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 1xb8_1_A DATA FIRST_RESID 2 DATA SEQUENCE EcSVDIQGND QMQFNTNAIT VDKScKQFTV NLSHPGNLPK NVMGHNWVLS DATA SEQUENCE TAADMQGVVT cGMASGLDKD YLcPDDSRVI AHTKLIGSGE KDSVTFDVSK DATA SEQUENCE LKEGEQYMFF CTFPGHSALM KGTLTLK 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.620 176.600 0.033 0.000 1.382 2 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 2 E CB 0.000 nan 29.700 nan 0.000 0.812 3 c N 2.848 121.418 118.600 -0.049 0.000 2.422 3 c HA 0.775 5.347 4.570 0.003 0.000 0.301 3 c C 0.399 174.149 174.090 -0.566 0.000 1.444 3 c CA 0.151 56.449 56.329 -0.052 0.000 1.771 3 c CB -1.609 40.871 42.510 -0.049 0.000 2.834 3 c HN 0.855 nan 8.230 nan 0.000 0.545 4 S N -1.010 114.315 115.700 -0.625 0.000 2.587 4 S HA 0.759 5.231 4.470 0.003 0.000 0.269 4 S C -1.549 172.740 174.600 -0.518 0.000 1.154 4 S CA -0.608 57.030 58.200 -0.936 0.000 0.824 4 S CB 1.682 64.552 63.200 -0.550 0.000 1.118 4 S HN 0.225 nan 8.310 nan 0.000 0.462 5 V N 0.926 120.549 119.914 -0.485 0.000 2.932 5 V HA 0.602 4.724 4.120 0.003 0.000 0.307 5 V C -2.035 173.893 176.094 -0.276 0.000 1.147 5 V CA -0.554 61.605 62.300 -0.233 0.000 0.951 5 V CB 2.150 33.933 31.823 -0.066 0.000 1.031 5 V HN 1.048 nan 8.190 nan 0.000 0.426 6 D N 5.858 126.145 120.400 -0.188 0.000 2.233 6 D HA 0.629 5.271 4.640 0.003 0.000 0.240 6 D C -0.525 175.690 176.300 -0.143 0.000 1.074 6 D CA 0.284 54.184 54.000 -0.166 0.000 0.838 6 D CB 1.851 42.587 40.800 -0.108 0.000 1.124 6 D HN 0.481 nan 8.370 nan 0.000 0.475 7 I N 1.443 121.920 120.570 -0.155 0.000 2.582 7 I HA 0.231 4.403 4.170 0.003 0.000 0.292 7 I C -0.189 175.929 176.117 0.001 0.000 1.066 7 I CA -0.821 60.413 61.300 -0.110 0.000 1.053 7 I CB 2.070 39.907 38.000 -0.271 0.000 1.241 7 I HN -0.028 nan 8.210 nan 0.000 0.421 8 Q N 3.382 123.226 119.800 0.073 0.000 2.312 8 Q HA 0.635 4.977 4.340 0.003 0.000 0.263 8 Q C -0.245 175.849 176.000 0.157 0.000 0.995 8 Q CA -0.770 55.096 55.803 0.104 0.000 0.853 8 Q CB 2.710 31.487 28.738 0.065 0.000 1.300 8 Q HN 0.841 nan 8.270 nan 0.000 0.448 9 G N 1.932 110.771 108.800 0.065 0.000 2.478 9 G HA2 0.399 4.361 3.960 0.003 0.000 0.317 9 G HA3 0.399 4.361 3.960 0.003 0.000 0.317 9 G C -0.661 174.047 174.900 -0.321 0.000 1.259 9 G CA -0.469 44.468 45.100 -0.272 0.000 0.933 9 G HN 0.645 nan 8.290 nan 0.000 0.478 10 N N 0.526 119.068 118.700 -0.264 0.000 2.643 10 N HA 0.281 5.023 4.740 0.003 0.000 0.305 10 N C 0.129 175.630 175.510 -0.014 0.000 1.283 10 N CA -0.913 52.076 53.050 -0.101 0.000 0.946 10 N CB 0.941 39.406 38.487 -0.037 0.000 1.149 10 N HN 0.146 nan 8.380 nan 0.000 0.600 11 D N -1.235 119.200 120.400 0.057 0.000 2.363 11 D HA -0.026 4.616 4.640 0.003 0.000 0.220 11 D C 0.103 176.402 176.300 -0.002 0.000 0.994 11 D CA 0.890 54.931 54.000 0.069 0.000 0.890 11 D CB -0.039 40.807 40.800 0.078 0.000 0.906 11 D HN 0.503 nan 8.370 nan 0.000 0.530 12 Q N -0.439 119.340 119.800 -0.035 0.000 2.211 12 Q HA 0.303 4.645 4.340 0.003 0.000 0.231 12 Q C -0.064 175.861 176.000 -0.125 0.000 0.865 12 Q CA -0.203 55.565 55.803 -0.059 0.000 0.997 12 Q CB -0.089 28.627 28.738 -0.038 0.000 1.101 12 Q HN 0.024 nan 8.270 nan 0.000 0.468 13 M N 0.106 119.583 119.600 -0.206 0.000 2.212 13 M HA -0.272 4.210 4.480 0.003 0.000 0.193 13 M C -0.663 175.426 176.300 -0.353 0.000 0.493 13 M CA 0.748 55.817 55.300 -0.384 0.000 0.427 13 M CB -1.288 31.087 32.600 -0.375 0.000 1.120 13 M HN 0.137 nan 8.290 nan 0.000 0.929 14 Q N -0.356 119.226 119.800 -0.364 0.000 2.331 14 Q HA 0.744 5.086 4.340 0.003 0.000 0.272 14 Q C -1.136 174.705 176.000 -0.264 0.000 1.062 14 Q CA -0.342 55.316 55.803 -0.241 0.000 0.806 14 Q CB 1.518 30.193 28.738 -0.105 0.000 1.312 14 Q HN 0.356 nan 8.270 nan 0.000 0.431 15 F N 2.031 121.939 119.950 -0.069 0.000 2.371 15 F HA 0.252 4.782 4.527 0.005 0.000 0.329 15 F C 1.498 177.320 175.800 0.036 0.000 1.107 15 F CA -0.669 57.335 58.000 0.007 0.000 1.137 15 F CB 0.993 40.104 39.000 0.185 0.000 1.214 15 F HN 0.684 nan 8.300 nan 0.000 0.536 16 N N 0.125 118.975 118.700 0.250 0.000 2.314 16 N HA 0.014 4.756 4.740 0.003 0.000 0.200 16 N C -0.280 175.310 175.510 0.133 0.000 1.135 16 N CA 0.147 53.281 53.050 0.140 0.000 0.835 16 N CB 0.439 38.977 38.487 0.084 0.000 0.989 16 N HN 0.529 nan 8.380 nan 0.000 0.478 17 T N -1.120 113.549 114.554 0.193 0.000 2.883 17 T HA 0.367 4.719 4.350 0.003 