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 1ils_1_C DATA FIRST_RESID 1 DATA SEQUENCE AEcSVDSQGN DQMQFNTNAI TVDKScKQFT VNLSHPGNLP KNVMGHNWVL DATA SEQUENCE STAADMQGVV TDGMASGLDK DYLKPDDSRV IAHTKLIGSG EKDSVTFDVS DATA SEQUENCE KLKEGEQYMF FCTFPGHSAL MKGTLTLK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.543 177.584 -0.068 0.000 1.274 1 A CA 0.000 51.982 52.037 -0.091 0.000 0.836 1 A CB 0.000 18.964 19.000 -0.060 0.000 0.831 2 E N -1.887 118.295 120.200 -0.030 0.000 4.609 2 E HA -0.334 nan 4.350 nan 0.000 0.178 2 E C -0.602 176.034 176.600 0.061 0.000 1.274 2 E CA 1.908 58.315 56.400 0.011 0.000 2.344 2 E CB -1.042 28.656 29.700 -0.004 0.000 1.833 2 E HN 0.711 9.056 8.360 -0.026 0.000 0.404 3 c N 1.839 120.443 118.600 0.007 0.000 2.469 3 c HA 0.396 nan 4.570 nan 0.000 0.298 3 c C -1.863 171.991 174.090 -0.393 0.000 1.436 3 c CA -1.411 54.961 56.329 0.071 0.000 1.783 3 c CB -1.072 41.463 42.510 0.041 0.000 2.726 3 c HN -0.243 7.908 8.230 -0.049 0.050 0.541 4 S N -1.495 113.908 115.700 -0.496 0.000 2.570 4 S HA 0.554 nan 4.470 nan 0.000 0.270 4 S C -2.275 172.011 174.600 -0.522 0.000 1.149 4 S CA -1.131 56.609 58.200 -0.766 0.000 0.837 4 S CB 2.416 65.345 63.200 -0.452 0.000 1.124 4 S HN -0.690 7.427 8.310 -0.208 0.069 0.465 5 V N -0.176 119.418 119.914 -0.532 0.000 2.969 5 V HA 0.401 nan 4.120 nan 0.000 0.304 5 V C -2.702 173.204 176.094 -0.313 0.000 1.192 5 V CA -1.168 60.956 62.300 -0.293 0.000 0.962 5 V CB 4.557 36.288 31.823 -0.154 0.000 1.045 5 V HN 0.264 8.042 8.190 -0.688 0.000 0.428 6 D N 8.234 128.511 120.400 -0.205 0.000 2.193 6 D HA 0.795 nan 4.640 nan 0.000 0.244 6 D C -1.712 174.498 176.300 -0.150 0.000 1.064 6 D CA -0.228 53.667 54.000 -0.175 0.000 0.845 6 D CB 1.871 42.603 40.800 -0.112 0.000 1.148 6 D HN 0.126 8.404 8.370 -0.152 0.000 0.464 7 S N 3.015 118.619 115.700 -0.159 0.000 2.542 7 S HA 0.583 nan 4.470 nan 0.000 0.293 7 S C -2.117 172.494 174.600 0.018 0.000 1.089 7 S CA -1.494 56.635 58.200 -0.119 0.000 0.961 7 S CB 2.344 65.365 63.200 -0.299 0.000 1.062 7 S HN 0.614 8.834 8.310 -0.149 0.000 0.483 8 Q N 4.029 123.906 119.800 0.128 0.000 2.331 8 Q HA 0.591 nan 4.340 nan 0.000 0.272 8 Q C -1.369 174.770 176.000 0.230 0.000 1.062 8 Q CA -0.716 55.185 55.803 0.163 0.000 0.806 8 Q CB 5.213 34.021 28.738 0.116 0.000 1.312 8 Q HN 0.010 8.610 8.270 0.161 -0.234 0.431 9 G N 2.092 110.971 108.800 0.131 0.000 2.422 9 G HA2 0.559 nan 3.960 nan 0.000 0.317 9 G HA3 0.559 nan 3.960 nan 0.000 0.317 9 G C -2.405 172.413 174.900 -0.137 0.000 1.210 9 G CA -1.206 43.765 45.100 -0.215 0.000 0.930 9 G HN 0.706 9.093 8.290 0.161 0.000 0.468 10 N N 3.650 122.291 118.700 -0.098 0.000 2.671 10 N HA 0.194 nan 4.740 nan 0.000 0.303 10 N C 0.927 176.537 175.510 0.167 0.000 1.277 10 N CA -2.106 51.005 53.050 0.102 0.000 0.933 10 N CB 1.914 40.440 38.487 0.065 0.000 1.190 10 N HN -0.283 7.963 8.380 -0.225 0.000 0.600 11 D N -2.399 118.116 120.400 0.191 0.000 2.363 11 D HA -0.050 nan 4.640 nan 0.000 0.226 11 D C 0.162 176.477 176.300 0.025 0.000 1.020 11 D CA 2.380 56.458 54.000 0.130 0.000 0.892 11 D CB -1.181 39.675 40.800 0.093 0.000 0.900 11 D HN 0.291 8.767 8.370 0.177 0.000 0.531 12 Q N -2.329 117.468 119.800 -0.006 0.000 2.356 12 Q HA 0.012 nan 4.340 nan 0.000 0.205 12 Q C 0.197 176.129 176.000 -0.114 0.000 0.901 12 Q CA -0.646 55.130 55.803 -0.046 0.000 0.938 12 Q CB 0.895 29.615 28.738 -0.031 0.000 1.081 12 Q HN -0.459 8.003 8.270 0.006 -0.188 0.517 13 M N -3.376 116.117 119.600 -0.179 0.000 2.790 13 M HA -0.496 nan 4.480 nan 0.000 0.218 13 M C -1.839 174.249 176.300 -0.353 0.000 0.488 13 M CA 1.272 56.362 55.300 -0.350 0.000 0.710 13 M CB -1.080 31.301 32.600 -0.365 0.000 2.629 13 M HN -0.507 7.631 8.290 -0.121 0.080 0.650 14 Q N -3.392 116.221 119.800 -0.312 0.000 2.484 14 Q HA 0.373 nan 4.340 nan 0.000 0.285 14 Q C -1.872 173.988 176.000 -0.233 0.000 1.097 14 Q CA -2.266 53.394 55.803 -0.238 0.000 0.802 14 Q CB 4.504 33.192 28.738 -0.084 0.000 1.444 14 Q HN -0.628 7.725 8.270 -0.270 -0.246 0.429 15 F N -0.422 119.505 119.950 -0.039 0.000 2.403 15 F HA 0.331 nan 4.527 nan 0.000 0.326 15 F C 0.365 176.201 175.800 0.059 0.000 1.081 15 F CA -1.282 56.739 58.000 0.035 0.000 1.041 15 F CB 1.219 40.331 39.000 0.186 0.000 1.234 15 F HN 0.305 8.665 8.300 0.100 0.000 0.503 16 N N -1.209 117.671 118.700 0.299 0.000 2.446 16 N HA -0.142 nan 4.740 nan 0.000 0.179 16 N C -0.557 175.056 175.510 0.172 