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 3fc9_1_A DATA FIRST_RESID 1 DATA SEQUENCE LQRTLVLIKP DAFERSLVAE IMGRIEKKNF KIVSMKFWSK APRNLIEQHY DATA SEQUENCE KEHSEQSYFN DLCDFMVSGP IISIVYEGTD AISKIRRLQG NTNPLASAPG DATA SEQUENCE TIRGDLANDI RENLIHASDS EDSAVDEISI WFPE 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.907 176.870 0.062 0.000 1.165 1 L CA 0.000 54.877 54.840 0.062 0.000 0.813 1 L CB 0.000 42.088 42.059 0.048 0.000 0.961 2 Q N 1.743 121.586 119.800 0.073 0.000 2.286 2 Q HA 0.762 5.102 4.340 0.000 0.000 0.250 2 Q C -0.885 175.154 176.000 0.065 0.000 1.021 2 Q CA -1.114 54.725 55.803 0.059 0.000 0.930 2 Q CB 1.894 30.661 28.738 0.048 0.000 1.266 2 Q HN 0.517 nan 8.270 nan 0.000 0.491 3 R N -0.222 120.308 120.500 0.049 0.000 2.599 3 R HA 0.566 4.907 4.340 0.000 0.000 0.295 3 R C -1.019 175.307 176.300 0.043 0.000 0.963 3 R CA -0.511 55.616 56.100 0.046 0.000 0.883 3 R CB 2.380 32.697 30.300 0.028 0.000 1.171 3 R HN 0.705 nan 8.270 nan 0.000 0.450 4 T N 1.646 116.228 114.554 0.046 0.000 2.916 4 T HA 0.490 4.840 4.350 0.000 0.000 0.292 4 T C -1.476 173.283 174.700 0.097 0.000 1.055 4 T CA -0.729 61.405 62.100 0.056 0.000 1.009 4 T CB 1.297 70.168 68.868 0.005 0.000 1.118 4 T HN 0.358 nan 8.240 nan 0.000 0.497 5 L N 4.629 125.940 121.223 0.146 0.000 2.265 5 L HA 0.736 5.076 4.340 0.000 0.000 0.289 5 L C -0.968 176.040 176.870 0.229 0.000 1.033 5 L CA -0.315 54.646 54.840 0.200 0.000 0.814 5 L CB 0.886 43.123 42.059 0.297 0.000 1.203 5 L HN 0.453 nan 8.230 nan 0.000 0.423 6 V N 6.220 126.243 119.914 0.182 0.000 2.532 6 V HA 0.445 4.565 4.120 0.000 0.000 0.295 6 V C 0.019 176.161 176.094 0.079 0.000 1.041 6 V CA -0.627 61.787 62.300 0.189 0.000 0.926 6 V CB 1.785 33.761 31.823 0.255 0.000 0.992 6 V HN 0.586 nan 8.190 nan 0.000 0.457 7 L N 5.018 126.291 121.223 0.084 0.000 2.341 7 L HA 0.555 4.895 4.340 0.000 0.000 0.278 7 L C -0.780 176.102 176.870 0.019 0.000 1.005 7 L CA -0.658 54.119 54.840 -0.105 0.000 0.818 7 L CB 1.878 43.754 42.059 -0.305 0.000 1.259 7 L HN 0.403 nan 8.230 nan 0.000 0.418 8 I N 3.405 123.994 120.570 0.032 0.000 2.315 8 I HA 0.286 4.456 4.170 0.000 0.000 0.291 8 I C 0.266 176.479 176.117 0.160 0.000 1.006 8 I CA -0.419 60.948 61.300 0.112 0.000 1.265 8 I CB 1.222 39.305 38.000 0.139 0.000 1.387 8 I HN 0.549 nan 8.210 nan 0.000 0.475 9 K N 7.368 127.857 120.400 0.149 0.000 2.087 9 K HA 0.331 4.651 4.320 0.000 0.000 0.255 9 K C -1.603 175.106 176.600 0.183 0.000 0.988 9 K CA -1.414 54.934 56.287 0.101 0.000 0.915 9 K CB 0.931 33.530 32.500 0.165 0.000 1.043 9 K HN 0.182 nan 8.250 nan 0.000 0.457 10 P HA -0.229 nan 4.420 nan 0.000 0.217 10 P C 0.459 177.883 177.300 0.208 0.000 1.148 10 P CA 1.343 64.448 63.100 0.008 0.000 0.828 10 P CB 0.083 31.588 31.700 -0.325 0.000 0.783 11 D N -0.257 120.307 120.400 0.273 0.000 2.218 11 D HA -0.137 4.503 4.640 0.000 0.000 0.204 11 D C 1.730 178.150 176.300 0.199 0.000 0.976 11 D CA 1.398 55.572 54.000 0.291 0.000 0.853 11 D CB -1.011 39.998 40.800 0.349 0.000 0.939 11 D HN 0.127 nan 8.370 nan 0.000 0.481 12 A N 0.143 123.075 122.820 0.188 0.000 1.933 12 A HA -0.053 4.267 4.320 0.000 0.000 0.218 12 A C 1.993 179.558 177.584 -0.031 0.000 1.175 12 A CA 0.877 52.940 52.037 0.042 0.000 0.628 12 A CB -0.967 18.011 19.000 -0.035 0.000 0.814 12 A HN 0.200 nan 8.150 nan 0.000 0.444 13 F N -0.279 119.707 119.950 0.059 0.000 2.234 13 F HA -0.012 4.515 4.527 0.000 0.000 0.296 13 F C 2.335 178.169 175.800 0.056 0.000 1.089 13 F CA 1.421 59.459 58.000 0.064 0.000 1.343 13 F CB -0.296 38.747 39.000 0.072 0.000 1.040 13 F HN 0.331 nan 8.300 nan 0.000 0.498 14 E N 1.065 121.406 120.200 0.235 0.000 2.047 14 E HA -0.158 4.192 4.350 0.000 0.000 0.191 14 E C 1.750 178.410 176.600 0.100 0.000 0.987 14 E CA 1.450 57.940 56.400 0.150 0.000 0.799 14 E CB -0.141 29.642 29.700 0.139 0.000 0.752 14 E HN 0.265 nan 8.360 nan 0.000 0.449 15 R N -0.164 120.386 120.500 0.083 0.000 2.334 15 R HA 0.246 4.586 4.340 0.000 0.000 0.220 15 R C -0.030 176.283 176.300 0.021 0.000 0.917 15 R CA 0.620 56.749 56.100 0.048 0.000 1.073 15 R CB 0.167 30.493 30.300 0.044 0.000 1.056 15 R HN -0.024 nan 8.270 nan 0.000 0.506 16 S N 0.618 116.325 115.700 0.013 0.000 3.682 16 S HA -0.130 4.340 4.470 0.000 0.000 0.354 16 S C 0.436 175.005 174.600 -0.052 0.000 1.034 16 S CA 0.451 58.637 58.200 -0.023 0.000 1.084 16 S CB -1.257 61.942 63.200 -0.002 0.000 0.903 16 S HN 0.413 nan 8.310 nan 0.000 0.470 17 L N -0.449 120.730 121.223 -0.074 0.000 2.769 17 L HA 0.169 4.509 4.340 0.000 0.000 0.240 17 L C 1.838 178.641 176.870 -0.112 0.000 1.163 17 L CA -0.058 54.742 