 0.000 1.075 85 L CA -0.143 54.688 54.840 -0.015 0.000 0.804 85 L CB 1.062 43.122 42.059 0.001 0.000 1.174 85 L HN 0.851 nan 8.230 nan 0.000 0.438 86 E N 1.074 121.242 120.200 -0.054 0.000 2.201 86 E HA 0.084 4.393 4.350 -0.068 0.000 0.193 86 E C 0.019 176.583 176.600 -0.059 0.000 0.957 86 E CA 0.503 56.871 56.400 -0.054 0.000 0.858 86 E CB 0.818 30.477 29.700 -0.069 0.000 0.816 86 E HN 0.310 nan 8.360 nan 0.000 0.475 87 K N 0.301 120.666 120.400 -0.057 0.000 2.578 87 K HA 0.396 4.675 4.320 -0.068 0.000 0.269 87 K C -1.679 174.865 176.600 -0.094 0.000 0.941 87 K CA -0.492 55.713 56.287 -0.137 0.000 0.847 87 K CB 1.480 33.905 32.500 -0.125 0.000 1.397 87 K HN -0.028 nan 8.250 nan 0.000 0.422 88 I N 3.178 123.592 120.570 -0.260 0.000 2.465 88 I HA 0.388 4.518 4.170 -0.068 0.000 0.291 88 I C -1.081 174.867 176.117 -0.281 0.000 1.014 88 I CA -0.974 60.270 61.300 -0.094 0.000 1.093 88 I CB 1.384 39.359 38.000 -0.042 0.000 1.267 88 I HN 0.427 nan 8.210 nan 0.000 0.431 89 Y N 6.197 126.593 120.300 0.161 0.000 2.338 89 Y HA 0.563 5.071 4.550 -0.069 0.000 0.333 89 Y C -0.252 175.863 175.900 0.357 0.000 0.968 89 Y CA -0.652 57.578 58.100 0.218 0.000 1.123 89 Y CB 1.531 40.095 38.460 0.175 0.000 1.165 89 Y HN 0.319 nan 8.280 nan 0.000 0.452 90 I N 3.295 124.113 120.570 0.413 0.000 2.404 90 I HA 0.192 4.321 4.170 -0.068 0.000 0.293 90 I C 0.080 176.322 176.117 0.208 0.000 0.992 90 I CA -0.943 60.516 61.300 0.264 0.000 1.149 90 I CB 1.004 39.095 38.000 0.151 0.000 1.315 90 I HN 0.628 nan 8.210 nan 0.000 0.446 91 H N 8.630 127.523 119.070 -0.295 0.000 3.125 91 H HA 0.012 4.527 4.556 -0.069 0.000 0.310 91 H C -1.691 173.546 175.328 -0.151 0.000 0.980 91 H CA -0.959 54.684 56.048 -0.676 0.000 1.422 91 H CB 1.180 30.391 29.762 -0.919 0.000 1.432 91 H HN 0.348 nan 8.280 nan 0.000 0.577 92 P HA -0.103 nan 4.420 nan 0.000 0.221 92 P C 0.433 177.863 177.300 0.217 0.000 1.145 92 P CA 1.342 64.526 63.100 0.141 0.000 0.795 92 P CB 0.234 31.986 31.700 0.086 0.000 0.775 93 R N -1.574 119.161 120.500 0.393 0.000 2.633 93 R HA 0.148 4.447 4.340 -0.068 0.000 0.348 93 R C 0.054 176.372 176.300 0.030 0.000 1.100 93 R CA -0.715 55.479 56.100 0.157 0.000 1.068 93 R CB -0.383 29.985 30.300 0.112 0.000 1.351 93 R HN 0.146 nan 8.270 nan 0.000 0.575 94 Y N 1.792 122.065 120.300 -0.045 0.000 2.620 94 Y HA 0.007 4.517 4.550 -0.067 0.000 0.330 94 Y C -0.072 175.795 175.900 -0.056 0.000 1.186 94 Y CA -0.683 57.375 58.100 -0.071 0.000 1.467 94 Y CB 0.265 38.747 38.460 0.037 0.000 1.262 94 Y HN -0.073 nan 8.280 nan 0.000 0.550 95 N N 8.465 126.979 118.700 -0.310 0.000 2.801 95 N HA 0.049 4.748 4.740 -0.068 0.000 0.235 95 N C -0.356 174.768 175.510 -0.643 0.000 1.069 95 N CA -0.605 52.138 53.050 -0.512 0.000 0.946 95 N CB -0.165 38.139 38.487 -0.305 0.000 1.212 95 N HN 0.828 nan 8.380 nan 0.000 0.509 96 W N 3.661 124.450 121.300 -0.852 0.000 2.423 96 W HA 0.178 4.797 4.660 -0.068 0.000 0.447 96 W C 0.883 177.212 176.519 -0.316 0.000 0.711 96 W CA -0.568 56.418 57.345 -0.599 0.000 2.283 96 W CB -0.670 28.460 29.460 -0.550 0.000 0.914 96 W HN 0.533 nan 8.180 nan 0.000 0.641 97 E N 3.218 123.216 120.200 -0.337 0.000 2.119 97 E HA -0.353 3.956 4.350 -0.068 0.000 0.221 97 E C 1.105 177.530 176.600 -0.292 0.000 1.062 97 E CA 2.923 59.162 56.400 -0.269 0.000 0.894 97 E CB -0.175 29.379 29.700 -0.244 0.000 0.785 97 E HN 0.439 nan 8.360 nan 0.000 0.472 98 N N -0.867 117.655 118.700 -0.297 0.000 2.184 98 N HA 0.068 4.767 4.740 -0.068 0.000 0.234 98 N C 0.085 175.389 175.510 -0.343 0.000 1.282 98 N CA 0.179 52.996 53.050 -0.387 0.000 0.877 98 N CB 0.088 38.392 38.487 -0.305 0.000 1.184 98 N HN 0.340 nan 8.380 nan 0.000 0.510 99 L N -0.305 120.805 121.223 -0.188 0.000 3.717 99 L HA -0.230 4.069 4.340 -0.068 0.000 0.411 99 L C -0.677 176.278 176.870 0.140 0.000 1.233 99 L CA 0.590 55.461 54.840 0.051 0.000 0.917 99 L CB -1.929 40.161 42.059 0.052 0.000 1.902 99 L HN 0.244 nan 8.230 nan 0.000 0.894 100 D N 1.414 121.834 120.400 0.033 0.000 2.390 100 D HA 0.337 4.936 4.640 -0.068 0.000 0.249 100 D C 0.894 177.217 176.300 0.038 0.000 1.144 100 D CA 0.264 54.282 54.000 0.030 0.000 0.880 100 D CB 0.474 41.249 40.800 -0.041 0.000 1.182 100 D HN 0.224 nan 8.370 nan 0.000 0.451 101 R N 1.740 122.232 120.500 -0.013 0.000 3.332 101 R HA -0.199 4.100 4.340 -0.068 0.000 0.263 101 R C -0.828 175.451 176.300 -0.035 0.000 1.053 101 R CA 0.417 56.424 56.100 -0.155 0.000 0.705 101 R CB -1.945 28.019 30.300 -0.559 0.000 1.166 101 R HN 0.438 nan 8.270 nan 0.000 0.427 102 D N 1.454 121.903 120.400 0.082 0.000 2.498 102 D HA 0.355 4.954 4.640 -0.068 0.000 0.229 102 D C -0.207 176.083 176.300 -0.018 0.000 1.188 102 D CA 0.189 54.224 54.000 0.058 0.000 1.028 102 D CB 0.161 41.104 40.800 0.239 0.000 1.087 102 D HN 0.404 nan 8.370 nan 0.000 0.510 103 I N 1.158 121.659 120.570 -0.113 0.000 2.775 103 I HA 0.667 4.796 4.170 -0.068 0.000 0.295 103 I C -1.780 174.339 176.117 0.003 0.000 1.287 103 I CA -0.599 60.695 61.300 -0.009 0.000 1.029 103 I CB 1.735 39.768 38.000 0.055 0.000 1.282 103 I HN 0.289 nan 8.210 nan 0.000 0.426 104 A N 6.920 129.847 122.820 0.180 0.000 2.572 104 A HA 0.827 5.106 4.320 -0.068 0.000 0.295 104 A C -2.121 175.701 177.584 0.397 0.000 1.072 104 A CA -0.535 51.692 52.037 0.316 0.000 0.691 104 A CB 1.763 20.861 19.000 0.163 0.000 1.291 104 A