0.000 1.054 16 N CA 0.889 54.043 53.050 0.173 0.000 0.905 16 N CB 0.376 38.932 38.487 0.115 0.000 0.973 16 N HN 0.428 9.009 8.380 0.334 0.000 0.448 17 T N -1.027 113.668 114.554 0.234 0.000 2.883 17 T HA 0.211 nan 4.350 nan 0.000 0.296 17 T C -2.039 172.888 174.700 0.378 0.000 1.117 17 T CA -0.489 61.755 62.100 0.240 0.000 1.006 17 T CB 1.506 70.483 68.868 0.183 0.000 1.191 17 T HN -0.499 7.884 8.240 0.298 0.036 0.508 18 N N -0.250 118.639 118.700 0.315 0.000 2.184 18 N HA 0.170 nan 4.740 nan 0.000 0.234 18 N C -2.172 173.464 175.510 0.210 0.000 1.282 18 N CA 0.019 53.201 53.050 0.221 0.000 0.877 18 N CB 2.046 40.586 38.487 0.088 0.000 1.184 18 N HN 0.170 8.695 8.380 0.242 0.000 0.510 19 A N -0.702 122.322 122.820 0.341 0.000 2.465 19 A HA 0.629 nan 4.320 nan 0.000 0.292 19 A C -2.648 175.116 177.584 0.300 0.000 1.041 19 A CA 0.240 52.456 52.037 0.299 0.000 0.718 19 A CB 2.533 21.630 19.000 0.161 0.000 1.266 19 A HN -0.433 7.929 8.150 0.354 0.000 0.403 20 I N 2.257 123.020 120.570 0.322 0.000 2.498 20 I HA 0.360 nan 4.170 nan 0.000 0.290 20 I C -1.647 174.537 176.117 0.112 0.000 1.032 20 I CA -1.295 60.115 61.300 0.184 0.000 1.073 20 I CB 4.195 42.283 38.000 0.146 0.000 1.251 20 I HN 0.317 8.768 8.210 0.402 0.000 0.426 21 T N 3.635 118.210 114.554 0.034 0.000 2.856 21 T HA 0.570 nan 4.350 nan 0.000 0.283 21 T C -0.874 173.726 174.700 -0.167 0.000 1.008 21 T CA -2.288 59.798 62.100 -0.023 0.000 0.997 21 T CB 1.491 70.365 68.868 0.011 0.000 0.992 21 T HN -0.261 8.005 8.240 0.044 0.000 0.454 22 V N 3.643 123.404 119.914 -0.254 0.000 2.398 22 V HA 0.248 nan 4.120 nan 0.000 0.286 22 V C -1.190 174.782 176.094 -0.204 0.000 1.026 22 V CA -1.148 60.870 62.300 -0.470 0.000 0.868 22 V CB 2.147 33.578 31.823 -0.654 0.000 0.982 22 V HN 0.784 8.786 8.190 -0.148 0.099 0.443 23 D N 5.789 126.110 120.400 -0.132 0.000 2.425 23 D HA -0.048 nan 4.640 nan 0.000 0.247 23 D C 0.959 177.228 176.300 -0.052 0.000 1.147 23 D CA 0.770 54.736 54.000 -0.056 0.000 0.879 23 D CB 0.994 41.785 40.800 -0.016 0.000 1.179 23 D HN 0.409 8.705 8.370 -0.124 0.000 0.456 24 K N 6.281 126.662 120.400 -0.031 0.000 2.218 24 K HA -0.377 nan 4.320 nan 0.000 0.205 24 K C 1.097 177.687 176.600 -0.016 0.000 1.046 24 K CA 3.133 59.408 56.287 -0.020 0.000 0.933 24 K CB -0.013 32.484 32.500 -0.005 0.000 0.728 24 K HN 0.141 8.273 8.250 -0.024 0.104 0.454 25 S N -2.678 113.015 115.700 -0.012 0.000 2.515 25 S HA -0.074 nan 4.470 nan 0.000 0.231 25 S C 0.472 175.066 174.600 -0.010 0.000 0.987 25 S CA 1.053 59.248 58.200 -0.008 0.000 0.936 25 S CB 0.222 63.419 63.200 -0.005 0.000 0.766 25 S HN -0.586 7.996 8.310 -0.011 -0.279 0.528 26 c N 3.258 121.851 118.600 -0.012 0.000 2.637 26 c HA -0.027 nan 4.570 nan 0.000 0.418 26 c C 0.880 174.957 174.090 -0.023 0.000 1.319 26 c CA 1.940 58.264 56.329 -0.008 0.000 1.949 26 c CB 0.437 42.962 42.510 0.024 0.000 2.639 26 c HN -0.159 7.898 8.230 -0.019 0.162 0.594 27 K N 1.896 122.279 120.400 -0.028 0.000 2.098 27 K HA -0.084 nan 4.320 nan 0.000 0.203 27 K C -0.297 176.272 176.600 -0.052 0.000 1.051 27 K CA 2.032 58.301 56.287 -0.031 0.000 0.957 27 K CB 0.301 32.785 32.500 -0.027 0.000 0.738 27 K HN 0.472 8.706 8.250 -0.028 0.000 0.447 28 Q N -3.968 115.786 119.800 -0.076 0.000 2.416 28 Q HA 0.631 nan 4.340 nan 0.000 0.279 28 Q C -1.426 174.474 176.000 -0.167 0.000 1.101 28 Q CA -1.908 53.810 55.803 -0.143 0.000 0.830 28 Q CB 3.299 31.958 28.738 -0.133 0.000 1.402 28 Q HN -0.658 7.574 8.270 -0.064 0.000 0.445 29 F N 0.578 120.156 119.950 -0.621 0.000 2.556 29 F HA 0.496 nan 4.527 nan 0.000 0.314 29 F C -2.217 173.193 175.800 -0.651 0.000 1.106 29 F CA -0.860 56.741 58.000 -0.665 0.000 0.911 29 F CB 4.423 42.899 39.000 -0.872 0.000 1.190 29 F HN 0.495 8.449 8.300 -0.578 0.000 0.448 30 T N 8.023 121.959 114.554 -1.031 0.000 2.823 30 T HA 0.601 nan 4.350 nan 0.000 0.279 30 T C -1.905 172.255 174.700 -0.899 0.000 0.998 30 T CA -0.681 60.982 62.100 -0.729 0.000 0.994 30 T CB 1.871 70.443 68.868 -0.494 0.000 0.960 30 T HN 0.588 7.911 8.240 -1.347 0.109 0.448 31 V N 5.116 124.635 119.914 -0.658 0.000 2.409 31 V HA 0.436 nan 4.120 nan 0.000 0.291 31 V C -1.444 174.344 176.094 -0.509 0.000 1.020 31 V CA -1.262 60.586 62.300 -0.753 0.000 0.848 31 V CB 1.520 32.580 31.823 -1.271 0.000 0.990 31 V HN 0.845 8.748 8.190 -0.479 0.000 0.430 32 N N 7.085 125.544 118.700 -0.402 0.000 2.425 32 N HA 0.712 nan 4.740 nan 0.000 0.268 32 N C -2.486 