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 1a3e_1_H DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR KPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK ETXKGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQF 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 0.000 176.147 176.117 0.050 0.000 1.063 16 I CA 0.000 61.331 61.300 0.051 0.000 1.566 16 I CB 0.000 38.014 38.000 0.024 0.000 1.214 17 V N 5.670 125.620 119.914 0.059 0.000 2.427 17 V HA 0.474 4.554 4.120 -0.066 0.000 0.286 17 V C 0.740 176.868 176.094 0.057 0.000 1.034 17 V CA -0.349 61.983 62.300 0.053 0.000 0.893 17 V CB 1.375 33.230 31.823 0.054 0.000 0.982 17 V HN 0.855 nan 8.190 nan 0.000 0.452 18 E N 1.674 121.901 120.200 0.044 0.000 2.637 18 E HA -0.174 4.136 4.350 -0.066 0.000 0.265 18 E C 0.540 177.167 176.600 0.046 0.000 1.073 18 E CA 0.966 57.391 56.400 0.041 0.000 0.778 18 E CB -1.114 28.613 29.700 0.046 0.000 1.362 18 E HN 0.996 nan 8.360 nan 0.000 0.413 19 G N -0.031 108.792 108.800 0.038 0.000 2.702 19 G HA2 0.705 4.625 3.960 -0.066 0.000 0.254 19 G HA3 0.705 4.625 3.960 -0.066 0.000 0.254 19 G C -0.090 174.820 174.900 0.017 0.000 1.380 19 G CA 0.353 45.471 45.100 0.030 0.000 1.042 19 G HN 0.361 nan 8.290 nan 0.000 0.557 20 S N -1.137 114.566 115.700 0.006 0.000 2.588 20 S HA 0.477 4.907 4.470 -0.066 0.000 0.275 20 S C -1.560 173.035 174.600 -0.009 0.000 1.130 20 S CA -0.860 57.342 58.200 0.003 0.000 0.855 20 S CB 2.014 65.219 63.200 0.008 0.000 1.116 20 S HN 0.373 nan 8.310 nan 0.000 0.472 21 D N 1.759 122.159 120.400 -0.000 0.000 2.488 21 D HA 0.458 5.059 4.640 -0.066 0.000 0.238 21 D C 0.596 176.909 176.300 0.021 0.000 1.138 21 D CA 0.551 54.554 54.000 0.005 0.000 0.873 21 D CB 0.648 41.470 40.800 0.037 0.000 1.183 21 D HN 0.871 nan 8.370 nan 0.000 0.458 22 A N 2.745 125.583 122.820 0.030 0.000 2.351 22 A HA 0.217 4.498 4.320 -0.066 0.000 0.257 22 A C 0.509 178.146 177.584 0.088 0.000 1.087 22 A CA -0.408 51.644 52.037 0.025 0.000 0.798 22 A CB 0.343 19.329 19.000 -0.023 0.000 1.033 22 A HN 0.542 nan 8.150 nan 0.000 0.488 23 E N 0.496 120.685 120.200 -0.018 0.000 2.349 23 E HA 0.241 4.551 4.350 -0.066 0.000 0.262 23 E C -0.327 176.181 176.600 -0.154 0.000 1.088 23 E CA -0.659 55.701 56.400 -0.067 0.000 0.899 23 E CB 0.606 30.264 29.700 -0.070 0.000 1.044 23 E HN 0.456 nan 8.360 nan 0.000 0.420 24 I N 1.987 122.422 120.570 -0.225 0.000 2.668 24 I HA -0.018 4.113 4.170 -0.066 0.000 0.285 24 I C 1.407 177.449 176.117 -0.125 0.000 1.168 24 I CA 0.994 62.143 61.300 -0.252 0.000 1.424 24 I CB -0.547 37.344 38.000 -0.181 0.000 1.377 24 I HN 0.898 nan 8.210 nan 0.000 0.560 25 G N 5.640 114.384 108.800 -0.092 0.000 2.160 25 G HA2 -0.338 3.582 3.960 -0.066 0.000 0.251 25 G HA3 -0.338 3.582 3.960 -0.066 0.000 0.251 25 G C 0.936 175.668 174.900 -0.279 0.000 1.008 25 G CA 0.607 45.626 45.100 -0.135 0.000 0.724 25 G HN 0.651 nan 8.290 nan 0.000 0.514 26 M N -0.258 119.174 119.600 -0.281 0.000 2.349 26 M HA 0.256 4.697 4.480 -0.066 0.000 0.266 26 M C 1.354 177.292 176.300 -0.604 0.000 1.076 26 M CA 1.820 56.910 55.300 -0.349 0.000 1.126 26 M CB 0.335 32.792 32.600 -0.239 0.000 1.392 26 M HN 0.368 nan 8.290 nan 0.000 0.440 27 S N 0.562 115.862 115.700 -0.668 0.000 2.359 27 S HA 0.345 4.775 4.470 -0.066 0.000 0.148 27 S C -2.109 171.850 174.600 -1.069 0.000 1.610 27 S CA -1.133 56.432 58.200 -1.059 0.000 1.274 27 S CB 0.646 63.495 63.200 -0.585 0.000 1.380 27 S HN 0.232 nan 8.310 nan 0.000 0.380 28 P HA 0.103 nan 4.420 nan 0.000 0.245 28 P C 0.591 177.697 177.300 -0.323 0.000 1.212 28 P CA 0.143 62.913 63.100 -0.551 0.000 0.774 28 P CB -0.337 31.128 31.700 -0.391 0.000 0.999 29 W N -0.830 120.455 121.300 -0.025 0.000 3.290 29 W HA 0.426 5.051 4.660 -0.058 0.000 0.287 29 W C 0.570 177.114 176.519 0.042 0.000 1.288 29 W CA -0.667 56.677 57.345 -0.001 0.000 1.725 29 W CB -1.339 28.111 29.460 -0.016 0.000 1.103 29 W HN -0.150 nan 8.180 nan 0.000 0.670 30 Q N 2.204 122.023 119.800 0.032 0.000 2.289 30 Q HA 0.328 4.629 4.340 -0.066 0.000 0.273 30 Q C -0.771 175.370 176.000 0.234 0.000 1.029 30 Q CA 0.201 56.076 55.803 0.120 0.000 0.896 30 Q CB 0.953 29.650 28.738 -0.068 0.000 1.182 30 Q HN 0.115 nan 8.270 nan 0.000 0.385 31 V N 5.565 125.654 119.914 0.293 0.000 2.680 31 V HA 0.454 4.534 4.120 -0.066 0.000 0.309 31 V C -0.432 175.891 176.094 0.382 0.000 1.052 31 V CA -0.897 61.581 62.300 0.297 0.000 0.908 31 V CB 1.879 33.839 31.823 0.228 0.000 1.001 31 V HN 0.953 nan 8.190 nan 0.000 0.431 32 M N 5.183 124.949 119.600 0.275 0.000 2.149 32 M HA 0.553 4.994 4.480 -0.066 0.000 0.342 32 M C -1.539 174.849 176.300 0.147 0.000 1.068 32 M CA -0.490 54.918 55.300 0.181 0.000 0.991 32 M CB 0.978 33.451 32.600 -0.211 0.000 1.596 32 M HN 0.521 nan 8.290 nan 0.000 0.439 33 L N 5.797 127.124 121.223 0.173 0.000 2.281 33 L HA 0.423 4.723 4.340 -0.066 0.000 0.285 33 L C -1.158 175.828 176.870 0.193 0.000 1.074 33 L CA -0.209 54.723 54.840 0.153 0.000 0.817 33 L CB 0.529 42.655 42.059 0.111 0.000 1.168 33 L HN 0.691 nan 8.230 nan 0.000 0.434 34 F N 4.080 124.024 119.950 -0.009 0.000 2.518 34 F HA 0.423 4.922 4.527 -0.048 0.000 0.323 34 F C 0.245 176.032 175.800 -0.021 0.000 1.129 34 F CA -0.758 57.225 58.000 -0.028 0.000 0.920 34 F CB 1.458 40.430 39.000 -0.048 0.000 1.160 34 F HN 0.370 nan 8.300 nan 0.000 0.440 35 R N 4.900 125.136 120.500 -0.441 0.000 2.389 35 R HA 0.164 4.464 4.340 -0.066 0.000 0.295 35 R C 1.003 177.081 176.300 -0.369 0.000 1.075 35 R CA -0.113 55.794 56.100 -0.323 0.000 1.005 35 R CB 0.916 31.037 30.300 -0.298 0.000 0.987 35 R HN 0.820 nan 8.270 nan 0.000 0.452 36 K N 2.896 123.213 120.400 -0.138 0.000 2.362 36 K HA -0.005 4.275 4.320 -0.066 0.000 0.200 36 K C -1.396 175.148 176.600 -0.094 0.000 1.046 36 K CA 0.254 56.508 56.287 -0.056 0.000 0.952 36 K CB -0.712 31.778 32.500 -0.017 0.000 0.753 36 K HN 0.544 nan 8.250 nan 0.000 0.466 37 P HA -0.121 nan 4.420 nan 0.000 0.271 37 P C -0.636 176.549 177.300 -0.191 0.000 1.212 37 P CA 0.537 63.571 63.100 -0.109 0.000 0.788 37 P CB 0.337 31.984 31.700 -0.087 0.000 0.865 38 Q N 1.276 120.962 119.800 -0.190 0.000 2.307 38 Q HA 0.160 4.460 4.340 -0.066 0.000 0.261 38 Q C 0.294 175.997 176.000 -0.495 0.000 1.051 38 Q CA 0.255 55.835 55.803 -0.372 0.000 0.911 38 Q CB 0.209 28.924 28.738 -0.038 0.000 1.227 38 Q HN 0.488 nan 8.270 nan 0.000 0.418 39 E N 2.100 121.776 120.200 -0.873 0.000 2.407 39 E HA 0.310 4.620 4.350 -0.066 0.000 0.279 39 E C -1.253 175.032 176.600 -0.526 0.000 1.012 39 E CA -0.944 55.148 56.400 -0.513 0.000 0.800 39 E CB 0.868 30.425 29.700 -0.239 0.000 1.276 39 E HN 0.326 nan 8.360 nan 0.000 0.452 40 L N 3.602 124.755 121.223 -0.118 0.000 2.418 40 L HA 0.178 4.478 4.340 -0.066 0.000 0.274 40 L C -0.035 176.843 176.870 0.013 0.000 1.135 40 L CA -0.032 54.840 54.840 0.054 0.000 0.870 40 L CB 0.389 42.511 42.059 0.106 0.000 1.154 40 L HN 0.821 nan 8.230 nan 0.000 0.462 41 L N 4.879 126.120 121.223 0.030 0.000 2.286 41 L HA 0.180 4.480 4.340 -0.066 0.000 0.203 41 L C 0.416 177.328 176.870 0.069 0.000 1.068 41 L CA 0.366 55.221 54.840 0.024 0.000 0.811 41 L CB 0.360 42.419 42.059 0.001 0.000 0.989 41 L HN 0.627 nan 8.230 nan 0.000 0.467 42 c N -2.144 116.519 118.600 0.105 0.000 3.211 42 c HA 0.558 5.088 4.570 -0.066 0.000 0.350 42 c C 0.249 174.455 174.090 0.193 0.000 1.413 42 c CA -1.018 55.386 56.329 0.125 0.000 1.203 42 c CB 0.840 43.382 42.510 0.053 0.000 1.506 42 c HN 0.416 nan 8.230 nan 0.000 0.448 43 G N -0.089 108.833 108.800 0.204 0.000 2.531 43 G HA2 0.918 4.838 3.960 -0.066 0.000 0.313 43 G HA3 0.918 4.838 3.960 -0.066 0.000 0.313 43 G C -0.642 174.376 174.900 0.198 0.000 1.238 43 G CA 0.396 45.650 45.100 0.256 0.000 0.994 43 G HN 1.751 nan 8.290 nan 0.000 0.493 44 A N -1.091 121.861 122.820 0.220 0.000 