HN 0.616 nan 8.150 nan 0.000 0.404 105 L N 1.071 122.580 121.223 0.477 0.000 2.346 105 L HA 0.706 5.005 4.340 -0.068 0.000 0.274 105 L C -0.527 176.644 176.870 0.502 0.000 1.007 105 L CA -0.319 54.775 54.840 0.424 0.000 0.818 105 L CB 1.999 44.206 42.059 0.248 0.000 1.284 105 L HN 0.771 nan 8.230 nan 0.000 0.424 106 M N 3.472 123.357 119.600 0.475 0.000 2.326 106 M HA 0.397 4.836 4.480 -0.068 0.000 0.306 106 M C -0.843 175.604 176.300 0.245 0.000 1.054 106 M CA -0.595 54.907 55.300 0.338 0.000 0.922 106 M CB 2.320 35.038 32.600 0.196 0.000 1.632 106 M HN 0.362 nan 8.290 nan 0.000 0.436 107 K N 4.376 124.773 120.400 -0.006 0.000 2.265 107 K HA 0.647 4.926 4.320 -0.068 0.000 0.267 107 K C -1.256 175.150 176.600 -0.323 0.000 0.994 107 K CA -0.590 55.329 56.287 -0.614 0.000 0.860 107 K CB 1.034 32.811 32.500 -1.204 0.000 1.099 107 K HN 0.732 nan 8.250 nan 0.000 0.448 108 L N 3.673 124.712 121.223 -0.307 0.000 2.461 108 L HA 0.085 4.384 4.340 -0.068 0.000 0.272 108 L C 1.508 178.291 176.870 -0.145 0.000 1.197 108 L CA -0.425 54.326 54.840 -0.150 0.000 0.836 108 L CB 0.376 42.379 42.059 -0.093 0.000 1.105 108 L HN 0.831 nan 8.230 nan 0.000 0.477 109 K N 1.776 122.127 120.400 -0.081 0.000 2.097 109 K HA -0.094 4.185 4.320 -0.068 0.000 0.206 109 K C 0.548 177.111 176.600 -0.061 0.000 1.049 109 K CA 1.692 57.941 56.287 -0.063 0.000 0.933 109 K CB 0.101 32.580 32.500 -0.035 0.000 0.717 109 K HN 0.627 nan 8.250 nan 0.000 0.442 110 K N 0.964 121.330 120.400 -0.056 0.000 2.498 110 K HA 0.379 4.658 4.320 -0.068 0.000 0.254 110 K C -2.961 173.608 176.600 -0.052 0.000 0.933 110 K CA -1.968 54.289 56.287 -0.049 0.000 0.806 110 K CB 0.828 nan 32.500 nan 0.000 1.301 110 K HN -0.155 nan 8.250 nan 0.000 0.432 111 P HA 0.171 nan 4.420 nan 0.000 0.267 111 P C -0.130 177.141 177.300 -0.048 0.000 1.200 111 P CA -0.373 62.692 63.100 -0.059 0.000 0.772 111 P CB 1.036 32.690 31.700 -0.076 0.000 0.855 112 V N 1.848 121.750 119.914 -0.020 0.000 2.716 112 V HA 0.674 4.753 4.120 -0.068 0.000 0.304 112 V C -0.321 175.716 176.094 -0.095 0.000 1.053 112 V CA -0.772 61.538 62.300 0.016 0.000 0.984 112 V CB 1.291 33.189 31.823 0.124 0.000 1.021 112 V HN 0.725 nan 8.190 nan 0.000 0.467 113 A N 5.244 128.039 122.820 -0.042 0.000 2.305 113 A HA 0.764 5.043 4.320 -0.068 0.000 0.322 113 A C -0.584 177.068 177.584 0.113 0.000 1.187 113 A CA -0.511 51.454 52.037 -0.121 0.000 0.825 113 A CB 0.306 19.277 19.000 -0.048 0.000 1.164 113 A HN 0.672 nan 8.150 nan 0.000 0.498 114 F N 1.498 121.479 119.950 0.053 0.000 2.444 114 F HA 0.534 5.019 4.527 -0.071 0.000 0.331 114 F C 1.340 177.184 175.800 0.072 0.000 1.167 114 F CA 0.066 58.112 58.000 0.077 0.000 1.262 114 F CB 0.704 39.758 39.000 0.090 0.000 1.196 114 F HN 0.786 nan 8.300 nan 0.000 0.583 115 S N -0.558 115.313 115.700 0.285 0.000 2.703 115 S HA 0.298 4.727 4.470 -0.068 0.000 0.273 115 S C 0.050 174.636 174.600 -0.024 0.000 1.178 115 S CA -0.731 57.540 58.200 0.117 0.000 0.838 115 S CB 1.070 64.360 63.200 0.150 0.000 1.178 115 S HN 0.357 nan 8.310 nan 0.000 0.494 116 D N 0.067 120.310 120.400 -0.263 0.000 2.218 116 D HA 0.022 4.621 4.640 -0.068 0.000 0.204 116 D C 0.954 176.916 176.300 -0.564 0.000 0.976 116 D CA 1.649 55.332 54.000 -0.529 0.000 0.853 116 D CB -0.283 40.011 40.800 -0.844 0.000 0.939 116 D HN 0.614 nan 8.370 nan 0.000 0.481 117 Y N -0.453 119.830 120.300 -0.027 0.000 2.449 117 Y HA 0.332 4.863 4.550 -0.032 0.000 0.254 117 Y C 0.793 176.669 175.900 -0.040 0.000 1.140 117 Y CA -0.119 57.946 58.100 -0.058 0.000 1.272 117 Y CB 0.573 39.007 38.460 -0.044 0.000 1.114 117 Y HN -0.188 nan 8.280 nan 0.000 0.525 118 I N 0.437 121.087 120.570 0.133 0.000 2.439 118 I HA 0.384 4.513 4.170 -0.068 0.000 0.283 118 I C -1.163 175.005 176.117 0.086 0.000 1.023 118 I CA -0.522 60.859 61.300 0.135 0.000 1.100 118 I CB 1.446 39.578 38.000 0.221 0.000 1.238 118 I HN 0.040 nan 8.210 nan 0.000 0.445 119 H N 6.945 125.918 119.070 -0.161 0.000 3.112 119 H HA 0.417 4.931 4.556 -0.070 0.000 0.347 119 H C -2.964 172.268 175.328 -0.159 0.000 1.188 119 H CA -0.926 54.899 56.048 -0.371 0.000 1.240 119 H CB 2.964 32.627 29.762 -0.165 0.000 1.920 119 H HN 0.206 nan 8.280 nan 0.000 0.535 120 P HA 0.158 nan 4.420 nan 0.000 0.276 120 P C -0.741 176.544 177.300 -0.025 0.000 1.244 120 P CA -0.430 62.551 63.100 -0.198 0.000 0.801 120 P CB 1.434 32.960 31.700 -0.291 0.000 1.006 121 V N 1.463 121.282 119.914 -0.158 0.000 2.837 121 V HA 0.281 4.360 4.120 -0.068 0.000 0.310 121 V C -0.064 175.826 176.094 -0.341 0.000 1.059 121 V CA -0.471 61.495 62.300 -0.558 0.000 1.004 121 V CB 1.354 32.531 31.823 -1.077 0.000 1.045 121 V HN 0.680 nan 8.190 nan 0.000 0.465 122 C N 4.722 123.774 119.300 -0.412 0.000 2.422 122 C HA 0.533 4.952 4.460 -0.068 0.000 0.364 122 C C 0.083 175.016 174.990 -0.095 0.000 1.251 122 C CA -0.788 58.045 59.018 -0.308 0.000 2.441 122 C CB 0.213 27.520 27.740 -0.722 0.000 2.393 122 C HN 0.708 nan 8.230 nan 0.000 0.606 123 L N 3.087 124.355 121.223 0.073 0.000 2.317 123 L HA 0.429 4.728 4.340 -0.068 0.000 0.281 123 L C -2.082 174.986 176.870 0.331 0.000 1.024 123 L CA -1.491 53.461 54.840 0.186 0.000 0.810 123 L CB 1.191 43.328 42.059 0.130 0.000 1.240 123 L HN 0.427 nan 8.230 nan 0.000 0.427 124 P HA 0.094 nan 4.420 nan 0.000 0.272 124 P C -1.458 175.939 177.300 0.162 0.000 1.223 124 P