172.901 175.510 -0.205 0.000 0.991 32 N CA -0.467 52.434 53.050 -0.249 0.000 0.931 32 N CB 2.267 40.638 38.487 -0.193 0.000 1.130 32 N HN 0.540 8.664 8.380 -0.426 0.000 0.493 33 L N 5.588 126.737 121.223 -0.124 0.000 2.313 33 L HA 0.704 nan 4.340 nan 0.000 0.283 33 L C -2.430 174.469 176.870 0.048 0.000 1.013 33 L CA -1.745 53.080 54.840 -0.025 0.000 0.816 33 L CB 2.662 44.755 42.059 0.058 0.000 1.236 33 L HN 0.705 8.873 8.230 -0.104 0.000 0.419 34 S N 6.072 121.822 115.700 0.084 0.000 2.638 34 S HA 0.705 nan 4.470 nan 0.000 0.302 34 S C -1.825 172.902 174.600 0.212 0.000 1.096 34 S CA -1.432 56.840 58.200 0.121 0.000 0.953 34 S CB 2.841 66.087 63.200 0.077 0.000 1.107 34 S HN 0.639 8.999 8.310 0.082 0.000 0.503 35 H N 1.492 120.630 119.070 0.113 0.000 2.675 35 H HA 0.578 nan 4.556 nan 0.000 0.258 35 H C -2.406 172.974 175.328 0.088 0.000 1.271 35 H CA -3.294 52.841 56.048 0.144 0.000 1.462 35 H CB 1.242 31.085 29.762 0.136 0.000 1.467 35 H HN -0.054 8.368 8.280 0.236 0.000 0.501 36 P HA -0.029 nan 4.420 nan 0.000 0.267 36 P C -0.861 176.564 177.300 0.207 0.000 1.200 36 P CA 0.654 63.861 63.100 0.179 0.000 0.772 36 P CB 0.605 32.384 31.700 0.131 0.000 0.855 37 G N 0.481 109.320 108.800 0.066 0.000 2.331 37 G HA2 -0.196 nan 3.960 nan 0.000 0.402 37 G HA3 -0.196 nan 3.960 nan 0.000 0.402 37 G C -1.809 173.050 174.900 -0.069 0.000 1.275 37 G CA -0.612 44.501 45.100 0.021 0.000 1.003 37 G HN -0.383 7.929 8.290 0.038 0.000 0.500 38 N N -1.175 117.480 118.700 -0.075 0.000 2.211 38 N HA 0.145 nan 4.740 nan 0.000 0.216 38 N C -0.068 175.384 175.510 -0.097 0.000 1.240 38 N CA -0.309 52.696 53.050 -0.075 0.000 0.895 38 N CB 2.555 41.022 38.487 -0.034 0.000 1.102 38 N HN -0.089 8.738 8.380 -0.050 -0.476 0.498 39 L N 2.718 123.875 121.223 -0.111 0.000 2.395 39 L HA 0.368 nan 4.340 nan 0.000 0.269 39 L C -1.579 175.217 176.870 -0.123 0.000 1.133 39 L CA -2.159 52.629 54.840 -0.086 0.000 0.812 39 L CB -0.374 41.660 42.059 -0.041 0.000 1.125 39 L HN -0.669 7.831 8.230 -0.121 -0.343 0.452 40 P HA 0.074 nan 4.420 nan 0.000 0.274 40 P C 0.009 177.304 177.300 -0.009 0.000 1.246 40 P CA -0.960 62.118 63.100 -0.037 0.000 0.795 40 P CB 0.947 32.646 31.700 -0.000 0.000 1.006 41 K N 0.950 121.369 120.400 0.031 0.000 2.103 41 K HA -0.465 nan 4.320 nan 0.000 0.207 41 K C 1.667 178.401 176.600 0.224 0.000 1.048 41 K CA 4.216 60.562 56.287 0.100 0.000 0.930 41 K CB -0.212 32.362 32.500 0.124 0.000 0.716 41 K HN 0.689 8.953 8.250 0.024 0.000 0.444 42 N N -5.124 113.702 118.700 0.209 0.000 2.453 42 N HA -0.159 nan 4.740 nan 0.000 0.183 42 N C 0.894 176.622 175.510 0.363 0.000 1.041 42 N CA 2.362 55.583 53.050 0.286 0.000 0.900 42 N CB -0.844 37.738 38.487 0.159 0.000 0.961 42 N HN 0.009 8.442 8.380 0.132 0.026 0.443 43 V N -2.802 117.239 119.914 0.211 0.000 3.484 43 V HA 0.165 nan 4.120 nan 0.000 0.252 43 V C -0.515 175.515 176.094 -0.106 0.000 1.282 43 V CA 1.111 63.510 62.300 0.166 0.000 1.104 43 V CB 1.447 33.319 31.823 0.081 0.000 0.868 43 V HN -0.678 7.546 8.190 0.117 0.036 0.457 44 M N -0.631 118.805 119.600 -0.274 0.000 4.590 44 M HA 0.247 nan 4.480 nan 0.000 0.545 44 M C -2.189 173.800 176.300 -0.517 0.000 2.120 44 M CA -1.366 53.651 55.300 -0.472 0.000 0.513 44 M CB 1.298 33.799 32.600 -0.165 0.000 1.450 44 M HN 0.218 8.437 8.290 -0.118 0.000 0.599 45 G N -0.248 108.193 108.800 -0.598 0.000 2.503 45 G HA2 0.142 nan 3.960 nan 0.000 0.257 45 G HA3 0.142 nan 3.960 nan 0.000 0.257 45 G C -1.187 173.505 174.900 -0.347 0.000 1.214 45 G CA -0.214 44.741 45.100 -0.241 0.000 0.839 45 G HN -0.240 7.624 8.290 -0.710 0.000 0.559 46 H N -0.453 118.685 119.070 0.113 0.000 2.851 46 H HA 0.486 nan 4.556 nan 0.000 0.372 46 H C -1.743 173.723 175.328 0.230 0.000 1.158 46 H CA -1.367 54.756 56.048 0.125 0.000 1.159 46 H CB 3.876 33.628 29.762 -0.018 0.000 1.757 46 H HN 0.229 8.562 8.280 0.088 0.000 0.546 47 N N -1.151 117.807 118.700 0.430 0.000 2.455 47 N HA 0.432 nan 4.740 nan 0.000 0.278 47 N C -1.905 173.901 175.510 0.494 0.000 1.291 47 N CA -1.524 51.764 53.050 0.398 0.000 0.780 47 N CB 3.264 41.951 38.487 0.334 0.000 1.520 47 N HN -0.241 8.406 8.380 0.446 0.000 0.486 48 W N 1.572 122.999 121.300 0.211 0.000 2.318 48 W HA 0.169 nan 4.660 nan 0.000 0.315 48 W C -1.967 174.557 176.519 0.008 0.000 1.033 48 W CA -0.454 56.964 57.345 0.120 0.000 1.275 48 W CB 1.029 30.478 29.460 -0.019 0.000 1.250 48 W HN 0.320 8.789 8.180 0.481 0.000 0.421 