0.000 0.301 17 T C -0.597 174.311 174.700 0.346 0.000 1.158 17 T CA -0.626 61.593 62.100 0.199 0.000 1.007 17 T CB 1.230 70.174 68.868 0.127 0.000 1.186 17 T HN -0.079 nan 8.240 nan 0.000 0.499 18 N N 0.727 119.604 118.700 0.294 0.000 2.181 18 N HA 0.451 5.193 4.740 0.003 0.000 0.207 18 N C -0.567 175.111 175.510 0.280 0.000 1.182 18 N CA 0.184 53.390 53.050 0.261 0.000 0.893 18 N CB 1.374 39.942 38.487 0.135 0.000 1.032 18 N HN 0.778 nan 8.380 nan 0.000 0.513 19 A N 0.621 123.649 122.820 0.347 0.000 2.500 19 A HA 0.558 4.880 4.320 0.003 0.000 0.288 19 A C -1.185 176.550 177.584 0.252 0.000 1.045 19 A CA -0.505 51.702 52.037 0.283 0.000 0.830 19 A CB 0.481 19.574 19.000 0.155 0.000 1.337 19 A HN 0.037 nan 8.150 nan 0.000 0.400 20 I N 1.815 122.554 120.570 0.280 0.000 2.377 20 I HA 0.445 4.617 4.170 0.003 0.000 0.293 20 I C 0.078 176.235 176.117 0.067 0.000 0.987 20 I CA -0.335 61.050 61.300 0.141 0.000 1.185 20 I CB 2.368 40.433 38.000 0.109 0.000 1.341 20 I HN 0.560 nan 8.210 nan 0.000 0.455 21 T N 5.600 120.163 114.554 0.014 0.000 2.771 21 T HA 0.414 4.766 4.350 0.003 0.000 0.281 21 T C -0.242 174.367 174.700 -0.151 0.000 0.982 21 T CA -0.418 61.664 62.100 -0.030 0.000 0.978 21 T CB 1.371 70.246 68.868 0.012 0.000 0.930 21 T HN 0.165 nan 8.240 nan 0.000 0.447 22 V N 4.298 124.073 119.914 -0.231 0.000 2.370 22 V HA 0.256 4.378 4.120 0.003 0.000 0.279 22 V C 0.512 176.545 176.094 -0.102 0.000 1.029 22 V CA -0.953 61.144 62.300 -0.340 0.000 0.870 22 V CB 1.447 32.995 31.823 -0.458 0.000 0.984 22 V HN 0.849 nan 8.190 nan 0.000 0.451 23 D N 3.797 124.181 120.400 -0.026 0.000 2.389 23 D HA 0.073 4.715 4.640 0.003 0.000 0.247 23 D C 1.040 177.344 176.300 0.007 0.000 1.128 23 D CA -0.204 53.801 54.000 0.008 0.000 0.884 23 D CB 1.124 41.942 40.800 0.031 0.000 1.194 23 D HN 0.501 nan 8.370 nan 0.000 0.441 24 K N 1.287 121.693 120.400 0.010 0.000 2.228 24 K HA -0.188 4.134 4.320 0.003 0.000 0.205 24 K C 1.880 178.488 176.600 0.014 0.000 1.045 24 K CA 1.504 57.799 56.287 0.014 0.000 0.931 24 K CB 0.042 32.552 32.500 0.017 0.000 0.727 24 K HN 0.444 nan 8.250 nan 0.000 0.458 25 S N -0.415 115.292 115.700 0.013 0.000 2.489 25 S HA -0.038 4.434 4.470 0.003 0.000 0.228 25 S C 0.810 175.415 174.600 0.008 0.000 0.995 25 S CA -0.021 58.185 58.200 0.010 0.000 0.934 25 S CB -0.408 62.797 63.200 0.008 0.000 0.771 25 S HN 0.190 nan 8.310 nan 0.000 0.522 26 c N 3.464 122.073 118.600 0.015 0.000 2.629 26 c HA 0.379 4.951 4.570 0.003 0.000 0.410 26 c C 1.794 175.882 174.090 -0.003 0.000 1.339 26 c CA -0.793 55.544 56.329 0.013 0.000 1.810 26 c CB 0.412 42.956 42.510 0.057 0.000 2.549 26 c HN 0.496 nan 8.230 nan 0.000 0.589 27 K N 1.794 122.184 120.400 -0.018 0.000 2.098 27 K HA 0.045 4.367 4.320 0.003 0.000 0.203 27 K C 0.539 177.110 176.600 -0.048 0.000 1.051 27 K CA 0.963 57.236 56.287 -0.022 0.000 0.957 27 K CB 0.066 32.553 32.500 -0.021 0.000 0.738 27 K HN 0.666 nan 8.250 nan 0.000 0.447 28 Q N -0.902 118.848 119.800 -0.082 0.000 2.297 28 Q HA 0.491 4.833 4.340 0.003 0.000 0.269 28 Q C -1.427 174.451 176.000 -0.204 0.000 1.051 28 Q CA -0.580 55.125 55.803 -0.163 0.000 0.869 28 Q CB 1.835 30.477 28.738 -0.160 0.000 1.346 28 Q HN 0.043 nan 8.270 nan 0.000 0.457 29 F N 0.141 119.690 119.950 -0.668 0.000 2.556 29 F HA 0.645 5.173 4.527 0.001 0.000 0.314 29 F C -0.943 174.461 175.800 -0.660 0.000 1.106 29 F CA -0.424 57.172 58.000 -0.674 0.000 0.911 29 F CB 1.910 40.460 39.000 -0.750 0.000 1.190 29 F HN 0.468 nan 8.300 nan 0.000 0.448 30 T N 4.326 118.240 114.554 -1.065 0.000 2.863 30 T HA 0.722 5.074 4.350 0.003 0.000 0.285 30 T C -1.750 172.461 174.700 -0.816 0.000 1.009 30 T CA -0.577 61.098 62.100 -0.708 0.000 0.989 30 T CB 1.387 69.994 68.868 -0.434 0.000 1.004 30 T HN 0.415 nan 8.240 nan 0.000 0.455 31 V N 4.717 124.286 119.914 -0.574 0.000 2.384 31 V HA 0.436 4.558 4.120 0.003 0.000 0.287 31 V C -0.115 175.711 176.094 -0.446 0.000 1.020 31 V CA -0.955 60.953 62.300 -0.654 0.000 0.850 31 V CB 1.174 32.284 31.823 -1.188 0.000 0.987 31 V HN 0.976 nan 8.190 nan 0.000 0.436 32 N N 4.568 123.051 118.700 -0.363 0.000 2.527 32 N HA 0.509 5.251 4.740 0.003 0.000 0.236 32 N C -0.885 174.517 175.510 -0.180 0.000 0.999 32 N CA -0.509 52.406 53.050 -0.225 0.000 0.935 32 N CB 1.521 39.896 38.487 -0.186 0.000 1.132 32 N HN 0.517 nan 8.380 nan 0.000 0.511 33 L N 2.526 123.681 121.223 -0.113 0.000 2.307 33 L HA 0.585 4.927 4.340 0.003 0.000 0.282 33 L C -0.152 176.752 176.870 0.056 0.000 1.051 33 L CA -0.041 54.789 54.840 -0.016 0.000 0.804 33 L CB 1.031 43.134 42.059 0.073 0.000 1.197 33 L HN 0.570 nan 8.230 nan 0.000 0.431 34 S N 2.511 118.266 115.700 0.092 0.000 2.661 34 S HA 0.559 5.031 4.470 0.003 0.000 0.285 34 S C -0.997 173.726 174.600 0.206 0.000 1.138 34 S CA -0.687 57.590 58.200 0.127 0.000 0.855 34 S CB 1.525 64.771 63.200 0.077 0.000 1.136 34 S HN 0.756 nan 8.310 nan 0.000 0.484 35 H N 1.746 120.879 119.070 0.105 0.000 2.607 35 H HA 0.487 5.045 4.556 0.004 0.000 0.248 35 H C -2.999 172.375 175.328 0.077 0.000 1.355 35 H CA -1.831 54.294 56.048 0.130 0.000 1.524 35 H CB 0.950 30.785 29.762 0.121 0.000 1.563 35 H HN 0.464 nan 8.280 nan 0.000 0.509 36 P HA 0.281 nan 4.420 nan 0.000 0.274 36 P C 0.649 178.107 177.300 0.263 0.000 1.264 36 P CA 0.934 64.148 63.100 0.190 0.000 0.795 36 P CB 0.839 32.603 31.700 0.108 0.000 1.064 37 G N 0.379 109.266 108.800 0.144 0.000 2.615 37 G HA2 -0.203 3.759 3.960 0.003 0.000 0.218 37 G HA3 -0.203 3.759 3.960 0.003 0.000 0.218 37 G C 0.213 175.150 174.900 0.063 0.000 1.339 37 G CA 0.014 45.187 45.100 0.122 0.000 0.884 37 G HN 0.537 nan 8.290 nan 0.000 0.559 38 N N -0.726 117.996 118.700 0.035 0.000 2.193 38 N HA 0.184 4.926 4.740 0.003 0.000 0.210 38 N C 0.520 175.994 175.510 -0.059 0.000 1.215 38 N CA 0.169 53.211 53.050 -0.015 0.000 0.901 38 N CB 0.673 39.161 38.487 0.003 0.000 1.060 38 N HN 0.456 nan 8.380 nan 0.000 0.508 39 L N 3.277 124.454 121.223 -0.077 0.000 2.307 39 L HA 0.431 4.773 4.340 0.003 0.000 0.282 39 L C -2.020 174.737 176.870 -0.189 0.000 1.051 39 L CA -1.647 53.139 54.840 -0.090 0.000 0.804 39 L CB 1.608 43.647 42.059 -0.033 0.000 1.197 39 L HN -0.154 nan 8.230 nan 0.000 0.431 40 P HA 0.069 nan 4.420 nan 0.000 0.274 40 P C -0.272 176.958 177.300 -0.116 0.000 1.256 40 P CA -0.537 62.489 63.100 -0.123 0.000 0.795 40 P CB 0.710 32.379 31.700 -0.053 0.000 1.038 41 K N 1.194 121.550 120.400 -0.073 0.000 2.148 41 K HA -0.146 4.176 4.320 0.003 0.000 0.204 41 K C 1.329 177.983 176.600 0.091 0.000 1.050 41 K CA 1.557 57.827 56.287 -0.027 0.000 0.942 41 K CB -0.795 31.730 32.500 0.041 0.000 0.724 41 K HN 0.277 nan 8.250 nan 0.000 0.446 42 N N 1.370 120.151 118.700 0.136 0.000 2.381 42 N HA -0.114 4.628 4.740 0.003 0.000 0.182 42 N C 1.424 177.147 175.510 0.354 0.000 1.025 42 N CA 1.104 54.318 53.050 0.274 0.000 0.888 42 N CB -0.213 38.371 38.487 0.161 0.000 0.965 42 N HN 0.184 nan 8.380 nan 0.000 0.438 43 V N -0.897 119.100 119.914 0.139 0.000 3.379 43 V HA 0.266 4.388 4.120 0.003 0.000 0.249 43 V C 0.727 176.732 176.094 -0.148 0.000 1.184 43 V CA 0.656 63.021 62.300 0.107 0.000 1.106 43 V CB -0.128 31.729 31.823 0.056 0.000 0.826 43 V HN 0.293 nan 8.190 nan 0.000 0.465 44 M N 0.532 119.870 119.600 -0.438 0.000 4.590 44 M HA 0.484 4.966 4.480 0.003 0.000 0.545 44 M C 0.136 176.015 176.300 -0.700 0.000 2.120 44 M CA -0.286 54.713 55.300 -0.503 0.000 0.513 44 M CB 0.328 32.833 32.600 -0.158 0.000 1.450 44 M HN 0.109 nan 8.290 nan 0.000 0.599 45 G N 0.616 108.787 108.800 -1.048 0.000 2.483 45 G HA2 0.472 4.434 3.960 0.003 0.000 0.248 45 G HA3 0.472 4.434 3.960 0.003 0.000 0.248 45 G C -0.927 173.812 174.900 -0.269 0.000 1.248 45 G CA -0.064 44.801 45.100 -0.391 0.000 0.838 45 G HN 0.595 nan 8.290 nan 0.000 0.566 46 H N 0.634 119.821 119.070 0.194 0.000 2.679 46 H HA 0.360 4.919 4.556 0.004 0.000 0.360 46 H C -0.237 175.273 175.328 0.303 0.000 1.105 46 H CA -0.901 55.280 56.048 0.222 0.000 1.196 46 H CB 2.158 31.979 29.762 0.098 0.000 1.636 46 H HN 0.683 nan 8.280 nan 0.000 0.531 47 N N 0.671 119.661 118.700 0.482 0.000 2.469 47 N HA 0.259 5.001 4.740 0.003 0.000 0.286 47 N C -1.405 174.432 175.510 0.545 0.000 1.275 47 N CA -0.996 52.318 53.050 0.440 0.000 0.790 47 N CB 1.801 40.493 38.487 0.342 0.000 1.446 47 N HN 0.627 nan 8.380 nan 0.000 0.501 48 W N 1.129 122.570 121.300 0.235 0.000 2.424 48 W HA 0.626 5.287 4.660 0.003 0.000 0.318 48 W C -1.551 174.975 176.519 0.011 0.000 1.016 48 W CA -0.896 56.522 57.345 0.122 0.000 1.268 48 W CB 0.909 30.344 29.460 -0.040 0.000 1.297 48 W HN 0.470 nan 8.180 nan 0.000 0.428 49 V N 8.825 128.393 119.914 -0.576 0.000 2.656 49 V HA 0.723 4.845 4.120 0.003 0.000 0.307 49 V C -2.065 173.262 176.094 -1.278 0.000 1.051 49 V CA -0.996 60.874 62.300 -0.717 0.000 0.893 49 V CB 1.757 33.289 31.823 -0.485 0.000 0.999 49 V HN 0.484 nan 8.190 nan 0.000 0.426 50 L N 6.499 127.195 121.223 -0.877 0.000 2.333 50 L HA 0.956 5.298 4.340 0.003 0.000 0.280 50 L C -0.099 176.608 176.870 -0.273 0.000 1.004 50 L CA 0.804 55.234 54.840 -0.683 0.000 0.820 50 L CB 1.773 43.420 42.059 -0.687 0.000 1.247 50 L HN 1.120 nan 8.230 nan 0.000 0.416 51 S N 1.179 116.884 115.700 0.007 0.000 2.705 51 S HA 0.705 5.177 4.470 0.003 0.000 0.280 51 S C -0.325 174.452 174.600 0.296 0.000 1.174 51 S CA -0.174 58.126 58.200 0.167 0.000 0.823 51 S CB 0.939 64.297 63.200 0.263 0.000 1.162 51 S HN 0.877 nan 8.310 nan 0.000 0.487 52 T N -1.117 113.596 114.554 0.264 0.000 2.856 52 T HA 0.558 4.910 4.350 0.003 0.000 0.306 52 T C 1.613 176.354 174.700 0.068 0.000 1.062 52 T CA -0.165 62.026 62.100 0.151 0.000 1.083 52 T CB 0.420 69.313 68.868 0.042 0.000 0.984 52 T HN 1.328 nan 8.240 nan 0.000 0.542 53 A N 1.851 124.662 122.820 -0.014 0.000 1.933 53 A HA 0.155 4.477 4.320 0.003 0.000 0.218 53 A C 2.659 180.202 177.584 -0.069 0.000 1.175 53 A CA 1.743 53.752 52.037 -0.048 0.000 0.628 53 A CB -1.494 17.463 19.000 -0.072 0.000 0.814 53 A HN 1.271 nan 8.150 nan 0.000 0.444 54 A N -0.394 122.393 122.820 -0.055 0.000 1.972 54 A HA -0.153 4.169 4.320 0.003 0.000 0.219 54 A C 1.672 179.228 177.584 -0.047 0.000 1.169 54 A CA 1.820 53.826 52.037 -0.052 0.000 0.635 54 A CB -0.402 18.573 19.000 -0.041 0.000 0.810 54 A HN 0.433 nan 8.150 nan 0.000 0.446 55 D N -1.194 119.193 120.400 -0.021 0.000 2.323 55 D HA -0.012 4.631 4.640 0.003 0.000 0.209 55 D C 1.740 178.016 176.300 -0.040 0.000 0.973 55 D CA 0.627 54.625 54.000 -0.004 0.000 0.874 55 D CB -0.171 40.658 40.800 0.048 0.000 0.930 55 D HN 0.558 nan 8.370 nan 0.000 0.521 56 M N 0.536 120.055 119.600 -0.133 0.000 2.073 56 M HA -0.334 4.148 4.480 0.003 0.000 0.258 56 M C 2.137 178.207 176.300 -0.382 0.000 1.070 56 M CA 1.774 56.817 55.300 -0.428 0.000 1.103 56 M CB 0.075 32.290 32.600 -0.642 0.000 1.321 56 M HN -0.170 nan 8.290 nan 0.000 0.405 57 Q N 0.147 119.797 119.800 -0.250 0.000 2.096 57 Q HA -0.087 4.255 4.340 0.003 0.000 0.204 57 Q C 1.880 177.815 176.000 -0.108 0.000 0.982 57 Q CA 2.496 58.191 55.803 -0.180 0.000 0.850 57 Q CB -1.094 27.567 28.738 -0.128 0.000 0.901 57 Q HN 0.659 nan 8.270 nan 0.000 0.422 58 G N -0.533 108.224 108.800 -0.072 0.000 2.408 58 G HA2 -0.168 3.794 3.960 0.003 0.000 0.217 58 G HA3 -0.168 3.794 3.960 0.003 0.000 0.217 58 G C 1.463 176.360 174.900 -0.005 0.000 1.150 58 G CA 0.936 46.017 45.100 -0.031 0.000 0.776 58 G HN 0.302 nan 8.290 nan 0.000 0.542 59 V N 0.628 120.552 119.914 0.016 0.000 2.287 59 V HA -0.193 3.929 4.120 0.003 0.000 0.248 59 V C 3.017 179.164 176.094 0.089 0.000 1.053 59 V CA 1.593 63.947 62.300 0.089 0.000 1.027 59 V CB -0.541 31.422 31.823 0.233 0.000 0.646 59 V HN 0.248 nan 8.190 nan 0.000 0.447 60 V N -0.188 119.745 119.914 0.032 0.000 2.295 60 V HA -0.281 3.841 4.120 0.003 0.000 0.246 60 V C 2.585 178.683 176.094 0.006 0.000 1.049 60 V CA 2.697 65.011 62.300 0.024 0.000 1.024 60 V CB -1.015 30.764 31.823 -0.074 0.000 0.648 60 V HN 0.610 nan 8.190 nan 0.000 0.447 61 T N -1.565 112.979 114.554 -0.018 0.000 2.746 61 T HA -0.254 4.098 4.350 0.003 0.000 0.267 61 T C 1.944 176.646 174.700 0.003 0.000 1.039 61 T CA 1.822 63.912 62.100 -0.017 0.000 1.142 61 T CB -0.571 68.281 68.868 -0.027 0.000 0.866 61 T HN 0.562 nan 8.240 nan 0.000 0.444 62 c N 1.347 119.955 118.600 0.013 0.000 2.429 62 c HA 0.043 4.615 4.570 0.003 0.000 0.277 62 c C 3.107 177.219 174.090 0.035 0.000 1.262 62 c CA 0.840 57.181 56.329 0.019 0.000 1.733 62 c CB -1.467 41.055 42.510 0.019 0.000 2.010 62 c HN 0.713 nan 8.230 nan 0.000 0.483 63 G N 0.161 108.997 108.800 0.058 0.000 2.442 63 G HA2 -0.337 3.625 3.960 0.003 0.000 0.219 63 G HA3 -0.337 3.625 3.960 0.003 0.000 0.219 63 G C 1.621 176.611 174.900 0.150 0.000 1.141 63 G CA 1.176 46.338 45.100 0.104 0.000 0.763 63 G HN 0.659 nan 8.290 nan 0.000 0.554 64 M N 0.949 120.602 119.600 0.087 0.000 2.117 64 M HA 0.101 4.583 4.480 0.003 0.000 0.262 64 M C 2.672 179.014 176.300 0.070 0.000 1.065 64 M CA 1.952 57.295 55.300 0.072 0.000 1.114 64 M CB -0.121 32.467 32.600 -0.019 0.000 1.361 64 M HN 0.213 nan 8.290 nan 0.000 0.408 65 A N -0.467 122.375 122.820 0.036 0.000 1.972 65 A HA -0.110 4.212 4.320 0.003 0.000 0.219 65 A C 2.129 179.718 