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 1a3f_1_C DATA FIRST_RESID 1 DATA SEQUENCE NLYQFKNMIK cTVPSRSWWD FADYGcYcGR GGSGTPVDDL DRccQVHDNc DATA SEQUENCE YNEAEKISGc WPYFKTYSYE cSQGTLTcKG DNNAcAASVc DcDRLAAIcF DATA SEQUENCE AGAPYNDNNY NIDLKARcQ 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.637 175.510 0.212 0.000 1.280 1 N CA 0.000 53.096 53.050 0.076 0.000 0.885 1 N CB 0.000 38.559 38.487 0.120 0.000 1.341 2 L N -0.446 120.969 121.223 0.320 0.000 2.081 2 L HA 0.040 4.379 4.340 -0.001 0.000 0.212 2 L C 1.331 178.105 176.870 -0.161 0.000 1.080 2 L CA 1.899 56.834 54.840 0.158 0.000 0.754 2 L CB -1.211 40.782 42.059 -0.109 0.000 0.893 2 L HN 0.699 nan 8.230 nan 0.000 0.433 3 Y N -0.444 119.798 120.300 -0.096 0.000 2.263 3 Y HA -0.180 4.369 4.550 -0.001 0.000 0.292 3 Y C 2.642 178.441 175.900 -0.169 0.000 1.130 3 Y CA 1.482 59.464 58.100 -0.196 0.000 1.179 3 Y CB -0.274 38.111 38.460 -0.126 0.000 0.998 3 Y HN 0.343 nan 8.280 nan 0.000 0.532 4 Q N -1.438 118.378 119.800 0.028 0.000 2.172 4 Q HA -0.166 4.173 4.340 -0.001 0.000 0.200 4 Q C 1.910 177.934 176.000 0.040 0.000 0.964 4 Q CA 1.155 56.927 55.803 -0.053 0.000 0.855 4 Q CB -0.331 28.170 28.738 -0.394 0.000 0.918 4 Q HN 0.422 nan 8.270 nan 0.000 0.444 5 F N 2.227 122.134 119.950 -0.071 0.000 2.113 5 F HA -0.120 4.407 4.527 -0.001 0.000 0.297 5 F C 2.112 177.833 175.800 -0.132 0.000 1.103 5 F CA 1.355 59.353 58.000 -0.003 0.000 1.248 5 F CB -0.291 38.804 39.000 0.158 0.000 0.999 5 F HN -0.145 nan 8.300 nan 0.000 0.475 6 K N 0.105 120.189 120.400 -0.528 0.000 2.103 6 K HA -0.217 4.102 4.320 -0.001 0.000 0.207 6 K C 1.661 178.063 176.600 -0.330 0.000 1.048 6 K CA 1.669 57.454 56.287 -0.837 0.000 0.930 6 K CB -0.236 31.504 32.500 -1.268 0.000 0.716 6 K HN 0.231 nan 8.250 nan 0.000 0.444 7 N N 0.218 118.833 118.700 -0.143 0.000 2.457 7 N HA -0.042 4.697 4.740 -0.001 0.000 0.180 7 N C 1.542 177.113 175.510 0.101 0.000 1.050 7 N CA 0.774 53.835 53.050 0.018 0.000 0.906 7 N CB 0.072 38.634 38.487 0.124 0.000 0.968 7 N HN 0.323 nan 8.380 nan 0.000 0.445 8 M N -0.081 119.576 119.600 0.094 0.000 2.248 8 M HA 0.082 4.561 4.480 -0.001 0.000 0.265 8 M C 1.803 178.132 176.300 0.048 0.000 1.079 8 M CA 0.859 56.248 55.300 0.148 0.000 1.150 8 M CB -0.049 32.661 32.600 0.183 0.000 1.366 8 M HN 0.011 nan 8.290 nan 0.000 0.433 9 I N 0.301 120.836 120.570 -0.058 0.000 2.361 9 I HA -0.274 3.895 4.170 -0.001 0.000 0.251 9 I C 2.445 178.533 176.117 -0.049 0.000 1.133 9 I CA 1.013 62.249 61.300 -0.107 0.000 1.413 9 I CB -0.504 37.362 38.000 -0.223 0.000 1.073 9 I HN 0.228 nan 8.210 nan 0.000 0.424 10 K N 1.013 121.404 120.400 -0.016 0.000 2.103 10 K HA -0.152 4.168 4.320 -0.001 0.000 0.204 10 K C 2.190 178.808 176.600 0.031 0.000 1.052 10 K CA 1.451 57.747 56.287 0.016 0.000 0.945 10 K CB -0.930 31.581 32.500 0.019 0.000 0.722 10 K HN 0.322 nan 8.250 nan 0.000 0.443 11 c N 0.700 119.328 118.600 0.047 0.000 2.436 11 c HA -0.108 4.461 4.570 -0.001 0.000 0.277 11 c C 2.690 176.806 174.090 0.042 0.000 1.241 11 c CA 2.299 58.661 56.329 0.055 0.000 1.721 11 c CB -1.213 41.350 42.510 0.088 0.000 2.043 11 c HN 0.766 nan 8.230 nan 0.000 0.472 12 T N -2.136 112.440 114.554 0.038 0.000 3.035 12 T HA 0.105 4.454 4.350 -0.001 0.000 0.259 12 T C 0.560 175.282 174.700 0.037 0.000 1.078 12 T CA 1.101 63.222 62.100 0.035 0.000 1.132 12 T CB -0.154 68.733 68.868 0.031 0.000 0.900 12 T HN 0.281 nan 8.240 nan 0.000 0.480 13 V N 2.626 122.557 119.914 0.028 0.000 2.405 13 V HA 0.329 4.448 4.120 -0.001 0.000 0.253 13 V C -2.082 174.040 176.094 0.046 0.000 0.963 13 V CA -1.558 60.770 62.300 0.047 0.000 1.003 13 V CB 0.995 32.853 31.823 0.058 0.000 1.251 13 V HN 0.147 nan 8.190 nan 0.000 0.520 14 P HA -0.103 nan 4.420 nan 0.000 0.218 14 P C 1.683 179.003 177.300 0.034 0.000 1.148 14 P CA 1.418 64.539 63.100 0.035 0.000 0.822 14 P CB 0.176 31.894 31.700 0.030 0.000 0.784 15 S N -1.413 114.306 115.700 0.030 0.000 2.442 15 S HA -0.082 4.387 4.470 -0.001 0.000 0.236 15 S C 1.116 175.718 174.600 0.003 0.000 1.007 15 S CA 0.737 58.946 58.200 0.015 0.000 0.965 15 S CB -0.458 62.748 63.200 0.010 