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 3flr_1_B DATA FIRST_RESID 1 DATA SEQUENCE AVDIRDVKIS FPGTQNPKFP HLRFMQTLPA VRQLTVcQRI KPFHRNTGYI DATA SEQUENCE FSCATSNQDN QFITSMYVKS DGTLNLGLQV NASSNKYISc PIEIELGQWY DATA SEQUENCE HVcHVWSGVD GRMAVYANGS PcGTMENVGK GHQISAGGTV VIGQEQDKIG DATA SEQUENCE GGFEEQESWS GELSDLQVWD EALTTHQVST VAScNGIRPR GNVISWMEDS DATA SEQUENCE FVADDGVIVG ISHMcSL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.585 177.584 0.001 0.000 1.274 1 A CA 0.000 52.039 52.037 0.003 0.000 0.836 1 A CB 0.000 19.001 19.000 0.001 0.000 0.831 2 V N 1.331 121.244 119.914 -0.001 0.000 3.032 2 V HA 0.190 4.310 4.120 0.001 0.000 0.307 2 V C 0.620 176.712 176.094 -0.004 0.000 1.097 2 V CA 0.843 63.138 62.300 -0.008 0.000 1.191 2 V CB 0.752 32.565 31.823 -0.017 0.000 0.964 2 V HN 0.947 nan 8.190 nan 0.000 0.494 3 D N 1.621 122.019 120.400 -0.003 0.000 2.264 3 D HA 0.173 4.814 4.640 0.001 0.000 0.249 3 D C 0.993 177.309 176.300 0.026 0.000 1.070 3 D CA -0.270 53.736 54.000 0.010 0.000 0.912 3 D CB 0.948 41.756 40.800 0.013 0.000 1.193 3 D HN 0.474 nan 8.370 nan 0.000 0.427 4 I N 2.769 123.357 120.570 0.030 0.000 2.399 4 I HA -0.264 3.907 4.170 0.001 0.000 0.254 4 I C 1.649 177.833 176.117 0.111 0.000 1.146 4 I CA 1.186 62.508 61.300 0.036 0.000 1.412 4 I CB 0.085 38.090 38.000 0.009 0.000 1.076 4 I HN 0.431 nan 8.210 nan 0.000 0.432 5 R N 0.212 120.797 120.500 0.142 0.000 2.280 5 R HA -0.069 4.271 4.340 0.001 0.000 0.207 5 R C 0.876 177.315 176.300 0.232 0.000 1.043 5 R CA 0.804 57.059 56.100 0.260 0.000 1.006 5 R CB -0.184 30.209 30.300 0.155 0.000 0.885 5 R HN 0.419 nan 8.270 nan 0.000 0.467 6 D N 0.448 120.920 120.400 0.119 0.000 2.328 6 D HA 0.033 4.674 4.640 0.001 0.000 0.221 6 D C 0.096 176.447 176.300 0.086 0.000 1.072 6 D CA 0.245 54.261 54.000 0.028 0.000 0.850 6 D CB 0.440 41.204 40.800 -0.060 0.000 0.922 6 D HN -0.087 nan 8.370 nan 0.000 0.516 7 V N 1.937 121.992 119.914 0.235 0.000 2.715 7 V HA 0.058 4.179 4.120 0.001 0.000 0.299 7 V C 0.600 176.965 176.094 0.451 0.000 1.054 7 V CA 0.125 62.584 62.300 0.265 0.000 1.077 7 V CB 1.080 33.023 31.823 0.201 0.000 0.972 7 V HN 0.136 nan 8.190 nan 0.000 0.484 8 K N 4.556 125.156 120.400 0.333 0.000 2.444 8 K HA 0.735 5.055 4.320 0.001 0.000 0.252 8 K C -1.613 175.177 176.600 0.317 0.000 0.993 8 K CA -0.972 55.539 56.287 0.373 0.000 0.847 8 K CB 2.313 35.019 32.500 0.343 0.000 1.340 8 K HN 0.312 nan 8.250 nan 0.000 0.446 9 I N 1.303 122.033 120.570 0.267 0.000 2.569 9 I HA 0.281 4.451 4.170 0.001 0.000 0.296 9 I C -0.635 175.386 176.117 -0.160 0.000 1.028 9 I CA -0.708 60.607 61.300 0.025 0.000 1.082 9 I CB 1.899 39.868 38.000 -0.052 0.000 1.264 9 I HN 0.690 nan 8.210 nan 0.000 0.429 10 S N 5.174 120.710 115.700 -0.274 0.000 2.473 10 S HA 0.589 5.059 4.470 0.001 0.000 0.307 10 S C -0.718 173.634 174.600 -0.413 0.000 1.094 10 S CA -0.341 57.719 58.200 -0.233 0.000 1.070 10 S CB 0.799 63.980 63.200 -0.032 0.000 1.019 10 S HN 0.258 nan 8.310 nan 0.000 0.480 11 F N 3.979 123.917 119.950 -0.019 0.000 2.300 11 F HA 0.356 4.883 4.527 0.000 0.000 0.364 11 F C -1.703 174.092 175.800 -0.009 0.000 1.090 11 F CA -2.050 55.951 58.000 0.000 0.000 1.200 11 F CB 0.805 39.816 39.000 0.018 0.000 1.493 11 F HN 0.417 nan 8.300 nan 0.000 0.518 12 P HA -0.062 nan 4.420 nan 0.000 0.217 12 P C 0.311 177.704 177.300 0.155 0.000 1.158 12 P CA 1.509 64.706 63.100 0.160 0.000 0.887 12 P CB 0.257 32.015 31.700 0.096 0.000 0.792 13 G N -3.437 105.444 108.800 0.134 0.000 2.301 13 G HA2 0.197 4.158 3.960 0.001 0.000 0.290 13 G HA3 0.197 4.158 3.960 0.001 0.000 0.290 13 G C -1.124 173.809 174.900 0.056 0.000 1.669 13 G CA -0.823 44.337 45.100 0.100 0.000 0.945 13 G HN -0.121 nan 8.290 nan 0.000 0.710 14 T N 0.625 115.199 114.554 0.033 0.000 2.907 14 T HA 0.723 5.074 4.350 0.001 0.000 0.284 14 T C 0.036 174.658 174.700 -0.130 0.000 1.004 14 T CA -0.176 61.881 62.100 -0.071 0.000 1.063 14 T CB 1.646 70.494 68.868 -0.034 0.000 0.992 14 T HN 0.866 nan 8.240 nan 0.000 0.483 15 Q N 2.796 122.431 119.800 -0.275 0.000 2.686 15 Q HA 0.094 4.434 4.340 0.001 0.000 0.222 15 Q C -1.014 174.790 176.000 -0.327 0.000 0.777 15 Q CA -0.597 55.076 55.803 -0.216 0.000 1.018 15 Q CB 0.670 29.344 28.738 -0.107 0.000 1.563 15 Q HN 0.652 nan 8.270 nan 0.000 0.479 16 N N 4.873 123.356 118.700 -0.361 0.000 2.073 16 N HA -0.078 4.663 4.740 0.001 0.000 0.276 16 N C -1.631 173.824 175.510 -0.091 0.000 1.253 16 N CA 0.326 53.236 53.050 -0.234 0.000 0.815 16 N CB 0.890 39.426 38.487 0.082 0.000 1.051 16 N HN 0.567 nan 8.380 nan 0.000 0.477 17 P HA 0.097 nan 4.420 nan 0.000 0.258 17 P C -0.285 177.049 177.300 0.056 0.000 1.416 17 P CA 0.217 63.397 63.100 0.134 0.000 0.927 17 P CB 0.179 31.985 31.700 0.177 0.000 1.444 18 K N 1.029 121.296 120.400 -0.223 0.000 2.262 18 K HA 0.281 4.601 4.320 0.001 0.000 0.282 18 K C -1.100 175.277 176.600 -0.371 0.000 1.066 18 K CA -0.551 55.661 56.287 -0.124 0.000 0.901 18 K CB 0.166 32.625 32.500 -0.068 0.000 1.089 18 K HN -0.124 nan 8.250 nan 0.000 0.476 19 F N 6.383 126.460 119.950 0.213 0.000 2.531 19 F HA 0.241 4.768 4.527 0.000 0.000 0.333 19 F C -1.971 174.009 175.800 0.299 0.000 1.292 19 F CA -2.284 55.850 58.000 0.224 0.000 1.184 19 F CB 0.972 40.153 39.000 0.301 0.000 1.426 19 F HN 0.394 nan 8.300 nan 0.000 0.559 20 P HA -0.033 nan 4.420 nan 0.000 0.260 20 P C -0.478 177.120 177.300 0.496 0.000 1.172 20 P CA 1.117 64.432 63.100 0.358 0.000 0.760 20 P CB 0.645 32.518 31.700 0.288 0.000 0.773 21 H N 1.830 121.097 119.070 0.329 0.000 2.887 21 H HA 0.524 5.081 4.556 0.001 0.000 0.290 21 H C -1.777 173.731 175.328 0.301 0.000 1.429 21 H CA -0.994 55.238 