54.840 -0.067 0.000 0.962 17 L CB 0.221 42.260 42.059 -0.033 0.000 1.258 17 L HN 0.316 nan 8.230 nan 0.000 0.513 18 V N 0.521 120.310 119.914 -0.208 0.000 2.295 18 V HA -0.307 3.813 4.120 0.000 0.000 0.246 18 V C 2.696 178.712 176.094 -0.130 0.000 1.049 18 V CA 2.184 64.321 62.300 -0.272 0.000 1.024 18 V CB -0.637 30.866 31.823 -0.534 0.000 0.648 18 V HN 0.561 nan 8.190 nan 0.000 0.447 19 A N -0.075 122.688 122.820 -0.096 0.000 1.929 19 A HA -0.192 4.128 4.320 0.000 0.000 0.216 19 A C 2.184 179.753 177.584 -0.026 0.000 1.176 19 A CA 1.694 53.704 52.037 -0.045 0.000 0.628 19 A CB -0.465 18.513 19.000 -0.037 0.000 0.816 19 A HN 0.562 nan 8.150 nan 0.000 0.444 20 E N 0.598 120.778 120.200 -0.033 0.000 2.085 20 E HA -0.180 4.170 4.350 0.000 0.000 0.194 20 E C 1.659 178.250 176.600 -0.014 0.000 0.994 20 E CA 1.741 58.129 56.400 -0.020 0.000 0.801 20 E CB -0.380 29.307 29.700 -0.021 0.000 0.743 20 E HN 0.650 nan 8.360 nan 0.000 0.453 21 I N -0.266 120.292 120.570 -0.019 0.000 2.133 21 I HA -0.259 3.911 4.170 0.000 0.000 0.238 21 I C 2.555 178.678 176.117 0.010 0.000 1.074 21 I CA 1.321 62.617 61.300 -0.007 0.000 1.342 21 I CB -0.326 37.670 38.000 -0.007 0.000 1.053 21 I HN 0.186 nan 8.210 nan 0.000 0.404 22 M N 0.523 120.142 119.600 0.033 0.000 2.195 22 M HA -0.161 4.319 4.480 0.000 0.000 0.260 22 M C 2.232 178.567 176.300 0.059 0.000 1.066 22 M CA 1.910 57.263 55.300 0.088 0.000 1.089 22 M CB -0.796 31.869 32.600 0.108 0.000 1.377 22 M HN 0.401 nan 8.290 nan 0.000 0.411 23 G N -0.069 108.747 108.800 0.027 0.000 2.422 23 G HA2 -0.172 3.788 3.960 0.000 0.000 0.218 23 G HA3 -0.172 3.788 3.960 0.000 0.000 0.218 23 G C 1.642 176.547 174.900 0.008 0.000 1.140 23 G CA 0.456 45.567 45.100 0.019 0.000 0.775 23 G HN 0.384 nan 8.290 nan 0.000 0.545 24 R N -0.311 120.188 120.500 -0.001 0.000 2.090 24 R HA 0.146 4.486 4.340 0.000 0.000 0.228 24 R C 2.477 178.772 176.300 -0.010 0.000 1.110 24 R CA 0.790 56.886 56.100 -0.007 0.000 0.973 24 R CB -0.256 30.037 30.300 -0.011 0.000 0.869 24 R HN 0.378 nan 8.270 nan 0.000 0.440 25 I N 0.284 120.825 120.570 -0.049 0.000 2.353 25 I HA -0.211 3.959 4.170 0.000 0.000 0.248 25 I C 2.466 178.580 176.117 -0.006 0.000 1.119 25 I CA 1.132 62.369 61.300 -0.106 0.000 1.417 25 I CB -0.194 37.521 38.000 -0.475 0.000 1.078 25 I HN 0.247 nan 8.210 nan 0.000 0.421 26 E N 1.536 121.746 120.200 0.018 0.000 2.047 26 E HA -0.244 4.106 4.350 0.000 0.000 0.191 26 E C 2.091 178.702 176.600 0.018 0.000 0.987 26 E CA 1.235 57.668 56.400 0.056 0.000 0.799 26 E CB 0.097 29.839 29.700 0.070 0.000 0.752 26 E HN 0.302 nan 8.360 nan 0.000 0.449 27 K N 0.255 120.658 120.400 0.006 0.000 2.362 27 K HA -0.113 4.207 4.320 0.000 0.000 0.200 27 K C 1.825 178.404 176.600 -0.035 0.000 1.046 27 K CA 0.753 57.033 56.287 -0.012 0.000 0.952 27 K CB 0.060 32.556 32.500 -0.008 0.000 0.753 27 K HN -0.059 nan 8.250 nan 0.000 0.466 28 K N 0.341 120.722 120.400 -0.032 0.000 2.404 28 K HA -0.006 4.314 4.320 0.000 0.000 0.194 28 K C -0.019 176.410 176.600 -0.285 0.000 1.023 28 K CA 0.304 56.536 56.287 -0.091 0.000 1.094 28 K CB 0.044 32.560 32.500 0.027 0.000 0.841 28 K HN 0.146 nan 8.250 nan 0.000 0.523 29 N N -1.062 117.520 118.700 -0.197 0.000 2.967 29 N HA -0.166 4.574 4.740 0.000 0.000 0.241 29 N C -1.052 174.293 175.510 -0.276 0.000 0.983 29 N CA -0.119 52.794 53.050 -0.229 0.000 0.918 29 N CB -0.981 37.353 38.487 -0.254 0.000 1.109 29 N HN 0.025 nan 8.380 nan 0.000 0.567 30 F N 1.851 121.783 119.950 -0.029 0.000 2.443 30 F HA 0.303 4.830 4.527 -0.000 0.000 0.353 30 F C 1.038 176.916 175.800 0.129 0.000 1.101 30 F CA 0.013 58.019 58.000 0.010 0.000 1.226 30 F CB 0.665 39.601 39.000 -0.108 0.000 1.140 30 F HN -0.230 nan 8.300 nan 0.000 0.557 31 K N 4.177 124.780 120.400 0.340 0.000 2.130 31 K HA 0.439 4.759 4.320 0.000 0.000 0.268 31 K C -0.349 176.404 176.600 0.255 0.000 0.983 31 K CA -0.539 55.896 56.287 0.246 0.000 0.893 31 K CB 1.915 34.490 32.500 0.125 0.000 1.066 31 K HN 0.573 nan 8.250 nan 0.000 0.450 32 I N 2.667 123.313 120.570 0.126 0.000 2.436 32 I HA -0.074 4.096 4.170 0.000 0.000 0.289 32 I C 1.458 177.527 176.117 -0.081 0.000 1.083 32 I CA -0.083 61.163 61.300 -0.091 0.000 1.372 32 I CB 0.706 38.639 38.000 -0.112 0.000 1.408 32 I HN 0.283 nan 8.210 nan 0.000 0.516 33 V N 4.809 124.642 119.914 -0.136 0.000 2.685 33 V HA 0.054 4.174 4.120 0.000 0.000 0.244 33 V C 0.674 176.663 176.094 -0.176 0.000 1.054 33 V CA 1.180 63.408 62.300 -0.119 0.000 1.076 33 V CB 0.514 32.273 31.823 -0.108 0.000 0.725 33 V HN 0.787 nan 8.190 nan 0.000 0.467 34 S N -0.477 115.054 115.700 -0.281 0.000 2.547 34 