0.000 0.773 15 S HN 0.114 nan 8.310 nan 0.000 0.504 16 R N 0.760 121.277 120.500 0.028 0.000 2.732 16 R HA 0.507 4.846 4.340 -0.001 0.000 0.278 16 R C -0.599 175.743 176.300 0.070 0.000 0.976 16 R CA -0.276 55.829 56.100 0.009 0.000 0.963 16 R CB 1.482 31.797 30.300 0.025 0.000 1.150 16 R HN 0.102 nan 8.270 nan 0.000 0.478 17 S N 1.987 117.708 115.700 0.036 0.000 2.537 17 S HA 0.030 4.499 4.470 -0.001 0.000 0.275 17 S C 0.896 175.600 174.600 0.173 0.000 1.272 17 S CA -0.712 57.558 58.200 0.117 0.000 1.050 17 S CB 0.520 63.798 63.200 0.129 0.000 0.961 17 S HN 0.753 nan 8.310 nan 0.000 0.496 18 W N 5.026 126.304 121.300 -0.037 0.000 2.331 18 W HA -0.198 4.461 4.660 -0.001 0.000 0.291 18 W C 0.490 176.934 176.519 -0.124 0.000 1.214 18 W CA 1.052 58.312 57.345 -0.141 0.000 1.228 18 W CB -0.345 28.897 29.460 -0.364 0.000 1.135 18 W HN 0.889 nan 8.180 nan 0.000 0.537 19 W N 1.339 122.545 121.300 -0.157 0.000 2.465 19 W HA -0.161 4.499 4.660 -0.001 0.000 0.268 19 W C 2.142 178.538 176.519 -0.206 0.000 1.242 19 W CA 1.057 58.243 57.345 -0.265 0.000 1.248 19 W CB -0.508 28.914 29.460 -0.062 0.000 1.118 19 W HN -0.166 nan 8.180 nan 0.000 0.587 20 D N -0.699 119.666 120.400 -0.058 0.000 2.219 20 D HA -0.112 4.527 4.640 -0.001 0.000 0.205 20 D C 1.346 177.504 176.300 -0.237 0.000 0.970 20 D CA 1.170 55.011 54.000 -0.264 0.000 0.851 20 D CB -0.459 39.902 40.800 -0.732 0.000 0.943 20 D HN 0.211 nan 8.370 nan 0.000 0.488 21 F N 0.460 120.257 119.950 -0.256 0.000 2.765 21 F HA 0.260 4.787 4.527 -0.001 0.000 0.302 21 F C 2.136 177.714 175.800 -0.369 0.000 1.111 21 F CA -0.203 57.583 58.000 -0.356 0.000 1.359 21 F CB 0.118 38.728 39.000 -0.651 0.000 1.097 21 F HN -0.131 nan 8.300 nan 0.000 0.577 22 A N -1.193 121.469 122.820 -0.264 0.000 2.123 22 A HA -0.010 4.309 4.320 -0.001 0.000 0.214 22 A C 0.474 178.044 177.584 -0.024 0.000 1.152 22 A CA 1.129 53.001 52.037 -0.277 0.000 0.728 22 A CB -0.089 18.678 19.000 -0.388 0.000 0.814 22 A HN 0.180 nan 8.150 nan 0.000 0.464 23 D N -1.772 118.655 120.400 0.045 0.000 2.978 23 D HA 0.262 4.902 4.640 -0.001 0.000 0.268 23 D C -1.688 174.530 176.300 -0.137 0.000 1.252 23 D CA -0.245 53.707 54.000 -0.080 0.000 0.771 23 D CB -0.158 40.533 40.800 -0.181 0.000 1.361 23 D HN 0.188 nan 8.370 nan 0.000 0.558 24 Y N 1.135 121.358 120.300 -0.127 0.000 2.391 24 Y HA 0.528 5.077 4.550 -0.001 0.000 0.341 24 Y C 0.904 176.737 175.900 -0.110 0.000 0.965 24 Y CA 0.639 58.663 58.100 -0.127 0.000 1.067 24 Y CB 1.574 39.987 38.460 -0.079 0.000 1.199 24 Y HN 0.387 nan 8.280 nan 0.000 0.450 25 G N 2.516 111.057 108.800 -0.431 0.000 2.578 25 G HA2 -0.327 3.633 3.960 -0.001 0.000 0.275 25 G HA3 -0.327 3.633 3.960 -0.001 0.000 0.275 25 G C 0.675 175.471 174.900 -0.173 0.000 1.271 25 G CA 0.092 45.042 45.100 -0.249 0.000 0.941 25 G HN 0.920 nan 8.290 nan 0.000 0.564 26 c N -1.302 117.196 118.600 -0.170 0.000 2.634 26 c HA 0.403 4.972 4.570 -0.001 0.000 0.268 26 c C 1.970 175.752 174.090 -0.514 0.000 1.322 26 c CA 1.298 57.415 56.329 -0.353 0.000 1.737 26 c CB -1.093 41.140 42.510 -0.462 0.000 1.976 26 c HN 0.506 nan 8.230 nan 0.000 0.547 27 Y N -1.170 119.175 120.300 0.075 0.000 2.467 27 Y HA 0.260 4.809 4.550 -0.001 0.000 0.259 27 Y C 1.463 177.454 175.900 0.152 0.000 1.084 27 Y CA -0.513 57.655 58.100 0.113 0.000 1.275 27 Y CB -0.419 38.118 38.460 0.128 0.000 1.208 27 Y HN 0.076 nan 8.280 nan 0.000 0.511 28 c N 1.989 120.746 118.600 0.261 0.000 2.624 28 c HA 0.497 5.066 4.570 -0.001 0.000 0.397 28 c C 1.596 175.772 174.090 0.144 0.000 1.331 28 c CA 0.764 57.233 56.329 0.234 0.000 1.716 28 c CB -0.825 41.820 42.510 0.226 0.000 2.452 28 c HN 0.957 nan 8.230 nan 0.000 0.586 29 G N 5.241 114.141 108.800 0.166 0.000 4.933 29 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.285 29 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.285 29 G C 0.566 175.555 174.900 0.148 0.000 1.596 29 G CA 0.414 45.583 45.100 0.115 0.000 1.081 29 G HN 0.596 nan 8.290 nan 0.000 0.710 30 R N 0.860 121.414 120.500 0.090 0.000 1.006 30 R HA 0.570 4.910 4.340 -0.001 0.000 0.064 30 R C 1.463 177.814 176.300 0.084 0.000 0.561 30 R