56.048 0.306 0.000 1.137 21 H CB 0.379 30.106 29.762 -0.058 0.000 1.824 21 H HN 0.217 nan 8.280 nan 0.000 0.520 22 L N 0.923 122.265 121.223 0.197 0.000 2.381 22 L HA 0.614 4.954 4.340 0.001 0.000 0.268 22 L C -0.104 176.829 176.870 0.104 0.000 0.997 22 L CA -0.810 54.044 54.840 0.024 0.000 0.818 22 L CB 2.617 44.584 42.059 -0.152 0.000 1.310 22 L HN 0.521 nan 8.230 nan 0.000 0.416 23 R N 2.086 122.628 120.500 0.069 0.000 2.483 23 R HA 0.441 4.781 4.340 0.001 0.000 0.303 23 R C -1.449 174.894 176.300 0.071 0.000 0.987 23 R CA -0.600 55.586 56.100 0.143 0.000 0.881 23 R CB 1.367 31.812 30.300 0.241 0.000 1.177 23 R HN 0.359 nan 8.270 nan 0.000 0.451 24 F N 3.967 124.008 119.950 0.151 0.000 2.518 24 F HA 0.033 4.561 4.527 0.000 0.000 0.359 24 F C 1.996 177.869 175.800 0.121 0.000 1.118 24 F CA -0.023 58.081 58.000 0.174 0.000 1.287 24 F CB 0.712 39.786 39.000 0.124 0.000 1.132 24 F HN 0.408 nan 8.300 nan 0.000 0.587 25 M N 0.519 120.279 119.600 0.267 0.000 2.086 25 M HA -0.133 4.347 4.480 0.001 0.000 0.261 25 M C 0.808 177.191 176.300 0.139 0.000 1.067 25 M CA 1.574 56.967 55.300 0.154 0.000 1.116 25 M CB -0.696 31.963 32.600 0.098 0.000 1.348 25 M HN 0.563 nan 8.290 nan 0.000 0.407 26 Q N 0.839 120.733 119.800 0.158 0.000 2.259 26 Q HA 0.179 4.519 4.340 0.001 0.000 0.246 26 Q C -0.367 175.691 176.000 0.097 0.000 0.920 26 Q CA -0.278 55.586 55.803 0.101 0.000 0.895 26 Q CB 1.333 30.117 28.738 0.078 0.000 1.220 26 Q HN 0.364 nan 8.270 nan 0.000 0.439 27 T N -0.295 114.296 114.554 0.062 0.000 2.918 27 T HA 0.476 4.826 4.350 0.001 0.000 0.283 27 T C 0.319 175.034 174.700 0.025 0.000 1.001 27 T CA -0.866 61.262 62.100 0.048 0.000 1.041 27 T CB 0.608 69.500 68.868 0.040 0.000 1.028 27 T HN 0.413 nan 8.240 nan 0.000 0.511 28 L N 3.139 124.372 121.223 0.016 0.000 2.426 28 L HA 0.309 4.650 4.340 0.001 0.000 0.271 28 L C -1.437 175.440 176.870 0.012 0.000 1.169 28 L CA -1.872 52.971 54.840 0.006 0.000 0.836 28 L CB 0.148 42.212 42.059 0.010 0.000 1.112 28 L HN 0.539 nan 8.230 nan 0.000 0.465 29 P HA 0.111 nan 4.420 nan 0.000 0.286 29 P C -0.943 176.366 177.300 0.014 0.000 1.293 29 P CA -0.569 62.537 63.100 0.009 0.000 0.770 29 P CB 0.622 32.325 31.700 0.004 0.000 1.206 30 A N -0.034 122.794 122.820 0.013 0.000 2.409 30 A HA 0.501 4.822 4.320 0.001 0.000 0.262 30 A C 0.274 177.869 177.584 0.018 0.000 1.113 30 A CA -0.226 51.821 52.037 0.015 0.000 0.790 30 A CB -0.467 18.538 19.000 0.008 0.000 1.046 30 A HN 0.436 nan 8.150 nan 0.000 0.496 31 V N 0.774 120.709 119.914 0.036 0.000 3.007 31 V HA 0.820 4.940 4.120 0.001 0.000 0.311 31 V C 0.199 176.342 176.094 0.083 0.000 1.120 31 V CA -0.659 61.670 62.300 0.049 0.000 0.980 31 V CB 1.862 33.721 31.823 0.060 0.000 1.033 31 V HN 1.058 nan 8.190 nan 0.000 0.429 32 R N 0.947 121.460 120.500 0.022 0.000 2.509 32 R HA 0.554 4.895 4.340 0.001 0.000 0.297 32 R C 0.143 176.246 176.300 -0.328 0.000 0.951 32 R CA -0.459 55.606 56.100 -0.058 0.000 1.103 32 R CB 0.635 30.884 30.300 -0.085 0.000 1.283 32 R HN 0.795 nan 8.270 nan 0.000 0.534 33 Q N 0.607 120.298 119.800 -0.181 0.000 2.456 33 Q HA 0.560 4.901 4.340 0.001 0.000 0.284 33 Q C -2.012 174.006 176.000 0.029 0.000 1.061 33 Q CA -1.188 54.465 55.803 -0.249 0.000 0.799 33 Q CB 2.806 31.433 28.738 -0.186 0.000 1.445 33 Q HN 0.020 nan 8.270 nan 0.000 0.411 34 L N 0.362 121.656 121.223 0.119 0.000 2.666 34 L HA 0.430 4.771 4.340 0.001 0.000 0.259 34 L C -1.662 175.286 176.870 0.132 0.000 0.919 34 L CA 0.190 55.090 54.840 0.100 0.000 0.927 34 L CB 2.667 44.700 42.059 -0.043 0.000 1.423 34 L HN 0.665 nan 8.230 nan 0.000 0.426 35 T N 3.373 117.989 114.554 0.104 0.000 2.809 35 T HA 0.715 5.066 4.350 0.001 0.000 0.284 35 T C -1.006 173.757 174.700 0.104 0.000 0.992 35 T CA -0.431 61.751 62.100 0.137 0.000 0.957 35 T CB 1.545 70.479 68.868 0.109 0.000 0.942 35 T HN 0.264 nan 8.240 nan 0.000 0.439 36 V N 3.256 123.177 119.914 0.012 0.000 2.378 36 V HA 0.486 4.607 4.120 0.001 0.000 0.288 36 V C -0.191 175.867 176.094 -0.060 0.000 1.016 36 V CA -0.728 61.465 62.300 -0.178 0.000 0.840 36 V CB 1.100 32.586 31.823 -0.562 0.000 0.994 36 V HN 1.041 nan 8.190 nan 0.000 0.431 37 c N 5.115 123.707 118.600 -0.014 0.000 2.614 37 c HA 1.001 5.571 4.570 0.001 0.000 0.320 37 c C -0.437 173.568 174.090 -0.142 0.000 1.200 37 c CA -0.564 55.739 56.329 -0.042 0.000 1.700 37 c CB 1.771 44.378 42.510 0.162 0.000 2.275 37 c HN 0.947 nan 8.230 nan 0.000 0.492 38 Q N 0.889 120.507 119.800 -0.303 0.000 2.721 38 Q HA 0.371 4.712 4.340 0.001 0.000 0.282 38 Q C -2.023 173.837 176.000 -0.234 0.000 0.932 38 Q CA -0.643 55.011 55.803 -0.248 0.000 0.816 38 Q CB 0.915 29.508 28.738 -0.242 0.000 1.506 38 Q HN 0.814 nan 8.270 nan 0.000 0.399 39 R N 1.297 121.764 120.500 -0.056 0.000 2.265 39 R HA 0.753 5.094 4.340 0.001 0.000 0.319 39 R C 0.017 176.538 176.300 0.369 0.000 1.006 39 R CA -0.313 55.894 56.100 0.179 0.000 0.880 39 R CB 0.779 31.157 30.300 0.131 0.000 1.077 39 R HN 0.667 nan 8.270 nan 0.000 0.454 40 I N -1.562 119.254 120.570 0.410 0.000 2.730 40 I HA 0.494 4.664 4.170 0.001 0.000 0.298 40 I C -0.861 175.338 176.117 0.138 0.000 1.089 40 I CA -0.970 60.505 61.300 0.292 0.000 1.041 40 I CB 2.372 40.462 38.000 0.150 0.000 1.235 40 I HN 0.408 nan 8.210 nan 0.000 0.423 41 K N 6.572 126.830 120.400 -0.235 0.000 2.530 41 K HA 0.493 4.814 4.320 0.001 0.000 0.230 41 K C -2.691 173.736 176.600 -0.288 0.000 1.002 41 K CA -1.838 54.176 56.287 -0.454 0.000 1.014 41 K CB 1.421 33.257 32.500 -1.108 0.000 1.286 41 K HN 0.442 nan 8.250 nan 0.000 0.480 42 P HA -0.010 nan 4.420 nan 0.000 0.271 42 P C -0.241 176.989 177.300 -0.117 0.000 1.216 42 P CA -0.229 