177.584 0.009 0.000 1.169 65 A CA 2.102 54.149 52.037 0.017 0.000 0.635 65 A CB -0.789 18.215 19.000 0.007 0.000 0.810 65 A HN 0.645 nan 8.150 nan 0.000 0.446 66 S N -1.468 114.240 115.700 0.013 0.000 2.425 66 S HA 0.394 4.866 4.470 0.003 0.000 0.225 66 S C 1.221 175.769 174.600 -0.087 0.000 1.024 66 S CA 0.797 58.981 58.200 -0.027 0.000 0.951 66 S CB -0.375 62.810 63.200 -0.025 0.000 0.796 66 S HN 1.684 nan 8.310 nan 0.000 0.498 67 G N 1.012 109.750 108.800 -0.104 0.000 2.728 67 G HA2 -0.173 3.789 3.960 0.003 0.000 0.294 67 G HA3 -0.173 3.789 3.960 0.003 0.000 0.294 67 G C 0.192 174.564 174.900 -0.880 0.000 1.342 67 G CA -0.196 44.721 45.100 -0.305 0.000 0.866 67 G HN 0.376 nan 8.290 nan 0.000 0.534 68 L N -0.455 120.188 121.223 -0.968 0.000 2.083 68 L HA 0.078 4.420 4.340 0.003 0.000 0.209 68 L C 2.212 178.827 176.870 -0.425 0.000 1.083 68 L CA 3.083 57.375 54.840 -0.913 0.000 0.752 68 L CB -0.506 41.341 42.059 -0.353 0.000 0.899 68 L HN 0.599 nan 8.230 nan 0.000 0.433 69 D N -0.393 119.847 120.400 -0.267 0.000 2.269 69 D HA -0.085 4.557 4.640 0.003 0.000 0.208 69 D C 1.347 177.574 176.300 -0.122 0.000 0.963 69 D CA 0.734 54.649 54.000 -0.142 0.000 0.864 69 D CB 0.087 40.831 40.800 -0.092 0.000 0.936 69 D HN 0.358 nan 8.370 nan 0.000 0.505 70 K N 0.807 121.110 120.400 -0.161 0.000 2.410 70 K HA 0.038 4.360 4.320 0.003 0.000 0.200 70 K C -0.282 176.259 176.600 -0.098 0.000 1.023 70 K CA -0.151 56.074 56.287 -0.103 0.000 1.149 70 K CB 0.653 33.104 32.500 -0.083 0.000 0.859 70 K HN -0.127 nan 8.250 nan 0.000 0.514 71 D N 0.339 120.649 120.400 -0.150 0.000 2.870 71 D HA -0.202 4.440 4.640 0.003 0.000 0.228 71 D C -0.800 175.543 176.300 0.071 0.000 1.147 71 D CA 0.567 54.550 54.000 -0.029 0.000 0.757 71 D CB -1.862 38.980 40.800 0.070 0.000 1.091 71 D HN 0.303 nan 8.370 nan 0.000 0.429 72 Y N -3.307 116.997 120.300 0.007 0.000 3.305 72 Y HA -0.239 4.313 4.550 0.003 0.000 0.212 72 Y C 0.093 175.987 175.900 -0.010 0.000 1.248 72 Y CA 0.382 58.471 58.100 -0.018 0.000 1.359 72 Y CB -1.179 37.261 38.460 -0.033 0.000 1.407 72 Y HN 0.235 nan 8.280 nan 0.000 0.572 73 L N -0.946 120.309 121.223 0.053 0.000 2.422 73 L HA 0.511 4.853 4.340 0.003 0.000 0.264 73 L C -0.283 176.570 176.870 -0.028 0.000 0.984 73 L CA -1.254 53.580 54.840 -0.011 0.000 0.819 73 L CB 1.752 43.727 42.059 -0.140 0.000 1.330 73 L HN 0.189 nan 8.230 nan 0.000 0.410 74 c N 4.457 123.047 118.600 -0.017 0.000 2.629 74 c HA 0.325 4.897 4.570 0.003 0.000 0.410 74 c C -1.785 172.290 174.090 -0.024 0.000 1.339 74 c CA -0.750 55.570 56.329 -0.014 0.000 1.810 74 c CB 0.097 42.606 42.510 -0.000 0.000 2.549 74 c HN 0.541 nan 8.230 nan 0.000 0.589 75 P HA 0.091 nan 4.420 nan 0.000 0.266 75 P C 0.179 177.485 177.300 0.009 0.000 1.195 75 P CA 0.843 63.941 63.100 -0.003 0.000 0.768 75 P CB 0.292 31.994 31.700 0.004 0.000 0.838 76 D N -1.258 119.157 120.400 0.025 0.000 3.076 76 D HA -0.170 4.473 4.640 0.003 0.000 0.218 76 D C -0.089 176.228 176.300 0.029 0.000 1.156 76 D CA 0.856 54.877 54.000 0.034 0.000 0.921 76 D CB -1.288 39.528 40.800 0.027 0.000 1.113 76 D HN 0.464 nan 8.370 nan 0.000 0.418 77 D N 1.031 121.443 120.400 0.020 0.000 2.363 77 D HA 0.072 4.714 4.640 0.003 0.000 0.263 77 D C 1.382 177.703 176.300 0.034 0.000 1.258 77 D CA 0.632 54.644 54.000 0.021 0.000 0.907 77 D CB 0.784 41.590 40.800 0.010 0.000 1.107 77 D HN 0.178 nan 8.370 nan 0.000 0.495 78 S N 3.756 119.477 115.700 0.034 0.000 2.507 78 S HA -0.100 4.372 4.470 0.003 0.000 0.235 78 S C 1.465 176.091 174.600 0.042 0.000 0.988 78 S CA 0.405 58.628 58.200 0.038 0.000 0.944 78 S CB 0.047 63.267 63.200 0.033 0.000 0.762 78 S HN 0.502 nan 8.310 nan 0.000 0.526 79 R N 0.530 121.057 120.500 0.045 0.000 2.276 79 R HA 0.240 4.582 4.340 0.003 0.000 0.196 79 R C -0.390 175.946 176.300 0.059 0.000 0.961 79 R CA 0.123 56.257 56.100 0.056 0.000 1.024 79 R CB 0.078 30.414 30.300 0.059 0.000 0.940 79 R HN 0.285 nan 8.270 nan 0.000 0.480 80 V N 2.055 121.998 119.914 0.047 0.000 2.353 80 V HA 0.091 4.213 4.120 0.003 0.000 0.264 80 V C 1.398 177.505 176.094 0.022 0.000 1.049 80 V CA -0.054 62.265 62.300 0.033 0.000 0.896 80 V CB 1.043 32.888 31.823 0.037 0.000 1.025 80 V HN 0.193 nan 8.190 nan 0.000 0.475 81 I N 3.396 123.936 120.570 -0.051 0.000 2.315 81 I HA 0.087 4.259 4.170 0.003 0.000 0.248 81 I C 1.145 177.188 176.117 -0.123 0.000 1.117 81 I CA 1.415 