CA 0.521 56.668 56.100 0.078 0.000 2.109 30 R CB -1.117 29.195 30.300 0.021 0.000 0.629 30 R HN 2.284 nan 8.270 nan 0.000 0.779 31 G N -1.674 107.127 108.800 0.003 0.000 3.149 31 G HA2 0.111 4.070 3.960 -0.001 0.000 0.685 31 G HA3 0.111 4.070 3.960 -0.001 0.000 0.685 31 G C 0.410 175.364 174.900 0.090 0.000 1.589 31 G CA 0.017 45.075 45.100 -0.071 0.000 1.187 31 G HN 0.857 nan 8.290 nan 0.000 0.604 32 G N -0.190 108.638 108.800 0.047 0.000 3.894 32 G HA2 0.544 4.503 3.960 -0.001 0.000 0.179 32 G HA3 0.544 4.503 3.960 -0.001 0.000 0.179 32 G C 0.171 175.231 174.900 0.267 0.000 1.083 32 G CA 1.202 46.470 45.100 0.280 0.000 0.841 32 G HN 1.502 nan 8.290 nan 0.000 0.598 33 S N -0.369 115.328 115.700 -0.005 0.000 2.600 33 S HA 0.921 5.390 4.470 -0.001 0.000 0.300 33 S C 0.490 175.007 174.600 -0.138 0.000 1.087 33 S CA 0.070 58.271 58.200 0.001 0.000 0.965 33 S CB 2.242 65.430 63.200 -0.019 0.000 1.089 33 S HN 1.728 nan 8.310 nan 0.000 0.496 34 G N 0.691 109.495 108.800 0.006 0.000 2.418 34 G HA2 0.086 4.045 3.960 -0.001 0.000 0.206 34 G HA3 0.086 4.045 3.960 -0.001 0.000 0.206 34 G C -0.910 174.074 174.900 0.140 0.000 1.202 34 G CA -0.351 44.747 45.100 -0.003 0.000 1.061 34 G HN 0.944 nan 8.290 nan 0.000 0.563 35 T N 2.633 117.274 114.554 0.144 0.000 2.952 35 T HA 0.648 4.997 4.350 -0.001 0.000 0.305 35 T C -2.868 171.980 174.700 0.246 0.000 1.064 35 T CA -0.418 61.801 62.100 0.198 0.000 1.008 35 T CB 2.295 71.220 68.868 0.094 0.000 1.078 35 T HN 0.532 nan 8.240 nan 0.000 0.459 36 P HA 0.021 nan 4.420 nan 0.000 0.261 36 P C 1.251 178.639 177.300 0.147 0.000 1.183 36 P CA -0.223 63.051 63.100 0.291 0.000 0.761 36 P CB 0.368 32.187 31.700 0.197 0.000 0.785 37 V N 0.120 120.097 119.914 0.104 0.000 2.667 37 V HA -0.038 4.082 4.120 -0.001 0.000 0.252 37 V C 0.631 176.755 176.094 0.050 0.000 1.065 37 V CA 1.742 64.064 62.300 0.035 0.000 1.083 37 V CB -1.134 30.664 31.823 -0.041 0.000 0.692 37 V HN 0.606 nan 8.190 nan 0.000 0.468 38 D N -2.795 117.663 120.400 0.097 0.000 2.768 38 D HA 0.175 4.814 4.640 -0.001 0.000 0.327 38 D C 0.253 176.627 176.300 0.123 0.000 1.302 38 D CA -0.152 53.908 54.000 0.099 0.000 0.897 38 D CB 0.270 41.127 40.800 0.095 0.000 1.420 38 D HN -0.113 nan 8.370 nan 0.000 0.494 39 D N -0.422 120.042 120.400 0.108 0.000 2.106 39 D HA -0.125 4.514 4.640 -0.001 0.000 0.191 39 D C 1.899 178.289 176.300 0.150 0.000 0.997 39 D CA 1.206 55.273 54.000 0.111 0.000 0.834 39 D CB -0.201 40.656 40.800 0.095 0.000 0.956 39 D HN 0.284 nan 8.370 nan 0.000 0.448 40 L N 1.179 122.496 121.223 0.157 0.000 2.079 40 L HA -0.180 4.159 4.340 -0.001 0.000 0.210 40 L C 1.681 178.701 176.870 0.250 0.000 1.081 40 L CA 1.803 56.752 54.840 0.182 0.000 0.752 40 L CB -0.545 41.502 42.059 -0.020 0.000 0.896 40 L HN -0.127 nan 8.230 nan 0.000 0.433 41 D N -0.860 119.705 120.400 0.275 0.000 2.178 41 D HA -0.224 4.415 4.640 -0.001 0.000 0.201 41 D C 2.280 178.758 176.300 0.296 0.000 0.980 41 D CA 0.740 54.938 54.000 0.330 0.000 0.842 41 D CB 0.046 41.021 40.800 0.292 0.000 0.948 41 D HN 0.205 nan 8.370 nan 0.000 0.472 42 R N -0.046 120.574 120.500 0.200 0.000 2.090 42 R HA 0.005 4.344 4.340 -0.001 0.000 0.228 42 R C 2.243 178.603 176.300 0.100 0.000 1.110 42 R CA 1.333 57.495 56.100 0.103 0.000 0.973 42 R CB -1.106 29.238 30.300 0.074 0.000 0.869 42 R HN 0.196 nan 8.270 nan 0.000 0.440 43 c N -0.588 118.124 118.600 0.186 0.000 2.413 43 c HA -0.154 4.415 4.570 -0.001 0.000 0.276 43 c C 2.879 177.102 174.090 0.223 0.000 1.236 43 c CA 1.001 57.446 56.329 0.194 0.000 1.735 43 c CB -1.240 41.483 42.510 0.354 0.000 2.031 43 c HN 0.665 nan 8.230 nan 0.000 0.474 44 c N -0.210 118.611 118.600 0.369 0.000 2.425 44 c HA -0.160 4.409 4.570 -0.001 0.000 0.277 44 c C 2.777 176.999 174.090 0.220 0.000 1.280 44 c CA 1.389 57.948 56.329 0.383 0.000 1.744 44 c CB -1.584 41.193 42.510 0.445 0.000 1.989 44 c HN 0.708 nan 8.230 nan 0.000 0.491 45 Q N 0.644 120.461 119.800 0.028 0.000 2.030 45 Q HA -0.188 4.152 4.340 -0.001 0.000 0.204 45 Q C 2.178 178.074 176.000 -0.175 0.000 0.986 45 Q CA 2.287 57.873 55.803 -0.362 0.000 0.843 45 Q CB -0.086 28.268 28.738 -0.640 0.000 0.904 45 Q HN 0.519 nan 8.270 nan 0.000 0.420 46 V N 1.048 120.908 119.914 -0.089 0.000 2.332 46 V HA -0.308 3.812 4.120 -0.001 0.000 0.248 46 V C 2.504 178.564 176.094 -0.058 0.000 1.055 46 V CA 2.263 64.522 62.300 -0.068 0.000 1.038 46 V CB -1.100 30.697 31.823 -0.043 0.000 0.651 46 V HN 0.597 nan 8.190 nan 0.000 0.450 47 H N -0.061 118.920 119.070 -0.149 0.000 2.353 47 H HA -0.208 4.347 4.556 -0.001 0.000 0.300 47 H C 2.160 177.308 175.328 -0.300 0.000 1.090 47 H CA 2.163 58.048 56.048 -0.271 0.000 1.327 47 H CB -0.025 29.570 29.762 -0.278 0.000 1.383 47 H HN 0.451 nan 8.280 nan 0.000 0.508 48 D N 0.250 120.567 120.400 -0.139 0.000 2.103 48 D HA -0.156 4.483 4.640 -0.001 0.000 0.190 48 D C 2.011 178.249 176.300 -0.103 0.000 0.997 48 D CA 1.321 55.264 54.000 -0.095 0.000 0.833 48 D CB -0.241 40.580 40.800 0.036 0.000 0.961 48 D HN 0.349 nan 8.370 nan 0.000 0.447 49 N N -0.393 118.251 118.700 -0.095 0.000 2.223 49 N HA -0.142 4.597 4.740 -0.001 0.000 0.185 49 N C 1.853 177.314 175.510 -0.082 0.000 1.016 49 N CA 0.460 53.465 53.050 -0.075 0.000 0.863 49 N CB -0.699 37.741 38.487 -0.079 0.000 0.983 49 N HN 0.297 nan 8.380 nan 0.000 0.429 50 c N 0.198 118.721 118.600 -0.128 0.000 2.466 50 c HA -0.054 4.515 4.570 -0.001 0.000 0.278 50 c C 2.413 176.474 174.090 -0.049 0.000 1.288 50 c CA 0.190 56.450 56.329 -0.114 0.000 1.722 50 c CB -1.313 41.095 42.510 -0.168 0.000 2.017 50 c HN 0.350 nan 8.230 nan 0.000 0.488 51 Y N 1.635 121.728 120.300 -0.345 0.000 2.274 51 Y HA -0.085 4.464 4.550 -0.001 0.000 0.290 51 Y C 2.384 178.152 175.900 -0.220 0.000 1.145 51 Y CA 1.596 59.485 58.100 -0.352 0.000 1.203 51 Y CB -1.131 37.048 38.460 -0.468 0.000 0.984 51 Y HN 0.408 nan 8.280 nan 0.000 0.533 52 N N 0.258 118.955 118.700 -0.004 0.000 2.104 52 N HA -0.181 4.558 4.740 -0.001 0.000 0.190 52 N C 1.842 177.323 175.510 -0.049 0.000 1.024 52 N CA 1.572 54.608 53.050 -0.025 0.000 0.853 52 N CB -0.239 38.237 38.487 -0.017 0.000 1.008 52 N HN 0.301 nan 8.380 nan 0.000 0.424 53 E N -0.246 119.921 120.200 -0.055 0.000 2.152 53 E HA 0.106 4.455 4.350 -0.001 0.000 0.192 53 E C 1.699 178.247 176.600 -0.087 0.000 0.983 53 E CA 0.887 57.249 56.400 -0.063 0.000 0.818 53 E CB -0.160 29.504 29.700 -0.060 0.000 0.758 53 E HN 0.381 nan 8.360 nan 0.000 0.467 54 A N 0.535 123.289 122.820 -0.109 0.000 2.015 54 A HA -0.166 4.153 4.320 -0.001 0.000 0.219 54 A C 1.770 179.247 177.584 -0.178 0.000 1.163 54 A CA 1.245 53.191 52.037 -0.152 0.000 0.646 54 A CB -0.346 18.534 19.000 -0.199 0.000 0.806 54 A HN 0.218 nan 8.150 nan 0.000 0.448 55 E N -0.072 120.032 120.200 -0.160 0.000 2.347 55 E HA -0.099 4.250 4.350 -0.001 0.000 0.196 55 E C 1.364 177.890 176.600 -0.123 0.000 1.008 55 E CA 0.638 56.946 56.400 -0.152 0.000 0.852 55 E CB -0.056 29.587 29.700 -0.096 0.000 0.783 55 E HN 0.573 nan 8.360 nan 0.000 0.505 56 K N 0.481 120.821 120.400 -0.100 0.000 2.555 56 K HA 0.032 4.351 4.320 -0.001 0.000 0.193 56 K C 0.422 176.964 176.600 -0.097 0.000 1.032 56 K CA 0.366 56.605 56.287 -0.080 0.000 1.004 56 K CB 0.171 32.634 32.500 -0.061 0.000 0.804 56 K HN 0.129 nan 8.250 nan 0.000 0.496 57 I N 2.553 123.043 120.570 -0.132 0.000 2.325 57 I HA -0.031 4.138 4.170 -0.001 0.000 0.291 57 I C 0.426 176.426 176.117 -0.195 0.000 1.019 57 I CA -0.538 60.674 61.300 -0.147 0.000 1.302 57 I CB 1.209 39.113 38.000 -0.159 0.000 1.401 57 I HN 0.051 nan 8.210 nan 0.000 0.485 58 S N 4.732 120.333 115.700 -0.164 0.000 2.546 58 S HA 0.223 4.693 4.470 -0.001 0.000 0.290 58 S C 1.117 175.530 174.600 -0.312 0.000 1.262 58 S CA 0.030 58.117 58.200 -0.189 0.000 1.083 58 S CB 0.603 63.733 63.200 -0.116 0.000 0.859 58 S HN 1.177 nan 8.310 nan 0.000 0.495 59 G N 1.424 109.918 108.800 -0.509 0.000 2.132 59 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.234 59 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.234 59 G C 0.159 174.334 174.900 -1.208 0.000 0.989 59 G CA -0.163 44.372 45.100 -0.941 0.000 0.676 59 G HN 1.220 nan 8.290 nan 0.000 0.522 60 c N 2.498 120.545 118.600 -0.923 0.000 2.223 60 c HA 0.692 5.261 4.570 -0.001 0.000 0.324 60 c C -0.046 173.651 