CA -0.327 62.869 63.100 0.160 0.000 0.784 124 P CB 0.523 32.277 31.700 0.090 0.000 0.923 125 D N 0.836 121.201 120.400 -0.059 0.000 2.326 125 D HA 0.182 4.781 4.640 -0.068 0.000 0.251 125 D C 0.966 176.967 176.300 -0.498 0.000 1.023 125 D CA -0.892 53.064 54.000 -0.073 0.000 0.966 125 D CB 1.418 42.181 40.800 -0.062 0.000 1.156 125 D HN 0.273 nan 8.370 nan 0.000 0.494 126 R N -0.117 120.086 120.500 -0.494 0.000 2.139 126 R HA -0.179 4.120 4.340 -0.068 0.000 0.243 126 R C 1.313 177.305 176.300 -0.514 0.000 1.145 126 R CA 1.693 57.341 56.100 -0.752 0.000 0.976 126 R CB 0.126 30.327 30.300 -0.165 0.000 0.866 126 R HN 0.480 nan 8.270 nan 0.000 0.449 127 E N -0.762 119.241 120.200 -0.329 0.000 2.276 127 E HA 0.011 4.320 4.350 -0.068 0.000 0.193 127 E C 0.333 176.769 176.600 -0.273 0.000 0.983 127 E CA 0.328 56.581 56.400 -0.244 0.000 0.861 127 E CB -0.261 29.344 29.700 -0.159 0.000 0.817 127 E HN 0.028 nan 8.360 nan 0.000 0.485 128 T N 2.693 117.039 114.554 -0.346 0.000 2.784 128 T HA 0.280 4.589 4.350 -0.068 0.000 0.291 128 T C 1.118 175.601 174.700 -0.362 0.000 0.942 128 T CA 0.317 62.173 62.100 -0.406 0.000 1.161 128 T CB 0.200 68.681 68.868 -0.645 0.000 0.885 128 T HN 0.232 nan 8.240 nan 0.000 0.534 129 L N 1.775 122.957 121.223 -0.067 0.000 1.975 129 L HA -0.142 4.157 4.340 -0.068 0.000 0.492 129 L C 0.670 177.499 176.870 -0.069 0.000 0.724 129 L CA 0.301 55.161 54.840 0.033 0.000 3.076 129 L CB -0.897 41.133 42.059 -0.049 0.000 0.784 129 L HN 0.504 nan 8.230 nan 0.000 0.730 130 L N 3.212 124.311 121.223 -0.207 0.000 2.388 130 L HA 0.111 4.410 4.340 -0.068 0.000 0.252 130 L C 0.145 176.804 176.870 -0.352 0.000 1.357 130 L CA 1.213 55.856 54.840 -0.328 0.000 1.214 130 L CB -0.247 41.591 42.059 -0.368 0.000 1.392 130 L HN 0.312 nan 8.230 nan 0.000 0.432 131 Q N 1.146 120.666 119.800 -0.467 0.000 2.356 131 Q HA 0.501 4.800 4.340 -0.068 0.000 0.270 131 Q C -0.155 175.555 176.000 -0.485 0.000 1.058 131 Q CA -0.742 54.702 55.803 -0.598 0.000 0.802 131 Q CB 2.670 30.760 28.738 -1.080 0.000 1.303 131 Q HN 0.568 nan 8.270 nan 0.000 0.444 132 A N 0.945 123.574 122.820 -0.317 0.000 2.567 132 A HA 0.389 4.668 4.320 -0.068 0.000 0.240 132 A C 1.220 178.724 177.584 -0.134 0.000 1.053 132 A CA 1.319 53.241 52.037 -0.192 0.000 0.755 132 A CB -0.585 18.328 19.000 -0.146 0.000 0.978 132 A HN 1.074 nan 8.150 nan 0.000 0.507 133 G N 0.762 109.538 108.800 -0.039 0.000 2.317 133 G HA2 -0.228 3.691 3.960 -0.068 0.000 0.227 133 G HA3 -0.228 3.691 3.960 -0.068 0.000 0.227 133 G C 0.174 175.198 174.900 0.207 0.000 1.042 133 G CA 0.352 45.493 45.100 0.069 0.000 0.623 133 G HN 0.788 nan 8.290 nan 0.000 0.509 134 Y N 1.906 122.171 120.300 -0.059 0.000 2.336 134 Y HA 0.577 5.086 4.550 -0.068 0.000 0.331 134 Y C 1.196 177.076 175.900 -0.032 0.000 1.211 134 Y CA -0.739 57.331 58.100 -0.051 0.000 1.346 134 Y CB 0.597 39.014 38.460 -0.072 0.000 1.271 134 Y HN 0.143 nan 8.280 nan 0.000 0.538 135 K N 1.150 121.605 120.400 0.091 0.000 2.123 135 K HA 0.678 4.957 4.320 -0.068 0.000 0.259 135 K C 0.172 176.773 176.600 0.001 0.000 0.960 135 K CA -0.666 55.648 56.287 0.046 0.000 0.872 135 K CB 1.672 34.179 32.500 0.012 0.000 1.079 135 K HN 0.849 nan 8.250 nan 0.000 0.440 136 G N 0.925 109.667 108.800 -0.098 0.000 2.788 136 G HA2 0.557 4.476 3.960 -0.068 0.000 0.293 136 G HA3 0.557 4.476 3.960 -0.068 0.000 0.293 136 G C -1.376 173.167 174.900 -0.595 0.000 1.305 136 G CA -0.641 44.092 45.100 -0.611 0.000 1.005 136 G HN 0.519 nan 8.290 nan 0.000 0.496 137 R N -0.553 119.556 120.500 -0.653 0.000 2.621 137 R HA 0.633 4.932 4.340 -0.068 0.000 0.292 137 R C -1.540 174.589 176.300 -0.284 0.000 0.969 137 R CA -0.447 55.486 56.100 -0.278 0.000 0.887 137 R CB 2.150 32.418 30.300 -0.053 0.000 1.180 137 R HN 0.352 nan 8.270 nan 0.000 0.450 138 V N 2.643 122.500 119.914 -0.094 0.000 2.715 138 V HA 0.593 4.672 4.120 -0.068 0.000 0.310 138 V C -0.154 175.951 176.094 0.018 0.000 1.054 138 V CA -0.658 61.666 62.300 0.041 0.000 0.928 138 V CB 1.927 33.872 31.823 0.204 0.000 1.007 138 V HN 1.014 nan 8.190 nan 0.000 0.437 139 T N -0.133 114.430 114.554 0.014 0.000 2.896 139 T HA 0.962 5.271 4.350 -0.068 0.000 0.297 139 T C -0.249 174.382 174.700 -0.115 0.000 1.108 139 T CA -0.311 61.736 62.100 -0.089 0.000 1.004 139 T CB 2.133 70.896 68.868 -0.175 0.000 1.159 139 T HN 1.573 nan 8.240 nan 0.000 0.499 140 G N -0.444 108.206 108.800 -0.251 0.000 2.325 140 G HA2 0.380 4.299 3.960 -0.068 0.000 0.297 140 G HA3 0.380 4.299 3.960 -0.068 0.000 0.297 140 G C -1.241 173.505 174.900 -0.256 0.000 1.448 140 G CA -0.870 44.089 45.100 -0.235 0.000 0.838 140 G HN 0.681 nan 8.290 nan 0.000 0.579 141 W N 1.311 122.636 121.300 0.042 0.000 3.305 141 W HA 0.400 5.020 4.660 -0.067 0.000 0.392 141 W C 1.030 177.573 176.519 0.040 0.000 1.121 141 W CA -0.133 57.228 57.345 0.027 0.000 1.909 141 W CB 0.636 30.111 29.460 0.024 0.000 1.065 141 W HN 0.780 nan 8.180 nan 0.000 0.714 142 G N 1.272 110.197 108.800 0.208 0.000 2.580 142 G HA2 0.058 3.977 3.960 -0.068 0.000 0.278 142 G HA3 0.058 3.977 3.960 -0.068 0.000 0.278 142 G C 0.281 175.251 174.900 0.118 0.000 1.212 142 G CA -0.583 44.610 45.100 0.156 0.000 0.939 142 G HN -0.097 nan 8.290 nan 0.000 0.513 143 N N -0.662 118.098 118.700 0.101 0.000 2.353 143 N HA -0.034 4.665 4.740 -0.068 0.000 0.248 143 N C 1.341 176.894 