62.769 63.100 -0.170 0.000 0.776 42 P CB 0.577 32.304 31.700 0.045 0.000 0.881 43 F N 0.516 120.137 119.950 -0.549 0.000 2.490 43 F HA 0.097 4.624 4.527 0.000 0.000 0.280 43 F C 1.582 177.224 175.800 -0.262 0.000 1.030 43 F CA 0.694 58.460 58.000 -0.391 0.000 1.367 43 F CB -1.364 37.377 39.000 -0.431 0.000 1.131 43 F HN 0.405 nan 8.300 nan 0.000 0.632 44 H N -2.038 117.023 119.070 -0.016 0.000 2.525 44 H HA 0.494 5.051 4.556 0.001 0.000 0.340 44 H C 1.022 176.349 175.328 -0.002 0.000 1.168 44 H CA -0.935 55.099 56.048 -0.024 0.000 1.247 44 H CB 0.771 30.507 29.762 -0.043 0.000 1.568 44 H HN -0.057 nan 8.280 nan 0.000 0.536 45 R N 0.510 121.147 120.500 0.229 0.000 2.254 45 R HA 0.026 4.366 4.340 0.001 0.000 0.195 45 R C -0.180 176.228 176.300 0.179 0.000 0.957 45 R CA -0.083 56.120 56.100 0.171 0.000 1.024 45 R CB 0.074 30.431 30.300 0.094 0.000 0.952 45 R HN 0.877 nan 8.270 nan 0.000 0.484 46 N N 0.253 119.009 118.700 0.093 0.000 2.483 46 N HA -0.007 4.733 4.740 0.001 0.000 0.269 46 N C -0.771 174.754 175.510 0.025 0.000 1.209 46 N CA -0.157 52.877 53.050 -0.027 0.000 0.969 46 N CB 0.632 39.019 38.487 -0.167 0.000 1.173 46 N HN -0.237 nan 8.380 nan 0.000 0.475 47 T N 0.001 114.569 114.554 0.022 0.000 2.933 47 T HA 0.337 4.688 4.350 0.001 0.000 0.306 47 T C 0.499 175.234 174.700 0.059 0.000 1.045 47 T CA 0.234 62.384 62.100 0.082 0.000 1.143 47 T CB 0.109 68.973 68.868 -0.007 0.000 1.003 47 T HN 0.704 nan 8.240 nan 0.000 0.540 48 G N 1.771 110.672 108.800 0.169 0.000 2.746 48 G HA2 0.548 4.508 3.960 0.001 0.000 0.297 48 G HA3 0.548 4.508 3.960 0.001 0.000 0.297 48 G C -1.883 173.073 174.900 0.094 0.000 1.426 48 G CA -0.780 44.515 45.100 0.325 0.000 0.989 48 G HN 0.555 nan 8.290 nan 0.000 0.520 49 Y N 1.288 121.694 120.300 0.176 0.000 2.320 49 Y HA 0.463 5.013 4.550 0.000 0.000 0.334 49 Y C 1.305 177.145 175.900 -0.100 0.000 1.055 49 Y CA -0.600 57.511 58.100 0.017 0.000 1.143 49 Y CB 1.728 40.191 38.460 0.006 0.000 1.193 49 Y HN 0.384 nan 8.280 nan 0.000 0.477 50 I N 0.954 121.438 120.570 -0.144 0.000 2.726 50 I HA 0.001 4.171 4.170 0.001 0.000 0.243 50 I C -0.001 176.061 176.117 -0.092 0.000 1.082 50 I CA 0.297 61.403 61.300 -0.325 0.000 1.447 50 I CB 0.240 37.870 38.000 -0.616 0.000 1.250 50 I HN 0.354 nan 8.210 nan 0.000 0.453 51 F N 1.760 121.609 119.950 -0.167 0.000 2.404 51 F HA 0.416 4.944 4.527 0.001 0.000 0.354 51 F C 0.185 176.003 175.800 0.031 0.000 1.122 51 F CA -0.369 57.601 58.000 -0.051 0.000 1.080 51 F CB 1.168 40.147 39.000 -0.035 0.000 1.131 51 F HN -0.237 nan 8.300 nan 0.000 0.471 52 S N 6.374 121.944 115.700 -0.216 0.000 2.596 52 S HA 0.457 4.927 4.470 0.001 0.000 0.318 52 S C -1.245 173.246 174.600 -0.182 0.000 1.097 52 S CA -0.555 57.583 58.200 -0.103 0.000 1.080 52 S CB 0.619 63.771 63.200 -0.081 0.000 0.991 52 S HN 0.807 nan 8.310 nan 0.000 0.471 53 C N 5.583 124.873 119.300 -0.016 0.000 2.298 53 C HA 0.906 5.366 4.460 0.001 0.000 0.323 53 C C 0.100 175.109 174.990 0.031 0.000 1.284 53 C CA -0.159 58.857 59.018 -0.003 0.000 1.577 53 C CB -0.668 27.147 27.740 0.125 0.000 2.249 53 C HN 0.995 nan 8.230 nan 0.000 0.497 54 A N 4.579 127.404 122.820 0.008 0.000 2.393 54 A HA 0.875 5.195 4.320 0.001 0.000 0.306 54 A C -0.045 177.549 177.584 0.016 0.000 1.050 54 A CA -0.186 51.857 52.037 0.010 0.000 0.724 54 A CB 1.499 20.492 19.000 -0.010 0.000 1.248 54 A HN 1.109 nan 8.150 nan 0.000 0.424 55 T N -1.266 113.301 114.554 0.021 0.000 2.949 55 T HA 0.483 4.833 4.350 0.001 0.000 0.287 55 T C 1.083 175.788 174.700 0.009 0.000 1.034 55 T CA 0.197 62.310 62.100 0.022 0.000 1.018 55 T CB 1.187 70.078 68.868 0.038 0.000 1.135 55 T HN 0.492 nan 8.240 nan 0.000 0.532 56 S N 1.618 117.323 115.700 0.008 0.000 2.461 56 S HA -0.111 4.359 4.470 0.001 0.000 0.246 56 S C 1.210 175.809 174.600 -0.002 0.000 1.007 56 S CA 1.424 59.624 58.200 -0.000 0.000 0.976 56 S CB -0.552 62.650 63.200 0.003 0.000 0.763 56 S HN 0.892 nan 8.310 nan 0.000 0.508 57 N N -0.213 118.490 118.700 0.005 0.000 2.307 57 N HA 0.181 4.922 4.740 0.001 0.000 0.248 57 N C -0.518 174.995 175.510 0.005 0.000 1.322 57 N CA -0.153 52.899 53.050 0.003 0.000 0.861 57 N CB 0.421 38.914 38.487 0.009 0.000 1.303 57 N HN 0.207 nan 8.380 nan 0.000 0.498 58 Q N 1.604 121.406 119.800 0.004 0.000 3.088 58 Q HA 0.102 4.442 4.340 0.001 0.000 0.205 58 Q C -0.743 175.253 176.000 -0.007 0.000 0.782 58 Q CA -0.257 55.546 55.803 -0.001 0.000 0.897 58 Q CB 0.376 29.127 28.738 0.022 0.000 1.495 58 Q HN 0.175 nan 8.270 nan 0.000 0.459 59 D N 1.084 121.468 120.400 -0.028 0.000 2.371 59 D HA -0.041 4.599 4.640 0.001 0.000 0.221 59 D C -0.346 175.926 176.300 -0.047 0.000 0.986 59 D CA 0.239 54.216 54.000 -0.038 0.000 0.899 59 D CB 0.326 41.092 40.800 -0.056 0.000 0.902 59 D HN 0.331 nan 8.370 nan 0.000 0.530 60 N N 0.491 119.162 118.700 -0.049 0.000 2.699 60 N HA 0.070 4.811 4.740 0.001 0.000 0.317 60 N C 0.997 176.475 175.510 -0.054 0.000 1.661 60 N CA -0.274 52.735 53.050 -0.068 0.000 0.979 60 N CB 0.928 39.361 38.487 -0.090 0.000 1.329 60 N HN 0.023 nan 8.380 nan 0.000 0.497 61 Q N -0.386 119.418 119.800 0.007 0.000 2.049 61 Q HA 0.087 4.427 4.340 0.001 0.000 0.198 61 Q C -0.360 175.697 176.000 0.094 0.000 0.971 61 Q CA 1.022 56.865 55.803 0.067 0.000 0.833 61 Q CB 0.301 29.117 28.738 0.131 0.000 0.896 61 Q HN 0.404 nan 8.270 nan 0.000 0.434 62 F N -0.126 119.784 119.950 -0.067 0.000 2.651 62 F HA 0.381 4.909 4.527 0.001 0.000 0.329 62 F C -1.703 174.102 175.800 0.008 0.000 1.186 62 F CA -0.788 57.166 58.000 -0.077 0.000 1.046 62 F CB 1.139 40.124 39.000 -0.025 0.000 1.296 62 F HN -0.179 nan 8.300 nan 0.000 0.497 63 I N 4.911 125.317 120.570 -0.273 0.000 2.529 63 I HA 0.320 4.491 4.170 0.001 0.000 0.284 63 I C -0.546 175.488 176.117 -0.139 0.000 1.088 63 I CA -0.829 60.445 61.300 -0.044 0.000 1.062 63 I CB 2.174 40.188 38.000 0.023 0.000 1.218 63 I HN 0.590 nan 8.210 nan 0.000 0.442 64 T N 1.952 116.459 114.554 -0.077 0.000 2.882 64 T HA 0.762 5.112 4.350 0.001 0.000 0.287 64 T C 0.076 174.681 174.700 -0.157 0.000 0.992 64 T CA -0.494 61.443 62.100 -0.272 0.000 1.076 64 T CB 1.663 70.125 68.868 -0.677 0.000 0.961 64 T HN 0.732 nan 8.240 nan 0.000 0.490 65 S N 2.225 117.828 115.700 -0.162 0.000 2.638 65 S HA 0.837 5.308 4.470 0.001 0.000 0.274 65 S C -0.794 173.783 174.600 -0.038 0.000 1.157 65 S CA -1.188 56.890 58.200 -0.204 0.000 0.826 65 S CB 1.682 64.592 63.200 -0.485 0.000 1.139 65 S HN 1.316 nan 8.310 nan 0.000 0.474 66 M N -0.111 119.509 119.600 0.034 0.000 2.682 66 M HA 0.874 5.354 4.480 0.001 0.000 0.272 66 M C -2.159 174.269 176.300 0.213 0.000 1.232 66 M CA -0.998 54.366 55.300 0.107 0.000 0.849 66 M CB 1.980 34.608 32.600 0.047 0.000 1.695 66 M HN 1.157 nan 8.290 nan 0.000 0.481 67 Y N -1.387 118.971 120.300 0.098 0.000 2.521 67 Y HA 0.742 5.292 4.550 0.001 0.000 0.326 67 Y C -2.465 173.436 175.900 0.003 0.000 1.176 67 Y CA -1.397 56.729 58.100 0.042 0.000 1.079 67 Y CB 0.530 38.956 38.460 -0.055 0.000 1.341 67 Y HN 0.636 nan 8.280 nan 0.000 0.456 68 V N 4.121 124.160 119.914 0.209 0.000 2.532 68 V HA 0.510 4.631 4.120 0.001 0.000 0.295 68 V C -0.092 176.129 176.094 0.211 0.000 1.041 68 V CA -1.007 61.351 62.300 0.097 0.000 0.926 68 V CB 1.523 33.376 31.823 0.049 0.000 0.992 68 V HN 0.812 nan 8.190 nan 0.000 0.457 69 K N 1.546 122.032 120.400 0.145 0.000 2.177 69 K HA 0.361 4.681 4.320 0.001 0.000 0.238 69 K C 1.442 178.079 176.600 0.062 0.000 1.015 69 K CA 0.079 56.447 56.287 0.135 0.000 0.922 69 K CB 0.920 33.494 32.500 0.123 0.000 1.127 69 K HN 0.750 nan 8.250 nan 0.000 0.469 70 S N 1.062 116.786 115.700 0.039 0.000 2.378 70 S HA -0.261 4.210 4.470 0.001 0.000 0.229 70 S C 1.360 175.973 174.600 0.021 0.000 1.052 70 S CA 2.101 60.314 58.200 0.022 0.000 1.084 70 S CB -0.738 62.468 63.200 0.010 0.000 0.950 70 S HN 0.843 nan 8.310 nan 0.000 0.440 71 D N 1.247 121.659 120.400 0.020 0.000 2.392 71 D HA 0.147 4.787 4.640 0.001 0.000 0.228 71 D C 1.381 177.692 176.300 0.018 0.000 1.003 71 D CA 0.787 54.797 54.000 0.017 0.000 0.917 71 D CB -1.018 39.790 40.800 0.014 0.000 0.890 71 D HN 0.835 nan 8.370 nan 0.000 0.532 72 G N -0.282 108.529 108.800 0.019 0.000 2.143 72 G HA2 -0.258 3.702 3.960 0.001 0.000 0.249 72 G HA3 -0.258 3.702 3.960 0.001 0.000 0.249 72 G C 0.294 175.190 174.900 -0.007 0.000 0.981 72 G CA 0.289 45.397 45.100 0.013 0.000 0.665 72 G HN 0.449 nan 8.290 nan 0.000 0.528 73 T N 1.029 115.577 114.554 -0.009 0.000 2.851 73 T HA 0.459 4.810 4.350 0.001 0.000 0.298 73 T C 0.409 175.058 174.700 -0.085 0.000 0.977 73 T CA -0.076 62.003 62.100 -0.036 0.000 1.126 73 T CB 1.690 70.542 68.868 -0.026 0.000 0.916 73 T HN 0.570 nan 8.240 nan 0.000 0.529 74 L N 4.519 125.674 121.223 -0.113 0.000 2.331 74 L HA 0.370 4.710 4.340 0.001 0.000 0.278 74 L C 0.072 176.814 176.870 -0.213 0.000 1.106 74 L CA 0.190 54.930 54.840 -0.167 0.000 0.824 74 L CB 0.349 42.313 42.059 -0.159 0.000 1.142 74 L HN 0.506 nan 8.230 nan 0.000 0.443 75 N N 5.728 124.222 118.700 -0.343 0.000 2.491 75 N HA 0.370 5.110 4.740 0.001 0.000 0.274 75 N C -1.531 173.858 175.510 -0.201 0.000 1.023 75 N CA -0.414 52.392 53.050 -0.406 0.000 0.902 75 N CB 1.598 39.456 38.487 -1.047 0.000 1.267 75 N HN 0.555 nan 8.380 nan 0.000 0.503 76 L N 1.728 122.903 121.223 -0.079 0.000 2.282 76 L HA 0.593 4.933 4.340 0.001 0.000 0.288 76 L C 1.015 177.822 176.870 -0.104 0.000 1.033 76 L CA -0.766 54.038 54.840 -0.061 0.000 0.807 76 L CB 1.627 43.566 42.059 -0.200 0.000 1.209 76 L HN 0.403 nan 8.230 nan 0.000 0.423 77 G N 2.914 111.610 108.800 -0.173 0.000 2.473 77 G HA2 0.698 4.658 3.960 0.001 0.000 0.321 77 G HA3 0.698 4.658 3.960 0.001 0.000 0.321 77 G C -1.788 172.930 174.900 -0.304 0.000 1.200 77 G CA -0.416 44.267 45.100 -0.695 0.000 0.963 77 G HN 0.359 nan 8.290 nan 0.000 0.483 78 L N -0.190 120.809 121.223 -0.373 0.000 2.455 78 L HA 0.675 5.015 4.340 0.001 0.000 0.264 78 L C -0.699 175.967 176.870 -0.340 0.000 0.968 78 L CA -0.635 54.028 54.840 -0.296 0.000 0.827 78 L CB 2.425 44.362 42.059 -0.203 0.000 1.317 78 L HN 0.610 nan 8.230 nan 0.000 0.407 79 Q N 3.453 123.023 119.800 -0.383 0.000 2.323 79 Q HA 0.767 5.107 4.340 0.001 0.000 0.271 79 Q C -2.103 173.648 176.000 -0.416 0.000 1.048 79 Q CA -0.731 54.894 55.803 -0.297 0.000 0.792 79 Q CB 2.305 30.952 28.738 -0.151 0.000 1.280 79 Q HN 0.599 nan 8.270 nan 0.000 0.441 80 V N 4.121 123.814 119.914 -0.369 0.000 2.531 80 V HA 0.324 4.445 4.120 0.001 0.000 0.301 80 V C -0.158 175.729 176.094 -0.344 0.000 1.034 80 V CA -0.827 61.218 62.300 -0.424 0.000 0.865 80 V CB 1.465 32.947 31.823 -0.567 0.000 0.995 80 V HN 1.043 nan 8.190 nan 0.000 0.424 81 N N 3.987 122.467 118.700 -0.367 0.000 2.667 81 N HA -0.242 4.498 4.740 0.001 0.000 0.263 81 N C 0.762 176.136 175.510 -0.226 0.000 1.038 81 N CA 1.457 54.267 53.050 -0.400 0.000 0.749 81 N CB -0.756 37.229 38.487 -0.837 0.000 0.892 81 N HN 1.904 nan 8.380 nan 0.000 0.546 82 A N -1.413 121.313 122.820 -0.158 0.000 2.829 82 A HA -0.290 4.030 4.320 0.001 0.000 0.267 82 A C 1.293 178.821 177.584 -0.093 0.000 1.370 82 A CA 2.076 54.049 52.037 -0.107 0.000 0.900 82 A CB -2.503 16.448 19.000 -0.082 0.000 1.044 82 A HN 1.976 nan 8.150 nan 0.000 0.691 83 S N 0.085 115.715 115.700 -0.115 0.000 2.618 83 S HA 0.574 5.044 4.470 0.001 0.000 0.254 83 S C 0.621 175.187 174.600 -0.057 0.000 