49 V N 8.897 128.581 119.914 -0.383 0.000 2.555 49 V HA 0.703 nan 4.120 nan 0.000 0.302 49 V C -2.243 173.194 176.094 -1.094 0.000 1.038 49 V CA -1.786 60.174 62.300 -0.567 0.000 0.887 49 V CB 2.125 33.579 31.823 -0.616 0.000 0.991 49 V HN 0.750 8.621 8.190 -0.532 0.000 0.434 50 L N 6.957 127.740 121.223 -0.733 0.000 2.329 50 L HA 0.918 nan 4.340 nan 0.000 0.279 50 L C -2.366 174.382 176.870 -0.203 0.000 1.014 50 L CA -1.677 52.815 54.840 -0.581 0.000 0.814 50 L CB 3.430 45.162 42.059 -0.545 0.000 1.257 50 L HN 0.720 8.698 8.230 -0.420 0.000 0.424 51 S N 4.090 119.829 115.700 0.064 0.000 2.790 51 S HA 0.395 nan 4.470 nan 0.000 0.292 51 S C -1.604 173.168 174.600 0.286 0.000 1.197 51 S CA -1.266 57.055 58.200 0.201 0.000 0.851 51 S CB 2.636 66.017 63.200 0.302 0.000 1.217 51 S HN 0.172 8.555 8.310 0.122 0.000 0.526 52 T N -4.927 109.742 114.554 0.192 0.000 2.816 52 T HA 0.289 nan 4.350 nan 0.000 0.282 52 T C 1.047 175.753 174.700 0.010 0.000 0.993 52 T CA -1.701 60.416 62.100 0.030 0.000 0.994 52 T CB 1.413 70.247 68.868 -0.058 0.000 1.025 52 T HN 0.180 8.511 8.240 0.152 0.000 0.529 53 A N 1.098 123.874 122.820 -0.072 0.000 1.978 53 A HA -0.320 nan 4.320 nan 0.000 0.220 53 A C 0.961 178.499 177.584 -0.076 0.000 1.170 53 A CA 3.015 55.012 52.037 -0.066 0.000 0.636 53 A CB -0.610 18.338 19.000 -0.087 0.000 0.810 53 A HN 0.284 8.338 8.150 -0.160 0.000 0.448 54 A N -4.669 118.109 122.820 -0.070 0.000 2.072 54 A HA -0.023 nan 4.320 nan 0.000 0.216 54 A C 1.071 178.623 177.584 -0.053 0.000 1.156 54 A CA 1.790 53.789 52.037 -0.063 0.000 0.701 54 A CB -0.466 18.501 19.000 -0.055 0.000 0.816 54 A HN 0.125 8.212 8.150 -0.080 0.015 0.458 55 D N -1.268 119.114 120.400 -0.030 0.000 2.305 55 D HA 0.089 nan 4.640 nan 0.000 0.206 55 D C 1.481 177.755 176.300 -0.043 0.000 0.974 55 D CA 1.571 55.564 54.000 -0.012 0.000 0.871 55 D CB 0.534 41.358 40.800 0.039 0.000 0.947 55 D HN -0.692 7.531 8.370 -0.018 0.137 0.516 56 M N 0.892 120.426 119.600 -0.110 0.000 2.113 56 M HA -0.606 nan 4.480 nan 0.000 0.255 56 M C 1.108 177.152 176.300 -0.427 0.000 1.073 56 M CA 4.432 59.488 55.300 -0.407 0.000 1.091 56 M CB -0.061 32.219 32.600 -0.534 0.000 1.309 56 M HN -0.597 7.649 8.290 -0.073 0.000 0.407 57 Q N -1.892 117.750 119.800 -0.263 0.000 2.096 57 Q HA -0.303 nan 4.340 nan 0.000 0.204 57 Q C 2.301 178.223 176.000 -0.130 0.000 0.982 57 Q CA 3.420 59.105 55.803 -0.197 0.000 0.850 57 Q CB -0.928 27.729 28.738 -0.135 0.000 0.901 57 Q HN 0.443 8.586 8.270 -0.211 0.000 0.422 58 G N -1.048 107.700 108.800 -0.086 0.000 2.418 58 G HA2 -0.326 nan 3.960 nan 0.000 0.217 58 G HA3 -0.326 nan 3.960 nan 0.000 0.217 58 G C 1.282 176.170 174.900 -0.020 0.000 1.158 58 G CA 1.981 47.056 45.100 -0.042 0.000 0.771 58 G HN -0.537 7.625 8.290 -0.087 0.076 0.545 59 V N 2.950 122.862 119.914 -0.002 0.000 2.358 59 V HA -0.361 nan 4.120 nan 0.000 0.246 59 V C 2.227 178.373 176.094 0.086 0.000 1.047 59 V CA 4.026 66.376 62.300 0.085 0.000 1.035 59 V CB -0.590 31.381 31.823 0.247 0.000 0.658 59 V HN -0.212 7.961 8.190 -0.027 0.000 0.452 60 V N -0.760 119.146 119.914 -0.013 0.000 2.261 60 V HA -0.509 nan 4.120 nan 0.000 0.246 60 V C 1.785 177.873 176.094 -0.009 0.000 1.047 60 V CA 5.373 67.665 62.300 -0.013 0.000 1.015 60 V CB -0.853 30.865 31.823 -0.175 0.000 0.642 60 V HN 0.503 8.603 8.190 -0.150 0.000 0.446 61 T N 1.600 116.134 114.554 -0.034 0.000 2.821 61 T HA -0.278 nan 4.350 nan 0.000 0.267 61 T C 1.844 176.546 174.700 0.003 0.000 1.046 61 T CA 5.054 67.141 62.100 -0.021 0.000 1.139 61 T CB -0.670 68.178 68.868 -0.033 0.000 0.871 61 T HN 0.194 8.399 8.240 -0.058 0.000 0.454 62 D N 0.947 121.355 120.400 0.012 0.000 2.277 62 D HA 0.017 nan 4.640 nan 0.000 0.208 62 D C 2.266 178.590 176.300 0.039 0.000 0.962 62 D CA 2.484 56.496 54.000 0.019 0.000 0.865 62 D CB -0.619 40.189 40.800 0.014 0.000 0.939 62 D HN 0.209 8.584 8.370 0.009 0.000 0.510 63 G N -0.080 108.760 108.800 0.066 0.000 2.394 63 G HA2 -0.241 nan 3.960 nan 0.000 0.215 63 G HA3 -0.241 nan 3.960 nan 0.000 0.215 63 G C 0.688 175.702 174.900 0.190 0.000 1.165 63 G CA 1.610 46.778 45.100 0.113 0.000 0.784 63 G HN 0.138 8.345 8.290 0.062 0.120 0.535 64 M N 2.036 121.711 119.600 0.125 0.000 2.065 64 M HA -0.398 nan 4.480 nan 0.000 0.259 64 M C 2.278 178.670 176.300 0.153 0.000 1.069 64 M CA 3.461 58.830 55.300 0.115 0.000 1.110 64 M CB 0.047 32.641 32.600 -0.010 0.000 1.328 64 M HN -0.034 8.298 8.290 