175.510 0.071 0.000 1.240 143 N CA -0.017 53.081 53.050 0.079 0.000 0.862 143 N CB 1.007 39.536 38.487 0.070 0.000 1.086 143 N HN 0.341 nan 8.380 nan 0.000 0.453 144 L N 0.527 121.786 121.223 0.060 0.000 2.509 144 L HA 0.059 4.358 4.340 -0.068 0.000 0.222 144 L C 0.604 177.502 176.870 0.046 0.000 1.123 144 L CA 0.681 55.551 54.840 0.051 0.000 0.856 144 L CB -0.272 41.813 42.059 0.044 0.000 0.985 144 L HN 0.585 nan 8.230 nan 0.000 0.456 145 K N -1.215 119.213 120.400 0.047 0.000 2.587 145 K HA 0.333 4.612 4.320 -0.068 0.000 0.276 145 K C -0.923 175.702 176.600 0.043 0.000 0.956 145 K CA -0.840 55.472 56.287 0.042 0.000 0.857 145 K CB 1.724 34.245 32.500 0.034 0.000 1.431 145 K HN -0.228 nan 8.250 nan 0.000 0.420 151 Q N 1.542 121.373 119.800 0.052 0.000 2.333 151 Q HA 0.545 4.844 4.340 -0.068 0.000 0.267 151 Q C -2.641 173.398 176.000 0.066 0.000 1.012 151 Q CA -1.927 53.916 55.803 0.068 0.000 0.824 151 Q CB 2.856 31.633 28.738 0.066 0.000 1.290 151 Q HN 0.147 nan 8.270 nan 0.000 0.449 152 P HA 0.033 nan 4.420 nan 0.000 0.274 152 P C -0.091 177.256 177.300 0.078 0.000 1.246 152 P CA -0.328 62.819 63.100 0.077 0.000 0.795 152 P CB 0.930 32.686 31.700 0.093 0.000 1.006 153 S N -1.286 114.443 115.700 0.048 0.000 2.492 153 S HA 0.179 4.609 4.470 -0.068 0.000 0.218 153 S C 0.808 175.425 174.600 0.027 0.000 1.016 153 S CA 0.074 58.293 58.200 0.031 0.000 0.916 153 S CB -0.056 63.151 63.200 0.011 0.000 0.791 153 S HN 0.268 nan 8.310 nan 0.000 0.513 154 V N 1.223 121.146 119.914 0.014 0.000 3.126 154 V HA 0.496 4.576 4.120 -0.068 0.000 0.314 154 V C -0.585 175.489 176.094 -0.034 0.000 1.138 154 V CA -1.349 60.893 62.300 -0.097 0.000 1.034 154 V CB 2.081 33.736 31.823 -0.279 0.000 1.075 154 V HN 0.446 nan 8.190 nan 0.000 0.442 155 L N 3.278 124.392 121.223 -0.181 0.000 2.559 155 L HA 0.137 4.436 4.340 -0.068 0.000 0.282 155 L C 0.181 176.881 176.870 -0.284 0.000 1.232 155 L CA 1.033 55.563 54.840 -0.517 0.000 0.885 155 L CB 0.222 41.913 42.059 -0.614 0.000 1.131 155 L HN 0.628 nan 8.230 nan 0.000 0.498 156 Q N 3.736 123.381 119.800 -0.259 0.000 2.240 156 Q HA 0.702 5.001 4.340 -0.068 0.000 0.260 156 Q C -1.130 174.793 176.000 -0.127 0.000 1.018 156 Q CA -0.800 54.927 55.803 -0.127 0.000 0.898 156 Q CB 2.214 30.917 28.738 -0.058 0.000 1.301 156 Q HN 0.529 nan 8.270 nan 0.000 0.469 157 V N 0.173 120.047 119.914 -0.066 0.000 2.971 157 V HA 0.629 4.708 4.120 -0.068 0.000 0.309 157 V C -1.029 175.063 176.094 -0.003 0.000 1.130 157 V CA -0.771 61.498 62.300 -0.051 0.000 0.964 157 V CB 2.512 34.296 31.823 -0.065 0.000 1.029 157 V HN 0.520 nan 8.190 nan 0.000 0.427 158 V N 2.968 122.892 119.914 0.017 0.000 3.012 158 V HA 0.633 4.712 4.120 -0.068 0.000 0.307 158 V C -1.484 174.640 176.094 0.051 0.000 1.166 158 V CA -0.587 61.748 62.300 0.058 0.000 0.974 158 V CB 2.784 34.662 31.823 0.092 0.000 1.040 158 V HN 0.947 nan 8.190 nan 0.000 0.428 159 N N 5.443 124.190 118.700 0.079 0.000 2.419 159 N HA 0.711 5.410 4.740 -0.068 0.000 0.277 159 N C -1.138 174.420 175.510 0.080 0.000 1.006 159 N CA -0.160 52.923 53.050 0.055 0.000 0.923 159 N CB 1.793 40.325 38.487 0.074 0.000 1.140 159 N HN 0.574 nan 8.380 nan 0.000 0.488 160 L N 2.352 123.579 121.223 0.007 0.000 2.371 160 L HA 0.621 4.920 4.340 -0.068 0.000 0.262 160 L C -2.414 174.385 176.870 -0.119 0.000 1.006 160 L CA -1.995 52.770 54.840 -0.125 0.000 0.818 160 L CB 2.947 45.028 42.059 0.038 0.000 1.354 160 L HN 0.244 nan 8.230 nan 0.000 0.415 161 P HA 0.353 nan 4.420 nan 0.000 0.286 161 P C -0.629 176.634 177.300 -0.062 0.000 1.261 161 P CA -0.373 62.645 63.100 -0.136 0.000 0.821 161 P CB 1.025 32.602 31.700 -0.205 0.000 1.013 162 I N 1.323 121.884 120.570 -0.015 0.000 2.696 162 I HA 0.124 4.253 4.170 -0.068 0.000 0.284 162 I C 0.370 176.411 176.117 -0.127 0.000 1.129 162 I CA -0.179 61.071 61.300 -0.083 0.000 1.410 162 I CB 0.573 38.481 38.000 -0.154 0.000 1.399 162 I HN 0.004 nan 8.210 nan 0.000 0.579 163 V N 4.462 124.271 119.914 -0.175 0.000 2.667 163 V HA 0.236 4.316 4.120 -0.068 0.000 0.308 163 V C -0.378 175.591 176.094 -0.209 0.000 1.048 163 V CA -0.978 61.179 62.300 -0.239 0.000 0.928 163 V CB 1.793 33.345 31.823 -0.452 0.000 1.004 163 V HN 0.643 nan 8.190 nan 0.000 0.444 164 E N 2.410 122.505 120.200 -0.174 0.000 2.415 164 E HA 0.106 4.415 4.350 -0.068 0.000 0.262 164 E C 1.062 177.593 176.600 -0.115 0.000 1.038 164 E CA -0.098 56.227 56.400 -0.125 0.000 0.921 164 E CB 0.329 29.974 29.700 -0.092 0.000 0.950 164 E HN 0.528 nan 8.360 nan 0.000 0.438 165 R N 3.127 123.590 120.500 -0.063 0.000 2.103 165 R HA -0.147 4.152 4.340 -0.068 0.000 0.242 165 R C -0.961 175.335 176.300 -0.007 0.000 1.142 165 R CA 1.692 57.781 56.100 -0.018 0.000 0.960 165 R CB -1.138 29.169 30.300 0.012 0.000 0.858 165 R HN 0.454 nan 8.270 nan 0.000 0.439 166 P HA -0.095 nan 4.420 nan 0.000 0.214 166 P C 1.618 178.919 177.300 0.001 0.000 1.162 166 P CA 1.145 64.247 63.100 0.002 0.000 0.879 166 P CB -0.197 31.501 31.700 -0.004 0.000 0.786 167 V N -0.046 119.843 119.914 -0.042 0.000 2.332 167 V HA -0.296 3.783 4.120 -0.068 0.000 0.248 167 V C 2.763 178.817 176.094 -0.066 0.000 1.055 167 V CA 2.067 64.330 62.300 -0.062 0.000 1.038 167 V CB -1.870 29.865 31.823 -0.147 0.000 0.651 167 V HN 0.168 nan 8.190 nan 0.000 0.450 168 c N 0.018 118.545 118.600 -0.121 0.000 2.413 168 c HA -0.148 