S HA 0.722 5.192 4.470 0.000 0.000 0.270 34 S C -0.918 173.539 174.600 -0.240 0.000 1.150 34 S CA -0.427 57.586 58.200 -0.311 0.000 0.850 34 S CB 2.494 65.305 63.200 -0.649 0.000 1.118 34 S HN 0.273 nan 8.310 nan 0.000 0.461 35 M N 2.421 122.039 119.600 0.031 0.000 2.307 35 M HA 0.486 4.966 4.480 0.000 0.000 0.279 35 M C -2.413 174.028 176.300 0.236 0.000 1.080 35 M CA -0.277 55.118 55.300 0.158 0.000 0.964 35 M CB 1.593 34.208 32.600 0.025 0.000 1.825 35 M HN 0.591 nan 8.290 nan 0.000 0.489 36 K N 3.502 124.054 120.400 0.253 0.000 2.427 36 K HA 0.528 4.848 4.320 0.000 0.000 0.252 36 K C -2.088 174.458 176.600 -0.089 0.000 0.931 36 K CA -0.575 55.706 56.287 -0.010 0.000 0.793 36 K CB 2.162 34.542 32.500 -0.200 0.000 1.211 36 K HN 0.671 nan 8.250 nan 0.000 0.426 37 F N 3.654 123.406 119.950 -0.331 0.000 2.415 37 F HA 0.450 4.977 4.527 0.000 0.000 0.348 37 F C -1.480 174.055 175.800 -0.442 0.000 1.119 37 F CA -0.504 57.359 58.000 -0.229 0.000 1.069 37 F CB 0.662 39.603 39.000 -0.098 0.000 1.124 37 F HN 0.438 nan 8.300 nan 0.000 0.472 38 W N 5.392 126.141 121.300 -0.918 0.000 2.362 38 W HA 0.343 5.003 4.660 0.000 0.000 0.316 38 W C 1.004 176.897 176.519 -1.044 0.000 1.024 38 W CA -0.649 56.261 57.345 -0.724 0.000 1.270 38 W CB 1.453 30.679 29.460 -0.389 0.000 1.273 38 W HN 0.624 nan 8.180 nan 0.000 0.424 39 S N 1.228 116.603 115.700 -0.542 0.000 2.399 39 S HA -0.103 4.367 4.470 0.000 0.000 0.231 39 S C 0.592 175.052 174.600 -0.234 0.000 1.022 39 S CA 0.881 58.878 58.200 -0.338 0.000 0.983 39 S CB 0.130 63.313 63.200 -0.028 0.000 0.803 39 S HN 0.481 nan 8.310 nan 0.000 0.480 40 K N 0.669 120.994 120.400 -0.125 0.000 2.695 40 K HA 0.545 4.865 4.320 0.000 0.000 0.255 40 K C -1.157 175.416 176.600 -0.044 0.000 1.016 40 K CA -0.379 55.845 56.287 -0.106 0.000 0.928 40 K CB 1.554 34.008 32.500 -0.076 0.000 1.235 40 K HN 0.255 nan 8.250 nan 0.000 0.467 41 A N 4.753 127.498 122.820 -0.124 0.000 2.511 41 A HA 0.276 4.596 4.320 0.000 0.000 0.242 41 A C -2.265 175.206 177.584 -0.189 0.000 1.069 41 A CA -0.729 51.171 52.037 -0.228 0.000 0.763 41 A CB -0.413 18.392 19.000 -0.325 0.000 1.001 41 A HN 0.451 nan 8.150 nan 0.000 0.498 42 P HA 0.092 nan 4.420 nan 0.000 0.263 42 P C 0.794 177.966 177.300 -0.213 0.000 1.195 42 P CA -0.038 62.957 63.100 -0.175 0.000 0.762 42 P CB 0.463 32.055 31.700 -0.181 0.000 0.799 43 R N 4.178 124.591 120.500 -0.144 0.000 2.159 43 R HA -0.210 4.130 4.340 0.000 0.000 0.237 43 R C 1.880 178.101 176.300 -0.131 0.000 1.131 43 R CA 1.447 57.471 56.100 -0.126 0.000 0.982 43 R CB -0.274 29.976 30.300 -0.083 0.000 0.868 43 R HN 0.543 nan 8.270 nan 0.000 0.453 44 N N 0.419 119.032 118.700 -0.145 0.000 2.084 44 N HA -0.171 4.569 4.740 0.000 0.000 0.190 44 N C 1.770 177.143 175.510 -0.229 0.000 1.030 44 N CA 1.187 54.151 53.050 -0.143 0.000 0.849 44 N CB -0.013 38.396 38.487 -0.129 0.000 1.012 44 N HN 0.227 nan 8.380 nan 0.000 0.423 45 L N 0.805 121.796 121.223 -0.387 0.000 2.083 45 L HA -0.137 4.203 4.340 0.000 0.000 0.209 45 L C 2.353 178.902 176.870 -0.535 0.000 1.083 45 L CA 0.540 54.982 54.840 -0.663 0.000 0.752 45 L CB -0.318 41.039 42.059 -1.171 0.000 0.899 45 L HN 0.254 nan 8.230 nan 0.000 0.433 46 I N 0.029 120.405 120.570 -0.323 0.000 2.252 46 I HA -0.215 3.955 4.170 0.000 0.000 0.245 46 I C 2.429 178.560 176.117 0.023 0.000 1.102 46 I CA 1.455 62.682 61.300 -0.122 0.000 1.385 46 I CB -0.828 37.117 38.000 -0.090 0.000 1.064 46 I HN 0.333 nan 8.210 nan 0.000 0.414 47 E N 0.070 120.283 120.200 0.021 0.000 2.077 47 E HA -0.228 4.122 4.350 0.000 0.000 0.193 47 E C 2.200 178.907 176.600 0.179 0.000 0.989 47 E CA 0.870 57.386 56.400 0.192 0.000 0.800 47 E CB 0.058 29.857 29.700 0.165 0.000 0.746 47 E HN 0.380 nan 8.360 nan 0.000 0.452 48 Q N -0.056 119.751 119.800 0.013 0.000 2.014 48 Q HA -0.237 4.103 4.340 0.000 0.000 0.207 48 Q C 2.112 178.113 176.000 0.001 0.000 0.993 48 Q CA 1.880 57.662 55.803 -0.035 0.000 0.850 48 Q CB -0.734 27.904 28.738 -0.167 0.000 0.916 48 Q HN 0.491 nan 8.270 nan 0.000 0.417 49 H N -1.234 117.739 119.070 -0.161 0.000 2.422 49 H HA -0.132 4.424 4.556 0.000 0.000 0.298 49 H C 0.527 175.786 175.328 -0.115 0.000 1.098 49 H CA 1.471 57.408 56.048 -0.186 0.000 1.315 49 H CB 0.002 29.621 29.762 -0.238 0.000 1.382 49 H HN 0.262 nan 8.280 nan 0.000 0.523 50 Y N 0.566 121.005 120.300 0.231 0.000 2.720 50 Y HA 0.099 4.649 4.550 0.000 0.000 0.277 50 Y C 1.593 177.727 175.900 0.389 0.000 1.144 50 Y CA -0.602 57.679 58.100 0.302 0.000 1.221 50 Y CB 0.442 39.091 38.460 0.315 0.000 1.163 50 Y HN 0.290 nan 8.280 nan 0.000 0.537 51 K N -0.011 120.591 120.400 