62.646 61.300 -0.114 0.000 1.404 81 I CB 0.100 37.947 38.000 -0.254 0.000 1.071 81 I HN 0.724 nan 8.210 nan 0.000 0.419 82 A N -0.237 122.510 122.820 -0.123 0.000 2.605 82 A HA 0.683 5.005 4.320 0.003 0.000 0.294 82 A C -1.419 176.238 177.584 0.121 0.000 1.062 82 A CA -0.479 51.543 52.037 -0.025 0.000 0.682 82 A CB 0.920 19.843 19.000 -0.128 0.000 1.278 82 A HN 0.465 nan 8.150 nan 0.000 0.410 83 H N -1.544 117.600 119.070 0.124 0.000 3.112 83 H HA 0.702 5.261 4.556 0.004 0.000 0.347 83 H C -0.254 175.191 175.328 0.194 0.000 1.188 83 H CA -0.129 56.011 56.048 0.153 0.000 1.240 83 H CB 0.666 30.460 29.762 0.054 0.000 1.920 83 H HN 0.930 nan 8.280 nan 0.000 0.535 84 T N -0.505 114.240 114.554 0.317 0.000 2.788 84 T HA 0.293 4.645 4.350 0.003 0.000 0.280 84 T C 0.347 175.236 174.700 0.315 0.000 0.984 84 T CA -0.820 61.415 62.100 0.224 0.000 0.972 84 T CB 0.868 69.879 68.868 0.238 0.000 1.039 84 T HN 0.905 nan 8.240 nan 0.000 0.530 85 K N 0.130 120.665 120.400 0.225 0.000 2.120 85 K HA 0.382 4.704 4.320 0.003 0.000 0.245 85 K C -0.329 176.413 176.600 0.236 0.000 1.024 85 K CA -0.960 55.463 56.287 0.226 0.000 0.906 85 K CB 0.283 32.874 32.500 0.152 0.000 1.051 85 K HN 0.480 nan 8.250 nan 0.000 0.491 86 L N 3.135 124.491 121.223 0.222 0.000 2.361 86 L HA 0.264 4.606 4.340 0.003 0.000 0.278 86 L C -0.427 176.562 176.870 0.198 0.000 1.113 86 L CA 0.100 55.087 54.840 0.245 0.000 0.849 86 L CB 0.120 42.335 42.059 0.259 0.000 1.155 86 L HN 0.680 nan 8.230 nan 0.000 0.452 87 I N 1.822 122.523 120.570 0.218 0.000 2.846 87 I HA 0.975 5.147 4.170 0.003 0.000 0.307 87 I C 0.188 176.388 176.117 0.138 0.000 1.053 87 I CA -0.625 60.775 61.300 0.168 0.000 1.050 87 I CB 1.963 40.074 38.000 0.185 0.000 1.239 87 I HN 0.582 nan 8.210 nan 0.000 0.439 88 G N 1.422 110.216 108.800 -0.009 0.000 2.932 88 G HA2 0.535 4.497 3.960 0.003 0.000 0.283 88 G HA3 0.535 4.497 3.960 0.003 0.000 0.283 88 G C -0.660 173.924 174.900 -0.525 0.000 1.336 88 G CA -0.585 44.353 45.100 -0.271 0.000 1.056 88 G HN 0.955 nan 8.290 nan 0.000 0.522 89 S N -1.288 113.907 115.700 -0.843 0.000 2.558 89 S HA 0.368 4.840 4.470 0.003 0.000 0.293 89 S C 1.514 175.997 174.600 -0.194 0.000 1.292 89 S CA 0.885 58.733 58.200 -0.586 0.000 1.063 89 S CB 0.655 63.640 63.200 -0.358 0.000 0.831 89 S HN 2.569 nan 8.310 nan 0.000 0.499 90 G N 1.737 110.500 108.800 -0.061 0.000 2.189 90 G HA2 -0.252 3.710 3.960 0.003 0.000 0.267 90 G HA3 -0.252 3.710 3.960 0.003 0.000 0.267 90 G C -0.141 174.762 174.900 0.006 0.000 0.975 90 G CA 0.557 45.651 45.100 -0.010 0.000 0.644 90 G HN 0.857 nan 8.290 nan 0.000 0.537 91 E N 0.204 120.412 120.200 0.012 0.000 2.250 91 E HA 0.610 4.962 4.350 0.003 0.000 0.269 91 E C 0.306 176.949 176.600 0.073 0.000 1.018 91 E CA -0.517 55.904 56.400 0.034 0.000 0.873 91 E CB 1.018 30.735 29.700 0.029 0.000 1.134 91 E HN 0.552 nan 8.360 nan 0.000 0.403 92 K N 0.677 121.112 120.400 0.058 0.000 2.482 92 K HA 0.650 4.972 4.320 0.003 0.000 0.257 92 K C -1.603 175.028 176.600 0.051 0.000 0.969 92 K CA -0.869 55.454 56.287 0.060 0.000 0.842 92 K CB 2.208 34.727 32.500 0.032 0.000 1.359 92 K HN 0.333 nan 8.250 nan 0.000 0.441 93 D N -0.074 120.355 120.400 0.048 0.000 2.837 93 D HA 0.333 4.975 4.640 0.003 0.000 0.220 93 D C -1.632 174.664 176.300 -0.006 0.000 1.236 93 D CA -0.243 53.777 54.000 0.033 0.000 0.838 93 D CB 2.551 43.395 40.800 0.073 0.000 1.647 93 D HN 0.546 nan 8.370 nan 0.000 0.486 94 S N 0.961 116.641 115.700 -0.034 0.000 2.501 94 S HA 0.707 5.179 4.470 0.003 0.000 0.301 94 S C -1.129 173.432 174.600 -0.064 0.000 1.096 94 S CA -0.728 57.422 58.200 -0.083 0.000 1.063 94 S CB 1.814 64.950 63.200 -0.107 0.000 1.042 94 S HN 0.372 nan 8.310 nan 0.000 0.494 95 V N 2.966 122.829 119.914 -0.086 0.000 2.656 95 V HA 0.722 4.844 4.120 0.003 0.000 0.307 95 V C -0.845 175.232 176.094 -0.027 0.000 1.051 95 V CA -0.070 62.217 62.300 -0.023 0.000 0.893 95 V CB 2.176 34.038 31.823 0.065 0.000 0.999 95 V HN 0.928 nan 8.190 nan 0.000 0.426 96 T N 7.582 122.138 114.554 0.003 0.000 2.841 96 T HA 0.746 5.099 4.350 0.003 0.000 0.283 96 T C -0.964 173.788 174.700 0.087 0.000 1.000 96 T CA -0.141 61.925 62.100 -0.057 0.000 0.977 96 T CB 1.087 69.885 68.868 -0.117 0.000 0.979 96 T HN 0.690 nan 8.240 nan 0.000 0.446 97 F N -0.483 119.472 119.950 0.010 0.000 2.613 97 F HA 0.736 5.266 4.527 0.004 0.000 0.314 97 F C -0.842 