0.069 0.000 0.405 65 A N -1.483 121.378 122.820 0.067 0.000 1.940 65 A HA -0.259 nan 4.320 nan 0.000 0.219 65 A C 1.799 179.393 177.584 0.016 0.000 1.176 65 A CA 2.762 54.821 52.037 0.036 0.000 0.631 65 A CB -0.646 18.361 19.000 0.013 0.000 0.814 65 A HN -0.251 7.925 8.150 0.044 0.000 0.446 66 S N -2.971 112.734 115.700 0.008 0.000 2.419 66 S HA -0.150 nan 4.470 nan 0.000 0.233 66 S C 0.885 175.388 174.600 -0.161 0.000 1.016 66 S CA 1.004 59.170 58.200 -0.056 0.000 0.974 66 S CB 0.456 63.626 63.200 -0.049 0.000 0.786 66 S HN -0.523 7.722 8.310 0.038 0.088 0.492 67 G N -1.884 106.749 108.800 -0.278 0.000 2.707 67 G HA2 -0.286 nan 3.960 nan 0.000 0.686 67 G HA3 -0.286 nan 3.960 nan 0.000 0.686 67 G C -0.258 173.965 174.900 -1.129 0.000 1.315 67 G CA -0.655 44.064 45.100 -0.635 0.000 0.832 67 G HN -0.681 7.533 8.290 -0.096 0.019 0.573 68 L N 1.026 121.567 121.223 -1.136 0.000 2.187 68 L HA -0.201 nan 4.340 nan 0.000 0.213 68 L C 1.060 177.711 176.870 -0.365 0.000 1.100 68 L CA 2.475 56.834 54.840 -0.800 0.000 0.765 68 L CB 0.043 41.913 42.059 -0.316 0.000 0.904 68 L HN 0.603 8.356 8.230 -0.795 0.000 0.437 69 D N -2.197 118.036 120.400 -0.278 0.000 2.269 69 D HA -0.152 nan 4.640 nan 0.000 0.208 69 D C 0.638 176.862 176.300 -0.127 0.000 0.963 69 D CA 2.076 55.987 54.000 -0.148 0.000 0.864 69 D CB -0.051 40.681 40.800 -0.113 0.000 0.936 69 D HN 0.332 8.489 8.370 -0.308 0.028 0.505 70 K N -2.479 117.813 120.400 -0.180 0.000 2.437 70 K HA 0.237 nan 4.320 nan 0.000 0.205 70 K C -1.089 175.460 176.600 -0.085 0.000 1.026 70 K CA -1.689 54.532 56.287 -0.110 0.000 1.153 70 K CB -0.689 31.747 32.500 -0.106 0.000 0.863 70 K HN -0.516 7.428 8.250 -0.280 0.138 0.502 71 D N -1.620 118.722 120.400 -0.097 0.000 2.751 71 D HA -0.395 nan 4.640 nan 0.000 0.233 71 D C -0.735 175.635 176.300 0.118 0.000 1.149 71 D CA 1.375 55.394 54.000 0.031 0.000 0.682 71 D CB -2.152 38.715 40.800 0.113 0.000 1.068 71 D HN -0.395 7.704 8.370 -0.140 0.187 0.429 72 Y N -8.301 111.989 120.300 -0.017 0.000 3.225 72 Y HA -0.552 nan 4.550 nan 0.000 0.211 72 Y C -1.488 174.402 175.900 -0.016 0.000 1.223 72 Y CA 1.489 59.565 58.100 -0.039 0.000 1.284 72 Y CB -2.584 35.836 38.460 -0.066 0.000 1.367 72 Y HN -0.133 7.856 8.280 -0.456 0.017 0.566 73 L N -2.092 119.156 121.223 0.041 0.000 2.401 73 L HA 0.279 nan 4.340 nan 0.000 0.266 73 L C -1.747 175.102 176.870 -0.035 0.000 0.991 73 L CA -2.056 52.778 54.840 -0.009 0.000 0.818 73 L CB 3.929 45.911 42.059 -0.128 0.000 1.321 73 L HN -0.472 7.619 8.230 -0.017 0.129 0.413 74 K N 3.357 123.744 120.400 -0.021 0.000 2.379 74 K HA 0.139 nan 4.320 nan 0.000 0.284 74 K C -2.084 174.494 176.600 -0.038 0.000 1.044 74 K CA -2.230 54.044 56.287 -0.021 0.000 0.974 74 K CB 0.914 33.411 32.500 -0.005 0.000 0.962 74 K HN 0.295 8.541 8.250 -0.006 0.000 0.474 75 P HA -0.097 nan 4.420 nan 0.000 0.263 75 P C -1.003 176.291 177.300 -0.009 0.000 1.195 75 P CA 0.812 63.900 63.100 -0.022 0.000 0.762 75 P CB 0.041 31.734 31.700 -0.011 0.000 0.799 76 D N 0.301 120.700 120.400 -0.001 0.000 2.697 76 D HA -0.382 nan 4.640 nan 0.000 0.238 76 D C -1.093 175.213 176.300 0.010 0.000 1.152 76 D CA 1.215 55.224 54.000 0.015 0.000 0.666 76 D CB -0.600 40.212 40.800 0.020 0.000 1.037 76 D HN 0.158 8.525 8.370 -0.006 0.000 0.423 77 D N -0.945 119.454 120.400 -0.001 0.000 2.338 77 D HA 0.068 nan 4.640 nan 0.000 0.255 77 D C 1.023 177.337 176.300 0.024 0.000 1.237 77 D CA -0.184 53.821 54.000 0.008 0.000 0.883 77 D CB 0.646 41.446 40.800 -0.000 0.000 1.087 77 D HN -0.482 7.876 8.370 -0.021 0.000 0.485 78 S N 5.538 121.255 115.700 0.028 0.000 2.607 78 S HA 0.009 nan 4.470 nan 0.000 0.224 78 S C 1.154 175.780 174.600 0.043 0.000 0.969 78 S CA 1.494 59.716 58.200 0.036 0.000 0.927 78 S CB 0.042 63.261 63.200 0.033 0.000 0.772 78 S HN 0.345 8.670 8.310 0.024 0.000 0.533 79 R N 0.086 120.614 120.500 0.046 0.000 2.193 79 R HA -0.012 nan 4.340 nan 0.000 0.213 79 R C -0.586 175.756 176.300 0.070 0.000 1.055 79 R CA 0.949 57.085 56.100 0.061 0.000 0.995 79 R CB 0.573 30.911 30.300 0.063 0.000 0.893 79 R HN -0.582 7.886 8.270 0.040 -0.175 0.459 80 V N 0.657 120.603 119.914 0.053 0.000 2.405 80 V HA -0.072 nan 4.120 nan 0.000 0.264 80 V C -0.145 175.966 176.094 0.029 0.000 1.048 80 V CA 0.859 63.181 62.300 0.037 0.000 0.966 80 V CB -0.881 30.953 31.823 0.018 0.000 1.015 80 V HN -0.600 7.451 8.190 0.045 0.165 0.477 81 I N 7.652 128.211 120.570 -0.017 0.000 