0.337 0.000 2.063 51 K HA -0.247 4.073 4.320 0.000 0.000 0.208 51 K C 0.986 177.645 176.600 0.099 0.000 1.048 51 K CA 2.017 58.403 56.287 0.164 0.000 0.928 51 K CB -0.334 32.206 32.500 0.068 0.000 0.713 51 K HN 0.391 nan 8.250 nan 0.000 0.442 52 E N 0.364 120.662 120.200 0.163 0.000 2.333 52 E HA -0.167 4.183 4.350 0.000 0.000 0.200 52 E C 1.387 177.961 176.600 -0.044 0.000 1.010 52 E CA 1.014 57.443 56.400 0.048 0.000 0.841 52 E CB -0.109 29.619 29.700 0.047 0.000 0.757 52 E HN 0.553 nan 8.360 nan 0.000 0.508 53 H N -1.345 117.768 119.070 0.071 0.000 2.652 53 H HA 0.121 4.677 4.556 0.000 0.000 0.274 53 H C 2.038 177.200 175.328 -0.277 0.000 1.021 53 H CA 0.624 56.699 56.048 0.044 0.000 1.187 53 H CB 0.618 30.562 29.762 0.304 0.000 1.505 53 H HN 0.148 nan 8.280 nan 0.000 0.530 54 S N 0.947 116.330 115.700 -0.529 0.000 2.440 54 S HA -0.151 4.319 4.470 0.000 0.000 0.238 54 S C 1.544 175.708 174.600 -0.726 0.000 1.010 54 S CA 1.044 58.443 58.200 -1.335 0.000 0.972 54 S CB 0.055 62.723 63.200 -0.886 0.000 0.774 54 S HN 0.321 nan 8.310 nan 0.000 0.501 55 E N 0.866 120.836 120.200 -0.384 0.000 2.299 55 E HA 0.138 4.488 4.350 0.000 0.000 0.193 55 E C 0.568 177.039 176.600 -0.215 0.000 0.998 55 E CA 0.282 56.536 56.400 -0.243 0.000 0.851 55 E CB -0.317 29.279 29.700 -0.173 0.000 0.795 55 E HN 0.573 nan 8.360 nan 0.000 0.492 56 Q N 0.809 120.441 119.800 -0.280 0.000 2.474 56 Q HA 0.035 4.375 4.340 0.000 0.000 0.256 56 Q C 1.544 177.354 176.000 -0.318 0.000 1.048 56 Q CA 0.287 55.852 55.803 -0.397 0.000 0.922 56 Q CB 0.603 28.807 28.738 -0.890 0.000 1.288 56 Q HN 0.170 nan 8.270 nan 0.000 0.484 57 S N 0.468 116.007 115.700 -0.268 0.000 2.371 57 S HA -0.186 4.284 4.470 0.000 0.000 0.224 57 S C 1.662 176.239 174.600 -0.038 0.000 1.029 57 S CA 1.483 59.627 58.200 -0.094 0.000 0.978 57 S CB -0.618 62.574 63.200 -0.014 0.000 0.833 57 S HN 0.673 nan 8.310 nan 0.000 0.466 58 Y N 0.146 120.496 120.300 0.083 0.000 2.616 58 Y HA 0.321 4.871 4.550 0.000 0.000 0.296 58 Y C 1.769 177.711 175.900 0.069 0.000 1.154 58 Y CA -0.733 57.398 58.100 0.052 0.000 1.325 58 Y CB -1.124 37.346 38.460 0.017 0.000 1.007 58 Y HN 0.272 nan 8.280 nan 0.000 0.542 59 F N 1.607 121.476 119.950 -0.135 0.000 2.250 59 F HA -0.194 4.333 4.527 0.000 0.000 0.301 59 F C 2.092 177.920 175.800 0.046 0.000 1.077 59 F CA 1.733 59.718 58.000 -0.026 0.000 1.348 59 F CB -0.233 38.707 39.000 -0.100 0.000 1.040 59 F HN 0.197 nan 8.300 nan 0.000 0.509 60 N N 0.001 118.716 118.700 0.024 0.000 2.278 60 N HA -0.140 4.600 4.740 0.000 0.000 0.181 60 N C 1.260 176.732 175.510 -0.064 0.000 1.023 60 N CA 1.207 54.220 53.050 -0.062 0.000 0.862 60 N CB -0.101 38.416 38.487 0.050 0.000 1.003 60 N HN 0.280 nan 8.380 nan 0.000 0.431 61 D N 1.424 121.830 120.400 0.010 0.000 2.178 61 D HA -0.140 4.500 4.640 0.000 0.000 0.201 61 D C 2.024 178.348 176.300 0.041 0.000 0.980 61 D CA 0.350 54.367 54.000 0.028 0.000 0.842 61 D CB -0.142 40.683 40.800 0.042 0.000 0.948 61 D HN 0.212 nan 8.370 nan 0.000 0.472 62 L N 0.884 122.120 121.223 0.021 0.000 1.989 62 L HA -0.174 4.166 4.340 0.000 0.000 0.211 62 L C 2.301 179.177 176.870 0.009 0.000 1.071 62 L CA 1.706 56.558 54.840 0.020 0.000 0.749 62 L CB -0.737 41.292 42.059 -0.049 0.000 0.890 62 L HN 0.022 nan 8.230 nan 0.000 0.431 63 C N -0.078 119.117 119.300 -0.175 0.000 2.429 63 C HA -0.134 4.326 4.460 0.000 0.000 0.277 63 C C 2.358 177.299 174.990 -0.082 0.000 1.262 63 C CA 0.697 59.607 59.018 -0.179 0.000 1.733 63 C CB -1.156 26.369 27.740 -0.358 0.000 2.010 63 C HN 0.621 nan 8.230 nan 0.000 0.483 64 D N 0.241 120.615 120.400 -0.043 0.000 2.103 64 D HA -0.183 4.457 4.640 0.000 0.000 0.190 64 D C 1.737 178.056 176.300 0.032 0.000 0.997 64 D CA 1.374 55.372 54.000 -0.004 0.000 0.833 64 D CB -0.773 40.040 40.800 0.023 0.000 0.961 64 D HN 0.553 nan 8.370 nan 0.000 0.447 65 F N 0.958 120.877 119.950 -0.052 0.000 2.063 65 F HA -0.289 4.238 4.527 0.000 0.000 0.298 65 F C 2.222 178.001 175.800 -0.036 0.000 1.109 65 F CA 1.502 59.480 58.000 -0.036 0.000 1.212 65 F CB -0.091 38.890 39.000 -0.032 0.000 0.973 65 F HN -0.148 nan 8.300 nan 0.000 0.480 66 M N 0.606 120.023 119.600 -0.305 0.000 2.446 66 M HA -0.075 4.405 4.480 0.000 0.000 0.263 66 M C 1.916 178.013 176.300 -0.338 0.000 1.066 66 M CA 1.364 56.417 55.300 -0.411 0.000 1.087 66 M CB -1.256 31.266 32.600 -0.129 0.000 1.406 66 M HN 0.371 nan 8.290 nan 0.000 0.459 67 V N -2.997 116.774 119.914 -0.239 0.000 3.578 67 V HA 0.152 4.272 4.120 0.000 0.000 0.290 67 V C 1.795 177.788 176.094 -0.168 0.000 1.376 67 V CA 0.765 62.951 62.300 -0.190 0.000 1.083 67 V CB -0.680 