4.381 4.570 -0.068 0.000 0.278 168 c C 2.813 177.025 174.090 0.204 0.000 1.224 168 c CA 0.919 57.230 56.329 -0.030 0.000 1.732 168 c CB -1.001 41.475 42.510 -0.056 0.000 2.050 168 c HN 0.515 nan 8.230 nan 0.000 0.463 169 K N 0.575 121.067 120.400 0.152 0.000 2.097 169 K HA -0.133 4.146 4.320 -0.068 0.000 0.206 169 K C 1.125 177.809 176.600 0.139 0.000 1.049 169 K CA 1.281 57.662 56.287 0.156 0.000 0.933 169 K CB -0.485 32.077 32.500 0.103 0.000 0.717 169 K HN 0.487 nan 8.250 nan 0.000 0.442 170 D N 0.343 120.815 120.400 0.120 0.000 2.363 170 D HA -0.049 4.550 4.640 -0.068 0.000 0.226 170 D C 1.461 177.849 176.300 0.148 0.000 1.020 170 D CA 0.569 54.635 54.000 0.111 0.000 0.892 170 D CB 0.186 41.038 40.800 0.087 0.000 0.900 170 D HN 0.184 nan 8.370 nan 0.000 0.531 171 S N -1.974 113.853 115.700 0.212 0.000 2.524 171 S HA 0.125 4.554 4.470 -0.068 0.000 0.215 171 S C 0.808 175.545 174.600 0.228 0.000 0.986 171 S CA -0.235 58.120 58.200 0.259 0.000 0.911 171 S CB 0.837 64.305 63.200 0.447 0.000 0.805 171 S HN 0.048 nan 8.310 nan 0.000 0.501 172 T N 0.015 114.688 114.554 0.199 0.000 2.787 172 T HA 0.502 4.811 4.350 -0.068 0.000 0.297 172 T C -0.190 174.565 174.700 0.092 0.000 1.221 172 T CA -0.735 61.459 62.100 0.156 0.000 1.006 172 T CB 1.585 70.580 68.868 0.212 0.000 1.328 172 T HN 0.123 nan 8.240 nan 0.000 0.509 173 R N 0.548 121.078 120.500 0.051 0.000 2.254 173 R HA 0.314 4.613 4.340 -0.068 0.000 0.195 173 R C 0.673 176.958 176.300 -0.026 0.000 0.957 173 R CA -0.038 56.068 56.100 0.010 0.000 1.024 173 R CB 0.107 30.401 30.300 -0.009 0.000 0.952 173 R HN 0.459 nan 8.270 nan 0.000 0.484 174 I N 2.272 122.809 120.570 -0.055 0.000 2.692 174 I HA -0.023 4.106 4.170 -0.068 0.000 0.284 174 I C 0.768 176.843 176.117 -0.070 0.000 1.159 174 I CA 0.068 61.282 61.300 -0.143 0.000 1.423 174 I CB 0.190 37.987 38.000 -0.339 0.000 1.380 174 I HN 0.075 nan 8.210 nan 0.000 0.580 175 R N 6.172 126.617 120.500 -0.092 0.000 2.296 175 R HA 0.270 4.569 4.340 -0.068 0.000 0.323 175 R C -0.600 175.698 176.300 -0.003 0.000 1.067 175 R CA -0.527 55.550 56.100 -0.038 0.000 0.946 175 R CB 0.367 30.633 30.300 -0.058 0.000 0.991 175 R HN 0.395 nan 8.270 nan 0.000 0.448 176 I N 4.492 125.098 120.570 0.060 0.000 2.474 176 I HA 0.123 4.253 4.170 -0.068 0.000 0.287 176 I C 1.044 177.220 176.117 0.097 0.000 1.048 176 I CA -0.023 61.354 61.300 0.129 0.000 1.383 176 I CB 0.965 39.088 38.000 0.205 0.000 1.412 176 I HN 0.754 nan 8.210 nan 0.000 0.531 177 T N 0.450 115.068 114.554 0.107 0.000 2.938 177 T HA 0.334 4.643 4.350 -0.068 0.000 0.285 177 T C 0.666 175.420 174.700 0.090 0.000 1.028 177 T CA -0.644 61.499 62.100 0.072 0.000 1.005 177 T CB 1.824 70.715 68.868 0.038 0.000 1.157 177 T HN 0.450 nan 8.240 nan 0.000 0.550 178 D N 0.571 121.001 120.400 0.050 0.000 2.263 178 D HA -0.056 4.543 4.640 -0.068 0.000 0.208 178 D C 1.224 177.536 176.300 0.020 0.000 0.971 178 D CA 0.757 54.776 54.000 0.032 0.000 0.867 178 D CB -0.166 40.623 40.800 -0.017 0.000 0.929 178 D HN 0.491 nan 8.370 nan 0.000 0.492 179 N N 0.028 118.751 118.700 0.039 0.000 2.501 179 N HA 0.022 4.722 4.740 -0.068 0.000 0.195 179 N C 0.294 175.916 175.510 0.188 0.000 1.213 179 N CA 0.359 53.449 53.050 0.067 0.000 0.864 179 N CB 0.304 38.801 38.487 0.017 0.000 0.999 179 N HN 0.330 nan 8.380 nan 0.000 0.454 180 M N -0.172 119.568 119.600 0.235 0.000 2.631 180 M HA 0.493 4.932 4.480 -0.068 0.000 0.288 180 M C -1.162 175.316 176.300 0.297 0.000 1.260 180 M CA -1.088 54.352 55.300 0.234 0.000 0.842 180 M CB 2.527 35.285 32.600 0.262 0.000 1.743 180 M HN -0.065 nan 8.290 nan 0.000 0.461 181 F N -0.193 119.820 119.950 0.104 0.000 2.626 181 F HA 0.877 5.362 4.527 -0.069 0.000 0.311 181 F C -1.049 174.624 175.800 -0.212 0.000 1.088 181 F CA -1.478 56.491 58.000 -0.052 0.000 0.949 181 F CB 0.886 39.798 39.000 -0.147 0.000 1.322 181 F HN 0.848 nan 8.300 nan 0.000 0.461 182 c N 2.014 120.449 118.600 -0.276 0.000 2.614 182 c HA 1.023 5.552 4.570 -0.068 0.000 0.320 182 c C -0.498 173.434 174.090 -0.263 0.000 1.200 182 c CA -0.011 55.925 56.329 -0.654 0.000 1.700 182 c CB 0.609 42.314 42.510 -1.342 0.000 2.275 182 c HN 1.526 nan 8.230 nan 0.000 0.492 183 A N 2.111 124.854 122.820 -0.128 0.000 2.486 183 A HA 0.752 5.031 4.320 -0.068 0.000 0.300 183 A C -1.356 176.297 177.584 0.114 0.000 1.048 183 A CA -0.496 51.535 52.037 -0.011 0.000 0.696 183 A CB 0.645 19.630 19.000 -0.025 0.000 1.278 183 A HN 0.905 nan 8.150 nan 0.000 0.405 184 Y N 1.189 121.600 120.300 0.185 0.000 2.299 184 Y HA 0.239 4.748 4.550 -0.069 0.000 0.335 184 Y C 1.564 177.586 175.900 0.205 0.000 1.287 184 Y CA -0.112 58.083 58.100 0.160 0.000 1.424 184 Y CB 0.756 39.273 38.460 0.094 0.000 1.326 184 Y HN 0.620 nan 8.280 nan 0.000 0.567 185 K N 0.764 121.377 120.400 0.355 0.000 2.365 185 K HA -0.021 4.258 4.320 -0.068 0.000 0.197 185 K C -0.154 176.542 176.600 0.160 0.000 1.042 185 K CA 0.409 56.853 56.287 0.261 0.000 0.987 185 K CB -0.524 32.101 32.500 0.209 0.000 0.779 185 K HN 0.711 nan 8.250 nan 0.000 0.484 186 K N 0.835 121.038 120.400 -0.327 0.000 5.365 186 K HA -0.257 4.022 4.320 -0.068 0.000 0.564 186 K C -0.262 176.049 176.600 -0.481 0.000 2.545 186 K CA 1.044 56.989 56.287 -0.570 0.000 1.976 186 K CB -0.457 31.491 32.500 -0.919 0.000 1.595 186 K HN 0.075 nan 8.250 nan 0.000 0.346 187 R N 0.570 120.934 