174.090 -0.656 0.000 1.196 60 c CA -0.931 55.010 56.329 -0.646 0.000 1.628 60 c CB -0.932 41.352 42.510 -0.376 0.000 2.229 60 c HN 0.368 nan 8.230 nan 0.000 0.486 61 W N 7.567 128.785 121.300 -0.136 0.000 2.406 61 W HA 0.313 4.972 4.660 -0.001 0.000 0.308 61 W C -1.771 174.530 176.519 -0.364 0.000 0.965 61 W CA -2.357 54.841 57.345 -0.246 0.000 1.589 61 W CB 0.239 29.619 29.460 -0.133 0.000 1.417 61 W HN 0.583 nan 8.180 nan 0.000 0.415 62 P HA -0.293 nan 4.420 nan 0.000 0.222 62 P C 1.267 178.258 177.300 -0.515 0.000 1.159 62 P CA 2.357 65.005 63.100 -0.752 0.000 0.920 62 P CB 0.131 30.842 31.700 -1.648 0.000 0.793 63 Y N -3.225 116.885 120.300 -0.317 0.000 2.561 63 Y HA -0.010 4.539 4.550 -0.001 0.000 0.291 63 Y C 1.840 177.839 175.900 0.164 0.000 1.141 63 Y CA 0.537 58.590 58.100 -0.078 0.000 1.303 63 Y CB -0.657 37.781 38.460 -0.037 0.000 1.015 63 Y HN -0.029 nan 8.280 nan 0.000 0.547 64 F N -0.795 119.281 119.950 0.210 0.000 2.622 64 F HA 0.218 4.744 4.527 -0.001 0.000 0.288 64 F C 1.119 176.989 175.800 0.118 0.000 1.120 64 F CA -0.487 57.617 58.000 0.173 0.000 1.423 64 F CB -0.540 38.583 39.000 0.205 0.000 1.127 64 F HN -0.336 nan 8.300 nan 0.000 0.588 65 K N 1.679 122.224 120.400 0.243 0.000 2.402 65 K HA 0.142 4.461 4.320 -0.001 0.000 0.285 65 K C -0.335 176.286 176.600 0.035 0.000 1.054 65 K CA 0.319 56.682 56.287 0.126 0.000 1.001 65 K CB -0.032 32.501 32.500 0.055 0.000 0.946 65 K HN -0.049 nan 8.250 nan 0.000 0.473 66 T N 5.731 120.290 114.554 0.010 0.000 2.817 66 T HA 0.308 4.657 4.350 -0.001 0.000 0.293 66 T C -0.524 174.149 174.700 -0.046 0.000 0.964 66 T CA -0.221 61.810 62.100 -0.115 0.000 1.085 66 T CB 0.032 68.876 68.868 -0.040 0.000 0.921 66 T HN 0.479 nan 8.240 nan 0.000 0.502 67 Y N 0.064 120.399 120.300 0.059 0.000 2.686 67 Y HA 0.822 5.371 4.550 -0.001 0.000 0.330 67 Y C 0.063 176.048 175.900 0.140 0.000 1.082 67 Y CA -2.011 56.126 58.100 0.062 0.000 1.158 67 Y CB 0.792 39.262 38.460 0.017 0.000 1.333 67 Y HN 0.455 nan 8.280 nan 0.000 0.519 68 S N 1.163 117.135 115.700 0.453 0.000 2.498 68 S HA 0.716 5.186 4.470 -0.001 0.000 0.317 68 S C -1.586 173.280 174.600 0.444 0.000 1.090 68 S CA -0.379 58.039 58.200 0.363 0.000 1.089 68 S CB -0.341 62.969 63.200 0.184 0.000 0.997 68 S HN 0.803 nan 8.310 nan 0.000 0.470 69 Y N 1.596 122.007 120.300 0.185 0.000 2.725 69 Y HA 0.759 5.308 4.550 -0.001 0.000 0.333 69 Y C -1.430 174.527 175.900 0.095 0.000 1.242 69 Y CA -1.382 56.794 58.100 0.127 0.000 1.059 69 Y CB 0.624 39.181 38.460 0.162 0.000 1.306 69 Y HN 0.636 nan 8.280 nan 0.000 0.454 70 E N 1.040 120.996 120.200 -0.407 0.000 2.343 70 E HA 0.525 4.874 4.350 -0.001 0.000 0.278 70 E C -1.966 174.486 176.600 -0.246 0.000 0.910 70 E CA -0.910 55.222 56.400 -0.446 0.000 0.757 70 E CB 2.260 31.838 29.700 -0.204 0.000 1.218 70 E HN 1.037 nan 8.360 nan 0.000 0.435 71 c N 2.784 121.251 118.600 -0.221 0.000 2.281 71 c HA 0.661 5.230 4.570 -0.001 0.000 0.325 71 c C -0.324 173.739 174.090 -0.045 0.000 1.282 71 c CA -0.180 56.121 56.329 -0.046 0.000 1.640 71 c CB 0.163 42.689 42.510 0.026 0.000 2.288 71 c HN 0.602 nan 8.230 nan 0.000 0.507 72 S N 5.430 121.119 115.700 -0.019 0.000 2.399 72 S HA 0.378 4.847 4.470 -0.001 0.000 0.215 72 S C -0.727 173.872 174.600 -0.002 0.000 1.456 72 S CA -0.140 58.050 58.200 -0.017 0.000 1.199 72 S CB -0.155 63.034 63.200 -0.019 0.000 1.063 72 S HN 0.937 nan 8.310 nan 0.000 0.476 73 Q N 1.415 121.216 119.800 0.002 0.000 2.436 73 Q HA -0.189 4.150 4.340 -0.001 0.000 0.362 73 Q C 0.975 176.983 176.000 0.014 0.000 1.423 73 Q CA 1.236 57.044 55.803 0.008 0.000 1.014 73 Q CB -2.226 26.515 28.738 0.005 0.000 1.177 73 Q HN 1.507 nan 8.270 nan 0.000 0.324 74 G N -0.478 108.335 108.800 0.022 0.000 2.189 74 G HA2 -0.330 3.629 3.960 -0.001 0.000 0.267 74 G HA3 -0.330 3.629 3.960 -0.001 0.000 0.267 74 G C 0.189 175.106 174.900 0.028 0.000 0.975 74 G CA 0.625 45.741 45.100 0.027 0.000 0.644 74 G HN 0.628 nan 8.290 nan 0.000 0.537 75 T N 1.174 115.743 114.554 0.025 0.000 2.786 75 T HA 0.628 4.977 4.350 -0.001 0.000 0.283 75 T C 0.193 174.915 174.700 0.036 0.000 0.992 75 T CA -0.451 61.664 