31.063 31.823 -0.133 0.000 0.911 67 V HN 0.415 nan 8.190 nan 0.000 0.433 68 S N 0.148 115.740 115.700 -0.180 0.000 2.555 68 S HA 0.456 4.926 4.470 0.000 0.000 0.230 68 S C 0.936 175.464 174.600 -0.120 0.000 0.978 68 S CA 0.714 58.849 58.200 -0.108 0.000 0.934 68 S CB -0.320 62.857 63.200 -0.038 0.000 0.766 68 S HN 1.323 nan 8.310 nan 0.000 0.533 69 G N 0.206 108.888 108.800 -0.197 0.000 2.548 69 G HA2 0.565 4.525 3.960 0.000 0.000 0.301 69 G HA3 0.565 4.525 3.960 0.000 0.000 0.301 69 G C -3.602 171.099 174.900 -0.332 0.000 1.349 69 G CA -1.295 43.683 45.100 -0.202 0.000 0.792 69 G HN 0.078 nan 8.290 nan 0.000 0.481 70 P HA 0.539 nan 4.420 nan 0.000 0.272 70 P C -0.358 176.431 177.300 -0.851 0.000 1.240 70 P CA -0.252 62.374 63.100 -0.790 0.000 0.791 70 P CB 0.864 31.906 31.700 -1.097 0.000 0.978 71 I N -2.728 117.451 120.570 -0.652 0.000 2.913 71 I HA 0.594 4.764 4.170 0.000 0.000 0.302 71 I C -1.375 174.705 176.117 -0.062 0.000 1.246 71 I CA -1.195 59.949 61.300 -0.260 0.000 1.010 71 I CB 2.208 40.045 38.000 -0.272 0.000 1.259 71 I HN 0.083 nan 8.210 nan 0.000 0.434 72 I N 3.456 124.136 120.570 0.184 0.000 2.433 72 I HA 0.405 4.575 4.170 0.000 0.000 0.292 72 I C -0.165 175.979 176.117 0.045 0.000 1.001 72 I CA -0.549 60.882 61.300 0.219 0.000 1.119 72 I CB 2.288 40.494 38.000 0.344 0.000 1.289 72 I HN 0.787 nan 8.210 nan 0.000 0.438 73 S N 7.311 123.041 115.700 0.050 0.000 2.433 73 S HA 0.741 5.211 4.470 0.000 0.000 0.310 73 S C -0.735 173.978 174.600 0.188 0.000 1.097 73 S CA -0.649 57.495 58.200 -0.093 0.000 1.103 73 S CB 0.783 63.739 63.200 -0.406 0.000 0.992 73 S HN 0.445 nan 8.310 nan 0.000 0.469 74 I N 2.641 123.249 120.570 0.064 0.000 2.569 74 I HA 0.464 4.634 4.170 0.000 0.000 0.296 74 I C -0.843 175.175 176.117 -0.165 0.000 1.028 74 I CA -1.331 59.913 61.300 -0.093 0.000 1.082 74 I CB 2.249 40.057 38.000 -0.321 0.000 1.264 74 I HN 0.367 nan 8.210 nan 0.000 0.429 75 V N 6.003 125.714 119.914 -0.338 0.000 2.347 75 V HA 0.343 4.463 4.120 0.000 0.000 0.280 75 V C -0.632 175.283 176.094 -0.299 0.000 1.021 75 V CA -0.504 61.632 62.300 -0.274 0.000 0.847 75 V CB 0.598 32.211 31.823 -0.350 0.000 0.990 75 V HN 0.439 nan 8.190 nan 0.000 0.444 76 Y N 2.478 122.752 120.300 -0.044 0.000 2.453 76 Y HA 0.595 5.145 4.550 0.000 0.000 0.326 76 Y C 0.463 176.368 175.900 0.009 0.000 1.186 76 Y CA -0.538 57.555 58.100 -0.012 0.000 1.200 76 Y CB 1.571 40.006 38.460 -0.043 0.000 1.247 76 Y HN 0.580 nan 8.280 nan 0.000 0.482 77 E N 0.685 121.055 120.200 0.283 0.000 2.263 77 E HA 0.637 4.987 4.350 0.000 0.000 0.268 77 E C -0.960 175.843 176.600 0.338 0.000 0.884 77 E CA -0.476 56.054 56.400 0.216 0.000 0.766 77 E CB 1.569 31.344 29.700 0.126 0.000 1.196 77 E HN 0.865 nan 8.360 nan 0.000 0.416 78 G N 1.532 110.541 108.800 0.350 0.000 2.550 78 G HA2 0.259 4.219 3.960 0.000 0.000 0.293 78 G HA3 0.259 4.219 3.960 0.000 0.000 0.293 78 G C -0.995 174.061 174.900 0.260 0.000 1.402 78 G CA -0.687 44.638 45.100 0.376 0.000 0.784 78 G HN 0.352 nan 8.290 nan 0.000 0.482 79 T N 1.632 116.293 114.554 0.179 0.000 2.870 79 T HA 0.333 4.683 4.350 0.000 0.000 0.300 79 T C -0.008 174.803 174.700 0.185 0.000 0.989 79 T CA 0.676 62.854 62.100 0.129 0.000 1.139 79 T CB 0.593 69.498 68.868 0.062 0.000 0.920 79 T HN 0.583 nan 8.240 nan 0.000 0.537 80 D N 1.120 121.595 120.400 0.124 0.000 2.737 80 D HA -0.240 4.400 4.640 0.000 0.000 0.233 80 D C 1.307 177.671 176.300 0.106 0.000 1.155 80 D CA 0.852 54.912 54.000 0.100 0.000 0.667 80 D CB -1.070 39.781 40.800 0.085 0.000 1.060 80 D HN 0.741 nan 8.370 nan 0.000 0.427 81 A N -0.097 122.789 122.820 0.111 0.000 1.917 81 A HA -0.217 4.103 4.320 0.000 0.000 0.219 81 A C 2.397 179.866 177.584 -0.193 0.000 1.182 81 A CA 1.570 53.554 52.037 -0.088 0.000 0.633 81 A CB -0.374 18.588 19.000 -0.063 0.000 0.819 81 A HN 0.508 nan 8.150 nan 0.000 0.448 82 I N 0.342 120.869 120.570 -0.072 0.000 2.091 82 I HA -0.298 3.872 4.170 0.000 0.000 0.239 82 I C 2.942 179.021 176.117 -0.064 0.000 1.061 82 I CA 1.978 63.242 61.300 -0.061 0.000 1.317 82 I CB -0.549 37.444 38.000 -0.012 0.000 1.031 82 I HN 0.548 nan 8.210 nan 0.000 0.401 83 S N 0.675 116.358 115.700 -0.030 0.000 2.406 83 S HA -0.119 4.351 4.470 0.000 0.000 0.228 83 S C 1.974 176.559 174.600 -0.025 0.000 1.020 83 S CA 0.738 58.928 58.200 -0.017 0.000 0.965 83 S CB -0.211 62.992 63.200 0.007 0.000 0.798 83 S HN 0.371 nan 8.310 nan 0.000 0.488 84 K N 0.803 121.189 120.400 -0.022 0.000 2.062 84 K HA 0.210 4.530 4.320 0.000 0.000 0.205 84 K C 2.006 178.557 176.600 -0.082 0.000 1.051 84 K CA 1.477 57.770 56.287 0.010 0.000 0.941 84 K