1.284 83 S CA 0.416 58.567 58.200 -0.083 0.000 0.975 83 S CB 0.455 63.597 63.200 -0.097 0.000 1.022 83 S HN 2.115 nan 8.310 nan 0.000 0.571 84 S N 0.251 115.931 115.700 -0.034 0.000 2.565 84 S HA 0.405 4.875 4.470 0.001 0.000 0.290 84 S C -0.410 174.181 174.600 -0.014 0.000 1.150 84 S CA -1.063 57.137 58.200 -0.000 0.000 1.058 84 S CB 0.193 63.407 63.200 0.023 0.000 1.032 84 S HN 0.662 nan 8.310 nan 0.000 0.510 85 N N 2.955 121.671 118.700 0.025 0.000 2.411 85 N HA 0.061 4.802 4.740 0.001 0.000 0.265 85 N C -0.454 174.997 175.510 -0.099 0.000 1.266 85 N CA 0.349 53.358 53.050 -0.069 0.000 0.889 85 N CB 0.284 38.812 38.487 0.069 0.000 1.069 85 N HN 0.538 nan 8.380 nan 0.000 0.476 86 K N 2.951 123.207 120.400 -0.241 0.000 2.159 86 K HA 0.351 4.672 4.320 0.001 0.000 0.266 86 K C -0.450 175.956 176.600 -0.324 0.000 0.975 86 K CA -0.416 55.792 56.287 -0.132 0.000 0.865 86 K CB 1.075 33.521 32.500 -0.089 0.000 1.087 86 K HN 0.403 nan 8.250 nan 0.000 0.446 87 Y N 0.955 121.253 120.300 -0.003 0.000 2.549 87 Y HA 0.558 5.108 4.550 0.000 0.000 0.339 87 Y C 0.246 176.112 175.900 -0.058 0.000 1.053 87 Y CA -0.950 57.130 58.100 -0.033 0.000 1.105 87 Y CB 1.914 40.377 38.460 0.004 0.000 1.258 87 Y HN 0.315 nan 8.280 nan 0.000 0.478 88 I N 1.746 122.349 120.570 0.055 0.000 2.548 88 I HA 0.246 4.416 4.170 0.001 0.000 0.287 88 I C -0.858 175.233 176.117 -0.044 0.000 1.103 88 I CA -0.687 60.602 61.300 -0.018 0.000 1.049 88 I CB 2.065 40.016 38.000 -0.081 0.000 1.232 88 I HN 0.626 nan 8.210 nan 0.000 0.429 89 S N 5.005 120.678 115.700 -0.044 0.000 2.585 89 S HA 0.545 5.015 4.470 0.001 0.000 0.277 89 S C -0.406 174.152 174.600 -0.070 0.000 1.241 89 S CA -0.475 57.682 58.200 -0.072 0.000 1.041 89 S CB 1.278 64.445 63.200 -0.055 0.000 0.987 89 S HN 0.631 nan 8.310 nan 0.000 0.512 90 c N 3.701 122.257 118.600 -0.074 0.000 2.391 90 c HA 0.588 5.159 4.570 0.001 0.000 0.339 90 c C -1.810 172.261 174.090 -0.031 0.000 1.205 90 c CA -1.336 54.961 56.329 -0.054 0.000 1.937 90 c CB 0.995 43.476 42.510 -0.047 0.000 2.341 90 c HN 0.761 nan 8.230 nan 0.000 0.516 91 P HA 0.188 nan 4.420 nan 0.000 0.269 91 P C -0.410 176.902 177.300 0.020 0.000 1.601 91 P CA 0.410 63.509 63.100 -0.000 0.000 0.831 91 P CB -0.378 31.322 31.700 0.000 0.000 1.688 92 I N -0.843 119.740 120.570 0.022 0.000 2.582 92 I HA 0.297 4.468 4.170 0.001 0.000 0.292 92 I C -0.715 175.425 176.117 0.039 0.000 1.066 92 I CA -1.769 59.564 61.300 0.056 0.000 1.053 92 I CB 2.211 40.274 38.000 0.106 0.000 1.241 92 I HN -0.215 nan 8.210 nan 0.000 0.421 93 E N 7.097 127.337 120.200 0.066 0.000 2.194 93 E HA 0.333 4.683 4.350 0.001 0.000 0.284 93 E C -0.654 175.994 176.600 0.080 0.000 1.035 93 E CA -0.586 55.846 56.400 0.053 0.000 0.836 93 E CB 0.979 30.716 29.700 0.062 0.000 1.070 93 E HN 0.343 nan 8.360 nan 0.000 0.401 94 I N 2.515 123.080 120.570 -0.008 0.000 2.581 94 I HA 0.099 4.270 4.170 0.001 0.000 0.288 94 I C 0.477 176.635 176.117 0.067 0.000 1.047 94 I CA -0.026 61.225 61.300 -0.082 0.000 1.374 94 I CB 0.817 38.673 38.000 -0.239 0.000 1.423 94 I HN 0.569 nan 8.210 nan 0.000 0.549 95 E N 5.452 125.766 120.200 0.190 0.000 2.331 95 E HA 0.320 4.670 4.350 0.001 0.000 0.243 95 E C -0.872 175.826 176.600 0.164 0.000 0.925 95 E CA -0.608 55.896 56.400 0.173 0.000 0.760 95 E CB 1.310 31.131 29.700 0.202 0.000 1.254 95 E HN 0.410 nan 8.360 nan 0.000 0.419 96 L N 1.830 123.107 121.223 0.090 0.000 2.653 96 L HA -0.089 4.251 4.340 0.001 0.000 0.288 96 L C 1.340 178.263 176.870 0.089 0.000 1.243 96 L CA 1.308 56.197 54.840 0.081 0.000 0.906 96 L CB 0.007 42.096 42.059 0.050 0.000 1.154 96 L HN 0.972 nan 8.230 nan 0.000 0.498 97 G N 1.542 110.410 108.800 0.113 0.000 2.131 97 G HA2 -0.165 3.795 3.960 0.001 0.000 0.223 97 G HA3 -0.165 3.795 3.960 0.001 0.000 0.223 97 G C -0.058 174.857 174.900 0.026 0.000 0.990 97 G CA -0.509 44.641 45.100 0.083 0.000 0.671 97 G HN 0.496 nan 8.290 nan 0.000 0.521 98 Q N -1.435 118.406 119.800 0.068 0.000 2.458 98 Q HA 0.619 4.959 4.340 0.001 0.000 0.282 98 Q C -0.557 175.445 176.000 0.004 0.000 1.106 98 Q CA -0.773 55.059 55.803 0.049 0.000 0.814 98 Q CB 1.248 30.067 28.738 0.135 0.000 1.425 98 Q HN 0.320 nan 8.270 nan 0.000 0.437 99 W N 0.880 122.175 121.300 -0.008 0.000 2.313 99 W HA 0.459 5.120 4.660 0.002 0.000 0.328 99 W C -0.525 175.833 176.519 -0.267 0.000 1.197 99 W CA 0.041 57.388 57.345 0.003 0.000 1.235 99 W CB 0.677 30.139 29.460 0.002 0.000 1.158 99 W HN 0.386 nan 8.180 nan 0.000 0.578 100 Y N 0.816 121.346 120.300 0.383 0.000 2.519 100 Y HA 0.172 4.723 4.550 0.001 0.000 0.336 100 Y C -0.270 175.782 175.900 0.253 0.000 1.089 100 Y CA -1.396 56.857 58.100 0.256 0.000 1.025 100 Y CB 1.504 40.062 38.460 0.163 0.000 1.318 100 Y HN 0.326 nan 8.280 nan 0.000 0.452 101 H N 2.507 121.738 119.070 0.268 0.000 2.467 101 H HA 0.771 5.328 4.556 0.001 0.000 0.326 101 H C -1.595 173.836 175.328 0.172 0.000 1.094 101 H CA -0.338 55.816 56.048 0.177 0.000 1.253 101 H CB 1.431 31.254 29.762 0.102 0.000 1.439 101 H HN 0.545 nan 8.280 nan 0.000 0.479 102 V N 4.818 124.528 119.914 -0.340 0.000 2.789 102 V HA 0.315 4.436 4.120 0.001 0.000 0.311 102 V C -0.548 175.455 176.094 -0.152 0.000 1.073 102 V CA -0.567 61.669 62.300 -0.106 0.000 0.921 102 V CB 2.072 33.893 31.823 -0.004 0.000 1.009 102 V HN 0.887 nan 8.190 nan 0.000 0.426 103 c N 2.598 121.245 118.600 0.079 0.000 2.797 103 c HA 0.710 5.281 4.570 0.001 0.000 0.306 103 c C -0.875 173.370 174.090 0.259 0.000 1.207 103 c CA -0.761 55.649 56.329 0.135 0.000 1.507 103 c CB 1.614 44.158 42.510 0.057 0.000 2.028 103 c HN 0.959 nan 8.230 nan 0.000 0.475 104 H N 0.357 119.471 119.070 0.072 0.000 