2.511 44 A HA 0.837 5.117 4.320 -0.066 0.000 0.293 44 A C -0.499 177.221 177.584 0.227 0.000 1.098 44 A CA 0.182 52.339 52.037 0.200 0.000 0.643 44 A CB 0.942 20.053 19.000 0.185 0.000 1.302 44 A HN 2.137 nan 8.150 nan 0.000 0.446 45 S N -0.706 115.129 115.700 0.225 0.000 2.546 45 S HA 0.671 5.101 4.470 -0.066 0.000 0.274 45 S C -1.298 173.442 174.600 0.234 0.000 1.121 45 S CA -0.551 57.800 58.200 0.252 0.000 0.887 45 S CB 1.418 64.755 63.200 0.230 0.000 1.094 45 S HN 1.829 nan 8.310 nan 0.000 0.474 46 L N 3.257 124.632 121.223 0.255 0.000 2.260 46 L HA 0.558 4.858 4.340 -0.066 0.000 0.289 46 L C 0.463 177.442 176.870 0.180 0.000 1.057 46 L CA -0.353 54.621 54.840 0.223 0.000 0.811 46 L CB 0.419 42.605 42.059 0.212 0.000 1.184 46 L HN 0.854 nan 8.230 nan 0.000 0.429 47 I N 1.313 121.994 120.570 0.184 0.000 4.082 47 I HA 0.430 4.561 4.170 -0.066 0.000 0.337 47 I C 0.396 176.603 176.117 0.150 0.000 1.352 47 I CA 0.226 61.602 61.300 0.128 0.000 1.097 47 I CB 0.028 38.102 38.000 0.123 0.000 1.048 47 I HN 0.594 nan 8.210 nan 0.000 0.393 48 S N 0.620 116.462 115.700 0.236 0.000 2.683 48 S HA 0.160 4.590 4.470 -0.066 0.000 0.269 48 S C -0.251 174.595 174.600 0.409 0.000 1.165 48 S CA 0.027 58.414 58.200 0.311 0.000 0.840 48 S CB 0.760 64.153 63.200 0.323 0.000 1.169 48 S HN 0.267 nan 8.310 nan 0.000 0.490 49 D N -0.173 120.458 120.400 0.386 0.000 2.363 49 D HA 0.093 4.693 4.640 -0.066 0.000 0.220 49 D C 1.023 177.398 176.300 0.126 0.000 0.994 49 D CA 0.422 54.559 54.000 0.229 0.000 0.890 49 D CB -0.160 40.549 40.800 -0.152 0.000 0.906 49 D HN 0.531 nan 8.370 nan 0.000 0.530 50 R N -1.817 118.764 120.500 0.135 0.000 2.527 50 R HA 0.199 4.499 4.340 -0.066 0.000 0.402 50 R C -1.119 175.046 176.300 -0.225 0.000 0.933 50 R CA -0.423 55.639 56.100 -0.064 0.000 1.171 50 R CB 0.662 30.855 30.300 -0.178 0.000 1.612 50 R HN -0.007 nan 8.270 nan 0.000 0.546 51 W N 0.145 121.508 121.300 0.104 0.000 2.785 51 W HA 0.515 5.135 4.660 -0.066 0.000 0.333 51 W C -0.698 175.890 176.519 0.114 0.000 1.062 51 W CA -0.696 56.708 57.345 0.098 0.000 1.233 51 W CB 1.896 31.399 29.460 0.071 0.000 1.413 51 W HN -0.353 nan 8.180 nan 0.000 0.489 52 V N 4.537 124.666 119.914 0.358 0.000 2.604 52 V HA 0.471 4.552 4.120 -0.066 0.000 0.305 52 V C -0.963 175.303 176.094 0.287 0.000 1.043 52 V CA -1.052 61.412 62.300 0.273 0.000 0.888 52 V CB 1.704 33.648 31.823 0.202 0.000 0.995 52 V HN 0.360 nan 8.190 nan 0.000 0.429 53 L N 4.177 125.548 121.223 0.246 0.000 2.317 53 L HA 0.907 5.208 4.340 -0.066 0.000 0.281 53 L C -0.076 176.915 176.870 0.201 0.000 1.024 53 L CA 0.892 55.873 54.840 0.234 0.000 0.810 53 L CB 1.921 44.108 42.059 0.212 0.000 1.240 53 L HN 0.864 nan 8.230 nan 0.000 0.427 54 T N 2.643 117.307 114.554 0.183 0.000 2.665 54 T HA 0.789 5.100 4.350 -0.066 0.000 0.303 54 T C -1.502 173.247 174.700 0.083 0.000 1.334 54 T CA -0.031 62.145 62.100 0.127 0.000 1.011 54 T CB 1.060 69.987 68.868 0.100 0.000 1.573 54 T HN 0.871 nan 8.240 nan 0.000 0.492 55 A N 0.640 123.459 122.820 -0.001 0.000 2.309 55 A HA 0.733 5.014 4.320 -0.066 0.000 0.298 55 A C 1.482 178.954 177.584 -0.186 0.000 1.165 55 A CA 0.272 52.265 52.037 -0.072 0.000 0.821 55 A CB 0.378 19.305 19.000 -0.121 0.000 1.102 55 A HN 1.220 nan 8.150 nan 0.000 0.500 56 A N 1.262 123.924 122.820 -0.264 0.000 1.940 56 A HA -0.190 4.090 4.320 -0.066 0.000 0.219 56 A C 1.804 179.160 177.584 -0.380 0.000 1.176 56 A CA 1.877 53.628 52.037 -0.477 0.000 0.631 56 A CB -1.037 17.258 19.000 -1.176 0.000 0.814 56 A HN 1.114 nan 8.150 nan 0.000 0.446 57 H N -1.904 117.033 119.070 -0.221 0.000 2.545 57 H HA -0.056 4.461 4.556 -0.066 0.000 0.282 57 H C 1.667 177.017 175.328 0.037 0.000 1.020 57 H CA 1.280 57.357 56.048 0.048 0.000 1.243 57 H CB -0.597 29.269 29.762 0.174 0.000 1.377 57 H HN 0.423 nan 8.280 nan 0.000 0.581 58 c N 1.175 119.546 118.600 -0.382 0.000 2.448 58 c HA 0.217 4.747 4.570 -0.066 0.000 0.280 58 c C 1.440 175.486 174.090 -0.073 0.000 1.398 58 c CA -0.115 56.078 56.329 -0.226 0.000 1.774 58 c CB -0.688 41.697 42.510 -0.209 0.000 1.888 58 c HN 0.361 nan 8.230 nan 0.000 0.519 59 L N -0.786 120.398 121.223 -0.065 0.000 2.304 59 L HA 0.450 4.750 4.340 -0.066 0.000 0.268 59 L C 0.396 177.257 176.870 -0.016 0.000 1.010 59 L CA -0.071 54.749 54.840 -0.032 0.000 0.813 59 L CB 1.144 43.185 42.059 -0.030 0.000 1.315 59 L HN -0.092 nan 8.230 nan 0.000 0.445 60 T N -1.419 113.112 114.554 -0.039 0.000 2.910 60 T HA 0.174 4.485 4.350 -0.066 0.000 0.279 60 T C 0.797 175.472 174.700 -0.043 0.000 0.989 60 T CA -0.278 61.795 62.100 -0.044 0.000 0.968 60 T CB 1.267 70.109 68.868 -0.044 0.000 1.135 60 T HN 0.635 nan 8.240 nan 0.000 0.562 61 E N 0.984 121.152 120.200 -0.053 0.000 2.085 61 E HA -0.091 4.219 4.350 -0.066 0.000 0.194 61 E C 1.766 178.346 176.600 -0.034 0.000 0.994 61 E CA 1.429 57.799 56.400 -0.049 0.000 0.801 61 E CB -0.042 29.618 29.700 -0.066 0.000 0.743 61 E HN 0.418 nan 8.360 nan 0.000 0.453 62 N N 0.791 119.471 118.700 -0.033 0.000 2.521 62 N HA -0.067 4.633 4.740 -0.066 0.000 0.188 62 N C 0.209 175.706 175.510 -0.022 0.000 1.146 62 N CA 0.562 53.596 53.050 -0.025 0.000 0.893 62 N CB 0.207 38.679 38.487 -0.026 0.000 0.975 62 N HN 0.170 nan 8.380 nan 0.000 0.451 63 D N 0.164 120.549 120.400 -0.026 0.000 2.346 63 D HA 0.136 4.736 4.640 -0.066 0.000 0.206 63 D C 0.486 176.771 176.300 -0.024 0.000 1.001 63 D CA 0.384 54.366 54.000 -0.030 0.000 0.871 63 D CB 0.726 41.505 40.800 -0.036 0.000 0.943 63 D HN 0.215 nan 8.370 nan 0.000 0.518 64 L N -0.347 120.871 121.223 -0.008 0.000 2.309 64 L HA 0.551 4.851 4.340 -0.066 0.000 0.261 64 L C -0.534 176.363 176.870 0.045 0.000 1.021 64 L CA -0.905 53.945 54.840 0.017 0.000 0.823 64 L CB 2.181 44.251 42.059 0.020 0.000 1.366 64 L HN -0.334 nan 8.230 nan 0.000 0.423 65 L N 0.621 121.899 121.223 0.093 0.000 2.350 65 L HA 0.707 5.007 4.340 -0.066 0.000 0.260 65 L C -1.106 175.834 176.870 0.116 0.000 1.015 65 L CA -1.003 53.900 54.840 0.105 0.000 0.821 65 L CB 2.644 44.792 42.059 0.148 0.000 1.370 65 L HN 0.224 nan 8.230 nan 0.000 0.416 66 V N 2.056 122.020 119.914 0.083 0.000 2.448 66 V HA 0.498 4.578 4.120 -0.066 0.000 0.295 66 V C -0.538 175.589 176.094 0.056 0.000 1.025 66 V CA -0.478 61.873 62.300 0.084 0.000 0.859 66 V CB 1.956 33.829 31.823 0.082 0.000 0.988 66 V HN 0.650 nan 8.190 nan 0.000 0.431 67 R N 6.231 126.753 120.500 0.035 0.000 2.360 67 R HA 0.675 4.975 4.340 -0.066 0.000 0.318 67 R C -1.163 175.159 176.300 0.037 0.000 0.950 67 R CA -0.444 55.646 56.100 -0.018 0.000 0.837 67 R CB 1.759 31.967 30.300 -0.153 0.000 1.165 67 R HN 0.568 nan 8.270 nan 0.000 0.458 68 I N 0.678 121.283 120.570 0.059 0.000 2.530 68 I HA 0.421 4.551 4.170 -0.066 0.000 0.297 68 I C 0.932 177.103 176.117 0.089 0.000 1.011 68 I CA -0.630 60.733 61.300 0.105 0.000 1.107 68 I CB 2.115 40.190 38.000 0.124 0.000 1.285 68 I HN 0.888 nan 8.210 nan 0.000 0.436 69 G N 3.494 112.365 108.800 0.117 0.000 2.149 69 G HA2 -0.211 3.709 3.960 -0.066 0.000 0.235 69 G HA3 -0.211 3.709 3.960 -0.066 0.000 0.235 69 G C -0.004 174.935 174.900 0.065 0.000 1.018 69 G CA -0.341 44.825 45.100 0.109 0.000 0.728 69 G HN 0.602 nan 8.290 nan 0.000 0.508 70 K N -1.404 119.073 120.400 0.128 0.000 2.087 70 K HA 0.613 4.893 4.320 -0.066 0.000 0.255 70 K C 0.757 177.566 176.600 0.348 0.000 0.988 70 K CA -0.448 55.921 56.287 0.136 0.000 0.915 70 K CB 1.234 33.751 32.500 0.029 0.000 1.043 70 K HN 0.309 nan 8.250 nan 0.000 0.457 71 H N -0.455 118.715 119.070 0.167 0.000 1.920 71 H HA 0.113 4.618 4.556 -0.085 0.000 0.186 71 H C 0.082 175.597 175.328 0.313 0.000 0.924 71 H CA 0.281 56.454 56.048 0.208 0.000 1.039 71 H CB 0.199 29.980 29.762 0.032 0.000 1.126 71 H HN 0.469 nan 8.280 nan 0.000 0.379 72 S N 0.824 116.571 115.700 0.077 0.000 2.562 72 S HA 0.063 