2.233 81 I HA -0.155 nan 4.170 nan 0.000 0.243 81 I C -0.695 175.366 176.117 -0.094 0.000 1.093 81 I CA 2.502 63.761 61.300 -0.068 0.000 1.380 81 I CB 0.862 38.763 38.000 -0.165 0.000 1.067 81 I HN 0.101 8.295 8.210 -0.027 0.000 0.413 82 A N -5.503 117.245 122.820 -0.120 0.000 2.604 82 A HA 0.391 nan 4.320 nan 0.000 0.295 82 A C -3.094 174.563 177.584 0.121 0.000 1.067 82 A CA -0.353 51.663 52.037 -0.035 0.000 0.683 82 A CB 2.342 21.179 19.000 -0.272 0.000 1.281 82 A HN -0.839 7.227 8.150 -0.140 0.000 0.407 83 H N -2.134 116.993 119.070 0.096 0.000 3.064 83 H HA 0.750 nan 4.556 nan 0.000 0.352 83 H C -1.489 173.942 175.328 0.171 0.000 1.260 83 H CA -1.267 54.862 56.048 0.135 0.000 1.160 83 H CB 3.320 33.115 29.762 0.055 0.000 1.879 83 H HN -0.153 8.118 8.280 -0.016 0.000 0.544 84 T N -3.140 111.521 114.554 0.180 0.000 2.902 84 T HA 0.334 nan 4.350 nan 0.000 0.287 84 T C -0.697 174.111 174.700 0.180 0.000 1.048 84 T CA -1.667 60.477 62.100 0.074 0.000 0.941 84 T CB 1.938 70.894 68.868 0.146 0.000 1.432 84 T HN 0.137 8.586 8.240 0.348 0.000 0.586 85 K N -1.412 119.082 120.400 0.157 0.000 2.209 85 K HA 0.184 nan 4.320 nan 0.000 0.238 85 K C -1.063 175.674 176.600 0.228 0.000 1.028 85 K CA -1.273 55.137 56.287 0.205 0.000 0.935 85 K CB 1.452 34.034 32.500 0.135 0.000 1.162 85 K HN 0.181 8.764 8.250 0.117 -0.262 0.485 86 L N 0.737 122.093 121.223 0.222 0.000 2.278 86 L HA 0.245 nan 4.340 nan 0.000 0.287 86 L C -1.256 175.738 176.870 0.206 0.000 1.072 86 L CA -0.462 54.526 54.840 0.248 0.000 0.819 86 L CB 0.554 42.777 42.059 0.274 0.000 1.176 86 L HN -0.370 8.204 8.230 0.196 -0.227 0.435 87 I N 0.893 121.593 120.570 0.218 0.000 2.460 87 I HA 0.574 nan 4.170 nan 0.000 0.298 87 I C -0.880 175.374 176.117 0.228 0.000 0.989 87 I CA -2.395 59.023 61.300 0.197 0.000 1.173 87 I CB 2.181 40.303 38.000 0.203 0.000 1.338 87 I HN 0.789 9.055 8.210 0.250 0.094 0.456 88 G N 1.418 110.305 108.800 0.145 0.000 2.532 88 G HA2 0.477 nan 3.960 nan 0.000 0.291 88 G HA3 0.477 nan 3.960 nan 0.000 0.291 88 G C -0.985 173.824 174.900 -0.153 0.000 1.349 88 G CA -1.912 43.217 45.100 0.049 0.000 1.038 88 G HN -0.426 8.374 8.290 0.108 -0.446 0.518 89 S N -0.286 115.109 115.700 -0.510 0.000 2.576 89 S HA -0.130 nan 4.470 nan 0.000 0.276 89 S C 1.371 175.854 174.600 -0.195 0.000 1.339 89 S CA 0.361 58.198 58.200 -0.604 0.000 1.039 89 S CB 0.151 63.033 63.200 -0.531 0.000 0.902 89 S HN -0.406 7.668 8.310 -0.393 0.000 0.516 90 G N 4.715 113.455 108.800 -0.100 0.000 2.184 90 G HA2 -0.377 nan 3.960 nan 0.000 0.264 90 G HA3 -0.377 nan 3.960 nan 0.000 0.264 90 G C -0.525 174.378 174.900 0.005 0.000 0.975 90 G CA 0.649 45.732 45.100 -0.028 0.000 0.642 90 G HN 0.643 8.878 8.290 -0.092 0.000 0.536 91 E N -0.332 119.882 120.200 0.025 0.000 2.254 91 E HA 0.320 nan 4.350 nan 0.000 0.261 91 E C -2.224 174.423 176.600 0.079 0.000 1.051 91 E CA -1.025 55.405 56.400 0.049 0.000 0.902 91 E CB 2.003 31.741 29.700 0.062 0.000 1.168 91 E HN -0.742 7.540 8.360 0.016 0.088 0.423 92 K N -0.140 120.299 120.400 0.065 0.000 2.551 92 K HA 0.458 nan 4.320 nan 0.000 0.269 92 K C -2.742 173.883 176.600 0.042 0.000 0.949 92 K CA -0.850 55.471 56.287 0.057 0.000 0.849 92 K CB 3.113 35.630 32.500 0.029 0.000 1.411 92 K HN -0.083 8.198 8.250 0.052 0.000 0.432 93 D N -0.050 120.368 120.400 0.030 0.000 2.609 93 D HA 0.283 nan 4.640 nan 0.000 0.239 93 D C -2.271 174.008 176.300 -0.035 0.000 1.229 93 D CA -0.654 53.352 54.000 0.011 0.000 0.808 93 D CB 4.058 44.884 40.800 0.044 0.000 1.448 93 D HN 0.165 8.553 8.370 0.030 0.000 0.433 94 S N 0.485 116.149 115.700 -0.060 0.000 2.536 94 S HA 0.771 nan 4.470 nan 0.000 0.287 94 S C -1.724 172.813 174.600 -0.106 0.000 1.101 94 S CA -0.914 57.217 58.200 -0.114 0.000 0.950 94 S CB 3.175 66.299 63.200 -0.127 0.000 1.056 94 S HN 0.037 8.319 8.310 -0.047 0.000 0.481 95 V N 3.311 123.144 119.914 -0.135 0.000 2.540 95 V HA 0.339 nan 4.120 nan 0.000 0.302 95 V C -1.961 174.102 176.094 -0.051 0.000 1.035 95 V CA -1.484 60.779 62.300 -0.060 0.000 0.873 95 V CB 3.450 35.278 31.823 0.008 0.000 0.992 95 V HN 0.563 8.627 8.190 -0.210 0.000 0.428 96 T N 9.931 124.472 114.554 -0.022 0.000 2.823 96 T HA 0.803 nan 4.350 nan 0.000 0.279 96 T C -1.276 173.468 174.700 0.075 0.000 0.998 96 T CA -0.503 61.551 62.100 -0.077 0.000 0.994 96 T CB 0.738 69.539 68.868 -0.111 0.000 0.960 96 T HN 0.152 8.388 8.240 -0.007 0.000 0.448 97 F N 2.409 122.356 119.950 -0.005 0.000 2.643 97 F HA 0.472 nan 4.527 nan 0.000 0.314 97 F C -2.032 173.793 175.800 0.041 0.000 1.096 97 F CA -2.177 55.841 58.000 0.029 0.000 0.953 97 F CB 2.758 41.797 39.000 0.064 0.000 1.345 97 F HN 0.852 8.839 8.300 -0.522 0.000 0.468 98 D N 1.318 121.831 120.400 0.190 0.000 2.417 98 D HA -0.007 nan 4.640 nan 0.000 0.250 98 D C 1.204 177.578 176.300 0.122 0.000 1.166 98 D CA 1.695 55.754 54.000 0.098 0.000 0.881 98 D CB 0.283 41.148 40.800 0.108 0.000 1.164 98 D HN 0.119 8.658 8.370 0.283 0.000 0.467 99 V N 5.663 125.583 119.914 0.010 0.000 2.970 99 V HA -0.259 nan 4.120 nan 0.000 0.260 99 V C 1.161 177.283 176.094 0.047 0.000 1.100 99 V CA 3.004 65.313 62.300 0.014 0.000 1.122 99 V CB -0.424 31.370 31.823 -0.048 0.000 0.721 99 V HN 0.349 8.521 8.190 -0.030 0.000 0.483 100 S N -0.704 115.026 115.700 0.049 0.000 2.469 100 S HA -0.312 nan 4.470 nan 0.000 0.238 100 S C 0.903 175.542 174.600 0.065 0.000 0.998 100 S CA 2.555 60.785 58.200 0.050 0.000 0.957 100 S CB -0.569 62.657 63.200 0.043 0.000 0.764 100 S HN 0.373 8.676 8.310 0.043 0.033 0.514 101 K N -0.563 119.890 120.400 0.087 0.000 2.459 101 K HA -0.092 nan 4.320 nan 0.000 0.193 101 K C -0.501 176.128 176.600 0.047 0.000 1.030 101 K CA 0.712 57.047 56.287 0.080 0.000 1.026 101 K CB 0.407 32.968 32.500 0.101 0.000 0.809 101 K HN -0.659 7.499 8.250 0.114 0.160 0.504 102 L N -1.391 119.845 121.223 0.022 0.000 2.334 102 L HA 0.209 nan 4.340 nan 0.000 0.272 102 L C -1.131 175.809 176.870 0.116 0.000 1.020 102 L CA -1.103 53.714 54.840 -0.038 0.000 0.812 102 L CB 1.363 43.318 42.059 -0.173 0.000 1.264 102 L HN -0.400 7.674 8.230 0.047 0.185 0.439 103 K N 0.935 121.489 120.400 0.257 0.000 2.427 103 K HA 0.361 nan 4.320 nan 0.000 0.252 103 K C -1.164 175.556 176.600 0.200 0.000 0.931 103 K CA -1.435 54.958 56.287 0.178 0.000 0.793 103 K CB 3.148 35.735 32.500 0.146 0.000 1.211 103 K HN 0.787 9.336 8.250 0.498 0.000 0.426 104 E N 5.845 126.118 120.200 0.121 0.000 2.415 104 E HA -0.278 nan 4.350 nan 0.000 0.263 104 E C 0.530 177.172 176.600 0.069 0.000 0.995 104 E CA 1.323 57.780 56.400 0.095 0.000 0.915 104 E CB -0.011 29.724 29.700 0.059 0.000 0.951 104 E HN 0.654 9.070 8.360 0.093 0.000 0.449 105 G N 5.661 114.492 108.800 0.052 0.000 2.131 105 G HA2 -0.430 nan 3.960 nan 0.000 0.223 105 G HA3 -0.430 nan 3.960 nan 0.000 0.223 105 G C -1.445 173.441 174.900 -0.024 0.000 0.990 105 G CA -0.252 44.857 45.100 0.014 0.000 0.671 105 G HN 0.711 9.041 8.290 0.066 0.000 0.521 106 E N -0.224 119.945 120.200 -0.052 0.000 2.248 106 E HA 0.188 nan 4.350 nan 0.000 0.267 106 E C -1.357 175.000 176.600 -0.406 0.000 0.877 106 E CA -1.448 54.806 56.400 -0.243 0.000 0.759 106 E CB 2.287 31.801 29.700 -0.309 0.000 1.182 106 E HN -0.485 7.891 8.360 0.028 0.000 0.418 107 Q N 3.288 122.855 119.800 -0.388 0.000 2.279 107 Q HA 0.207 nan 4.340 nan 0.000 0.256 107 Q C -0.369 175.326 176.000 -0.508 0.000 0.937 107 Q CA -0.167 55.458 55.803 -0.296 0.000 0.933 107 Q CB 1.167 29.814 28.738 -0.152 0.000 1.189 107 Q HN 0.361 8.440 8.270 -0.319 0.000 0.417 108 Y N 3.169 123.492 120.300 0.038 0.000 2.567 108 Y HA 0.674 nan 4.550 nan 0.000 0.333 108 Y C -0.538 175.394 175.900 0.054 0.000 1.106 108 Y CA -2.093 56.035 58.100 0.047 0.000 1.157 108 Y CB 3.079 41.572 38.460 0.054 0.000 1.277 108 Y HN 0.173 8.517 8.280 0.106 0.000 0.490 109 M N -1.012 118.722 119.600 0.225 0.000 2.326 109 M HA 0.568 nan 4.480 nan 0.000 0.292 109 M C -1.816 174.584 176.300 0.167 0.000 1.081 109 M CA -1.806 53.580 55.300 0.143 0.000 0.919 109 M CB 3.579 36.257 32.600 0.130 0.000 1.634 109 M HN 0.142 8.598 8.290 0.277 0.000 0.451 110 F N -0.916 118.974 119.950 -0.099 0.000 2.432 110 F HA 1.012 nan 4.527 nan 0.000 0.329 110 F C -2.098 173.646 175.800 -0.094 0.000 1.076 110 F CA -2.560 55.103 58.000 -0.561 0.000 1.018 110 F CB 1.495 39.881 39.000 -1.024 0.000 1.201 110 F HN 0.664 8.805 8.300 -0.265 0.000 0.489 111 F N -4.804 115.115 119.950 -0.052 0.000 2.807 111 F HA 0.642 nan 4.527 nan 0.000 0.316 111 F C -2.724 173.237 175.800 0.269 0.000 1.162 111 F CA -1.772 56.315 58.000 0.145 0.000 0.910 111 F CB 1.967 40.973 39.000 0.010 0.000 1.314 111 F HN 0.271 8.124 8.300 -0.744 0.000 0.454 112 C N 0.224 119.802 119.300 0.462 0.000 2.376 112 C HA 0.482 nan 4.460 nan 0.000 0.335 112 C C -0.889 174.318 174.990 0.362 0.000 1.229 112 C CA -1.572 57.660 59.018 0.356 0.000 1.867 112 C CB 2.497 30.384 27.740 0.245 0.000 2.319 