174.983 175.800 0.042 0.000 1.075 97 F CA -1.412 56.607 58.000 0.032 0.000 0.945 97 F CB 0.882 39.919 39.000 0.063 0.000 1.310 97 F HN 0.194 nan 8.300 nan 0.000 0.467 98 D N 1.631 122.132 120.400 0.167 0.000 2.348 98 D HA 0.204 4.846 4.640 0.003 0.000 0.253 98 D C 1.097 177.495 176.300 0.162 0.000 1.161 98 D CA -0.077 53.974 54.000 0.085 0.000 0.876 98 D CB 2.144 42.997 40.800 0.089 0.000 1.160 98 D HN 0.487 nan 8.370 nan 0.000 0.459 99 V N 2.333 122.276 119.914 0.048 0.000 2.970 99 V HA -0.197 3.925 4.120 0.003 0.000 0.260 99 V C 2.269 178.419 176.094 0.094 0.000 1.100 99 V CA 1.672 64.022 62.300 0.083 0.000 1.122 99 V CB -0.527 31.302 31.823 0.010 0.000 0.721 99 V HN 0.617 nan 8.190 nan 0.000 0.483 100 S N 0.416 116.161 115.700 0.075 0.000 2.440 100 S HA -0.222 4.250 4.470 0.003 0.000 0.238 100 S C 1.680 176.327 174.600 0.079 0.000 1.010 100 S CA 1.094 59.335 58.200 0.068 0.000 0.972 100 S CB -0.454 62.778 63.200 0.053 0.000 0.774 100 S HN 0.663 nan 8.310 nan 0.000 0.501 101 K N 0.731 121.191 120.400 0.099 0.000 2.486 101 K HA 0.212 4.534 4.320 0.003 0.000 0.194 101 K C 0.131 176.754 176.600 0.038 0.000 1.033 101 K CA 0.299 56.630 56.287 0.073 0.000 1.004 101 K CB -0.268 32.276 32.500 0.072 0.000 0.798 101 K HN 0.468 nan 8.250 nan 0.000 0.495 102 L N 1.245 122.500 121.223 0.053 0.000 2.334 102 L HA 0.328 4.670 4.340 0.003 0.000 0.276 102 L C -0.371 176.612 176.870 0.189 0.000 1.014 102 L CA -1.076 53.799 54.840 0.060 0.000 0.815 102 L CB 1.425 43.475 42.059 -0.014 0.000 1.268 102 L HN -0.246 nan 8.230 nan 0.000 0.428 103 K N 1.460 122.054 120.400 0.324 0.000 2.172 103 K HA 0.236 4.558 4.320 0.003 0.000 0.276 103 K C -0.314 176.389 176.600 0.172 0.000 1.013 103 K CA -0.481 55.922 56.287 0.194 0.000 0.913 103 K CB 1.156 33.739 32.500 0.138 0.000 1.055 103 K HN 0.405 nan 8.250 nan 0.000 0.461 104 E N 0.872 121.134 120.200 0.103 0.000 2.414 104 E HA 0.018 4.370 4.350 0.003 0.000 0.263 104 E C 0.663 177.298 176.600 0.059 0.000 1.000 104 E CA 0.969 57.417 56.400 0.080 0.000 0.914 104 E CB 0.255 29.986 29.700 0.053 0.000 0.948 104 E HN 0.758 nan 8.360 nan 0.000 0.444 105 G N 3.657 112.492 108.800 0.058 0.000 2.212 105 G HA2 -0.368 3.594 3.960 0.003 0.000 0.266 105 G HA3 -0.368 3.594 3.960 0.003 0.000 0.266 105 G C 0.231 175.131 174.900 0.001 0.000 0.978 105 G CA 0.612 45.730 45.100 0.029 0.000 0.632 105 G HN 0.630 nan 8.290 nan 0.000 0.537 106 E N 0.507 120.696 120.200 -0.020 0.000 2.316 106 E HA 0.455 4.807 4.350 0.003 0.000 0.275 106 E C 0.393 176.905 176.600 -0.146 0.000 1.029 106 E CA -0.324 55.973 56.400 -0.172 0.000 0.871 106 E CB 0.287 29.728 29.700 -0.433 0.000 1.022 106 E HN 0.344 nan 8.360 nan 0.000 0.418 107 Q N 3.931 123.642 119.800 -0.148 0.000 3.006 107 Q HA 0.113 4.455 4.340 0.003 0.000 0.260 107 Q C -1.083 174.865 176.000 -0.086 0.000 1.356 107 Q CA -0.428 55.348 55.803 -0.045 0.000 1.070 107 Q CB 0.039 28.762 28.738 -0.025 0.000 1.507 107 Q HN 0.517 nan 8.270 nan 0.000 0.568 108 Y N 0.572 120.885 120.300 0.021 0.000 2.844 108 Y HA -0.176 4.375 4.550 0.002 0.000 0.350 108 Y C 0.714 176.632 175.900 0.029 0.000 1.277 108 Y CA 0.481 58.595 58.100 0.024 0.000 1.478 108 Y CB 0.355 38.830 38.460 0.025 0.000 1.346 108 Y HN 0.348 nan 8.280 nan 0.000 0.660 109 M N 2.759 122.489 119.600 0.217 0.000 2.393 109 M HA 0.324 4.806 4.480 0.003 0.000 0.316 109 M C -0.967 175.431 176.300 0.163 0.000 1.087 109 M CA -0.869 54.506 55.300 0.125 0.000 0.937 109 M CB 1.475 34.122 32.600 0.079 0.000 1.668 109 M HN 0.577 nan 8.290 nan 0.000 0.438 110 F N 1.769 121.715 119.950 -0.007 0.000 2.470 110 F HA 0.971 5.500 4.527 0.003 0.000 0.329 110 F C -0.982 174.807 175.800 -0.019 0.000 1.072 110 F CA -1.030 56.703 58.000 -0.446 0.000 0.989 110 F CB 1.106 39.577 39.000 -0.882 0.000 1.193 110 F HN 0.531 nan 8.300 nan 0.000 0.481 111 F N -0.073 119.853 119.950 -0.040 0.000 2.807 111 F HA 0.528 5.056 4.527 0.003 0.000 0.316 111 F C -1.609 174.384 175.800 0.322 0.000 1.162 111 F CA -1.994 56.120 58.000 0.190 0.000 0.910 111 F CB 0.328 39.342 39.000 0.023 0.000 1.314 111 F HN 0.845 nan 8.300 nan 0.000 0.454 112 C N 1.566 121.199 119.300 0.556 0.000 2.319 112 C HA 0.657 5.119 4.460 0.003 0.000 0.335 112 C C 1.323 176.564 174.990 0.417 0.000 1.274 112 C CA 0.631 59.904 59.018 0.426 0.000 1.806 112 C CB 0.505 28.431 27.740 0.311 0.000 2.329 112 C HN 1.045 nan 8.230 nan 0.000 0.524 