62.100 0.026 0.000 0.954 75 T CB 1.614 70.491 68.868 0.015 0.000 0.934 75 T HN 0.313 nan 8.240 nan 0.000 0.440 76 L N 2.953 124.207 121.223 0.053 0.000 2.325 76 L HA 0.658 4.997 4.340 -0.001 0.000 0.279 76 L C 0.274 177.185 176.870 0.069 0.000 1.054 76 L CA -0.443 54.451 54.840 0.090 0.000 0.804 76 L CB 1.499 43.628 42.059 0.117 0.000 1.200 76 L HN 0.581 nan 8.230 nan 0.000 0.436 77 T N 1.127 115.735 114.554 0.090 0.000 3.071 77 T HA 0.262 4.611 4.350 -0.001 0.000 0.311 77 T C -0.893 173.865 174.700 0.096 0.000 1.042 77 T CA -0.423 61.712 62.100 0.058 0.000 1.028 77 T CB 1.104 69.986 68.868 0.023 0.000 1.068 77 T HN 0.477 nan 8.240 nan 0.000 0.451 78 c N 3.939 122.574 118.600 0.059 0.000 2.388 78 c HA 0.489 5.058 4.570 -0.001 0.000 0.362 78 c C 0.844 174.962 174.090 0.046 0.000 1.266 78 c CA -0.942 55.423 56.329 0.059 0.000 2.028 78 c CB -0.164 42.319 42.510 -0.044 0.000 2.440 78 c HN 0.791 nan 8.230 nan 0.000 0.547 79 K N 1.559 122.004 120.400 0.074 0.000 2.098 79 K HA 0.347 4.667 4.320 -0.001 0.000 0.257 79 K C 1.326 177.946 176.600 0.033 0.000 0.999 79 K CA -0.099 56.218 56.287 0.049 0.000 0.924 79 K CB 0.682 33.218 32.500 0.059 0.000 1.028 79 K HN 0.876 nan 8.250 nan 0.000 0.466 80 G N 1.193 110.005 108.800 0.021 0.000 2.443 80 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.219 80 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.219 80 G C 0.493 175.403 174.900 0.017 0.000 1.131 80 G CA 0.517 45.625 45.100 0.012 0.000 0.775 80 G HN 0.852 nan 8.290 nan 0.000 0.547 81 D N 0.905 121.322 120.400 0.028 0.000 2.982 81 D HA 0.032 4.671 4.640 -0.001 0.000 0.238 81 D C -0.515 175.811 176.300 0.043 0.000 1.168 81 D CA -0.098 53.921 54.000 0.031 0.000 0.947 81 D CB -0.216 40.603 40.800 0.032 0.000 1.147 81 D HN 0.011 nan 8.370 nan 0.000 0.450 82 N N 1.117 119.839 118.700 0.036 0.000 2.238 82 N HA 0.132 4.872 4.740 -0.001 0.000 0.302 82 N C -0.251 175.268 175.510 0.015 0.000 1.072 82 N CA -0.627 52.448 53.050 0.043 0.000 0.792 82 N CB 2.054 40.571 38.487 0.050 0.000 1.425 82 N HN 0.369 nan 8.380 nan 0.000 0.478 83 N N -0.216 118.490 118.700 0.010 0.000 2.322 83 N HA 0.355 5.095 4.740 -0.001 0.000 0.270 83 N C 1.207 176.701 175.510 -0.026 0.000 1.286 83 N CA -0.484 52.560 53.050 -0.011 0.000 0.948 83 N CB 0.581 39.058 38.487 -0.016 0.000 1.164 83 N HN 0.414 nan 8.380 nan 0.000 0.551 84 A N -0.399 122.396 122.820 -0.043 0.000 1.873 84 A HA -0.257 4.062 4.320 -0.001 0.000 0.218 84 A C 2.416 179.956 177.584 -0.074 0.000 1.193 84 A CA 1.893 53.895 52.037 -0.058 0.000 0.629 84 A CB -1.548 17.412 19.000 -0.067 0.000 0.826 84 A HN 0.846 nan 8.150 nan 0.000 0.447 85 c N -0.926 117.622 118.600 -0.087 0.000 2.432 85 c HA 0.116 4.685 4.570 -0.001 0.000 0.277 85 c C 3.196 177.245 174.090 -0.069 0.000 1.249 85 c CA 1.326 57.589 56.329 -0.110 0.000 1.725 85 c CB -1.397 41.025 42.510 -0.147 0.000 2.028 85 c HN 0.703 nan 8.230 nan 0.000 0.477 86 A N 0.474 123.284 122.820 -0.016 0.000 1.908 86 A HA 0.064 4.384 4.320 -0.001 0.000 0.218 86 A C 2.486 180.072 177.584 0.002 0.000 1.181 86 A CA 2.416 54.490 52.037 0.061 0.000 0.627 86 A CB -1.209 17.851 19.000 0.101 0.000 0.818 86 A HN 0.896 nan 8.150 nan 0.000 0.445 87 A N -0.563 122.237 122.820 -0.033 0.000 1.877 87 A HA -0.074 4.245 4.320 -0.001 0.000 0.216 87 A C 2.459 179.978 177.584 -0.109 0.000 1.186 87 A CA 2.137 54.133 52.037 -0.068 0.000 0.620 87 A CB -0.877 18.094 19.000 -0.050 0.000 0.822 87 A HN 0.471 nan 8.150 nan 0.000 0.443 88 S N -0.487 115.152 115.700 -0.102 0.000 2.368 88 S HA -0.108 4.362 4.470 -0.001 0.000 0.224 88 S C 1.889 176.408 174.600 -0.135 0.000 1.029 88 S CA 1.368 59.500 58.200 -0.113 0.000 0.988 88 S CB -0.449 62.684 63.200 -0.111 0.000 0.838 88 S HN 0.328 nan 8.310 nan 0.000 0.462 89 V N 0.821 120.648 119.914 -0.145 0.000 2.358 89 V HA -0.206 3.913 4.120 -0.001 0.000 0.246 89 V C 2.557 178.503 176.094 -0.248 0.000 1.047 89 V CA 1.610 63.825 62.300 -0.141 0.000 1.035 89 V CB -0.765 30.999 31.823 -0.099 0.000 0.658 89 V HN 0.714 nan 8.190 nan 0.000 0.452 90 c N 0.328 118.609 118.600 -0.531 0.000 2.413 90 c HA -0.208 4.361 4.570 -0.001 0.000 0.277 90 c