4.493 4.470 -0.066 0.000 0.281 72 S C 1.478 176.019 174.600 -0.098 0.000 1.333 72 S CA -0.130 58.055 58.200 -0.025 0.000 1.052 72 S CB 0.794 63.973 63.200 -0.035 0.000 0.884 72 S HN 0.549 nan 8.310 nan 0.000 0.506 73 R N 1.931 122.367 120.500 -0.106 0.000 2.062 73 R HA -0.059 4.242 4.340 -0.066 0.000 0.229 73 R C 2.006 178.131 176.300 -0.292 0.000 1.128 73 R CA 2.056 57.940 56.100 -0.358 0.000 0.960 73 R CB -0.674 29.586 30.300 -0.066 0.000 0.855 73 R HN 0.865 nan 8.270 nan 0.000 0.432 74 T N -2.809 111.662 114.554 -0.137 0.000 3.015 74 T HA 0.287 4.597 4.350 -0.066 0.000 0.250 74 T C 1.034 175.686 174.700 -0.080 0.000 1.057 74 T CA 0.156 62.204 62.100 -0.087 0.000 1.066 74 T CB -0.127 68.726 68.868 -0.025 0.000 0.959 74 T HN 0.259 nan 8.240 nan 0.000 0.488 75 R N 0.443 120.896 120.500 -0.080 0.000 2.582 75 R HA 0.602 4.902 4.340 -0.066 0.000 0.271 75 R C -0.094 176.173 176.300 -0.055 0.000 1.078 75 R CA -0.589 55.482 56.100 -0.048 0.000 1.127 75 R CB -0.515 29.756 30.300 -0.049 0.000 1.038 75 R HN 0.548 nan 8.270 nan 0.000 0.500 76 Y N 0.789 121.014 120.300 -0.125 0.000 2.488 76 Y HA 0.660 5.184 4.550 -0.043 0.000 0.385 76 Y C 0.499 176.335 175.900 -0.107 0.000 1.371 76 Y CA -0.858 57.160 58.100 -0.137 0.000 1.712 76 Y CB 0.994 39.385 38.460 -0.116 0.000 1.715 76 Y HN 0.825 nan 8.280 nan 0.000 0.607 77 R N 1.221 121.289 120.500 -0.720 0.000 2.633 77 R HA 0.204 4.505 4.340 -0.066 0.000 0.256 77 R C -0.898 175.239 176.300 -0.272 0.000 1.131 77 R CA 0.146 55.945 56.100 -0.502 0.000 0.994 77 R CB 0.293 30.490 30.300 -0.171 0.000 1.261 77 R HN 0.984 nan 8.270 nan 0.000 0.446 78 N N 2.216 120.805 118.700 -0.185 0.000 2.909 78 N HA -0.252 4.448 4.740 -0.066 0.000 0.242 78 N C 0.300 175.745 175.510 -0.107 0.000 0.975 78 N CA 1.375 54.369 53.050 -0.094 0.000 0.921 78 N CB -0.628 37.821 38.487 -0.063 0.000 1.112 78 N HN 0.516 nan 8.380 nan 0.000 0.581 79 I N 0.341 120.793 120.570 -0.196 0.000 3.623 79 I HA 0.011 4.141 4.170 -0.066 0.000 0.253 79 I C 0.948 176.979 176.117 -0.144 0.000 1.144 79 I CA -0.116 61.052 61.300 -0.220 0.000 1.461 79 I CB 0.197 37.949 38.000 -0.413 0.000 1.575 79 I HN 0.138 nan 8.210 nan 0.000 0.445 80 E N 2.920 122.998 120.200 -0.203 0.000 2.373 80 E HA 0.251 4.561 4.350 -0.066 0.000 0.263 80 E C -0.817 175.755 176.600 -0.047 0.000 1.073 80 E CA -0.467 55.864 56.400 -0.116 0.000 0.894 80 E CB 0.839 30.441 29.700 -0.163 0.000 1.008 80 E HN -0.096 nan 8.360 nan 0.000 0.420 81 K N 2.687 123.096 120.400 0.016 0.000 2.345 81 K HA 0.452 4.733 4.320 -0.066 0.000 0.255 81 K C -0.606 176.024 176.600 0.051 0.000 0.934 81 K CA -0.633 55.684 56.287 0.050 0.000 0.801 81 K CB 1.598 34.139 32.500 0.068 0.000 1.137 81 K HN 0.573 nan 8.250 nan 0.000 0.424 82 I N 1.441 122.047 120.570 0.059 0.000 2.392 82 I HA 0.305 4.435 4.170 -0.066 0.000 0.295 82 I C 0.007 176.145 176.117 0.036 0.000 0.985 82 I CA -0.484 60.840 61.300 0.041 0.000 1.221 82 I CB 1.748 39.770 38.000 0.036 0.000 1.366 82 I HN 0.330 nan 8.210 nan 0.000 0.467 83 S N 6.177 121.898 115.700 0.034 0.000 2.548 83 S HA 0.609 5.039 4.470 -0.066 0.000 0.286 83 S C -0.447 174.166 174.600 0.021 0.000 1.098 83 S CA -0.755 57.460 58.200 0.026 0.000 0.930 83 S CB 2.232 65.449 63.200 0.030 0.000 1.070 83 S HN 0.464 nan 8.310 nan 0.000 0.480 84 M N 2.257 121.860 119.600 0.006 0.000 2.359 84 M HA 0.490 4.930 4.480 -0.066 0.000 0.322 84 M C -0.997 175.293 176.300 -0.017 0.000 1.166 84 M CA -0.464 54.835 55.300 -0.002 0.000 1.067 84 M CB 0.674 33.269 32.600 -0.009 0.000 1.523 84 M HN 0.409 nan 8.290 nan 0.000 0.467 85 L N 0.996 122.206 121.223 -0.022 0.000 2.309 85 L HA 0.297 4.598 4.340 -0.066 0.000 0.282 85 L C 0.938 177.771 176.870 -0.062 0.000 1.036 85 L CA -0.189 54.626 54.840 -0.043 0.000 0.806 85 L CB 1.449 43.488 42.059 -0.032 0.000 1.220 85 L HN 0.812 nan 8.230 nan 0.000 0.429 86 E N 1.893 122.040 120.200 -0.089 0.000 2.127 86 E HA 0.009 4.319 4.350 -0.066 0.000 0.191 86 E C -0.037 176.494 176.600 -0.115 0.000 0.964 86 E CA 0.592 56.937 56.400 -0.092 0.000 0.832 86 E CB 0.684 30.321 29.700 -0.104 0.000 0.790 86 E HN 0.452 nan 8.360 nan 0.000 0.465 87 K N -0.129 120.183 120.400 -0.148 0.000 2.598 87 K HA 0.390 4.671 4.320 -0.066 0.000 0.271 87 K C -1.977 174.456 176.600 -0.278 0.000 0.947 87 K CA -0.332 55.797 56.287 -0.263 0.000 0.854 87 K CB 1.310 33.595 32.500 -0.359 0.000 1.401 87 K HN 0.025 nan 8.250 nan 0.000 0.415 88 I N 3.858 124.207 120.570 -0.368 0.000 2.441 88 I HA 0.424 4.554 4.170 -0.066 0.000 0.295 88 I C -1.026 174.844 176.117 -0.410 0.000 0.994 88 I CA -0.884 60.290 61.300 -0.209 0.000 1.144 88 I CB 1.234 39.177 38.000 -0.095 0.000 1.314 88 I HN 0.536 nan 8.210 nan 0.000 0.445 89 Y N 6.277 126.659 120.300 0.138 0.000 2.332 89 Y HA 0.534 5.044 4.550 -0.067 0.000 0.326 89 Y C -0.192 175.925 175.900 0.362 0.000 0.978 89 Y CA -0.552 57.676 58.100 0.212 0.000 1.205 89 Y CB 1.306 39.886 38.460 0.200 0.000 1.131 89 Y HN 0.299 nan 8.280 nan 0.000 0.462 90 I N 3.184 123.984 120.570 0.382 0.000 2.437 90 I HA 0.178 4.308 4.170 -0.066 0.000 0.298 90 I C 0.331 176.554 176.117 0.177 0.000 0.984 90 I CA -0.969 60.474 61.300 0.238 0.000 1.214 90 I CB 0.973 39.056 38.000 0.138 0.000 1.365 90 I HN 0.612 nan 8.210 nan 0.000 0.469 91 H N 8.312 127.198 119.070 -0.306 0.000 3.125 91 H HA 0.007 4.523 4.556 -0.067 0.000 0.310 91 H C -1.591 173.647 175.328 -0.150 0.000 0.980 91 H CA -0.791 54.844 56.048 -0.689 0.000 1.422 91 H CB 1.224 30.496 29.762 -0.817 0.000 1.432 91 H HN 0.363 nan 8.280 nan 0.000 0.577 92 P HA -0.139 nan 4.420 nan 0.000 0.218 92 P C 0.386 177.793 177.300 0.179 0.000 1.148 92 P CA 1.381 64.518 63.100 0.063 0.000 0.822 92 P CB 0.221 31.930 31.700 0.016 0.000 0.784 93 R N -1.393 119.346 120.500 0.400 0.000 2.694 93 R HA 0.138 4.439 4.340 -0.066 0.000 0.334 93 R C 0.131 176.506 176.300 0.124 0.000 1.143 93 R CA -0.734 55.491 56.100 0.209 0.000 1.073 93 R CB -0.523 29.867 30.300 0.149 0.000 1.366 93 R HN 0.133 nan 8.270 nan 0.000 0.577 94 Y N 2.148 122.485 120.300 0.062 0.000 2.650 94 Y HA -0.023 4.488 4.550 -0.065 0.000 0.331 94 Y C -0.067 175.839 175.900 0.010 0.000 1.165 94 Y CA -0.709 57.399 58.100 0.015 0.000 1.473 94 Y CB 0.108 38.631 38.460 0.104 0.000 1.224 94 Y HN -0.042 nan 8.280 nan 0.000 0.533 95 N N 8.677 127.217 118.700 -0.267 0.000 2.801 95 N HA 0.042 4.742 4.740 -0.066 0.000 0.235 95 N C -0.461 174.693 175.510 -0.594 0.000 1.069 95 N CA -0.601 52.166 53.050 -0.472 0.000 0.946 95 N CB -0.179 38.136 38.487 -0.287 0.000 1.212 95 N HN 0.803 nan 8.380 nan 0.000 0.509 96 W N 3.644 124.455 121.300 -0.814 0.000 2.564 96 W HA 0.226 4.847 4.660 -0.066 0.000 0.447 96 W C 0.851 177.180 176.519 -0.317 0.000 0.701 96 W CA -0.673 56.304 57.345 -0.614 0.000 2.223 96 W CB -0.785 28.309 29.460 -0.610 0.000 0.990 96 W HN 0.515 nan 8.180 nan 0.000 0.698 97 E N 3.194 123.201 120.200 -0.322 0.000 2.351 97 E HA -0.370 3.940 4.350 -0.066 0.000 0.249 97 E C 1.064 177.492 176.600 -0.287 0.000 1.062 97 E CA 3.193 59.436 56.400 -0.262 0.000 1.066 97 E CB -0.245 29.307 29.700 -0.246 0.000 0.955 97 E HN 0.441 nan 8.360 nan 0.000 0.504 98 N N -0.783 117.736 118.700 -0.301 0.000 2.240 98 N HA 0.090 4.790 4.740 -0.066 0.000 0.240 98 N C 0.045 175.336 175.510 -0.366 0.000 1.277 98 N CA 0.157 52.962 53.050 -0.408 0.000 0.873 98 N CB 0.167 38.450 38.487 -0.340 0.000 1.222 98 N HN 0.393 nan 8.380 nan 0.000 0.507 99 L N -0.428 120.670 121.223 -0.208 0.000 3.865 99 L HA -0.230 4.070 4.340 -0.066 0.000 0.408 99 L C -0.572 176.370 176.870 0.120 0.000 1.209 99 L CA 0.637 55.495 54.840 0.029 0.000 0.940 99 L CB -1.709 40.367 42.059 0.029 0.000 1.971 99 L HN 0.267 nan 8.230 nan 0.000 0.899 100 D N 1.455 121.864 120.400 0.016 0.000 2.458 100 D HA 0.207 4.807 4.640 -0.066 0.000 0.243 100 D C 0.928 177.261 176.300 0.055 0.000 