112 C HN 0.159 8.653 8.230 0.439 0.000 0.515 113 T N 0.815 115.548 114.554 0.297 0.000 3.040 113 T HA 0.085 nan 4.350 nan 0.000 0.250 113 T C 0.504 175.201 174.700 -0.005 0.000 1.058 113 T CA -0.597 61.631 62.100 0.213 0.000 0.988 113 T CB 0.093 69.109 68.868 0.247 0.000 0.993 113 T HN 0.151 8.559 8.240 0.280 0.000 0.519 114 F N 5.930 125.741 119.950 -0.231 0.000 2.623 114 F HA -0.042 nan 4.527 nan 0.000 0.383 114 F C -2.015 173.353 175.800 -0.721 0.000 1.077 114 F CA -2.163 55.423 58.000 -0.688 0.000 1.268 114 F CB 0.625 39.168 39.000 -0.763 0.000 1.053 114 F HN -0.871 7.549 8.300 0.199 0.000 0.571 115 P HA -0.182 nan 4.420 nan 0.000 0.260 115 P C -0.750 176.520 177.300 -0.050 0.000 1.185 115 P CA 1.463 64.317 63.100 -0.411 0.000 0.763 115 P CB -0.295 31.088 31.700 -0.529 0.000 0.776 116 G N 3.761 112.573 108.800 0.021 0.000 2.299 116 G HA2 -0.436 nan 3.960 nan 0.000 0.237 116 G HA3 -0.436 nan 3.960 nan 0.000 0.237 116 G C 1.279 176.306 174.900 0.211 0.000 1.027 116 G CA 0.778 45.946 45.100 0.115 0.000 0.619 116 G HN 0.427 8.699 8.290 -0.030 0.000 0.513 117 H N 2.470 121.576 119.070 0.060 0.000 2.456 117 H HA -0.336 nan 4.556 nan 0.000 0.296 117 H C 1.574 176.891 175.328 -0.018 0.000 1.079 117 H CA 2.495 58.551 56.048 0.013 0.000 1.322 117 H CB -0.020 29.767 29.762 0.042 0.000 1.388 117 H HN -0.264 8.119 8.280 0.336 0.099 0.538 118 S N -1.978 113.799 115.700 0.130 0.000 2.481 118 S HA -0.284 nan 4.470 nan 0.000 0.231 118 S C 0.612 175.218 174.600 0.009 0.000 0.996 118 S CA 1.996 60.241 58.200 0.075 0.000 0.942 118 S CB -0.496 62.723 63.200 0.031 0.000 0.768 118 S HN 0.041 8.427 8.310 0.126 0.000 0.520 119 A N -0.774 122.047 122.820 0.001 0.000 1.978 119 A HA -0.185 nan 4.320 nan 0.000 0.220 119 A C 0.932 178.499 177.584 -0.029 0.000 1.170 119 A CA 2.361 54.386 52.037 -0.020 0.000 0.636 119 A CB 0.075 19.067 19.000 -0.014 0.000 0.810 119 A HN -0.519 7.614 8.150 0.023 0.031 0.448 120 L N -6.667 114.530 121.223 -0.043 0.000 2.685 120 L HA 0.086 nan 4.340 nan 0.000 0.235 120 L C 0.558 177.389 176.870 -0.065 0.000 1.070 120 L CA -0.010 54.794 54.840 -0.060 0.000 0.888 120 L CB 1.189 43.193 42.059 -0.091 0.000 1.203 120 L HN -0.719 7.472 8.230 -0.043 0.013 0.499 121 M N 1.119 120.654 119.600 -0.109 0.000 2.852 121 M HA 0.066 nan 4.480 nan 0.000 0.321 121 M C -2.088 174.316 176.300 0.173 0.000 1.337 121 M CA 0.124 55.309 55.300 -0.192 0.000 1.406 121 M CB -1.172 31.018 32.600 -0.684 0.000 1.152 121 M HN 0.060 8.298 8.290 -0.086 0.000 0.508 122 K N -1.445 119.076 120.400 0.201 0.000 2.587 122 K HA 0.623 nan 4.320 nan 0.000 0.276 122 K C -1.438 174.956 176.600 -0.344 0.000 0.956 122 K CA -1.322 54.963 56.287 -0.003 0.000 0.857 122 K CB 3.875 36.364 32.500 -0.018 0.000 1.431 122 K HN -0.484 7.869 8.250 0.172 0.000 0.420 123 G N -1.125 107.084 108.800 -0.984 0.000 2.623 123 G HA2 0.364 nan 3.960 nan 0.000 0.290 123 G HA3 0.364 nan 3.960 nan 0.000 0.290 123 G C -2.048 172.398 174.900 -0.757 0.000 1.437 123 G CA 0.284 44.781 45.100 -1.004 0.000 0.798 123 G HN 0.282 7.931 8.290 -1.067 0.000 0.488 124 T N -2.014 112.423 114.554 -0.196 0.000 2.907 124 T HA 0.720 nan 4.350 nan 0.000 0.284 124 T C -1.680 173.190 174.700 0.283 0.000 1.004 124 T CA -2.346 59.773 62.100 0.031 0.000 1.063 124 T CB 1.720 70.613 68.868 0.043 0.000 0.992 124 T HN 0.445 8.550 8.240 -0.081 0.087 0.483 125 L N 1.506 122.923 121.223 0.322 0.000 2.362 125 L HA 0.832 nan 4.340 nan 0.000 0.271 125 L C -2.473 174.573 176.870 0.293 0.000 1.002 125 L CA -0.952 54.094 54.840 0.344 0.000 0.818 125 L CB 3.244 45.538 42.059 0.392 0.000 1.298 125 L HN 0.193 8.472 8.230 0.268 0.112 0.420 126 T N 5.987 120.657 114.554 0.194 0.000 2.956 126 T HA 0.387 nan 4.350 nan 0.000 0.312 126 T C -2.151 172.599 174.700 0.083 0.000 1.151 126 T CA -0.419 61.796 62.100 0.191 0.000 1.024 126 T CB 3.009 71.959 68.868 0.137 0.000 1.140 126 T HN 0.065 8.389 8.240 0.140 0.000 0.473 127 L N 6.620 127.900 121.223 0.097 0.000 2.313 127 L HA 0.613 nan 4.340 nan 0.000 0.282 127 L C -1.688 175.199 176.870 0.029 0.000 1.092 127 L CA 0.485 55.337 54.840 0.019 0.000 0.831 127 L CB 0.326 42.411 42.059 0.044 0.000 1.159 127 L HN 0.423 8.772 8.230 0.198 0.000 0.442 128 K N 0.000 120.399 120.400 -0.001 0.000 2.780 128 K HA 0.000 nan 4.320 nan 0.000 0.191 128 K CA 0.000 56.292 56.287 0.008 0.000 0.838 128 K CB 0.000 32.508 32.500 0.013 0.000 1.064 128 K HN 0.000 8.232 8.250 -0.030 0.000 0.543