C 2.516 176.331 174.090 -0.457 0.000 1.265 90 c CA 1.756 57.492 56.329 -0.988 0.000 1.752 90 c CB -1.094 40.831 42.510 -0.976 0.000 1.998 90 c HN 0.707 nan 8.230 nan 0.000 0.489 91 D N -0.882 119.357 120.400 -0.269 0.000 2.178 91 D HA -0.100 4.539 4.640 -0.001 0.000 0.202 91 D C 2.186 178.399 176.300 -0.145 0.000 0.974 91 D CA 1.510 55.408 54.000 -0.170 0.000 0.841 91 D CB -0.080 40.647 40.800 -0.121 0.000 0.953 91 D HN 0.588 nan 8.370 nan 0.000 0.478 92 c N 0.469 118.987 118.600 -0.136 0.000 2.432 92 c HA -0.090 4.479 4.570 -0.001 0.000 0.277 92 c C 2.186 176.200 174.090 -0.126 0.000 1.249 92 c CA 0.443 56.700 56.329 -0.119 0.000 1.725 92 c CB -0.741 41.712 42.510 -0.096 0.000 2.028 92 c HN 0.414 nan 8.230 nan 0.000 0.477 93 D N 0.285 120.580 120.400 -0.175 0.000 2.084 93 D HA -0.131 4.508 4.640 -0.001 0.000 0.194 93 D C 2.274 178.529 176.300 -0.075 0.000 0.990 93 D CA 1.059 54.917 54.000 -0.237 0.000 0.826 93 D CB -0.586 40.120 40.800 -0.157 0.000 0.971 93 D HN 0.492 nan 8.370 nan 0.000 0.453 94 R N 0.631 121.068 120.500 -0.106 0.000 2.103 94 R HA -0.115 4.224 4.340 -0.001 0.000 0.242 94 R C 2.295 178.554 176.300 -0.067 0.000 1.142 94 R CA 1.065 57.131 56.100 -0.057 0.000 0.960 94 R CB -0.404 29.851 30.300 -0.075 0.000 0.858 94 R HN 0.199 nan 8.270 nan 0.000 0.439 95 L N 0.128 121.294 121.223 -0.096 0.000 2.217 95 L HA -0.021 4.318 4.340 -0.001 0.000 0.211 95 L C 2.657 179.424 176.870 -0.172 0.000 1.107 95 L CA 0.904 55.681 54.840 -0.104 0.000 0.783 95 L CB -0.382 41.622 42.059 -0.091 0.000 0.919 95 L HN 0.357 nan 8.230 nan 0.000 0.442 96 A N 0.015 122.690 122.820 -0.242 0.000 1.929 96 A HA -0.043 4.276 4.320 -0.001 0.000 0.216 96 A C 2.525 179.627 177.584 -0.803 0.000 1.176 96 A CA 1.346 53.054 52.037 -0.548 0.000 0.628 96 A CB -0.456 18.184 19.000 -0.600 0.000 0.816 96 A HN 0.354 nan 8.150 nan 0.000 0.444 97 A N 0.057 122.666 122.820 -0.352 0.000 1.930 97 A HA -0.051 4.268 4.320 -0.001 0.000 0.217 97 A C 2.078 179.594 177.584 -0.113 0.000 1.175 97 A CA 1.474 53.391 52.037 -0.201 0.000 0.627 97 A CB -0.561 18.431 19.000 -0.013 0.000 0.815 97 A HN 0.482 nan 8.150 nan 0.000 0.443 98 I N -1.136 119.378 120.570 -0.095 0.000 2.252 98 I HA -0.268 3.901 4.170 -0.001 0.000 0.245 98 I C 2.665 178.770 176.117 -0.020 0.000 1.102 98 I CA 1.085 62.364 61.300 -0.035 0.000 1.385 98 I CB -0.399 37.582 38.000 -0.031 0.000 1.064 98 I HN 0.530 nan 8.210 nan 0.000 0.414 99 c N 0.890 119.443 118.600 -0.077 0.000 2.432 99 c HA -0.204 4.366 4.570 -0.001 0.000 0.277 99 c C 2.838 177.015 174.090 0.146 0.000 1.249 99 c CA 0.644 56.969 56.329 -0.007 0.000 1.725 99 c CB -1.038 41.429 42.510 -0.071 0.000 2.028 99 c HN 0.431 nan 8.230 nan 0.000 0.477 100 F N 1.933 121.887 119.950 0.006 0.000 2.154 100 F HA -0.064 4.463 4.527 -0.001 0.000 0.301 100 F C 2.617 178.451 175.800 0.057 0.000 1.087 100 F CA 1.219 59.229 58.000 0.016 0.000 1.274 100 F CB -1.644 37.201 39.000 -0.260 0.000 1.009 100 F HN 0.319 nan 8.300 nan 0.000 0.485 101 A N -0.300 122.638 122.820 0.196 0.000 2.019 101 A HA 0.046 4.365 4.320 -0.001 0.000 0.219 101 A C 2.425 180.079 177.584 0.116 0.000 1.164 101 A CA 1.658 53.774 52.037 0.131 0.000 0.644 101 A CB -1.218 17.829 19.000 0.078 0.000 0.805 101 A HN 0.389 nan 8.150 nan 0.000 0.449 102 G N -1.768 107.100 108.800 0.112 0.000 3.159 102 G HA2 0.467 4.426 3.960 -0.001 0.000 0.232 102 G HA3 0.467 4.426 3.960 -0.001 0.000 0.232 102 G C 0.336 175.298 174.900 0.103 0.000 1.116 102 G CA 0.657 45.811 45.100 0.090 0.000 0.767 102 G HN 0.721 nan 8.290 nan 0.000 0.547 103 A N 1.740 124.645 122.820 0.142 0.000 2.292 103 A HA 0.744 5.063 4.320 -0.001 0.000 0.319 103 A C -2.243 175.420 177.584 0.132 0.000 1.206 103 A CA -1.398 50.722 52.037 0.139 0.000 0.835 103 A CB 1.107 20.215 19.000 0.180 0.000 1.164 103 A HN 0.124 nan 8.150 nan 0.000 0.505 104 P HA 0.109 nan 4.420 nan 0.000 0.275 104 P C -1.318 176.032 177.300 0.082 0.000 1.228 104 P CA 0.087 63.245 63.100 0.096 0.000 0.786 104 P CB 0.486 32.231 31.700 0.075 0.000 0.927 105 Y N 2.733 123.006 120.300 -0.045 0.000 2.385 105 Y HA 0.252 4.801 4.550 -0.001 0.000 0.341 105 Y C 0.277 