1.146 100 D CA 0.426 54.443 54.000 0.028 0.000 0.877 100 D CB 0.428 41.199 40.800 -0.048 0.000 1.176 100 D HN 0.206 nan 8.370 nan 0.000 0.461 101 R N 1.878 122.383 120.500 0.008 0.000 3.261 101 R HA -0.196 4.104 4.340 -0.066 0.000 0.257 101 R C -0.838 175.465 176.300 0.005 0.000 1.014 101 R CA 0.385 56.409 56.100 -0.126 0.000 0.681 101 R CB -1.608 28.435 30.300 -0.428 0.000 1.155 101 R HN 0.442 nan 8.270 nan 0.000 0.424 102 D N 1.450 121.911 120.400 0.102 0.000 2.508 102 D HA 0.357 4.957 4.640 -0.066 0.000 0.224 102 D C -0.183 176.111 176.300 -0.011 0.000 1.171 102 D CA 0.157 54.199 54.000 0.070 0.000 1.006 102 D CB 0.157 41.101 40.800 0.240 0.000 1.073 102 D HN 0.387 nan 8.370 nan 0.000 0.513 103 I N 1.043 121.549 120.570 -0.108 0.000 2.841 103 I HA 0.673 4.803 4.170 -0.066 0.000 0.298 103 I C -1.878 174.240 176.117 0.001 0.000 1.304 103 I CA -0.605 60.695 61.300 -0.001 0.000 1.019 103 I CB 1.782 39.824 38.000 0.070 0.000 1.282 103 I HN 0.282 nan 8.210 nan 0.000 0.432 104 A N 6.856 129.785 122.820 0.181 0.000 2.574 104 A HA 0.788 5.068 4.320 -0.066 0.000 0.297 104 A C -2.158 175.670 177.584 0.406 0.000 1.062 104 A CA -0.496 51.732 52.037 0.317 0.000 0.686 104 A CB 1.667 20.750 19.000 0.138 0.000 1.285 104 A HN 0.615 nan 8.150 nan 0.000 0.403 105 L N 1.320 122.850 121.223 0.512 0.000 2.342 105 L HA 0.723 5.023 4.340 -0.066 0.000 0.271 105 L C -0.438 176.727 176.870 0.491 0.000 1.008 105 L CA -0.376 54.746 54.840 0.470 0.000 0.818 105 L CB 2.023 44.308 42.059 0.376 0.000 1.296 105 L HN 0.764 nan 8.230 nan 0.000 0.427 106 M N 3.236 123.094 119.600 0.430 0.000 2.204 106 M HA 0.371 4.811 4.480 -0.066 0.000 0.293 106 M C -0.836 175.520 176.300 0.093 0.000 0.994 106 M CA -0.485 54.961 55.300 0.244 0.000 0.925 106 M CB 2.357 35.045 32.600 0.145 0.000 1.577 106 M HN 0.355 nan 8.290 nan 0.000 0.439 107 K N 4.078 124.392 120.400 -0.144 0.000 2.227 107 K HA 0.539 4.820 4.320 -0.066 0.000 0.280 107 K C -1.008 175.401 176.600 -0.318 0.000 1.041 107 K CA -0.431 55.486 56.287 -0.617 0.000 0.905 107 K CB 0.896 32.928 32.500 -0.781 0.000 1.068 107 K HN 0.724 nan 8.250 nan 0.000 0.470 108 L N 4.644 125.685 121.223 -0.304 0.000 2.397 108 L HA 0.097 4.397 4.340 -0.066 0.000 0.271 108 L C 1.614 178.397 176.870 -0.145 0.000 1.148 108 L CA -0.063 54.685 54.840 -0.153 0.000 0.825 108 L CB 0.770 42.770 42.059 -0.098 0.000 1.117 108 L HN 0.786 nan 8.230 nan 0.000 0.456 109 K N 1.480 121.828 120.400 -0.088 0.000 2.026 109 K HA -0.091 4.189 4.320 -0.066 0.000 0.208 109 K C -0.000 176.562 176.600 -0.063 0.000 1.048 109 K CA 1.517 57.763 56.287 -0.069 0.000 0.929 109 K CB 0.230 32.704 32.500 -0.044 0.000 0.713 109 K HN 0.497 nan 8.250 nan 0.000 0.439 110 K N 0.369 120.738 120.400 -0.053 0.000 2.385 110 K HA 0.312 4.593 4.320 -0.066 0.000 0.248 110 K C -2.702 173.870 176.600 -0.047 0.000 0.955 110 K CA -2.272 53.988 56.287 -0.045 0.000 0.816 110 K CB 1.787 34.270 32.500 -0.029 0.000 1.250 110 K HN -0.123 nan 8.250 nan 0.000 0.434 111 P HA -0.043 nan 4.420 nan 0.000 0.269 111 P C -0.575 176.699 177.300 -0.043 0.000 1.209 111 P CA -0.357 62.710 63.100 -0.055 0.000 0.776 111 P CB 0.787 32.441 31.700 -0.077 0.000 0.876 112 V N 2.248 122.153 119.914 -0.016 0.000 2.617 112 V HA 0.576 4.656 4.120 -0.066 0.000 0.298 112 V C -0.061 176.004 176.094 -0.048 0.000 1.048 112 V CA -0.742 61.574 62.300 0.027 0.000 0.964 112 V CB 1.095 32.994 31.823 0.126 0.000 1.004 112 V HN 0.767 nan 8.190 nan 0.000 0.466 113 A N 6.240 129.053 122.820 -0.012 0.000 2.328 113 A HA 0.668 4.948 4.320 -0.066 0.000 0.284 113 A C -0.449 177.220 177.584 0.142 0.000 1.160 113 A CA -0.373 51.631 52.037 -0.055 0.000 0.818 113 A CB 0.012 19.006 19.000 -0.010 0.000 1.087 113 A HN 0.676 nan 8.150 nan 0.000 0.504 114 F N 1.579 121.560 119.950 0.051 0.000 2.410 114 F HA 0.512 4.998 4.527 -0.069 0.000 0.334 114 F C 1.311 177.153 175.800 0.069 0.000 1.134 114 F CA -0.112 57.932 58.000 0.074 0.000 1.227 114 F CB 0.981 40.032 39.000 0.086 0.000 1.194 114 F HN 0.776 nan 8.300 nan 0.000 0.571 115 S N -0.350 115.511 115.700 0.269 0.000 2.843 115 S HA 0.336 4.767 4.470 -0.066 0.000 0.301 115 S C 0.075 174.642 174.600 -0.054 0.000 1.206 115 S CA -0.719 57.540 58.200 0.099 0.000 0.875 115 S CB 1.217 64.488 63.200 0.119 0.000 1.248 115 S HN 0.325 nan 8.310 nan 0.000 0.555 116 D N -0.079 120.138 120.400 -0.305 0.000 2.264 116 D HA 0.082 4.682 4.640 -0.066 0.000 0.208 116 D C 0.610 176.522 176.300 -0.648 0.000 0.966 116 D CA 1.404 55.056 54.000 -0.580 0.000 0.864 116 D CB -0.251 39.979 40.800 -0.950 0.000 0.933 116 D HN 0.587 nan 8.370 nan 0.000 0.499 117 Y N -0.796 119.480 120.300 -0.039 0.000 2.481 117 Y HA 0.386 4.917 4.550 -0.032 0.000 0.247 117 Y C 0.573 176.444 175.900 -0.048 0.000 1.151 117 Y CA -0.278 57.781 58.100 -0.069 0.000 1.238 117 Y CB 0.859 39.289 38.460 -0.050 0.000 1.179 117 Y HN -0.204 nan 8.280 nan 0.000 0.524 118 I N 0.385 121.018 120.570 0.104 0.000 2.468 118 I HA 0.370 4.501 4.170 -0.066 0.000 0.285 118 I C -1.323 174.825 176.117 0.053 0.000 1.039 118 I CA -0.550 60.817 61.300 0.112 0.000 1.074 118 I CB 1.788 39.910 38.000 0.202 0.000 1.228 118 I HN 0.046 nan 8.210 nan 0.000 0.436 119 H N 7.097 126.053 119.070 -0.190 0.000 3.123 119 H HA 0.370 4.885 4.556 -0.068 0.000 0.346 119 H C -2.954 172.276 175.328 -0.162 0.000 1.138 119 H CA -0.827 54.980 56.048 -0.402 0.000 1.273 119 H CB 3.007 32.640 29.762 -0.215 0.000 1.926 119 H HN 0.208 nan 8.280 nan 0.000 0.524 120 P HA 0.137 nan 4.420 nan 0.000 0.277 120 P C -0.613 176.717 177.300 0.049 0.000 1.240 120 P CA -0.340 62.672 63.100 -0.146 0.000 0.798 120 P CB 1.883 33.429 31.700 -0.257 0.000 0.979 121 V N 2.533 122.409 119.914 -0.063 0.000 2.863 121 V HA 0.263 4.343 4.120 -0.066 0.000 0.307 121 V C -0.079 175.839 176.094 -0.293 0.000 1.061 121 V CA -0.414 61.587 62.300 -0.499 0.000 1.024 121 V CB 1.258 32.462 31.823 -1.033 0.000 1.049 121 V HN 0.700 nan 8.190 nan 0.000 0.471 122 C N 5.033 124.110 119.300 -0.372 0.000 2.459 122 C HA 0.521 4.942 4.460 -0.066 0.000 0.374 122 C C 0.128 175.085 174.990 -0.055 0.000 1.241 122 C CA -0.887 57.972 59.018 -0.265 0.000 2.352 122 C CB 0.152 27.515 27.740 -0.627 0.000 2.490 122 C HN 0.716 nan 8.230 nan 0.000 0.583 123 L N 4.367 125.649 121.223 0.099 0.000 2.307 123 L HA 0.412 4.713 4.340 -0.066 0.000 0.282 123 L C -1.865 175.222 176.870 0.361 0.000 1.051 123 L CA -1.360 53.608 54.840 0.213 0.000 0.804 123 L CB 1.246 43.397 42.059 0.153 0.000 1.197 123 L HN 0.459 nan 8.230 nan 0.000 0.431 124 P HA 0.109 nan 4.420 nan 0.000 0.275 124 P C -1.477 175.905 177.300 0.136 0.000 1.228 124 P CA -0.402 62.775 63.100 0.129 0.000 0.786 124 P CB 0.897 32.607 31.700 0.017 0.000 0.927 125 D N 0.124 120.481 120.400 -0.071 0.000 2.487 125 D HA 0.250 4.851 4.640 -0.066 0.000 0.262 125 D C 1.407 177.398 176.300 -0.514 0.000 1.130 125 D CA -0.892 53.070 54.000 -0.063 0.000 1.038 125 D CB 0.787 41.573 40.800 -0.023 0.000 1.142 125 D HN 0.221 nan 8.370 nan 0.000 0.575 126 R N -0.579 119.618 120.500 -0.505 0.000 2.091 126 R HA -0.192 4.108 4.340 -0.066 0.000 0.238 126 R C 1.677 177.660 176.300 -0.527 0.000 1.136 126 R CA 1.335 56.949 56.100 -0.810 0.000 0.959 126 R CB -0.077 30.099 30.300 -0.207 0.000 0.856 126 R HN 0.555 nan 8.270 nan 0.000 0.437 127 E N 0.240 120.247 120.200 -0.321 0.000 2.107 127 E HA -0.059 4.251 4.350 -0.066 0.000 0.191 127 E C -0.112 176.316 176.600 -0.286 0.000 0.982 127 E CA 0.838 57.093 56.400 -0.242 0.000 0.809 127 E CB -0.067 29.537 29.700 -0.161 0.000 0.756 127 E HN 0.238 nan 8.360 nan 0.000 0.459 128 T N 2.074 116.412 114.554 -0.360 0.000 2.793 128 T HA 0.139 4.450 4.350 -0.066 0.000 0.289 128 T C 1.162 175.633 174.700 -0.382 0.000 0.956 128 T CA 0.384 62.228 62.100 -0.427 0.000 1.177 128 T CB 0.380 68.830 68.868 -0.697 0.000 0.897 