2.547 104 H HA 0.652 5.209 4.556 0.000 0.000 0.342 104 H C -0.752 174.687 175.328 0.185 0.000 1.048 104 H CA -0.206 55.920 56.048 0.131 0.000 1.204 104 H CB 1.459 31.286 29.762 0.109 0.000 1.493 104 H HN 0.372 nan 8.280 nan 0.000 0.511 105 V N 3.800 123.897 119.914 0.305 0.000 2.409 105 V HA 0.236 4.356 4.120 0.001 0.000 0.291 105 V C -0.965 175.337 176.094 0.348 0.000 1.020 105 V CA -0.883 61.577 62.300 0.266 0.000 0.848 105 V CB 1.301 33.237 31.823 0.189 0.000 0.990 105 V HN 0.762 nan 8.190 nan 0.000 0.430 106 W N 4.212 125.624 121.300 0.187 0.000 2.785 106 W HA 0.710 5.370 4.660 0.000 0.000 0.333 106 W C -0.433 176.168 176.519 0.137 0.000 1.062 106 W CA -0.676 56.788 57.345 0.197 0.000 1.233 106 W CB 2.131 31.816 29.460 0.376 0.000 1.413 106 W HN 0.468 nan 8.180 nan 0.000 0.489 107 S N 3.816 118.980 115.700 -0.893 0.000 2.664 107 S HA 0.357 4.828 4.470 0.001 0.000 0.262 107 S C 0.797 174.742 174.600 -1.093 0.000 1.229 107 S CA 0.039 57.697 58.200 -0.904 0.000 1.151 107 S CB 0.343 63.320 63.200 -0.371 0.000 1.054 107 S HN 0.928 nan 8.310 nan 0.000 0.483 108 G N 2.805 110.646 108.800 -1.599 0.000 2.535 108 G HA2 -0.084 3.876 3.960 0.001 0.000 0.218 108 G HA3 -0.084 3.876 3.960 0.001 0.000 0.218 108 G C 1.234 176.001 174.900 -0.222 0.000 1.122 108 G CA 0.924 45.675 45.100 -0.583 0.000 0.769 108 G HN 0.623 nan 8.290 nan 0.000 0.549 109 V N 2.107 121.851 119.914 -0.283 0.000 2.295 109 V HA -0.144 3.976 4.120 0.001 0.000 0.246 109 V C 2.341 178.387 176.094 -0.080 0.000 1.049 109 V CA 2.328 64.543 62.300 -0.141 0.000 1.024 109 V CB -0.220 31.518 31.823 -0.142 0.000 0.648 109 V HN 0.693 nan 8.190 nan 0.000 0.447 110 D N -1.667 118.678 120.400 -0.092 0.000 2.469 110 D HA 0.176 4.817 4.640 0.001 0.000 0.213 110 D C 1.440 177.740 176.300 -0.001 0.000 1.135 110 D CA 0.832 54.811 54.000 -0.036 0.000 0.834 110 D CB 0.696 41.473 40.800 -0.038 0.000 1.009 110 D HN 0.514 nan 8.370 nan 0.000 0.507 111 G N 1.528 110.326 108.800 -0.003 0.000 2.160 111 G HA2 -0.335 3.625 3.960 0.001 0.000 0.251 111 G HA3 -0.335 3.625 3.960 0.001 0.000 0.251 111 G C 0.236 175.207 174.900 0.118 0.000 1.008 111 G CA 0.205 45.377 45.100 0.120 0.000 0.724 111 G HN 0.521 nan 8.290 nan 0.000 0.514 112 R N -0.218 120.298 120.500 0.027 0.000 2.539 112 R HA 0.752 5.093 4.340 0.001 0.000 0.275 112 R C 0.397 176.771 176.300 0.124 0.000 1.077 112 R CA -0.186 55.944 56.100 0.050 0.000 1.097 112 R CB 0.459 30.760 30.300 0.001 0.000 1.018 112 R HN 0.413 nan 8.270 nan 0.000 0.483 113 M N 2.848 122.523 119.600 0.125 0.000 2.393 113 M HA 0.662 5.142 4.480 0.001 0.000 0.299 113 M C -1.794 174.549 176.300 0.071 0.000 1.103 113 M CA -0.469 54.925 55.300 0.157 0.000 0.910 113 M CB 2.215 34.895 32.600 0.135 0.000 1.659 113 M HN 0.713 nan 8.290 nan 0.000 0.445 114 A N 3.958 126.830 122.820 0.086 0.000 2.427 114 A HA 0.737 5.057 4.320 0.001 0.000 0.298 114 A C -1.468 176.135 177.584 0.031 0.000 1.036 114 A CA -0.623 51.426 52.037 0.020 0.000 0.701 114 A CB 1.572 20.627 19.000 0.091 0.000 1.250 114 A HN 1.117 nan 8.150 nan 0.000 0.412 115 V N -0.274 119.554 119.914 -0.144 0.000 2.680 115 V HA 0.925 5.046 4.120 0.001 0.000 0.309 115 V C -1.340 174.660 176.094 -0.156 0.000 1.052 115 V CA -0.886 61.334 62.300 -0.133 0.000 0.908 115 V CB 1.225 32.852 31.823 -0.327 0.000 1.001 115 V HN 0.747 nan 8.190 nan 0.000 0.431 116 Y N 1.984 122.241 120.300 -0.072 0.000 2.485 116 Y HA 0.879 5.429 4.550 0.001 0.000 0.345 116 Y C 0.316 176.231 175.900 0.025 0.000 0.998 116 Y CA -0.588 57.509 58.100 -0.005 0.000 1.059 116 Y CB 2.498 40.979 38.460 0.035 0.000 1.234 116 Y HN 1.068 nan 8.280 nan 0.000 0.461 117 A N 2.122 125.061 122.820 0.197 0.000 2.340 117 A HA 0.610 4.930 4.320 0.001 0.000 0.297 117 A C -0.457 177.263 177.584 0.226 0.000 1.195 117 A CA -0.910 51.238 52.037 0.185 0.000 0.769 117 A CB -0.124 18.945 19.000 0.115 0.000 1.163 117 A HN 0.961 nan 8.150 nan 0.000 0.472 118 N N 1.304 120.173 118.700 0.282 0.000 2.758 118 N HA -0.179 4.561 4.740 0.001 0.000 0.248 118 N C 1.030 176.637 175.510 0.163 0.000 1.076 118 N CA 2.445 55.632 53.050 0.230 0.000 0.696 118 N CB -0.997 37.600 38.487 0.183 0.000 0.979 118 N HN 2.153 nan 8.380 nan 0.000 0.550 119 G N -2.641 106.276 108.800 0.195 0.000 2.245 119 G HA2 -0.339 3.621 3.960 0.001 0.000 0.264 119 G HA3 -0.339 3.621 3.960 0.001 0.000 0.264 119 G C 0.153 175.181 174.900 0.213 0.000 0.985 119 G CA 0.576 45.751 45.100 0.124 0.000 0.625 119 G HN 0.598 nan 8.290 nan 0.000 0.536 120 S N 2.882 118.714 115.700 0.220 0.000 2.525 120 S HA 0.654 5.124 4.470 0.001 0.000 0.290 120 S C -2.134 172.539 174.600 0.121 0.000 1.152 120 S CA -0.900 57.402 58.200 0.170 0.000 1.072 120 S CB 2.625 65.879 63.200 0.090 0.000 1.027 120 S HN 0.355 nan 8.310 nan 0.000 0.500 121 P HA 0.254 nan 4.420 nan 0.000 0.275 121 P C -0.227 176.904 177.300 -0.282 0.000 1.227 121 P CA -0.387 62.407 63.100 -0.510 0.000 0.781 121 P CB 0.776 32.199 31.700 -0.461 0.000 0.906 122 c N 1.835 120.244 118.600 -0.318 0.000 2.611 122 c HA 0.541 5.112 4.570 0.001 0.000 0.282 122 c C 1.278 175.269 174.090 -0.165 0.000 1.321 122 c CA 0.889 57.113 56.329 -0.176 0.000 1.747 122 c CB -0.450 41.971 42.510 -0.148 0.000 2.124 122 c HN 0.851 nan 8.230 nan 0.000 0.531 123 G N 0.097 108.765 108.800 -0.220 0.000 2.352 123 G HA2 0.428 4.389 3.960 0.001 0.000 0.302 123 G HA3 0.428 4.389 3.960 0.001 0.000 0.302 123 G C -0.808 174.002 174.900 -0.150 0.000 1.370 123 G CA 0.110 45.118 45.100 -0.153 0.000 0.918 123 G HN 0.314 nan 8.290 nan 0.000 0.610 124 T N -2.233 112.265 114.554 -0.093 0.000 2.910 124 T HA 0.864 5.215 4.350 0.001 0.000 0.287 124 T C -0.115 174.567 174.700 -0.030 