CB -0.345 32.263 32.500 0.179 0.000 0.719 84 K HN 0.404 nan 8.250 nan 0.000 0.440 85 I N 0.947 121.366 120.570 -0.251 0.000 2.493 85 I HA -0.225 3.945 4.170 0.000 0.000 0.254 85 I C 2.292 178.320 176.117 -0.147 0.000 1.160 85 I CA 0.895 62.026 61.300 -0.281 0.000 1.445 85 I CB -0.156 37.587 38.000 -0.429 0.000 1.086 85 I HN 0.137 nan 8.210 nan 0.000 0.433 86 R N 0.643 121.078 120.500 -0.108 0.000 2.090 86 R HA -0.037 4.303 4.340 0.000 0.000 0.228 86 R C 2.302 178.575 176.300 -0.045 0.000 1.110 86 R CA 0.874 56.931 56.100 -0.071 0.000 0.973 86 R CB -0.178 30.091 30.300 -0.053 0.000 0.869 86 R HN 0.399 nan 8.270 nan 0.000 0.440 87 R N 0.153 120.633 120.500 -0.033 0.000 2.148 87 R HA -0.031 4.309 4.340 0.000 0.000 0.223 87 R C 2.052 178.344 176.300 -0.015 0.000 1.088 87 R CA 0.554 56.646 56.100 -0.015 0.000 0.985 87 R CB -0.172 30.128 30.300 -0.000 0.000 0.880 87 R HN 0.052 nan 8.270 nan 0.000 0.451 88 L N 1.543 122.752 121.223 -0.024 0.000 2.046 88 L HA -0.180 4.160 4.340 0.000 0.000 0.208 88 L C 2.570 179.423 176.870 -0.028 0.000 1.077 88 L CA 1.673 56.499 54.840 -0.023 0.000 0.747 88 L CB -1.037 40.998 42.059 -0.039 0.000 0.896 88 L HN 0.209 nan 8.230 nan 0.000 0.432 89 Q N -0.570 119.206 119.800 -0.040 0.000 2.014 89 Q HA -0.046 4.294 4.340 0.000 0.000 0.207 89 Q C 0.856 176.846 176.000 -0.017 0.000 0.993 89 Q CA 1.426 57.210 55.803 -0.031 0.000 0.850 89 Q CB -0.066 28.646 28.738 -0.043 0.000 0.916 89 Q HN 0.565 nan 8.270 nan 0.000 0.417 90 G N 0.478 109.269 108.800 -0.016 0.000 2.592 90 G HA2 -0.219 3.741 3.960 0.000 0.000 0.684 90 G HA3 -0.219 3.741 3.960 0.000 0.000 0.684 90 G C -1.052 173.844 174.900 -0.007 0.000 1.291 90 G CA -0.191 44.904 45.100 -0.009 0.000 0.891 90 G HN 0.477 nan 8.290 nan 0.000 0.544 91 N N -0.213 118.484 118.700 -0.005 0.000 2.529 91 N HA 0.299 5.039 4.740 0.000 0.000 0.278 91 N C 1.876 177.382 175.510 -0.006 0.000 1.146 91 N CA 0.450 53.498 53.050 -0.003 0.000 0.980 91 N CB 1.007 39.492 38.487 -0.002 0.000 1.124 91 N HN 0.594 nan 8.380 nan 0.000 0.458 92 T N 1.420 115.972 114.554 -0.005 0.000 2.699 92 T HA -0.198 4.152 4.350 0.000 0.000 0.268 92 T C 0.966 175.647 174.700 -0.031 0.000 1.036 92 T CA 0.953 63.043 62.100 -0.017 0.000 1.147 92 T CB -0.345 68.510 68.868 -0.022 0.000 0.862 92 T HN 0.589 nan 8.240 nan 0.000 0.446 93 N N 2.362 121.048 118.700 -0.023 0.000 2.452 93 N HA 0.011 4.751 4.740 0.000 0.000 0.266 93 N C -2.340 173.158 175.510 -0.021 0.000 1.175 93 N CA -1.476 51.560 53.050 -0.025 0.000 0.945 93 N CB 1.421 39.899 38.487 -0.014 0.000 1.063 93 N HN 0.033 nan 8.380 nan 0.000 0.472 94 P HA -0.009 nan 4.420 nan 0.000 0.239 94 P C 0.566 177.857 177.300 -0.015 0.000 1.184 94 P CA 0.821 63.908 63.100 -0.022 0.000 0.760 94 P CB 0.229 31.913 31.700 -0.027 0.000 0.884 95 L N -2.407 118.808 121.223 -0.013 0.000 2.640 95 L HA 0.339 4.679 4.340 0.000 0.000 0.230 95 L C 1.596 178.462 176.870 -0.006 0.000 1.123 95 L CA 0.231 55.065 54.840 -0.009 0.000 0.900 95 L CB -0.042 42.012 42.059 -0.008 0.000 1.146 95 L HN -0.071 nan 8.230 nan 0.000 0.484 96 A N -1.126 121.690 122.820 -0.007 0.000 2.606 96 A HA 0.188 4.508 4.320 0.000 0.000 0.230 96 A C 0.803 178.385 177.584 -0.004 0.000 1.279 96 A CA -0.074 51.961 52.037 -0.004 0.000 1.010 96 A CB 0.309 19.307 19.000 -0.002 0.000 1.271 96 A HN 0.198 nan 8.150 nan 0.000 0.584 97 S N 1.283 116.979 115.700 -0.006 0.000 2.455 97 S HA 0.630 5.100 4.470 0.000 0.000 0.278 97 S C 0.396 174.993 174.600 -0.004 0.000 1.216 97 S CA 0.048 58.245 58.200 -0.005 0.000 1.055 97 S CB 1.013 64.209 63.200 -0.007 0.000 0.939 97 S HN 1.020 nan 8.310 nan 0.000 0.494 98 A N 4.761 127.579 122.820 -0.003 0.000 2.407 98 A HA 0.552 4.872 4.320 0.000 0.000 0.248 98 A C -2.302 175.280 177.584 -0.003 0.000 1.082 98 A CA -1.579 50.456 52.037 -0.003 0.000 0.785 98 A CB -0.610 18.390 19.000 -0.001 0.000 1.020 98 A HN 0.622 nan 8.150 nan 0.000 0.489 99 P HA 0.292 nan 4.420 nan 0.000 0.267 99 P C 1.109 178.408 177.300 -0.002 0.000 1.200 99 P CA 1.685 64.783 63.100 -0.002 0.000 0.772 99 P CB 0.767 32.466 31.700 -0.002 0.000 0.855 100 G N 1.039 109.838 108.800 -0.002 0.000 2.349 100 G HA2 -0.214 3.746 3.960 0.000 0.000 0.213 100 G HA3 -0.214 3.746 3.960 0.000 0.000 0.213 100 G C 0.418 175.316 174.900 -0.002 0.000 1.044 100 G CA 0.247 45.346 45.100 -0.002 0.000 0.633 100 G HN 0.833 nan 8.290 nan 0.000 0.506 101 T N -0.235 114.317 114.554 -0.003 0.000 2.828 101 T HA 0.673 5.023 4.350 0.000 0.000 0.290 101 T C 1.782 176.479 174.700 -0.005 0.000 1.019 101 T CA 0.067 62.164 62.100 -0.005 0.000 1.031 101 T CB 1.402 70.267 68.868 -0.005 0.000 1.001 101 