128 T HN 0.259 nan 8.240 nan 0.000 0.533 129 L N 1.462 122.615 121.223 -0.118 0.000 2.462 129 L HA -0.150 4.150 4.340 -0.066 0.000 0.463 129 L C 0.683 177.468 176.870 -0.143 0.000 0.716 129 L CA 0.484 55.323 54.840 -0.002 0.000 2.997 129 L CB -0.954 41.088 42.059 -0.028 0.000 0.811 129 L HN 0.540 nan 8.230 nan 0.000 0.710 130 L N 2.745 123.809 121.223 -0.264 0.000 2.391 130 L HA 0.169 4.469 4.340 -0.066 0.000 0.249 130 L C 0.280 176.914 176.870 -0.393 0.000 1.308 130 L CA 0.623 55.245 54.840 -0.364 0.000 1.209 130 L CB -0.019 41.810 42.059 -0.382 0.000 1.401 130 L HN 0.233 nan 8.230 nan 0.000 0.416 131 Q N 1.250 120.744 119.800 -0.511 0.000 2.375 131 Q HA 0.541 4.841 4.340 -0.066 0.000 0.271 131 Q C -0.272 175.481 176.000 -0.410 0.000 1.074 131 Q CA -0.850 54.604 55.803 -0.580 0.000 0.808 131 Q CB 2.796 30.898 28.738 -1.059 0.000 1.327 131 Q HN 0.505 nan 8.270 nan 0.000 0.441 132 A N 0.814 123.475 122.820 -0.266 0.000 2.567 132 A HA 0.397 4.677 4.320 -0.066 0.000 0.240 132 A C 1.200 178.747 177.584 -0.061 0.000 1.053 132 A CA 1.313 53.261 52.037 -0.148 0.000 0.755 132 A CB -0.659 18.270 19.000 -0.117 0.000 0.978 132 A HN 1.064 nan 8.150 nan 0.000 0.507 133 G N 1.024 109.831 108.800 0.012 0.000 2.308 133 G HA2 -0.219 3.701 3.960 -0.066 0.000 0.221 133 G HA3 -0.219 3.701 3.960 -0.066 0.000 0.221 133 G C 0.128 175.154 174.900 0.211 0.000 1.032 133 G CA 0.207 45.369 45.100 0.104 0.000 0.623 133 G HN 0.769 nan 8.290 nan 0.000 0.506 134 Y N 2.242 122.505 120.300 -0.062 0.000 2.511 134 Y HA 0.528 5.038 4.550 -0.066 0.000 0.332 134 Y C 1.196 177.073 175.900 -0.037 0.000 1.177 134 Y CA -0.354 57.711 58.100 -0.058 0.000 1.422 134 Y CB 0.593 39.005 38.460 -0.080 0.000 1.271 134 Y HN 0.139 nan 8.280 nan 0.000 0.550 135 K N 1.703 122.142 120.400 0.065 0.000 2.138 135 K HA 0.673 4.953 4.320 -0.066 0.000 0.263 135 K C 0.240 176.822 176.600 -0.030 0.000 0.965 135 K CA -0.615 55.685 56.287 0.021 0.000 0.868 135 K CB 1.613 34.103 32.500 -0.016 0.000 1.083 135 K HN 0.858 nan 8.250 nan 0.000 0.443 136 G N 1.003 109.713 108.800 -0.150 0.000 2.788 136 G HA2 0.557 4.478 3.960 -0.066 0.000 0.293 136 G HA3 0.557 4.478 3.960 -0.066 0.000 0.293 136 G C -1.402 173.128 174.900 -0.616 0.000 1.305 136 G CA -0.631 44.077 45.100 -0.654 0.000 1.005 136 G HN 0.523 nan 8.290 nan 0.000 0.496 137 R N -0.565 119.546 120.500 -0.648 0.000 2.628 137 R HA 0.630 4.930 4.340 -0.066 0.000 0.288 137 R C -1.683 174.452 176.300 -0.275 0.000 0.980 137 R CA -0.446 55.480 56.100 -0.290 0.000 0.891 137 R CB 2.183 32.454 30.300 -0.049 0.000 1.188 137 R HN 0.350 nan 8.270 nan 0.000 0.450 138 V N 2.940 122.794 119.914 -0.101 0.000 2.628 138 V HA 0.560 4.640 4.120 -0.066 0.000 0.306 138 V C -0.273 175.830 176.094 0.015 0.000 1.045 138 V CA -0.647 61.680 62.300 0.045 0.000 0.905 138 V CB 1.984 33.931 31.823 0.206 0.000 0.997 138 V HN 1.003 nan 8.190 nan 0.000 0.436 139 T N 0.307 114.865 114.554 0.006 0.000 2.906 139 T HA 0.965 5.275 4.350 -0.066 0.000 0.295 139 T C -0.187 174.433 174.700 -0.132 0.000 1.061 139 T CA -0.365 61.672 62.100 -0.104 0.000 1.000 139 T CB 2.147 70.914 68.868 -0.168 0.000 1.103 139 T HN 1.457 nan 8.240 nan 0.000 0.486 140 G N -0.314 108.320 108.800 -0.277 0.000 2.338 140 G HA2 0.403 4.324 3.960 -0.066 0.000 0.295 140 G HA3 0.403 4.324 3.960 -0.066 0.000 0.295 140 G C -1.261 173.454 174.900 -0.309 0.000 1.461 140 G CA -0.844 44.103 45.100 -0.255 0.000 0.817 140 G HN 0.665 nan 8.290 nan 0.000 0.556 141 W N 1.031 122.357 121.300 0.043 0.000 3.123 141 W HA 0.369 4.990 4.660 -0.064 0.000 0.383 141 W C 1.137 177.679 176.519 0.039 0.000 1.102 141 W CA -0.130 57.232 57.345 0.027 0.000 1.865 141 W CB 0.848 30.324 29.460 0.027 0.000 1.111 141 W HN 0.824 nan 8.180 nan 0.000 0.621 142 G N 1.493 110.418 108.800 0.207 0.000 2.683 142 G HA2 -0.029 3.892 3.960 -0.066 0.000 0.260 142 G HA3 -0.029 3.892 3.960 -0.066 0.000 0.260 142 G C 0.338 175.308 174.900 0.116 0.000 1.238 142 G CA -0.419 44.773 45.100 0.154 0.000 0.934 142 G HN -0.093 nan 8.290 nan 0.000 0.534 143 N N -0.796 117.962 118.700 0.097 0.000 2.292 143 N HA -0.044 4.657 4.740 -0.066 0.000 0.242 143 N C 1.400 176.949 175.510 0.065 0.000 1.243 143 N CA -0.012 53.083 53.050 0.075 0.000 0.851 143 N CB 0.885 39.411 38.487 0.066 0.000 1.093 143 N HN 0.347 nan 8.380 nan 0.000 0.450 144 L N 0.402 121.658 121.223 0.055 0.000 2.375 144 L HA 0.062 4.363 4.340 -0.066 0.000 0.215 144 L C 0.564 177.459 176.870 0.042 0.000 1.108 144 L CA 0.796 55.664 54.840 0.046 0.000 0.830 144 L CB -0.109 41.974 42.059 0.040 0.000 0.959 144 L HN 0.592 nan 8.230 nan 0.000 0.457 145 K N -1.938 118.487 120.400 0.041 0.000 2.555 145 K HA 0.253 4.534 4.320 -0.066 0.000 0.279 145 K C -0.009 176.614 176.600 0.038 0.000 0.986 145 K CA -0.776 55.533 56.287 0.037 0.000 0.880 145 K CB 1.867 34.385 32.500 0.030 0.000 1.474 145 K HN -0.283 nan 8.250 nan 0.000 0.433 146 E N 0.384 120.605 120.200 0.035 0.000 2.005 146 E HA -0.174 4.136 4.350 -0.066 0.000 0.198 146 E C 0.286 176.906 176.600 0.033 0.000 1.010 146 E CA 2.733 59.155 56.400 0.036 0.000 0.825 146 E CB 0.078 29.797 29.700 0.032 0.000 0.769 146 E HN 0.857 nan 8.360 nan 0.000 0.456 150 G N -0.952 107.867 108.800 0.031 0.000 2.615 150 G HA2 0.436 4.356 3.960 -0.066 0.000 0.213 150 G HA3 0.436 4.356 3.960 -0.066 0.000 0.213 150 G C 0.856 175.784 174.900 0.046 0.000 1.215 150 G CA 2.044 47.165 45.100 0.036 0.000 0.843 150 G HN 1.644 nan 8.290 nan 0.000 0.571 151 Q N 0.508 120.339 119.800 0.051 0.000 2.394 151 Q HA 0.745 5.046 4.340 -0.066 0.000 0.273 151 Q C -2.895 173.145 176.000 0.068 0.000 1.089 151 Q CA -1.934 53.910 55.803 0.069 0.000 0.812 151 Q CB 1.639 30.423 28.738 0.076 0.000 1.353 151 Q HN 0.355 nan 8.270 nan 0.000 0.438 152 P HA 0.252 nan 4.420 nan 0.000 0.276 152 P C 0.446 177.791 177.300 0.076 0.000 1.261 152 P CA 0.064 63.206 63.100 0.071 0.000 0.800 152 P CB 1.595 33.338 31.700 0.071 0.000 1.066 153 S N -0.022 115.703 115.700 0.042 0.000 2.425 153 S HA 0.068 4.498 4.470 -0.066 0.000 0.225 153 S C 0.824 175.433 174.600 0.014 0.000 1.024 153 S CA 0.747 58.962 58.200 0.025 0.000 0.951 153 S CB -0.489 62.715 63.200 0.007 0.000 0.796 153 S HN 0.438 nan 8.310 nan 0.000 0.498 154 V N -0.926 118.976 119.914 -0.020 0.000 3.141 154 V HA 0.678 4.759 4.120 -0.066 0.000 0.312 154 V C -0.330 175.704 176.094 -0.099 0.000 1.157 154 V CA -1.500 60.712 62.300 -0.148 0.000 1.041 154 V CB 1.046 32.529 31.823 -0.566 0.000 1.071 154 V HN 0.217 nan 8.190 nan 0.000 0.441 155 L N 2.565 123.650 121.223 -0.230 0.000 2.578 155 L HA 0.237 4.537 4.340 -0.066 0.000 0.279 155 L C 0.220 176.907 176.870 -0.305 0.000 1.227 155 L CA 1.236 55.750 54.840 -0.543 0.000 0.900 155 L CB -0.121 41.626 42.059 -0.519 0.000 1.144 155 L HN 0.829 nan 8.230 nan 0.000 0.496 156 Q N 3.914 123.538 119.800 -0.295 0.000 2.257 156 Q HA 0.665 4.965 4.340 -0.066 0.000 0.262 156 Q C -1.065 174.850 176.000 -0.142 0.000 0.997 156 Q CA -0.664 55.051 55.803 -0.147 0.000 0.873 156 Q CB 2.257 30.945 28.738 -0.083 0.000 1.312 156 Q HN 0.517 nan 8.270 nan 0.000 0.450 157 V N 0.660 120.527 119.914 -0.079 0.000 2.876 157 V HA 0.726 4.806 4.120 -0.066 0.000 0.312 157 V C -0.790 175.298 176.094 -0.012 0.000 1.085 157 V CA -0.835 61.429 62.300 -0.060 0.000 0.945 157 V CB 2.416 34.199 31.823 -0.066 0.000 1.017 157 V HN 0.516 nan 8.190 nan 0.000 0.428 158 V N 2.937 122.855 119.914 0.006 0.000 2.969 158 V HA 0.594 4.675 4.120 -0.066 0.000 0.304 158 V C -1.563 174.553 176.094 0.036 0.000 1.192 158 V CA -0.523 61.804 62.300 0.045 0.000 0.962 158 V CB 2.674 34.544 31.823 0.079 0.000 1.045 158 V HN 0.957 nan 8.190 nan 0.000 0.428 159 N N 5.801 124.538 118.700 0.062 0.000 2.421 159 N HA 0.756 5.456 4.740 -0.066 0.000 0.285 159 N C -1.140 174.400 175.510 0.050 0.000 1.027 159 N CA -0.195 52.873 