120.500 -0.228 0.000 3.029 187 R HA 0.839 5.138 4.340 -0.068 0.000 0.239 187 R C -0.172 176.226 176.300 0.163 0.000 1.351 187 R CA -0.876 55.240 56.100 0.027 0.000 1.052 187 R CB 2.173 32.480 30.300 0.011 0.000 1.354 187 R HN 1.081 nan 8.270 nan 0.000 0.499 188 G N 0.594 109.500 108.800 0.177 0.000 2.335 188 G HA2 0.242 4.162 3.960 -0.068 0.000 0.592 188 G HA3 0.242 4.162 3.960 -0.068 0.000 0.592 188 G C -1.996 173.006 174.900 0.170 0.000 1.442 188 G CA -0.536 44.664 45.100 0.167 0.000 0.976 188 G HN 0.619 nan 8.290 nan 0.000 0.652 189 D N -1.055 119.431 120.400 0.142 0.000 2.764 189 D HA 0.723 5.323 4.640 -0.068 0.000 0.293 189 D C 0.252 176.633 176.300 0.135 0.000 1.287 189 D CA 0.671 54.756 54.000 0.143 0.000 0.768 189 D CB 1.131 41.992 40.800 0.102 0.000 1.288 189 D HN 1.369 nan 8.370 nan 0.000 0.426 190 A N -0.031 122.873 122.820 0.141 0.000 2.287 190 A HA 0.701 4.980 4.320 -0.068 0.000 0.273 190 A C -0.057 177.584 177.584 0.095 0.000 1.091 190 A CA -0.096 52.016 52.037 0.125 0.000 0.817 190 A CB 0.578 19.649 19.000 0.119 0.000 1.069 190 A HN 0.708 nan 8.150 nan 0.000 0.492 191 c N -0.485 118.173 118.600 0.097 0.000 3.321 191 c HA 0.576 5.106 4.570 -0.068 0.000 0.329 191 c C -0.902 173.249 174.090 0.101 0.000 1.394 191 c CA -0.614 55.769 56.329 0.090 0.000 1.291 191 c CB 0.949 43.507 42.510 0.080 0.000 1.606 191 c HN 0.998 nan 8.230 nan 0.000 0.463 192 E N 0.759 121.017 120.200 0.096 0.000 2.465 192 E HA 0.416 4.725 4.350 -0.068 0.000 0.260 192 E C 0.986 177.654 176.600 0.114 0.000 0.980 192 E CA 1.947 58.410 56.400 0.105 0.000 0.927 192 E CB 0.136 29.889 29.700 0.088 0.000 0.934 192 E HN 1.341 nan 8.360 nan 0.000 0.459 193 G N 3.203 112.081 108.800 0.131 0.000 2.232 193 G HA2 -0.267 3.652 3.960 -0.068 0.000 0.226 193 G HA3 -0.267 3.652 3.960 -0.068 0.000 0.226 193 G C 0.819 175.822 174.900 0.172 0.000 0.996 193 G CA 0.168 45.355 45.100 0.145 0.000 0.626 193 G HN 0.540 nan 8.290 nan 0.000 0.509 194 D N 1.136 121.632 120.400 0.159 0.000 2.234 194 D HA 0.149 4.748 4.640 -0.068 0.000 0.205 194 D C 1.635 178.033 176.300 0.163 0.000 0.962 194 D CA 0.962 55.056 54.000 0.158 0.000 0.855 194 D CB -0.180 40.702 40.800 0.136 0.000 0.951 194 D HN 0.383 nan 8.370 nan 0.000 0.500 195 S N -0.698 115.102 115.700 0.168 0.000 2.558 195 S HA 0.163 4.592 4.470 -0.068 0.000 0.297 195 S C 1.589 176.260 174.600 0.118 0.000 1.283 195 S CA 1.051 59.355 58.200 0.173 0.000 1.044 195 S CB 0.458 63.785 63.200 0.211 0.000 0.789 195 S HN 0.511 nan 8.310 nan 0.000 0.500 196 G N 1.790 110.649 108.800 0.098 0.000 2.220 196 G HA2 -0.230 3.689 3.960 -0.068 0.000 0.269 196 G HA3 -0.230 3.689 3.960 -0.068 0.000 0.269 196 G C 0.475 175.467 174.900 0.153 0.000 0.977 196 G CA 0.330 45.483 45.100 0.088 0.000 0.634 196 G HN 1.169 nan 8.290 nan 0.000 0.539 197 G N 0.273 109.179 108.800 0.177 0.000 2.651 197 G HA2 0.565 4.484 3.960 -0.068 0.000 0.260 197 G HA3 0.565 4.484 3.960 -0.068 0.000 0.260 197 G C -2.238 172.803 174.900 0.236 0.000 1.216 197 G CA -0.356 44.861 45.100 0.196 0.000 0.913 197 G HN 0.297 nan 8.290 nan 0.000 0.535 198 P HA 0.288 nan 4.420 nan 0.000 0.288 198 P C -1.256 176.217 177.300 0.288 0.000 1.267 198 P CA -0.515 62.740 63.100 0.259 0.000 0.815 198 P CB 1.286 33.132 31.700 0.243 0.000 0.989 199 F N 4.924 124.970 119.950 0.159 0.000 2.361 199 F HA 0.433 4.919 4.527 -0.068 0.000 0.364 199 F C -0.541 175.322 175.800 0.106 0.000 1.117 199 F CA -0.717 57.328 58.000 0.076 0.000 1.071 199 F CB 0.678 39.630 39.000 -0.080 0.000 1.188 199 F HN 0.148 nan 8.300 nan 0.000 0.464 200 V N 4.522 124.309 119.914 -0.213 0.000 2.919 200 V HA 0.723 4.802 4.120 -0.068 0.000 0.316 200 V C -0.697 175.379 176.094 -0.030 0.000 1.077 200 V CA -0.968 61.341 62.300 0.015 0.000 0.977 200 V CB 2.047 33.958 31.823 0.146 0.000 1.039 200 V HN 0.835 nan 8.190 nan 0.000 0.441 201 M N 2.451 122.120 119.600 0.115 0.000 2.572 201 M HA 0.562 5.001 4.480 -0.068 0.000 0.299 201 M C -0.855 175.409 176.300 -0.061 0.000 1.205 201 M CA -0.645 54.675 55.300 0.033 0.000 0.876 201 M CB 2.684 35.286 32.600 0.004 0.000 1.728 201 M HN 0.771 nan 8.290 nan 0.000 0.458 202 K N 1.191 121.342 120.400 -0.416 0.000 2.299 202 K HA 0.340 4.619 4.320 -0.068 0.000 0.268 202 K C 0.276 176.649 176.600 -0.379 0.000 1.075 202 K CA -0.205 55.607 56.287 -0.793 0.000 0.936 202 K CB 1.264 32.907 32.500 -1.427 0.000 1.228 202 K HN 0.727 nan 8.250 nan 0.000 0.454 203 S N 4.101 119.698 115.700 -0.171 0.000 2.173 203 S HA -0.231 4.198 4.470 -0.068 0.000 0.242 203 S C 0.955 175.464 174.600 -0.151 0.000 1.408 203 S CA 1.575 59.709 58.200 -0.111 0.000 2.463 203 S CB -0.448 62.769 63.200 0.028 0.000 0.355 203 S HN 1.052 nan 8.310 nan 0.000 0.349 204 N N 0.420 119.111 118.700 -0.015 0.000 2.339 204 N HA -0.413 4.287 4.740 -0.068 0.000 0.233 204 N C 0.239 175.745 175.510 -0.008 0.000 1.347 204 N CA 1.471 54.526 53.050 0.008 0.000 0.817 204 N CB -1.511 37.005 38.487 0.049 0.000 1.269 204 N HN 0.718 nan 8.380 nan 0.000 0.608 205 N N -1.364 117.307 118.700 -0.048 0.000 2.828 205 N HA -0.165 4.535 4.740 -0.068 0.000 0.248 205 N C -0.947 174.482 175.510 -0.134 0.000 1.044 205 N CA 1.413 54.403 53.050 -0.100 0.000 0.851 205 N CB -0.497 37.960 38.487 -0.050 0.000 1.136 205 N HN 0.535 nan 8.380 nan 0.000 0.572 206 R N -0.910 119.534 120.500 -0.094 0.000 2.573 206 R HA 0.408 4.707 4.340 -0.068 0.000 0.272 206 R C -0.487 175.649 176.300 -0.274 0.000 1.009 206 R CA -0.430 55.582 56.100 -0.145 0.000 1.059 206 R CB 0.615 30.788 30.300 -0.212 0.000 1.112 206 R HN 0.087 nan 8.270 nan 0.000 0.517 207 W N 1.122 122.286 121.300 -0.227 0.000 2.390 207 W HA 0.303 4.926 4.660 -0.062 0.000 0.312 207 W C -0.505 175.724 176.519 -0.482 0.000 1.123 207 W CA -0.091 57.115 57.345 -0.232 0.000 1.202 207 W CB 0.561 29.897 29.460 -0.207 0.000 1.251 207 W HN 0.386 nan 8.180 nan 0.000 0.511 208 Y N 1.127 121.411 120.300 -0.028 0.000 2.429 208 Y HA 0.231 4.741 4.550 -0.067 0.000 0.342 208 Y C 0.226 176.093 175.900 -0.055 0.000 1.004 208 Y CA -1.294 56.764 58.100 -0.070 0.000 1.075 208 Y CB 1.827 40.257 38.460 -0.050 0.000 1.214 208 Y HN 0.301 nan 8.280 nan 0.000 0.455 209 Q N 3.377 123.217 119.800 0.067 0.000 2.361 209 Q HA 0.180 4.479 4.340 -0.068 0.000 0.250 209 Q C 0.057 176.184 176.000 0.211 0.000 1.023 209 Q CA -0.370 55.492 55.803 0.099 0.000 0.915 209 Q CB 0.554 29.310 28.738 0.029 0.000 1.238 209 Q HN 0.749 nan 8.270 nan 0.000 0.451 210 M N 1.894 121.660 119.600 0.278 0.000 2.394 210 M HA 0.266 4.705 4.480 -0.068 0.000 0.266 210 M C 0.788 177.317 176.300 0.382 0.000 1.098 210 M CA 0.575 56.031 55.300 0.260 0.000 1.149 210 M CB -0.118 32.580 32.600 0.164 0.000 1.369 210 M HN 0.553 nan 8.290 nan 0.000 0.450 211 G N 0.370 109.469 108.800 0.499 0.000 2.695 211 G HA2 0.715 4.634 3.960 -0.068 0.000 0.290 211 G HA3 0.715 4.634 3.960 -0.068 0.000 0.290 211 G C -1.503 173.624 174.900 0.379 0.000 1.410 211 G CA -0.640 44.721 45.100 0.436 0.000 0.844 211 G HN 0.129 nan 8.290 nan 0.000 0.478 212 I N 0.479 121.235 120.570 0.310 0.000 2.509 212 I HA 0.284 4.413 4.170 -0.068 0.000 0.293 212 I C 0.049 176.329 176.117 0.272 0.000 1.020 212 I CA -1.112 60.358 61.300 0.282 0.000 1.088 212 I CB 2.362 40.485 38.000 0.205 0.000 1.267 212 I HN 0.137 nan 8.210 nan 0.000 0.430 213 V N 4.983 125.058 119.914 0.269 0.000 2.458 213 V HA -0.027 4.052 4.120 -0.068 0.000 0.287 213 V C 0.834 176.975 176.094 0.078 0.000 1.009 213 V CA 0.691 63.044 62.300 0.088 0.000 1.091 213 V CB 0.598 32.518 31.823 0.161 0.000 0.960 213 V HN 0.975 nan 8.190 nan 0.000 0.476 214 S N 5.079 120.735 115.700 -0.075 0.000 2.877 214 S HA 0.341 4.770 4.470 -0.068 0.000 0.230 214 S C 0.022 174.777 174.600 0.258 0.000 0.999 214 S CA -0.034 58.270 58.200 0.173 0.000 0.866 214 S CB 0.500 63.802 63.200 0.170 0.000 0.819 214 S HN 0.881 nan 8.310 nan 0.000 0.607 215 W N -0.249 121.004 121.300 -0.078 0.000 3.005 215 W HA 0.634 5.252 4.660 -0.069 0.000 0.343 215 W C -0.683 175.838 176.519 0.003 0.000 1.243 215 W CA -0.676 56.628 57.345 -0.068 0.000 1.186 215 W CB 0.422 29.808 29.460 -0.124 0.000 1.453 215 W HN 0.483 nan 8.180 nan 0.000 0.575 216 G N 0.545 109.589 108.800 0.407 0.000 2.547 216 G HA2 0.480 4.400 3.960 -0.068 0.000 0.291 216 G HA3 0.480 4.400 3.960 -0.068 0.000 0.291 216 G C -2.046 173.025 174.900 0.286 0.000 1.471 216 G CA -0.836 44.428 45.100 0.273 0.000 0.798 216 G HN 0.505 nan 8.290 nan 0.000 0.504 220 c N 1.126 119.757 118.600 0.053 0.000 3.074 220 c HA 0.765 5.294 4.570 -0.068 0.000 0.224 220 c C 0.037 174.152 174.090 0.042 0.000 1.988 220 c CA -0.701 55.660 56.329 0.054 0.000 1.470 220 c CB -1.468 41.077 42.510 0.059 0.000 2.762 220 c HN 0.565 nan 8.230 nan 0.000 0.502 221 R N 0.185 120.679 120.500 -0.009 0.000 2.858 221 R HA 0.143 4.442 4.340 -0.068 0.000 0.252 221 R C -2.163 174.101 176.300 -0.061 0.000 1.063 221 R CA -0.503 55.584 56.100 -0.021 0.000 0.955 221 R CB 0.680 30.974 30.300 -0.010 0.000 1.259 221 R HN 0.179 nan 8.270 nan 0.000 0.477 222 D N 0.330 120.703 120.400 -0.045 0.000 2.458 222 D HA 0.322 4.921 4.640 -0.068 0.000 0.243 222 D C 1.363 177.605 176.300 -0.097 0.000 1.146 222 D CA 2.098 56.061 54.000 -0.061 0.000 0.877 222 D CB 0.492 41.280 40.800 -0.021 0.000 1.176 222 D HN 0.746 nan 8.370 nan 0.000 0.461 223 G N 1.352 110.049 108.800 -0.170 0.000 2.162 223 G HA2 -0.265 3.655 3.960 -0.068 0.000 0.260 223 G HA3 -0.265 3.655 3.960 -0.068 0.000 0.260 223 G C 0.283 175.004 174.900 -0.299 0.000 0.976 223 G CA 0.133 45.132 45.100 -0.169 0.000 0.655 223 G HN 0.411 nan 8.290 nan 0.000 0.533 224 K N -0.742 119.399 120.400 -0.431 0.000 2.281 224 K HA 0.756 5.036 4.320 -0.068 0.000 0.242 224 K C -0.853 175.310 176.600 -0.728 0.000 0.971 224 K CA -0.623 55.460 56.287 -0.340 0.000 0.834 224 K CB 1.743 34.198 32.500 -0.075 0.000 1.181 224 K HN 0.171 nan 8.250 nan 0.000 0.435 225 Y N -1.528 118.793 120.300 0.036 0.000 2.609 225 Y HA 0.465 4.974 4.550 -0.069 0.000 0.342 225 Y C 0.632 176.425 175.900 -0.178 0.000 1.058 225 Y CA -1.077 56.960 58.100 -0.105 0.000 1.055 225 Y CB 1.891 40.191 38.460 -0.267 0.000 1.292 225 Y HN 0.688 nan 8.280 nan 0.000 0.476 226 G N 0.589 109.342 108.800 -0.078 0.000 2.389 226 G HA2 0.577 4.496 3.960 -0.068 0.000 0.317 226 G HA3 0.577 4.496 3.960 -0.068 0.000 0.317 226 G C -1.730 172.752 174.900 -0.696 0.000 1.137 226 G CA -0.327 44.620 45.100 -0.256 0.000 0.870 226 G HN 0.294 nan 8.290 nan 0.000 0.496 227 F N 0.057 119.446 119.950 -0.935 0.000 2.480 227 F HA 0.597 5.083 4.527 -0.069 0.000 0.329 227 F C -0.586 174.498 175.800 -1.194 0.000 1.091 227 F CA -0.541 56.817 58.000 -1.070 0.000 0.972 227 F CB 2.239 40.219 39.000 -1.701 0.000 1.150 227 F HN 0.310 nan 8.300 nan 0.000 0.467 228 Y N -0.233 