0.000 1.050 124 T CA -0.363 61.702 62.100 -0.059 0.000 1.011 124 T CB 2.240 71.085 68.868 -0.039 0.000 1.195 124 T HN 1.512 nan 8.240 nan 0.000 0.540 125 M N 0.141 119.738 119.600 -0.004 0.000 2.578 125 M HA 0.540 5.020 4.480 0.001 0.000 0.276 125 M C -1.923 174.397 176.300 0.033 0.000 1.245 125 M CA -0.459 54.847 55.300 0.010 0.000 0.871 125 M CB 2.363 34.967 32.600 0.006 0.000 1.722 125 M HN 0.885 nan 8.290 nan 0.000 0.473 126 E N 1.087 121.308 120.200 0.035 0.000 2.355 126 E HA 0.455 4.805 4.350 0.001 0.000 0.261 126 E C -0.882 175.753 176.600 0.059 0.000 0.943 126 E CA -0.968 55.461 56.400 0.048 0.000 0.806 126 E CB 1.104 30.824 29.700 0.033 0.000 1.286 126 E HN 0.846 nan 8.360 nan 0.000 0.424 127 N N -0.162 118.582 118.700 0.072 0.000 2.756 127 N HA -0.134 4.606 4.740 0.001 0.000 0.248 127 N C -1.270 174.296 175.510 0.094 0.000 1.062 127 N CA 0.490 53.586 53.050 0.077 0.000 0.696 127 N CB -0.951 37.567 38.487 0.051 0.000 0.946 127 N HN 0.183 nan 8.380 nan 0.000 0.548 128 V N -0.485 119.520 119.914 0.153 0.000 2.289 128 V HA 0.561 4.681 4.120 0.001 0.000 0.272 128 V C 1.355 177.643 176.094 0.324 0.000 1.026 128 V CA 0.130 62.530 62.300 0.166 0.000 0.807 128 V CB 1.000 32.922 31.823 0.166 0.000 1.044 128 V HN 0.561 nan 8.190 nan 0.000 0.443 129 G N 3.253 112.184 108.800 0.218 0.000 2.153 129 G HA2 -0.299 3.661 3.960 0.001 0.000 0.252 129 G HA3 -0.299 3.661 3.960 0.001 0.000 0.252 129 G C 0.376 175.553 174.900 0.462 0.000 0.994 129 G CA 0.536 45.831 45.100 0.325 0.000 0.698 129 G HN 0.766 nan 8.290 nan 0.000 0.521 130 K N 0.233 120.809 120.400 0.294 0.000 2.530 130 K HA 0.329 4.650 4.320 0.001 0.000 0.280 130 K C 1.736 178.455 176.600 0.199 0.000 1.004 130 K CA 1.324 57.734 56.287 0.206 0.000 1.071 130 K CB -0.414 32.160 32.500 0.125 0.000 0.876 130 K HN 1.505 nan 8.250 nan 0.000 0.487 131 G N 2.426 111.322 108.800 0.161 0.000 2.212 131 G HA2 -0.325 3.636 3.960 0.001 0.000 0.266 131 G HA3 -0.325 3.636 3.960 0.001 0.000 0.266 131 G C -0.027 174.998 174.900 0.207 0.000 0.978 131 G CA 0.814 45.997 45.100 0.138 0.000 0.632 131 G HN 0.916 nan 8.290 nan 0.000 0.537 132 H N 0.785 119.988 119.070 0.222 0.000 2.562 132 H HA 0.631 5.188 4.556 0.001 0.000 0.352 132 H C 0.151 175.678 175.328 0.332 0.000 1.125 132 H CA 0.631 56.838 56.048 0.264 0.000 1.379 132 H CB 0.907 30.850 29.762 0.301 0.000 1.464 132 H HN 0.454 nan 8.280 nan 0.000 0.563 133 Q N 5.300 124.781 119.800 -0.533 0.000 2.275 133 Q HA 0.330 4.670 4.340 0.001 0.000 0.266 133 Q C -1.141 174.542 176.000 -0.528 0.000 1.002 133 Q CA -0.698 54.919 55.803 -0.311 0.000 0.761 133 Q CB 0.908 29.580 28.738 -0.110 0.000 1.255 133 Q HN 0.727 nan 8.270 nan 0.000 0.446 134 I N 3.208 123.634 120.570 -0.241 0.000 2.668 134 I HA 0.007 4.177 4.170 0.001 0.000 0.285 134 I C 0.314 176.424 176.117 -0.010 0.000 1.168 134 I CA 0.225 61.501 61.300 -0.041 0.000 1.424 134 I CB 0.742 38.811 38.000 0.116 0.000 1.377 134 I HN 0.641 nan 8.210 nan 0.000 0.560 135 S N 5.035 120.748 115.700 0.020 0.000 2.576 135 S HA 0.332 4.802 4.470 0.001 0.000 0.272 135 S C 0.489 175.106 174.600 0.029 0.000 1.352 135 S CA -0.895 57.319 58.200 0.024 0.000 1.021 135 S CB 0.958 64.183 63.200 0.042 0.000 0.887 135 S HN 0.754 nan 8.310 nan 0.000 0.542 136 A N 0.841 123.673 122.820 0.021 0.000 2.445 136 A HA 0.547 4.867 4.320 0.001 0.000 0.242 136 A C 1.390 178.988 177.584 0.023 0.000 1.075 136 A CA 0.132 52.182 52.037 0.021 0.000 0.777 136 A CB -0.808 18.201 19.000 0.015 0.000 1.013 136 A HN 1.911 nan 8.150 nan 0.000 0.493 137 G N 0.737 109.551 108.800 0.023 0.000 2.148 137 G HA2 0.087 4.047 3.960 0.001 0.000 0.203 137 G HA3 0.087 4.047 3.960 0.001 0.000 0.203 137 G C 0.774 175.690 174.900 0.027 0.000 0.993 137 G CA 0.242 45.357 45.100 0.024 0.000 0.661 137 G HN 1.959 nan 8.290 nan 0.000 0.518 138 G N 0.248 109.065 108.800 0.030 0.000 2.272 138 G HA2 0.458 4.418 3.960 0.001 0.000 0.247 138 G HA3 0.458 4.418 3.960 0.001 0.000 0.247 138 G C 0.195 175.109 174.900 0.023 0.000 1.272 138 G CA 1.056 46.174 45.100 0.029 0.000 0.921 138 G HN 0.496 nan 8.290 nan 0.000 0.495 139 T N 1.877 116.443 114.554 0.019 0.000 2.799 139 T HA 0.404 4.754 4.350 0.001 0.000 0.286 139 T C 0.203 174.901 174.700 -0.003 0.000 0.973 139 T CA -0.275 61.843 62.100 0.031 0.000 1.035 139 T CB 1.513 70.404 68.868 0.038 0.000 0.932 139 T HN 0.283 nan 8.240 nan 0.000 0.469 140 V N 4.439 124.359 119.914 0.010 0.000 2.435 140 V HA 0.554 4.674 4.120 0.001 0.000 0.290 140 V C -0.138 175.971 176.094 0.026 0.000 1.030 140 V CA -0.619 61.615 62.300 -0.110 0.000 0.881 140 V CB 1.725 33.396 31.823 -0.254 0.000 0.983 140 V HN 0.636 nan 8.190 nan 0.000 0.445 141 V N 5.625 125.490 119.914 -0.083 0.000 2.656 141 V HA 0.551 4.671 4.120 0.001 0.000 0.307 141 V C -0.595 175.448 176.094 -0.085 0.000 1.051 141 V CA -0.577 61.730 62.300 0.012 0.000 0.893 141 V CB 2.176 34.032 31.823 0.056 0.000 0.999 141 V HN 0.595 nan 8.190 nan 0.000 0.426 142 I N 3.137 123.692 120.570 -0.025 0.000 2.441 142 I HA 0.581 4.751 4.170 0.001 0.000 0.295 142 I C 1.171 177.104 176.117 -0.307 0.000 0.994 142 I CA 0.117 61.357 61.300 -0.100 0.000 1.144 142 I CB 0.845 38.872 38.000 0.045 0.000 1.314 142 I HN 0.898 nan 8.210 nan 0.000 0.445 143 G N 4.598 113.137 108.800 -0.435 0.000 2.179 143 G HA2 -0.180 3.780 3.960 0.001 0.000 0.260 143 G HA3 -0.180 3.780 3.960 0.001 0.000 0.260 143 G C 0.147 174.888 174.900 -0.265 0.000 0.977 143 G CA -0.131 44.637 45.100 -0.554 0.000 0.641 143 G HN 0.532 nan 8.290 nan 0.000 0.533 144 Q N -0.616 119.017 119.800 -0.277 0.000 2.418 144 Q HA 0.508 4.848 4.340 0.001 0.000 0.282 144 Q C -1.324 174.541 176.000 -0.226 0.000 1.044 144 Q