53.050 0.030 0.000 0.918 159 N CB 1.899 40.419 38.487 0.054 0.000 1.152 159 N HN 0.610 nan 8.380 nan 0.000 0.485 160 L N 2.151 123.355 121.223 -0.031 0.000 2.409 160 L HA 0.613 4.913 4.340 -0.066 0.000 0.262 160 L C -2.458 174.351 176.870 -0.102 0.000 0.992 160 L CA -1.890 52.874 54.840 -0.125 0.000 0.817 160 L CB 3.162 45.236 42.059 0.025 0.000 1.350 160 L HN 0.273 nan 8.230 nan 0.000 0.411 161 P HA 0.342 nan 4.420 nan 0.000 0.286 161 P C -0.657 176.618 177.300 -0.042 0.000 1.261 161 P CA -0.428 62.607 63.100 -0.109 0.000 0.821 161 P CB 1.481 33.073 31.700 -0.179 0.000 1.013 162 I N 1.780 122.351 120.570 0.001 0.000 2.634 162 I HA 0.091 4.221 4.170 -0.066 0.000 0.284 162 I C 0.557 176.603 176.117 -0.119 0.000 1.124 162 I CA -0.156 61.099 61.300 -0.076 0.000 1.417 162 I CB 0.699 38.599 38.000 -0.167 0.000 1.396 162 I HN 0.035 nan 8.210 nan 0.000 0.571 163 V N 5.581 125.392 119.914 -0.172 0.000 2.630 163 V HA 0.191 4.271 4.120 -0.066 0.000 0.305 163 V C -0.097 175.874 176.094 -0.205 0.000 1.046 163 V CA -0.861 61.293 62.300 -0.244 0.000 0.934 163 V CB 1.787 33.314 31.823 -0.493 0.000 1.003 163 V HN 0.645 nan 8.190 nan 0.000 0.451 164 E N 1.852 121.948 120.200 -0.172 0.000 2.502 164 E HA 0.009 4.319 4.350 -0.066 0.000 0.261 164 E C 1.100 177.634 176.600 -0.110 0.000 0.974 164 E CA 0.278 56.606 56.400 -0.119 0.000 0.936 164 E CB 0.295 29.942 29.700 -0.089 0.000 0.926 164 E HN 0.521 nan 8.360 nan 0.000 0.459 165 R N 4.477 124.942 120.500 -0.057 0.000 2.091 165 R HA -0.121 4.179 4.340 -0.066 0.000 0.238 165 R C -0.891 175.413 176.300 0.007 0.000 1.136 165 R CA 1.487 57.583 56.100 -0.008 0.000 0.959 165 R CB -0.789 29.523 30.300 0.021 0.000 0.856 165 R HN 0.456 nan 8.270 nan 0.000 0.437 166 P HA -0.112 nan 4.420 nan 0.000 0.216 166 P C 1.252 178.559 177.300 0.012 0.000 1.153 166 P CA 1.022 64.130 63.100 0.013 0.000 0.848 166 P CB 0.034 31.737 31.700 0.005 0.000 0.787 167 V N -0.635 119.258 119.914 -0.034 0.000 2.427 167 V HA -0.255 3.826 4.120 -0.066 0.000 0.248 167 V C 2.561 178.620 176.094 -0.060 0.000 1.051 167 V CA 1.830 64.098 62.300 -0.054 0.000 1.048 167 V CB -1.463 30.281 31.823 -0.133 0.000 0.666 167 V HN 0.193 nan 8.190 nan 0.000 0.456 168 c N -0.218 118.316 118.600 -0.111 0.000 2.413 168 c HA -0.179 4.351 4.570 -0.066 0.000 0.276 168 c C 2.779 177.028 174.090 0.265 0.000 1.236 168 c CA 1.147 57.474 56.329 -0.004 0.000 1.735 168 c CB -0.917 41.577 42.510 -0.026 0.000 2.031 168 c HN 0.519 nan 8.230 nan 0.000 0.474 169 K N 0.610 121.122 120.400 0.187 0.000 2.057 169 K HA -0.120 4.161 4.320 -0.066 0.000 0.207 169 K C 1.296 177.992 176.600 0.159 0.000 1.049 169 K CA 1.480 57.876 56.287 0.182 0.000 0.931 169 K CB -0.180 32.390 32.500 0.116 0.000 0.714 169 K HN 0.396 nan 8.250 nan 0.000 0.440 170 D N -0.693 119.787 120.400 0.134 0.000 2.363 170 D HA -0.041 4.559 4.640 -0.066 0.000 0.226 170 D C 1.218 177.613 176.300 0.158 0.000 1.020 170 D CA 0.602 54.674 54.000 0.120 0.000 0.892 170 D CB 0.248 41.104 40.800 0.093 0.000 0.900 170 D HN 0.179 nan 8.370 nan 0.000 0.531 171 S N -1.780 114.056 115.700 0.227 0.000 2.556 171 S HA 0.109 4.539 4.470 -0.066 0.000 0.216 171 S C 0.834 175.581 174.600 0.245 0.000 0.970 171 S CA -0.218 58.145 58.200 0.272 0.000 0.912 171 S CB 0.663 64.132 63.200 0.448 0.000 0.790 171 S HN 0.052 nan 8.310 nan 0.000 0.504 172 T N 0.083 114.770 114.554 0.221 0.000 2.843 172 T HA 0.482 4.793 4.350 -0.066 0.000 0.302 172 T C -0.239 174.523 174.700 0.104 0.000 1.232 172 T CA -0.792 61.416 62.100 0.180 0.000 1.009 172 T CB 1.571 70.590 68.868 0.252 0.000 1.254 172 T HN 0.131 nan 8.240 nan 0.000 0.504 173 R N 0.954 121.486 120.500 0.054 0.000 2.290 173 R HA 0.313 4.613 4.340 -0.066 0.000 0.197 173 R C 0.600 176.878 176.300 -0.038 0.000 0.913 173 R CA -0.122 55.983 56.100 0.009 0.000 1.040 173 R CB 0.191 30.487 30.300 -0.006 0.000 0.992 173 R HN 0.455 nan 8.270 nan 0.000 0.500 174 I N 2.120 122.648 120.570 -0.071 0.000 2.634 174 I HA 0.029 4.159 4.170 -0.066 0.000 0.284 174 I C 0.793 176.844 176.117 -0.110 0.000 1.124 174 I CA -0.141 61.049 61.300 -0.183 0.000 1.417 174 I CB 0.543 38.287 38.000 -0.428 0.000 1.396 174 I HN 0.017 nan 8.210 nan 0.000 0.571 175 R N 5.916 126.340 120.500 -0.126 0.000 2.288 175 R HA 0.241 4.542 4.340 -0.066 0.000 0.330 175 R C -0.630 175.646 176.300 -0.040 0.000 1.069 175 R CA -0.556 55.505 56.100 -0.065 0.000 0.941 175 R CB 0.312 30.566 30.300 -0.077 0.000 0.998 175 R HN 0.352 nan 8.270 nan 0.000 0.452 176 I N 3.990 124.581 120.570 0.035 0.000 2.472 176 I HA 0.158 4.288 4.170 -0.066 0.000 0.290 176 I C 1.061 177.233 176.117 0.093 0.000 1.016 176 I CA -0.060 61.307 61.300 0.112 0.000 1.348 176 I CB 1.193 39.312 38.000 0.199 0.000 1.417 176 I HN 0.727 nan 8.210 nan 0.000 0.521 177 T N 0.024 114.647 114.554 0.115 0.000 2.910 177 T HA 0.382 4.692 4.350 -0.066 0.000 0.287 177 T C 0.480 175.244 174.700 0.107 0.000 1.050 177 T CA -0.630 61.518 62.100 0.079 0.000 1.011 177 T CB 1.654 70.549 68.868 0.044 0.000 1.195 177 T HN 0.405 nan 8.240 nan 0.000 0.540 178 D N 0.402 120.841 120.400 0.064 0.000 2.350 178 D HA 0.011 4.612 4.640 -0.066 0.000 0.216 178 D C 0.946 177.278 176.300 0.052 0.000 0.968 178 D CA 0.553 54.585 54.000 0.053 0.000 0.894 178 D CB -0.113 40.685 40.800 -0.003 0.000 0.909 178 D HN 0.450 nan 8.370 nan 0.000 0.520 179 N N -0.029 118.716 118.700 0.075 0.000 2.314 179 N HA 0.103 4.803 4.740 -0.066 0.000 0.200 179 N C 0.088 175.735 175.510 0.229 0.000 1.135 179 N CA 0.210 53.321 53.050 0.102 0.000 0.835 179 N CB 0.535 39.041 38.487 0.031 0.000 0.989 179 N HN 0.284 nan 8.380 nan 0.000 0.478 180 M N 0.042 119.807 119.600 0.276 0.000 2.593 180 M HA 0.502 4.942 4.480 -0.066 0.000 0.290 180 M C -1.245 175.260 176.300 0.341 0.000 1.244 180 M CA -1.099 54.367 55.300 0.277 0.000 0.857 180 M CB 2.567 35.363 32.600 0.327 0.000 1.738 180 M HN -0.069 nan 8.290 nan 0.000 0.461 181 F N -0.080 119.948 119.950 0.129 0.000 2.613 181 F HA 0.891 5.378 4.527 -0.067 0.000 0.310 181 F C -1.003 174.671 175.800 -0.209 0.000 1.085 181 F CA -1.428 56.545 58.000 -0.045 0.000 0.945 181 F CB 0.860 39.764 39.000 -0.159 0.000 1.298 181 F HN 0.894 nan 8.300 nan 0.000 0.455 182 c N 2.001 120.446 118.600 -0.258 0.000 2.562 182 c HA 1.030 5.560 4.570 -0.066 0.000 0.332 182 c C -0.456 173.490 174.090 -0.240 0.000 1.201 182 c CA 0.005 55.953 56.329 -0.635 0.000 1.803 182 c CB 0.702 42.410 42.510 -1.336 0.000 2.328 182 c HN 1.577 nan 8.230 nan 0.000 0.500 183 A N 1.550 124.293 122.820 -0.129 0.000 2.520 183 A HA 0.717 4.997 4.320 -0.066 0.000 0.298 183 A C -1.509 176.160 177.584 0.141 0.000 1.051 183 A CA -0.450 51.583 52.037 -0.007 0.000 0.690 183 A CB 0.614 19.608 19.000 -0.009 0.000 1.281 183 A HN 0.894 nan 8.150 nan 0.000 0.402 184 Y N 1.580 122.001 120.300 0.201 0.000 2.336 184 Y HA 0.204 4.714 4.550 -0.067 0.000 0.331 184 Y C 1.665 177.687 175.900 0.203 0.000 1.211 184 Y CA 0.137 58.337 58.100 0.166 0.000 1.346 184 Y CB 1.005 39.520 38.460 0.093 0.000 1.271 184 Y HN 0.686 nan 8.280 nan 0.000 0.538 185 K N 1.628 122.252 120.400 0.374 0.000 2.418 185 K HA -0.012 4.268 4.320 -0.066 0.000 0.195 185 K C 0.115 176.817 176.600 0.170 0.000 1.035 185 K CA 0.225 56.685 56.287 0.288 0.000 1.003 185 K CB -0.090 32.554 32.500 0.239 0.000 0.793 185 K HN 0.680 nan 8.250 nan 0.000 0.494 186 K N 1.094 121.282 120.400 -0.353 0.000 2.734 186 K HA -0.248 4.032 4.320 -0.066 0.000 0.553 186 K C -0.011 176.325 176.600 -0.441 0.000 2.461 186 K CA 1.170 57.117 56.287 -0.567 0.000 1.892 186 K CB -0.003 31.801 32.500 -1.161 0.000 1.781 186 K HN 0.215 nan 8.250 nan 0.000 0.604 187 R N -0.364 120.011 120.500 -0.208 0.000 3.018 187 R HA 0.792 5.092 4.340 -0.066 0.000 0.243 187 R C -0.345 176.069 176.300 0.190 0.000 1.315 187 R CA -0.720 55.409 56.100 0.048 0.000 1.039 187 R