176.188 175.900 0.019 0.000 0.965 105 Y CA -0.595 57.423 58.100 -0.136 0.000 1.180 105 Y CB 0.458 38.753 38.460 -0.275 0.000 1.139 105 Y HN 0.286 nan 8.280 nan 0.000 0.502 106 N N 5.358 123.993 118.700 -0.108 0.000 2.420 106 N HA 0.035 4.774 4.740 -0.001 0.000 0.249 106 N C 0.461 175.959 175.510 -0.020 0.000 1.033 106 N CA 0.092 53.146 53.050 0.007 0.000 0.944 106 N CB 0.755 39.253 38.487 0.019 0.000 1.113 106 N HN 0.822 nan 8.380 nan 0.000 0.502 107 D N 2.439 122.895 120.400 0.092 0.000 2.158 107 D HA -0.181 4.458 4.640 -0.001 0.000 0.197 107 D C 0.691 177.029 176.300 0.064 0.000 0.995 107 D CA 1.173 55.262 54.000 0.149 0.000 0.846 107 D CB 0.315 41.191 40.800 0.125 0.000 0.941 107 D HN 0.601 nan 8.370 nan 0.000 0.456 108 N N 0.868 119.558 118.700 -0.017 0.000 2.453 108 N HA -0.077 4.662 4.740 -0.001 0.000 0.183 108 N C 0.836 176.240 175.510 -0.176 0.000 1.041 108 N CA 0.376 53.388 53.050 -0.063 0.000 0.900 108 N CB -0.316 38.139 38.487 -0.052 0.000 0.961 108 N HN 0.396 nan 8.380 nan 0.000 0.443 109 N N -0.447 118.049 118.700 -0.339 0.000 2.322 109 N HA -0.040 4.699 4.740 -0.001 0.000 0.194 109 N C -0.522 174.419 175.510 -0.949 0.000 1.126 109 N CA -0.225 52.424 53.050 -0.669 0.000 0.845 109 N CB 0.223 38.210 38.487 -0.834 0.000 0.976 109 N HN 0.180 nan 8.380 nan 0.000 0.475 110 Y N 2.212 122.168 120.300 -0.574 0.000 2.327 110 Y HA 0.096 4.646 4.550 -0.001 0.000 0.336 110 Y C 0.630 176.427 175.900 -0.171 0.000 1.035 110 Y CA -0.808 57.122 58.100 -0.283 0.000 1.165 110 Y CB 0.210 38.690 38.460 0.033 0.000 1.181 110 Y HN 0.148 nan 8.280 nan 0.000 0.494 111 N N 5.441 123.517 118.700 -1.040 0.000 2.708 111 N HA -0.236 4.504 4.740 -0.001 0.000 0.255 111 N C -0.741 174.557 175.510 -0.354 0.000 1.046 111 N CA 0.499 53.133 53.050 -0.694 0.000 0.715 111 N CB -0.742 37.334 38.487 -0.684 0.000 0.895 111 N HN 0.794 nan 8.380 nan 0.000 0.545 112 I N -2.339 118.040 120.570 -0.319 0.000 3.110 112 I HA 0.370 4.539 4.170 -0.001 0.000 0.314 112 I C 0.411 176.426 176.117 -0.169 0.000 1.020 112 I CA -0.601 60.566 61.300 -0.222 0.000 1.169 112 I CB 0.692 38.554 38.000 -0.229 0.000 1.437 112 I HN -0.017 nan 8.210 nan 0.000 0.595 113 D N 2.154 122.475 120.400 -0.131 0.000 2.374 113 D HA 0.244 4.883 4.640 -0.001 0.000 0.240 113 D C 1.089 177.326 176.300 -0.105 0.000 1.229 113 D CA -0.097 53.842 54.000 -0.103 0.000 0.895 113 D CB 0.539 41.291 40.800 -0.080 0.000 1.046 113 D HN 0.540 nan 8.370 nan 0.000 0.498 114 L N 3.324 124.483 121.223 -0.107 0.000 1.971 114 L HA -0.212 4.127 4.340 -0.001 0.000 0.215 114 L C 2.499 179.318 176.870 -0.085 0.000 1.072 114 L CA 1.102 55.878 54.840 -0.106 0.000 0.758 114 L CB -0.481 41.519 42.059 -0.098 0.000 0.889 114 L HN 0.484 nan 8.230 nan 0.000 0.433 115 K N 0.042 120.401 120.400 -0.067 0.000 2.001 115 K HA -0.243 4.076 4.320 -0.001 0.000 0.214 115 K C 2.177 178.746 176.600 -0.051 0.000 1.050 115 K CA 1.838 58.094 56.287 -0.052 0.000 0.934 115 K CB -0.308 32.167 32.500 -0.042 0.000 0.718 115 K HN 0.330 nan 8.250 nan 0.000 0.443 116 A N 1.427 124.214 122.820 -0.054 0.000 1.883 116 A HA -0.163 4.157 4.320 -0.001 0.000 0.217 116 A C 1.926 179.478 177.584 -0.054 0.000 1.186 116 A CA 1.416 53.423 52.037 -0.050 0.000 0.624 116 A CB -0.251 18.718 19.000 -0.051 0.000 0.822 116 A HN 0.263 nan 8.150 nan 0.000 0.444 117 R N -1.728 118.730 120.500 -0.070 0.000 2.312 117 R HA 0.161 4.500 4.340 -0.001 0.000 0.205 117 R C -0.580 175.674 176.300 -0.076 0.000 0.904 117 R CA 0.207 56.263 56.100 -0.074 0.000 1.052 117 R CB -0.023 30.222 30.300 -0.093 0.000 1.014 117 R HN 0.508 nan 8.270 nan 0.000 0.503 118 c N 1.488 120.040 118.600 -0.081 0.000 2.396 118 c HA 0.409 4.979 4.570 -0.001 0.000 0.321 118 c C 0.490 174.545 174.090 -0.059 0.000 1.233 118 c CA -1.128 55.148 56.329 -0.088 0.000 1.440 118 c CB 1.711 44.133 42.510 -0.146 0.000 2.110 118 c HN 0.326 nan 8.230 nan 0.000 0.473 119 Q N 0.000 119.779 119.800 -0.035 0.000 2.315 119 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 119 Q CA 0.000 55.794 55.803 -0.014 0.000 1.022 119 Q CB 0.000 28.742 28.738 0.006 0.000 1.108 119 Q HN 0.000 nan 8.270 nan 0.000 0.481