T HN 0.344 nan 8.240 nan 0.000 0.531 102 I N 0.577 121.142 120.570 -0.007 0.000 2.099 102 I HA -0.150 4.020 4.170 0.000 0.000 0.239 102 I C 3.146 179.262 176.117 -0.001 0.000 1.066 102 I CA 1.475 62.772 61.300 -0.005 0.000 1.324 102 I CB -0.345 37.651 38.000 -0.006 0.000 1.037 102 I HN 0.665 nan 8.210 nan 0.000 0.401 103 R N 0.478 120.977 120.500 -0.001 0.000 2.115 103 R HA -0.065 4.275 4.340 0.000 0.000 0.230 103 R C 2.373 178.671 176.300 -0.003 0.000 1.111 103 R CA 1.184 57.284 56.100 0.000 0.000 0.976 103 R CB -0.536 29.764 30.300 -0.001 0.000 0.870 103 R HN 0.480 nan 8.270 nan 0.000 0.445 104 G N 0.716 109.514 108.800 -0.004 0.000 2.408 104 G HA2 -0.216 3.744 3.960 0.000 0.000 0.217 104 G HA3 -0.216 3.744 3.960 0.000 0.000 0.217 104 G C 0.851 175.748 174.900 -0.004 0.000 1.150 104 G CA 0.699 45.797 45.100 -0.005 0.000 0.776 104 G HN 0.188 nan 8.290 nan 0.000 0.542 105 D N -0.181 120.217 120.400 -0.003 0.000 2.249 105 D HA 0.089 4.729 4.640 0.000 0.000 0.205 105 D C 2.324 178.623 176.300 -0.002 0.000 0.962 105 D CA 0.550 54.549 54.000 -0.003 0.000 0.860 105 D CB 0.327 41.126 40.800 -0.003 0.000 0.955 105 D HN 0.345 nan 8.370 nan 0.000 0.505 106 L N -0.896 120.326 121.223 -0.001 0.000 2.902 106 L HA 0.373 4.713 4.340 0.000 0.000 0.254 106 L C 0.702 177.574 176.870 0.003 0.000 1.115 106 L CA -0.115 54.726 54.840 0.002 0.000 0.947 106 L CB 0.565 42.626 42.059 0.003 0.000 1.369 106 L HN -0.183 nan 8.230 nan 0.000 0.538 107 A N 0.098 122.919 122.820 0.001 0.000 2.306 107 A HA 0.501 4.821 4.320 0.000 0.000 0.330 107 A C -0.019 177.558 177.584 -0.012 0.000 1.146 107 A CA -0.271 51.764 52.037 -0.003 0.000 0.827 107 A CB 0.800 19.798 19.000 -0.002 0.000 1.178 107 A HN 0.271 nan 8.150 nan 0.000 0.490 108 N N -0.495 118.192 118.700 -0.020 0.000 2.301 108 N HA 0.159 4.899 4.740 0.000 0.000 0.247 108 N C -1.504 173.982 175.510 -0.039 0.000 1.347 108 N CA 0.046 53.081 53.050 -0.025 0.000 0.844 108 N CB 0.385 38.861 38.487 -0.018 0.000 1.332 108 N HN 0.737 nan 8.380 nan 0.000 0.494 109 D N -0.291 120.076 120.400 -0.055 0.000 2.756 109 D HA 0.185 4.825 4.640 0.000 0.000 0.226 109 D C 0.456 176.696 176.300 -0.100 0.000 1.186 109 D CA -0.660 53.290 54.000 -0.083 0.000 0.845 109 D CB 1.826 42.557 40.800 -0.114 0.000 1.610 109 D HN -0.042 nan 8.370 nan 0.000 0.465 110 I N 2.686 123.190 120.570 -0.110 0.000 2.315 110 I HA 0.013 4.183 4.170 0.000 0.000 0.248 110 I C 1.898 177.906 176.117 -0.183 0.000 1.117 110 I CA 1.453 62.678 61.300 -0.125 0.000 1.404 110 I CB -0.029 37.903 38.000 -0.114 0.000 1.071 110 I HN 0.468 nan 8.210 nan 0.000 0.419 111 R N 0.560 120.921 120.500 -0.232 0.000 2.062 111 R HA 0.102 4.442 4.340 0.000 0.000 0.218 111 R C 0.525 176.568 176.300 -0.429 0.000 1.161 111 R CA 0.454 56.356 56.100 -0.331 0.000 0.994 111 R CB -0.108 29.971 30.300 -0.368 0.000 0.888 111 R HN 0.296 nan 8.270 nan 0.000 0.442 112 E N 2.213 122.113 120.200 -0.499 0.000 1.856 112 E HA 0.018 4.368 4.350 0.000 0.000 0.263 112 E C -0.903 175.628 176.600 -0.114 0.000 1.137 112 E CA -0.230 55.890 56.400 -0.467 0.000 1.007 112 E CB 0.388 29.814 29.700 -0.457 0.000 1.117 112 E HN 0.437 nan 8.360 nan 0.000 0.438 113 N N 3.504 122.195 118.700 -0.015 0.000 2.401 113 N HA 0.132 4.872 4.740 0.000 0.000 0.264 113 N C 0.557 176.117 175.510 0.083 0.000 1.238 113 N CA -0.333 52.732 53.050 0.025 0.000 0.889 113 N CB 0.074 38.562 38.487 0.001 0.000 1.196 113 N HN 0.425 nan 8.380 nan 0.000 0.511 114 L N -2.132 119.174 121.223 0.139 0.000 3.888 114 L HA -0.301 4.039 4.340 0.000 0.000 0.362 114 L C 0.163 177.110 176.870 0.129 0.000 0.963 114 L CA 1.719 56.637 54.840 0.130 0.000 2.926 114 L CB -1.051 41.051 42.059 0.071 0.000 0.851 114 L HN 0.473 nan 8.230 nan 0.000 0.728 115 I N -1.275 119.367 120.570 0.120 0.000 2.769 115 I HA 0.467 4.637 4.170 0.000 0.000 0.298 115 I C -0.647 175.566 176.117 0.160 0.000 1.128 115 I CA -0.688 60.681 61.300 0.115 0.000 1.031 115 I CB 2.102 40.141 38.000 0.065 0.000 1.235 115 I HN 0.191 nan 8.210 nan 0.000 0.423 116 H N 6.170 125.286 119.070 0.077 0.000 2.495 116 H HA 0.845 5.401 4.556 0.000 0.000 0.348 116 H C -1.473 173.910 175.328 0.092 0.000 1.113 116 H CA -0.370 55.746 56.048 0.113 0.000 1.195 116 H CB 1.862 31.705 29.762 0.136 0.000 1.521 116 H HN 0.691 nan 8.280 nan 0.000 0.509 117 A N 3.634 126.064 122.820 -0.650 0.000 2.381 117 A HA 0.438 4.758 4.320 0.000 0.000 0.299 117 A C -0.556 176.761 177.584 -0.445 0.000 1.049 117 A CA -0.774 51.031 52.037 -0.387 0.000 0.715 117 A CB 1.154 20.054 19.000 -0.167 0.000 1.222 117 A HN 0.776 nan 8.150 nan 0.000 0.428 118 S N 1.408 117.022 115.700 -0.144 0.000 2.561 118 S HA 0.123 4.593 4.470 0.000 0.000 0.294 118 S C 0.550 175.130 174.600 -0.032 0.000 1.294 118 S CA 0.986 59.189 58.200 0.005 0.000 1.055 118 S CB 0.318 63.575 63.200 0.095 0.000 0.819 118 S HN 0.810 nan 8.310 nan 0.000 0.503 119 D N -0.792 119.612 120.400 0.008 0.000 2.479 119 D HA 0.202 4.842 4.640 0.000 0.000 0.218 119 D C 0.151 176.464 176.300 0.021 0.000 1.177 119 D CA -0.269 53.735 54.000 0.007 0.000 0.830 119 D CB -0.073 40.741 40.800 0.023 0.000 1.014 119 D HN 0.412 nan 8.370 nan 0.000 0.503 120 S N -1.911 113.806 115.700 0.029 0.000 2.627 120 S HA 0.262 4.732 4.470 0.000 0.000 0.268 120 S C 0.235 174.856 174.600 0.035 0.000 1.130 120 S CA -0.779 57.439 58.200 0.030 0.000 0.819 120 S CB 1.291 64.511 63.200 0.034 0.000 1.100 120 S HN -0.143 nan 8.310 nan 0.000 0.465 121 E N 0.145 120.364 120.200 0.031 0.000 2.204 121 E HA -0.090 4.260 4.350 0.000 0.000 0.194 121 E C 0.749 177.372 176.600 0.039 0.000 0.989 121 E CA 1.510 57.930 56.400 0.034 0.000 0.824 121 E CB 0.022 29.739 29.700 0.029 0.000 0.756 121 E HN 0.602 nan 8.360 nan 0.000 0.477 122 D N -0.799 119.623 120.400 0.037 0.000 2.197 122 D HA -0.061 4.579 4.640 0.000 0.000 0.212 122 D C 1.910 178.238 176.300 0.047 0.000 0.963 122 D CA 0.444 54.467 54.000 0.038 0.000 0.864 122 D CB -0.180 40.639 40.800 0.031 0.000 1.009 122 D HN 0.008 nan 8.370 nan 0.000 0.479 123 S N 0.675 116.407 115.700 0.053 0.000 2.372 123 S HA -0.252 4.218 4.470 0.000 0.000 0.227 123 S C 2.041 176.692 174.600 0.086 0.000 1.044 123 S CA 1.785 60.026 58.200 0.068 0.000 1.050 123 S CB -0.150 63.098 63.200 0.079 0.000 0.901 123 S HN 0.320 nan 8.310 nan 0.000 0.447 124 A N 0.754 123.625 122.820 0.084 0.000 1.845 124 A HA -0.061 4.259 4.320 0.000 0.000 0.215 124 A C 2.313 179.960 177.584 0.105 0.000 1.195 124 A CA 1.968 54.066 52.037 0.102 0.000 0.616 124 A CB -1.241 17.805 19.000 0.077 0.000 0.832 124 A HN 0.441 nan 8.150 nan 0.000 0.443 125 V N 0.886 120.847 119.914 0.079 0.000 2.317 125 V HA -0.307 3.813 4.120 0.000 0.000 0.251 125 V C 2.399 178.544 176.094 0.086 0.000 1.065 125 V CA 2.609 64.954 62.300 0.075 0.000 1.049 125 V CB -0.946 30.910 31.823 0.055 0.000 0.651 125 V HN 0.685 nan 8.190 nan 0.000 0.450 126 D N -0.188 120.257 120.400 0.074 0.000 2.103 126 D HA -0.133 4.507 4.640 0.000 0.000 0.199 126 D C 2.210 178.558 176.300 0.080 0.000 0.978 126 D CA 1.424 55.459 54.000 0.058 0.000 0.829 126 D CB -0.063 40.758 40.800 0.034 0.000 0.981 126 D HN 0.560 nan 8.370 nan 0.000 0.464 127 E N -0.177 120.094 120.200 0.119 0.000 2.072 127 E HA -0.094 4.256 4.350 0.000 0.000 0.191 127 E C 2.391 179.213 176.600 0.370 0.000 0.985 127 E CA 0.517 57.050 56.400 0.221 0.000 0.801 127 E CB 0.016 29.865 29.700 0.249 0.000 0.750 127 E HN 0.373 nan 8.360 nan 0.000 0.452 128 I N 1.243 121.999 120.570 0.310 0.000 2.264 128 I HA -0.286 3.884 4.170 0.000 0.000 0.248 128 I C 2.670 179.007 176.117 0.367 0.000 1.111 128 I CA 1.279 62.804 61.300 0.375 0.000 1.382 128 I CB -0.341 37.790 38.000 0.219 0.000 1.060 128 I HN 0.160 nan 8.210 nan 0.000 0.418 129 S N 1.129 116.956 115.700 0.212 0.000 2.371 129 S HA -0.111 4.359 4.470 0.000 0.000 0.224 129 S C 2.022 176.674 174.600 0.085 0.000 1.029 129 S CA 0.702 58.989 58.200 0.145 0.000 0.978 129 S CB -0.710 62.538 63.200 0.080 0.000 0.833 129 S HN 0.390 nan 8.310 nan 0.000 0.466 130 I N -0.317 120.262 120.570 0.015 0.000 2.151 130 I HA -0.188 3.982 4.170 0.000 0.000 0.243 130 I C 2.296 178.221 176.117 -0.320 0.000 1.080 130 I CA 1.819 62.994 61.300 -0.209 0.000 1.339 130 I CB -0.377 37.408 38.000 -0.359 0.000 1.039 130 I HN 0.390 nan 8.210 nan 0.000 0.409 131 W N -0.757 120.535 121.300 -0.012 0.000 2.812 131 W HA 0.092 4.752 4.660 0.000 0.000 0.263 131 W C 0.487 176.704 176.519 -0.503 0.000 1.284 131 W CA -0.139 57.075 57.345 -0.219 0.000 1.430 131 W CB 0.206 29.565 29.460 -0.168 0.000 1.088 131 W HN -0.119 nan 8.180 nan 0.000 0.623 132 F N 0.619 120.735 119.950 0.277 0.000 2.593 132 F HA 0.289 4.816 4.527 0.000 0.000 0.336 132 F C -1.546 174.322 175.800 0.113 0.000 1.491 132 F CA -2.195 55.920 58.000 0.191 0.000 1.114 132 F CB 0.304 39.405 39.000 0.169 0.000 1.468 132 F HN -0.294 nan 8.300 nan 0.000 0.579 133 P HA -0.210 nan 4.420 nan 0.000 0.218 133 P C 0.255 177.625 177.300 0.116 0.000 1.154 133 P CA 1.428 64.591 63.100 0.105 0.000 0.872 133 P CB 0.182 31.914 31.700 0.053 0.000 0.790 134 E N 0.000 120.280 120.200 0.133 0.000 2.725 134 E HA 0.000 4.350 4.350 0.000 0.000 0.291 134 E CA 0.000 56.467 56.400 0.111 0.000 0.976 134 E CB 0.000 29.773 29.700 0.121 0.000 0.812 134 E HN 0.000 nan 8.360 nan 0.000 0.440