113 T N 2.120 116.884 114.554 0.350 0.000 3.105 113 T HA 0.181 4.533 4.350 0.003 0.000 0.253 113 T C 0.255 174.997 174.700 0.069 0.000 1.047 113 T CA -0.238 62.016 62.100 0.256 0.000 0.944 113 T CB -0.369 68.652 68.868 0.254 0.000 1.016 113 T HN 0.631 nan 8.240 nan 0.000 0.544 114 F N 3.881 123.778 119.950 -0.088 0.000 2.607 114 F HA 0.294 4.822 4.527 0.003 0.000 0.374 114 F C -2.210 173.208 175.800 -0.636 0.000 1.104 114 F CA -2.250 55.446 58.000 -0.506 0.000 1.296 114 F CB 0.402 39.116 39.000 -0.477 0.000 1.085 114 F HN -0.022 nan 8.300 nan 0.000 0.584 115 P HA 0.073 nan 4.420 nan 0.000 0.258 115 P C 0.410 177.519 177.300 -0.318 0.000 1.172 115 P CA 1.673 64.325 63.100 -0.746 0.000 0.762 115 P CB 0.170 31.352 31.700 -0.862 0.000 0.764 116 G N 2.408 111.137 108.800 -0.119 0.000 2.179 116 G HA2 -0.317 3.645 3.960 0.003 0.000 0.260 116 G HA3 -0.317 3.645 3.960 0.003 0.000 0.260 116 G C 0.900 175.934 174.900 0.223 0.000 0.977 116 G CA 0.210 45.339 45.100 0.049 0.000 0.641 116 G HN 0.691 nan 8.290 nan 0.000 0.533 117 H N 0.283 119.407 119.070 0.090 0.000 2.547 117 H HA 0.093 4.651 4.556 0.003 0.000 0.272 117 H C 2.799 178.148 175.328 0.034 0.000 0.971 117 H CA 0.865 56.960 56.048 0.079 0.000 1.245 117 H CB 0.331 30.180 29.762 0.145 0.000 1.440 117 H HN 0.598 nan 8.280 nan 0.000 0.540 118 S N 0.817 116.615 115.700 0.162 0.000 2.419 118 S HA -0.102 4.370 4.470 0.003 0.000 0.233 118 S C 2.225 176.840 174.600 0.026 0.000 1.016 118 S CA 0.698 58.960 58.200 0.104 0.000 0.974 118 S CB -0.075 63.136 63.200 0.019 0.000 0.786 118 S HN 0.398 nan 8.310 nan 0.000 0.492 119 A N 1.496 124.322 122.820 0.010 0.000 1.970 119 A HA 0.358 4.681 4.320 0.003 0.000 0.216 119 A C 2.209 179.786 177.584 -0.012 0.000 1.170 119 A CA 0.838 52.864 52.037 -0.018 0.000 0.645 119 A CB -0.520 18.469 19.000 -0.019 0.000 0.816 119 A HN 0.534 nan 8.150 nan 0.000 0.447 120 L N -1.441 119.778 121.223 -0.007 0.000 2.307 120 L HA 0.186 4.528 4.340 0.003 0.000 0.211 120 L C 0.889 177.740 176.870 -0.032 0.000 1.099 120 L CA 0.390 55.213 54.840 -0.028 0.000 0.816 120 L CB -0.101 41.924 42.059 -0.056 0.000 0.952 120 L HN 0.288 nan 8.230 nan 0.000 0.455 121 M N 1.553 121.135 119.600 -0.030 0.000 2.741 121 M HA 0.259 4.741 4.480 0.003 0.000 0.283 121 M C -0.823 175.624 176.300 0.246 0.000 1.176 121 M CA -0.071 55.196 55.300 -0.055 0.000 1.139 121 M CB 0.457 32.791 32.600 -0.443 0.000 1.234 121 M HN 0.036 nan 8.290 nan 0.000 0.497 122 K N -0.311 120.210 120.400 0.203 0.000 2.555 122 K HA 0.991 5.313 4.320 0.003 0.000 0.279 122 K C -0.694 175.694 176.600 -0.353 0.000 0.986 122 K CA -1.097 55.177 56.287 -0.021 0.000 0.880 122 K CB 1.958 34.428 32.500 -0.050 0.000 1.474 122 K HN 0.303 nan 8.250 nan 0.000 0.433 123 G N -0.166 108.051 108.800 -0.971 0.000 2.495 123 G HA2 0.495 4.457 3.960 0.003 0.000 0.294 123 G HA3 0.495 4.457 3.960 0.003 0.000 0.294 123 G C -1.372 173.120 174.900 -0.680 0.000 1.397 123 G CA -0.412 44.165 45.100 -0.871 0.000 0.790 123 G HN 0.881 nan 8.290 nan 0.000 0.486 124 T N -1.899 112.568 114.554 -0.145 0.000 2.929 124 T HA 0.745 5.097 4.350 0.003 0.000 0.284 124 T C -0.463 174.432 174.700 0.324 0.000 1.014 124 T CA -0.636 61.506 62.100 0.069 0.000 1.051 124 T CB 1.817 70.727 68.868 0.071 0.000 1.028 124 T HN 1.001 nan 8.240 nan 0.000 0.485 125 L N 1.654 123.063 121.223 0.310 0.000 2.409 125 L HA 0.709 5.051 4.340 0.003 0.000 0.272 125 L C -1.096 175.921 176.870 0.245 0.000 0.980 125 L CA -0.264 54.755 54.840 0.298 0.000 0.826 125 L CB 2.180 44.440 42.059 0.335 0.000 1.268 125 L HN 0.983 nan 8.230 nan 0.000 0.407 126 T N 4.862 119.508 114.554 0.154 0.000 2.916 126 T HA 0.407 4.759 4.350 0.003 0.000 0.298 126 T C -1.054 173.693 174.700 0.078 0.000 1.031 126 T CA -0.423 61.763 62.100 0.144 0.000 0.993 126 T CB 1.793 70.717 68.868 0.093 0.000 1.045 126 T HN 0.475 nan 8.240 nan 0.000 0.454 127 L N 3.446 124.732 121.223 0.106 0.000 2.260 127 L HA 0.681 5.023 4.340 0.003 0.000 0.289 127 L C -0.334 176.564 176.870 0.046 0.000 1.057 127 L CA 0.400 55.272 54.840 0.054 0.000 0.811 127 L CB -0.050 42.062 42.059 0.089 0.000 1.184 127 L HN 0.575 nan 8.230 nan 0.000 0.429 128 K N 0.000 120.413 120.400 0.022 0.000 2.780 128 K HA 0.000 4.322 4.320 0.003 0.000 0.191 128 K CA 0.000 56.301 56.287 0.023 0.000 0.838 128 K CB 0.000 32.513 32.500 0.021 0.000 1.064 128 K HN 0.000 nan 8.250 nan 0.000 0.543