CB 2.180 32.493 30.300 0.021 0.000 1.315 187 R HN 0.838 nan 8.270 nan 0.000 0.492 188 G N 0.720 109.631 108.800 0.184 0.000 2.379 188 G HA2 0.260 4.181 3.960 -0.066 0.000 0.609 188 G HA3 0.260 4.181 3.960 -0.066 0.000 0.609 188 G C -2.000 172.999 174.900 0.164 0.000 1.484 188 G CA -0.619 44.587 45.100 0.176 0.000 0.921 188 G HN 0.573 nan 8.290 nan 0.000 0.658 189 D N -0.926 119.553 120.400 0.133 0.000 2.807 189 D HA 0.710 5.310 4.640 -0.066 0.000 0.279 189 D C 0.194 176.566 176.300 0.119 0.000 1.247 189 D CA 0.660 54.738 54.000 0.129 0.000 0.749 189 D CB 1.381 42.233 40.800 0.087 0.000 1.264 189 D HN 1.280 nan 8.370 nan 0.000 0.421 190 A N 0.057 122.951 122.820 0.124 0.000 2.257 190 A HA 0.740 5.021 4.320 -0.066 0.000 0.289 190 A C -0.056 177.572 177.584 0.073 0.000 1.095 190 A CA -0.193 51.906 52.037 0.103 0.000 0.836 190 A CB 0.827 19.888 19.000 0.100 0.000 1.111 190 A HN 0.639 nan 8.150 nan 0.000 0.497 191 c N -0.789 117.856 118.600 0.076 0.000 3.340 191 c HA 0.621 5.151 4.570 -0.066 0.000 0.333 191 c C -0.250 173.892 174.090 0.087 0.000 1.464 191 c CA -0.410 55.963 56.329 0.073 0.000 1.337 191 c CB 1.305 43.856 42.510 0.068 0.000 1.740 191 c HN 1.092 nan 8.230 nan 0.000 0.450 192 E N 0.447 120.699 120.200 0.086 0.000 2.694 192 E HA 0.376 4.686 4.350 -0.066 0.000 0.250 192 E C 0.900 177.566 176.600 0.109 0.000 0.963 192 E CA 1.956 58.415 56.400 0.097 0.000 0.949 192 E CB -0.259 29.489 29.700 0.080 0.000 0.911 192 E HN 1.492 nan 8.360 nan 0.000 0.500 193 G N 4.454 113.332 108.800 0.129 0.000 2.218 193 G HA2 -0.225 3.696 3.960 -0.066 0.000 0.216 193 G HA3 -0.225 3.696 3.960 -0.066 0.000 0.216 193 G C 0.718 175.719 174.900 0.168 0.000 0.994 193 G CA 0.204 45.391 45.100 0.144 0.000 0.637 193 G HN 0.592 nan 8.290 nan 0.000 0.505 194 D N 0.941 121.431 120.400 0.149 0.000 2.346 194 D HA 0.213 4.814 4.640 -0.066 0.000 0.206 194 D C 1.407 177.796 176.300 0.148 0.000 1.001 194 D CA 0.646 54.732 54.000 0.143 0.000 0.871 194 D CB 0.165 41.035 40.800 0.117 0.000 0.943 194 D HN 0.336 nan 8.370 nan 0.000 0.518 195 S N -0.548 115.246 115.700 0.157 0.000 2.561 195 S HA 0.265 4.695 4.470 -0.066 0.000 0.294 195 S C 1.561 176.221 174.600 0.100 0.000 1.294 195 S CA 0.934 59.233 58.200 0.166 0.000 1.055 195 S CB 0.823 64.177 63.200 0.257 0.000 0.819 195 S HN 0.477 nan 8.310 nan 0.000 0.503 196 G N 1.951 110.804 108.800 0.088 0.000 2.234 196 G HA2 -0.204 3.717 3.960 -0.066 0.000 0.260 196 G HA3 -0.204 3.717 3.960 -0.066 0.000 0.260 196 G C 0.435 175.424 174.900 0.148 0.000 0.987 196 G CA 0.053 45.200 45.100 0.078 0.000 0.625 196 G HN 1.136 nan 8.290 nan 0.000 0.532 197 G N 0.642 109.544 108.800 0.170 0.000 2.599 197 G HA2 0.598 4.518 3.960 -0.066 0.000 0.264 197 G HA3 0.598 4.518 3.960 -0.066 0.000 0.264 197 G C -2.132 172.909 174.900 0.235 0.000 1.200 197 G CA -0.296 44.919 45.100 0.190 0.000 0.896 197 G HN 0.347 nan 8.290 nan 0.000 0.536 198 P HA 0.306 nan 4.420 nan 0.000 0.292 198 P C -1.435 176.045 177.300 0.299 0.000 1.283 198 P CA -0.604 62.654 63.100 0.263 0.000 0.835 198 P CB 1.619 33.454 31.700 0.224 0.000 1.017 199 F N 5.086 125.137 119.950 0.167 0.000 2.361 199 F HA 0.394 4.882 4.527 -0.066 0.000 0.364 199 F C -0.534 175.333 175.800 0.113 0.000 1.117 199 F CA -0.648 57.407 58.000 0.092 0.000 1.071 199 F CB 0.624 39.579 39.000 -0.074 0.000 1.188 199 F HN 0.156 nan 8.300 nan 0.000 0.464 200 V N 4.370 124.237 119.914 -0.078 0.000 2.919 200 V HA 0.722 4.802 4.120 -0.066 0.000 0.316 200 V C -0.647 175.481 176.094 0.056 0.000 1.077 200 V CA -0.986 61.367 62.300 0.088 0.000 0.977 200 V CB 2.082 34.014 31.823 0.182 0.000 1.039 200 V HN 0.815 nan 8.190 nan 0.000 0.441 201 M N 2.316 122.027 119.600 0.184 0.000 2.446 201 M HA 0.527 4.967 4.480 -0.066 0.000 0.294 201 M C -0.944 175.303 176.300 -0.088 0.000 1.158 201 M CA -0.548 54.784 55.300 0.052 0.000 0.899 201 M CB 2.782 35.398 32.600 0.028 0.000 1.687 201 M HN 0.801 nan 8.290 nan 0.000 0.455 202 K N 1.335 121.428 120.400 -0.511 0.000 2.263 202 K HA 0.379 4.659 4.320 -0.066 0.000 0.272 202 K C 0.226 176.595 176.600 -0.385 0.000 1.033 202 K CA -0.159 55.617 56.287 -0.852 0.000 0.884 202 K CB 1.517 33.075 32.500 -1.570 0.000 1.107 202 K HN 0.750 nan 8.250 nan 0.000 0.460 203 S N 3.846 119.443 115.700 -0.172 0.000 2.159 203 S HA -0.179 4.252 4.470 -0.066 0.000 0.163 203 S C 0.900 175.420 174.600 -0.134 0.000 1.394 203 S CA 1.331 59.479 58.200 -0.088 0.000 2.434 203 S CB -0.422 62.814 63.200 0.060 0.000 0.341 203 S HN 1.041 nan 8.310 nan 0.000 0.348 204 N N 0.994 119.690 118.700 -0.007 0.000 2.178 204 N HA -0.373 4.327 4.740 -0.066 0.000 0.229 204 N C -0.347 175.156 175.510 -0.011 0.000 1.390 204 N CA 1.148 54.203 53.050 0.009 0.000 0.820 204 N CB -1.582 36.935 38.487 0.050 0.000 1.303 204 N HN 0.669 nan 8.380 nan 0.000 0.628 205 N N -0.911 117.758 118.700 -0.050 0.000 2.747 205 N HA -0.159 4.541 4.740 -0.066 0.000 0.249 205 N C -0.836 174.599 175.510 -0.126 0.000 1.107 205 N CA 1.162 54.146 53.050 -0.109 0.000 0.707 205 N CB -0.835 37.610 38.487 -0.070 0.000 1.054 205 N HN 0.630 nan 8.380 nan 0.000 0.555 206 R N -0.816 119.617 120.500 -0.111 0.000 2.604 206 R HA 0.384 4.685 4.340 -0.066 0.000 0.287 206 R C -0.355 175.782 176.300 -0.271 0.000 0.970 206 R CA -0.517 55.489 56.100 -0.157 0.000 0.946 206 R CB 0.849 31.007 30.300 -0.236 0.000 1.127 206 R HN 0.047 nan 8.270 nan 0.000 0.473 207 W N 1.941 123.093 121.300 -0.246 0.000 2.316 207 W HA 0.283 4.907 4.660 -0.060 0.000 0.311 207 W C -0.518 175.678 176.519 -0.538 0.000 1.217 207 W CA 0.059 57.241 57.345 -0.272 0.000 1.199 207 W CB 0.579 29.867 29.460 -0.286 0.000 1.202 207 W HN 0.395 nan 8.180 nan 0.000 0.528 208 Y N 1.285 121.577 120.300 -0.014 0.000 2.409 208 Y HA 0.223 4.734 4.550 -0.065 0.000 0.343 208 Y C 0.105 175.986 175.900 -0.032 0.000 0.973 208 Y CA -1.332 56.733 58.100 -0.058 0.000 1.064 208 Y CB 1.892 40.331 38.460 -0.036 0.000 1.207 208 Y HN 0.299 nan 8.280 nan 0.000 0.452 209 Q N 3.439 123.299 119.800 0.099 0.000 2.349 209 Q HA 0.220 4.521 4.340 -0.066 0.000 0.254 209 Q C -0.026 176.108 176.000 0.224 0.000 0.980 209 Q CA -0.356 55.521 55.803 0.123 0.000 0.924 209 Q CB 0.632 29.406 28.738 0.059 0.000 1.209 209 Q HN 0.761 nan 8.270 nan 0.000 0.445 210 M N 1.912 121.683 119.600 0.284 0.000 2.534 210 M HA 0.296 4.737 4.480 -0.066 0.000 0.263 210 M C 0.702 177.211 176.300 0.348 0.000 1.152 210 M CA 0.505 55.954 55.300 0.249 0.000 1.145 210 M CB 0.280 32.979 32.600 0.165 0.000 1.333 210 M HN 0.572 nan 8.290 nan 0.000 0.477 211 G N 0.312 109.383 108.800 0.451 0.000 2.695 211 G HA2 0.738 4.658 3.960 -0.066 0.000 0.290 211 G HA3 0.738 4.658 3.960 -0.066 0.000 0.290 211 G C -1.523 173.593 174.900 0.360 0.000 1.410 211 G CA -0.575 44.761 45.100 0.393 0.000 0.844 211 G HN 0.120 nan 8.290 nan 0.000 0.478 212 I N 0.590 121.343 120.570 0.306 0.000 2.466 212 I HA 0.256 4.386 4.170 -0.066 0.000 0.289 212 I C -0.032 176.240 176.117 0.258 0.000 1.026 212 I CA -1.051 60.419 61.300 0.282 0.000 1.078 212 I CB 2.383 40.505 38.000 0.204 0.000 1.249 212 I HN 0.151 nan 8.210 nan 0.000 0.429 213 V N 5.132 125.197 119.914 0.252 0.000 2.509 213 V HA -0.048 4.032 4.120 -0.066 0.000 0.297 213 V C 0.882 176.985 176.094 0.016 0.000 1.014 213 V CA 0.791 63.081 62.300 -0.016 0.000 1.127 213 V CB 0.738 32.611 31.823 0.084 0.000 0.925 213 V HN 0.974 nan 8.190 nan 0.000 0.480 214 S N 5.166 120.795 115.700 -0.119 0.000 2.942 214 S HA 0.336 4.766 4.470 -0.066 0.000 0.220 214 S C -0.001 174.723 174.600 0.207 0.000 0.945 214 S CA -0.009 58.286 58.200 0.158 0.000 0.851 214 S CB 0.495 63.802 63.200 0.178 0.000 0.820 214 S HN 0.869 nan 8.310 nan 0.000 0.624 215 W N -0.177 121.070 121.300 -0.089 0.000 3.025 215 W HA 0.667 5.287 4.660 -0.067 0.000 0.343 215 W C -0.626 175.889 176.519 -0.007 0.000 1.246 215 