119.695 120.300 -0.619 0.000 2.477 228 Y HA 0.422 4.931 4.550 -0.069 0.000 0.347 228 Y C 0.064 175.697 175.900 -0.444 0.000 0.981 228 Y CA -1.434 56.307 58.100 -0.598 0.000 1.033 228 Y CB 1.790 39.559 38.460 -1.153 0.000 1.245 228 Y HN 0.449 nan 8.280 nan 0.000 0.455 229 T N 2.109 116.653 114.554 -0.016 0.000 2.916 229 T HA -0.035 4.274 4.350 -0.068 0.000 0.303 229 T C -0.260 174.567 174.700 0.212 0.000 1.025 229 T CA -0.082 62.085 62.100 0.112 0.000 1.142 229 T CB 0.013 68.969 68.868 0.147 0.000 0.947 229 T HN 0.483 nan 8.240 nan 0.000 0.544 230 H N 3.856 123.040 119.070 0.190 0.000 2.969 230 H HA 0.228 4.743 4.556 -0.068 0.000 0.269 230 H C 0.936 176.411 175.328 0.245 0.000 1.223 230 H CA -0.735 55.514 56.048 0.335 0.000 1.400 230 H CB -0.098 29.854 29.762 0.316 0.000 1.500 230 H HN 0.400 nan 8.280 nan 0.000 0.486 231 V N 5.766 125.947 119.914 0.444 0.000 2.287 231 V HA -0.300 3.779 4.120 -0.068 0.000 0.248 231 V C 2.204 178.502 176.094 0.339 0.000 1.053 231 V CA 2.031 64.536 62.300 0.342 0.000 1.027 231 V CB -0.926 31.072 31.823 0.292 0.000 0.646 231 V HN 0.591 nan 8.190 nan 0.000 0.447 232 F N 1.011 121.168 119.950 0.344 0.000 2.095 232 F HA -0.164 4.322 4.527 -0.069 0.000 0.298 232 F C 2.624 178.545 175.800 0.202 0.000 1.104 232 F CA 1.722 59.875 58.000 0.255 0.000 1.232 232 F CB -0.370 38.764 39.000 0.225 0.000 0.987 232 F HN -0.078 nan 8.300 nan 0.000 0.475 233 R N 0.236 120.711 120.500 -0.042 0.000 2.159 233 R HA -0.104 4.195 4.340 -0.068 0.000 0.237 233 R C 1.703 177.910 176.300 -0.156 0.000 1.131 233 R CA 1.271 57.223 56.100 -0.247 0.000 0.982 233 R CB -0.589 29.504 30.300 -0.345 0.000 0.868 233 R HN 0.376 nan 8.270 nan 0.000 0.453 234 L N -0.048 121.161 121.223 -0.023 0.000 2.700 234 L HA 0.122 4.421 4.340 -0.068 0.000 0.234 234 L C 2.011 178.954 176.870 0.122 0.000 1.156 234 L CA -0.063 54.834 54.840 0.095 0.000 0.946 234 L CB 0.119 42.281 42.059 0.170 0.000 1.216 234 L HN -0.099 nan 8.230 nan 0.000 0.493 235 K N 1.319 121.675 120.400 -0.074 0.000 2.147 235 K HA -0.205 4.074 4.320 -0.068 0.000 0.205 235 K C 2.393 178.977 176.600 -0.028 0.000 1.049 235 K CA 1.602 57.852 56.287 -0.062 0.000 0.936 235 K CB 0.130 32.498 32.500 -0.219 0.000 0.722 235 K HN 0.364 nan 8.250 nan 0.000 0.446 236 K N 0.243 120.623 120.400 -0.034 0.000 2.097 236 K HA -0.194 4.085 4.320 -0.068 0.000 0.206 236 K C 1.505 178.127 176.600 0.038 0.000 1.049 236 K CA 1.540 57.822 56.287 -0.007 0.000 0.933 236 K CB -1.164 nan 32.500 nan 0.000 0.717 236 K HN 0.474 nan 8.250 nan 0.000 0.442 237 W N 0.769 122.037 121.300 -0.054 0.000 2.409 237 W HA 0.012 4.630 4.660 -0.069 0.000 0.299 237 W C 1.671 178.142 176.519 -0.080 0.000 1.203 237 W CA 1.300 58.606 57.345 -0.065 0.000 1.298 237 W CB -0.005 29.431 29.460 -0.039 0.000 1.127 237 W HN 0.204 nan 8.180 nan 0.000 0.528 238 I N 0.781 121.276 120.570 -0.125 0.000 2.127 238 I HA -0.413 3.716 4.170 -0.068 0.000 0.241 238 I C 2.564 178.411 176.117 -0.451 0.000 1.075 238 I CA 1.901 62.968 61.300 -0.388 0.000 1.334 238 I CB -0.945 37.005 38.000 -0.084 0.000 1.040 238 I HN 0.130 nan 8.210 nan 0.000 0.405 239 Q N 0.796 120.433 119.800 -0.271 0.000 1.985 239 Q HA -0.314 3.985 4.340 -0.068 0.000 0.207 239 Q C 2.237 178.059 176.000 -0.297 0.000 0.996 239 Q CA 2.295 57.956 55.803 -0.236 0.000 0.851 239 Q CB -0.306 28.351 28.738 -0.135 0.000 0.921 239 Q HN 0.345 nan 8.270 nan 0.000 0.418 240 K N 0.382 120.619 120.400 -0.271 0.000 2.127 240 K HA -0.250 4.029 4.320 -0.068 0.000 0.212 240 K C 1.968 178.352 176.600 -0.361 0.000 1.050 240 K CA 1.923 58.047 56.287 -0.270 0.000 0.929 240 K CB -0.387 31.993 32.500 -0.200 0.000 0.715 240 K HN 0.239 nan 8.250 nan 0.000 0.457 241 V N -0.167 119.429 119.914 -0.530 0.000 2.407 241 V HA -0.079 4.000 4.120 -0.068 0.000 0.245 241 V C 1.972 177.783 176.094 -0.472 0.000 1.041 241 V CA 1.477 63.491 62.300 -0.477 0.000 1.040 241 V CB -0.244 31.132 31.823 -0.745 0.000 0.671 241 V HN 0.382 nan 8.190 nan 0.000 0.455 242 I N 0.798 120.980 120.570 -0.646 0.000 2.454 242 I HA -0.159 3.970 4.170 -0.068 0.000 0.254 242 I C 2.269 178.227 176.117 -0.266 0.000 1.156 242 I CA 1.757 62.683 61.300 -0.623 0.000 1.433 242 I CB -0.440 37.111 38.000 -0.750 0.000 1.082 242 I HN 0.368 nan 8.210 nan 0.000 0.432 243 D N 0.375 120.614 120.400 -0.268 0.000 2.077 243 D HA -0.252 4.347 4.640 -0.068 0.000 0.197 243 D C 2.071 178.235 176.300 -0.227 0.000 0.983 243 D CA 1.379 55.259 54.000 -0.200 0.000 0.841 243 D CB -0.393 40.289 40.800 -0.196 0.000 0.992 243 D HN 0.367 nan 8.370 nan 0.000 0.450 244 Q N -0.796 118.774 119.800 -0.384 0.000 2.226 244 Q HA -0.117 4.182 4.340 -0.068 0.000 0.204 244 Q C 0.410 175.916 176.000 -0.824 0.000 0.975 244 Q CA 1.088 56.484 55.803 -0.677 0.000 0.866 244 Q CB -0.036 28.157 28.738 -0.907 0.000 0.915 244 Q HN 0.205 nan 8.270 nan 0.000 0.440 245 F N 0.189 120.115 119.950 -0.041 0.000 2.791 245 F HA 0.490 4.977 4.527 -0.068 0.000 0.308 245 F C 0.702 176.622 175.800 0.200 0.000 1.138 245 F CA 0.205 58.252 58.000 0.078 0.000 1.294 245 F CB 0.990 40.002 39.000 0.021 0.000 0.975 245 F HN 0.215 nan 8.300 nan 0.000 0.512 246 G N 0.000 108.949 108.800 0.249 0.000 5.446 246 G HA2 0.000 3.919 3.960 -0.068 0.000 0.244 246 G HA3 0.000 3.919 3.960 -0.068 0.000 0.244 246 G CA 0.000 45.251 45.100 0.252 0.000 0.502 246 G HN 0.000 nan 8.290 nan 0.000 0.925