W CA -0.723 56.569 57.345 -0.089 0.000 1.178 215 W CB 0.424 29.805 29.460 -0.132 0.000 1.463 215 W HN 0.512 nan 8.180 nan 0.000 0.578 216 G N 0.484 109.466 108.800 0.303 0.000 2.616 216 G HA2 0.455 4.376 3.960 -0.066 0.000 0.294 216 G HA3 0.455 4.376 3.960 -0.066 0.000 0.294 216 G C -1.961 173.098 174.900 0.265 0.000 1.489 216 G CA -0.824 44.401 45.100 0.209 0.000 0.836 216 G HN 0.475 nan 8.290 nan 0.000 0.527 220 c N 0.642 119.266 118.600 0.040 0.000 3.114 220 c HA 0.815 5.346 4.570 -0.066 0.000 0.215 220 c C 0.308 174.415 174.090 0.029 0.000 1.759 220 c CA -0.565 55.787 56.329 0.039 0.000 1.455 220 c CB -1.608 40.929 42.510 0.046 0.000 2.528 220 c HN 0.599 nan 8.230 nan 0.000 0.511 221 R N 0.209 120.696 120.500 -0.022 0.000 3.329 221 R HA 0.115 4.416 4.340 -0.066 0.000 0.251 221 R C -2.171 174.084 176.300 -0.074 0.000 1.023 221 R CA -0.661 55.420 56.100 -0.030 0.000 1.009 221 R CB 0.800 31.090 30.300 -0.017 0.000 1.250 221 R HN 0.196 nan 8.270 nan 0.000 0.518 222 D N 0.458 120.827 120.400 -0.053 0.000 2.458 222 D HA 0.269 4.869 4.640 -0.066 0.000 0.243 222 D C 1.317 177.561 176.300 -0.095 0.000 1.146 222 D CA 2.178 56.139 54.000 -0.066 0.000 0.877 222 D CB 0.885 41.671 40.800 -0.023 0.000 1.176 222 D HN 0.737 nan 8.370 nan 0.000 0.461 223 G N 1.760 110.461 108.800 -0.163 0.000 2.159 223 G HA2 -0.245 3.675 3.960 -0.066 0.000 0.256 223 G HA3 -0.245 3.675 3.960 -0.066 0.000 0.256 223 G C 0.278 175.029 174.900 -0.249 0.000 0.977 223 G CA 0.133 45.150 45.100 -0.137 0.000 0.652 223 G HN 0.405 nan 8.290 nan 0.000 0.531 224 K N -0.616 119.531 120.400 -0.422 0.000 2.267 224 K HA 0.774 5.054 4.320 -0.066 0.000 0.246 224 K C -0.887 175.297 176.600 -0.693 0.000 0.954 224 K CA -0.680 55.416 56.287 -0.318 0.000 0.824 224 K CB 1.732 34.184 32.500 -0.080 0.000 1.167 224 K HN 0.195 nan 8.250 nan 0.000 0.431 225 Y N -1.429 118.885 120.300 0.022 0.000 2.553 225 Y HA 0.442 4.952 4.550 -0.066 0.000 0.347 225 Y C 0.784 176.559 175.900 -0.208 0.000 1.019 225 Y CA -1.119 56.909 58.100 -0.119 0.000 1.032 225 Y CB 1.969 40.266 38.460 -0.271 0.000 1.284 225 Y HN 0.692 nan 8.280 nan 0.000 0.466 226 G N 1.056 109.814 108.800 -0.070 0.000 2.415 226 G HA2 0.470 4.390 3.960 -0.066 0.000 0.269 226 G HA3 0.470 4.390 3.960 -0.066 0.000 0.269 226 G C -1.485 173.049 174.900 -0.609 0.000 1.209 226 G CA -0.140 44.813 45.100 -0.244 0.000 0.835 226 G HN 0.334 nan 8.290 nan 0.000 0.534 227 F N 0.302 119.707 119.950 -0.909 0.000 2.480 227 F HA 0.567 5.054 4.527 -0.067 0.000 0.329 227 F C -0.465 174.681 175.800 -1.089 0.000 1.091 227 F CA -0.404 56.994 58.000 -1.004 0.000 0.972 227 F CB 2.158 40.139 39.000 -1.699 0.000 1.150 227 F HN 0.333 nan 8.300 nan 0.000 0.467 228 Y N -0.072 119.857 120.300 -0.619 0.000 2.499 228 Y HA 0.416 4.926 4.550 -0.067 0.000 0.347 228 Y C 0.110 175.739 175.900 -0.453 0.000 0.987 228 Y CA -1.369 56.357 58.100 -0.622 0.000 1.044 228 Y CB 1.761 39.506 38.460 -1.192 0.000 1.245 228 Y HN 0.397 nan 8.280 nan 0.000 0.461 229 T N 2.477 117.027 114.554 -0.008 0.000 2.870 229 T HA -0.023 4.288 4.350 -0.066 0.000 0.300 229 T C -0.248 174.575 174.700 0.204 0.000 0.989 229 T CA -0.121 62.049 62.100 0.117 0.000 1.139 229 T CB -0.146 68.812 68.868 0.151 0.000 0.920 229 T HN 0.452 nan 8.240 nan 0.000 0.537 230 H N 4.438 123.628 119.070 0.200 0.000 3.067 230 H HA 0.171 4.687 4.556 -0.066 0.000 0.265 230 H C 1.011 176.486 175.328 0.245 0.000 1.234 230 H CA -0.575 55.672 56.048 0.332 0.000 1.452 230 H CB -0.096 29.845 29.762 0.298 0.000 1.527 230 H HN 0.389 nan 8.280 nan 0.000 0.486 231 V N 5.869 126.034 119.914 0.419 0.000 2.287 231 V HA -0.293 3.788 4.120 -0.066 0.000 0.248 231 V C 2.216 178.519 176.094 0.348 0.000 1.053 231 V CA 1.937 64.440 62.300 0.338 0.000 1.027 231 V CB -0.886 31.115 31.823 0.297 0.000 0.646 231 V HN 0.612 nan 8.190 nan 0.000 0.447 232 F N 1.031 121.187 119.950 0.342 0.000 2.216 232 F HA -0.129 4.358 4.527 -0.067 0.000 0.300 232 F C 2.497 178.407 175.800 0.183 0.000 1.085 232 F CA 1.574 59.721 58.000 0.245 0.000 1.326 232 F CB -0.316 38.817 39.000 0.222 0.000 1.027 232 F HN -0.061 nan 8.300 nan 0.000 0.497 233 R N 0.021 120.512 120.500 -0.016 0.000 2.237 233 R HA -0.004 4.296 4.340 -0.066 0.000 0.219 233 R C 1.264 177.461 176.300 -0.171 0.000 1.080 233 R CA 0.956 56.895 56.100 -0.269 0.000 0.995 233 R CB -0.246 29.867 30.300 -0.312 0.000 0.875 233 R HN 0.365 nan 8.270 nan 0.000 0.462 234 L N -0.326 120.876 121.223 -0.035 0.000 2.910 234 L HA 0.156 4.456 4.340 -0.066 0.000 0.252 234 L C 1.842 178.801 176.870 0.149 0.000 1.195 234 L CA -0.095 54.800 54.840 0.092 0.000 1.003 234 L CB 0.272 42.424 42.059 0.155 0.000 1.328 234 L HN -0.100 nan 8.230 nan 0.000 0.540 235 K N 0.894 121.270 120.400 -0.041 0.000 2.148 235 K HA -0.117 4.164 4.320 -0.066 0.000 0.204 235 K C 1.743 178.331 176.600 -0.020 0.000 1.050 235 K CA 1.104 57.373 56.287 -0.030 0.000 0.942 235 K CB 0.242 32.657 32.500 -0.142 0.000 0.724 235 K HN 0.271 nan 8.250 nan 0.000 0.446 236 K N -0.672 119.703 120.400 -0.041 0.000 2.147 236 K HA -0.191 4.090 4.320 -0.066 0.000 0.205 236 K C 1.779 178.407 176.600 0.047 0.000 1.049 236 K CA 1.416 57.696 56.287 -0.010 0.000 0.936 236 K CB -0.190 32.302 32.500 -0.013 0.000 0.722 236 K HN 0.259 nan 8.250 nan 0.000 0.446 237 W N 1.704 122.987 121.300 -0.028 0.000 2.388 237 W HA -0.087 4.532 4.660 -0.067 0.000 0.294 237 W C 1.467 177.954 176.519 -0.053 0.000 1.212 237 W CA 0.998 58.330 57.345 -0.021 0.000 1.271 237 W CB -0.177 29.318 29.460 0.059 0.000 1.126 237 W HN -0.101 nan 8.180 nan 0.000 0.535 238 I N 0.514 121.039 120.570 -0.074 0.000 2.099 238 I HA -0.380 3.751 4.170 -0.066 0.000 0.239 238 I C 2.585 178.425 176.117 -0.461 0.000 1.066 238 I CA 1.934 63.027 61.300 -0.346 0.000 1.324 238 I CB -0.794 37.168 38.000 -0.064 0.000 1.037 238 I HN 0.012 nan 8.210 nan 0.000 0.401 239 Q N 1.165 120.801 119.800 -0.275 0.000 2.112 239 Q HA -0.277 4.023 4.340 -0.066 0.000 0.206 239 Q C 2.106 177.926 176.000 -0.300 0.000 0.987 239 Q CA 1.918 57.568 55.803 -0.254 0.000 0.858 239 Q CB -0.287 28.369 28.738 -0.137 0.000 0.905 239 Q HN 0.311 nan 8.270 nan 0.000 0.420 240 K N -0.971 119.251 120.400 -0.297 0.000 2.057 240 K HA -0.117 4.163 4.320 -0.066 0.000 0.207 240 K C 1.820 178.201 176.600 -0.367 0.000 1.049 240 K CA 1.444 57.565 56.287 -0.277 0.000 0.931 240 K CB -0.038 32.341 32.500 -0.202 0.000 0.714 240 K HN 0.143 nan 8.250 nan 0.000 0.440 241 V N 1.450 121.023 119.914 -0.568 0.000 2.307 241 V HA -0.230 3.851 4.120 -0.066 0.000 0.245 241 V C 2.278 178.076 176.094 -0.492 0.000 1.045 241 V CA 1.652 63.617 62.300 -0.558 0.000 1.024 241 V CB -0.260 30.963 31.823 -1.000 0.000 0.651 241 V HN 0.316 nan 8.190 nan 0.000 0.449 242 I N -0.037 120.110 120.570 -0.705 0.000 2.315 242 I HA -0.187 3.943 4.170 -0.066 0.000 0.248 242 I C 2.180 178.120 176.117 -0.295 0.000 1.117 242 I CA 1.378 62.242 61.300 -0.726 0.000 1.404 242 I CB -0.370 37.103 38.000 -0.878 0.000 1.071 242 I HN 0.301 nan 8.210 nan 0.000 0.419 243 D N 0.142 120.378 120.400 -0.272 0.000 2.144 243 D HA -0.217 4.383 4.640 -0.066 0.000 0.200 243 D C 2.063 178.251 176.300 -0.187 0.000 0.978 243 D CA 1.071 54.964 54.000 -0.179 0.000 0.833 243 D CB -0.106 40.594 40.800 -0.166 0.000 0.961 243 D HN 0.416 nan 8.370 nan 0.000 0.470 244 Q N -1.287 118.340 119.800 -0.287 0.000 2.212 244 Q HA -0.021 4.280 4.340 -0.066 0.000 0.199 244 Q C -0.012 175.642 176.000 -0.576 0.000 0.950 244 Q CA 0.549 56.062 55.803 -0.483 0.000 0.863 244 Q CB 0.284 28.584 28.738 -0.731 0.000 0.944 244 Q HN 0.086 nan 8.270 nan 0.000 0.465 245 F N 0.000 119.925 119.950 -0.042 0.000 2.286 245 F HA 0.000 4.488 4.527 -0.066 0.000 0.279 245 F CA 0.000 58.058 58.000 0.097 0.000 1.383 245 F CB 0.000 39.070 39.000 0.116 0.000 1.145 245 F HN 0.000 nan 8.300 nan 0.000 0.574