CA -0.760 54.806 55.803 -0.395 0.000 0.813 144 Q CB 1.790 29.780 28.738 -1.246 0.000 1.428 144 Q HN 0.256 nan 8.270 nan 0.000 0.402 145 E N 2.095 122.230 120.200 -0.109 0.000 2.092 145 E HA 0.219 4.569 4.350 0.001 0.000 0.271 145 E C -0.969 175.664 176.600 0.055 0.000 0.919 145 E CA -0.317 56.020 56.400 -0.105 0.000 0.760 145 E CB 0.885 30.384 29.700 -0.335 0.000 1.106 145 E HN 0.458 nan 8.360 nan 0.000 0.408 146 Q N 2.811 122.651 119.800 0.067 0.000 2.327 146 Q HA 0.164 4.504 4.340 0.001 0.000 0.254 146 Q C -0.167 175.804 176.000 -0.049 0.000 0.952 146 Q CA -0.012 55.836 55.803 0.076 0.000 0.884 146 Q CB 1.040 29.806 28.738 0.047 0.000 1.224 146 Q HN 0.366 nan 8.270 nan 0.000 0.422 147 D N 0.661 121.002 120.400 -0.097 0.000 2.500 147 D HA 0.122 4.762 4.640 0.001 0.000 0.218 147 D C -0.360 175.870 176.300 -0.116 0.000 1.140 147 D CA 0.359 54.296 54.000 -0.105 0.000 0.830 147 D CB 0.879 41.614 40.800 -0.108 0.000 1.055 147 D HN 0.314 nan 8.370 nan 0.000 0.512 148 K N 0.580 120.891 120.400 -0.147 0.000 2.508 148 K HA 0.318 4.638 4.320 0.001 0.000 0.260 148 K C -0.891 175.631 176.600 -0.129 0.000 0.949 148 K CA -0.697 55.503 56.287 -0.145 0.000 0.834 148 K CB 2.204 34.584 32.500 -0.200 0.000 1.365 148 K HN -0.305 nan 8.250 nan 0.000 0.437 149 I N 3.261 123.777 120.570 -0.089 0.000 2.752 149 I HA 0.008 4.178 4.170 0.001 0.000 0.286 149 I C 1.215 177.289 176.117 -0.072 0.000 1.180 149 I CA 1.536 62.802 61.300 -0.056 0.000 1.404 149 I CB -0.563 37.418 38.000 -0.031 0.000 1.389 149 I HN 1.012 nan 8.210 nan 0.000 0.549 150 G N 4.644 113.423 108.800 -0.034 0.000 2.225 150 G HA2 -0.134 3.827 3.960 0.001 0.000 0.267 150 G HA3 -0.134 3.827 3.960 0.001 0.000 0.267 150 G C 0.463 175.218 174.900 -0.242 0.000 1.024 150 G CA 0.314 45.411 45.100 -0.005 0.000 0.784 150 G HN 1.223 nan 8.290 nan 0.000 0.507 151 G N -2.916 105.583 108.800 -0.502 0.000 2.561 151 G HA2 0.731 4.691 3.960 0.001 0.000 0.310 151 G HA3 0.731 4.691 3.960 0.001 0.000 0.310 151 G C 0.764 175.088 174.900 -0.960 0.000 1.292 151 G CA 1.038 45.500 45.100 -1.064 0.000 0.811 151 G HN 2.143 nan 8.290 nan 0.000 0.482 152 G N -0.959 107.324 108.800 -0.862 0.000 2.324 152 G HA2 -0.003 3.958 3.960 0.001 0.000 0.292 152 G HA3 -0.003 3.958 3.960 0.001 0.000 0.292 152 G C -0.165 174.484 174.900 -0.418 0.000 1.079 152 G CA 0.303 45.099 45.100 -0.507 0.000 1.026 152 G HN 0.984 nan 8.290 nan 0.000 0.506 153 F N 0.179 119.844 119.950 -0.474 0.000 2.384 153 F HA 0.523 5.050 4.527 0.001 0.000 0.338 153 F C 0.976 176.611 175.800 -0.275 0.000 1.103 153 F CA -1.374 56.353 58.000 -0.454 0.000 1.157 153 F CB 1.000 39.575 39.000 -0.708 0.000 1.167 153 F HN 0.216 nan 8.300 nan 0.000 0.529 154 E N 2.015 122.329 120.200 0.190 0.000 2.155 154 E HA 0.122 4.472 4.350 0.001 0.000 0.264 154 E C 0.575 177.370 176.600 0.325 0.000 0.886 154 E CA -0.253 56.282 56.400 0.225 0.000 0.752 154 E CB 1.322 31.089 29.700 0.112 0.000 1.133 154 E HN 0.764 nan 8.360 nan 0.000 0.414 155 E N 3.406 123.858 120.200 0.421 0.000 2.273 155 E HA -0.301 4.050 4.350 0.001 0.000 0.198 155 E C 1.454 178.145 176.600 0.152 0.000 1.002 155 E CA 1.069 57.627 56.400 0.263 0.000 0.828 155 E CB 0.051 29.813 29.700 0.104 0.000 0.747 155 E HN 0.467 nan 8.360 nan 0.000 0.491 156 Q N 1.166 121.045 119.800 0.132 0.000 2.435 156 Q HA -0.069 4.271 4.340 0.001 0.000 0.207 156 Q C 0.902 176.975 176.000 0.122 0.000 0.956 156 Q CA 1.103 56.957 55.803 0.084 0.000 0.917 156 Q CB 0.156 28.932 28.738 0.063 0.000 0.997 156 Q HN 0.539 nan 8.270 nan 0.000 0.497 157 E N 1.413 121.725 120.200 0.187 0.000 2.476 157 E HA 0.076 4.426 4.350 0.001 0.000 0.199 157 E C 0.297 177.103 176.600 0.344 0.000 1.021 157 E CA 0.233 56.818 56.400 0.307 0.000 0.907 157 E CB 0.650 30.475 29.700 0.207 0.000 0.974 157 E HN 0.404 nan 8.360 nan 0.000 0.489 158 S N 0.356 116.201 115.700 0.241 0.000 2.589 158 S HA 0.140 4.610 4.470 0.001 0.000 0.265 158 S C -0.539 174.268 174.600 0.346 0.000 1.342 158 S CA -0.658 57.681 58.200 0.230 0.000 1.005 158 S CB 0.741 64.051 63.200 0.183 0.000 0.909 158 S HN 0.323 nan 8.310 nan 0.000 0.555 159 W N 0.802 122.160 121.300 0.096 0.000 2.683 159 W HA 0.623 5.283 4.660 0.000 0.000 0.329 159 W C -1.106 175.391 176.519 -0.036 0.000 1.037 159 W CA -0.344 57.077 57.345 0.128 0.000 1.232 159 W CB 1.799 31.245 29.460 -0.024 0.000 1.390 159 W HN 0.753 nan 8.180 nan 0.000 0.465 160 S N 3.312 118.474 115.700 -0.895 0.000 2.578 160 S HA 0.958 5.428 4.470 0.001 0.000 0.301 160 S C 0.012 173.531 174.600 -1.803 0.000 1.091 160 S CA 0.049 57.731 58.200 -0.863 0.000 1.032 160 S CB 1.684 64.705 63.200 -0.299 0.000 1.064 160 S HN 1.050 nan 8.310 nan 0.000 0.508 161 G N 1.330 109.215 108.800 -1.526 0.000 2.320 161 G HA2 0.216 4.177 3.960 0.001 0.000 0.274 161 G HA3 0.216 4.177 3.960 0.001 0.000 0.274 161 G C -2.166 172.140 174.900 -0.991 0.000 1.324 161 G CA -0.878 42.959 45.100 -2.105 0.000 0.957 161 G HN 0.582 nan 8.290 nan 0.000 0.481 162 E N -0.783 119.045 120.200 -0.621 0.000 2.227 162 E HA 0.729 5.079 4.350 0.001 0.000 0.268 162 E C -0.883 175.809 176.600 0.153 0.000 0.907 162 E CA -0.752 55.549 56.400 -0.164 0.000 0.786 162 E CB 2.843 32.396 29.700 -0.245 0.000 1.191 162 E HN 0.588 nan 8.360 nan 0.000 0.411 163 L N 1.247 122.666 121.223 0.326 0.000 2.466 163 L HA 0.662 5.002 4.340 0.001 0.000 0.258 163 L C -1.428 175.525 176.870 0.139 0.000 0.973 163 L CA -0.212 54.806 54.840 0.297 0.000 0.826 163 L CB 1.999 44.217 42.059 0.266 0.000 1.372 163 L HN 0.771 nan 8.230 nan 0.000 0.409 164 S N 1.340 116.969 115.700 -0.118 0.000 2.595 164 S HA 0.396 4.867 4.470 0.001 0.000 0.270 164 S C -0.770 173.391 174.600 -0.732 0.000 1.145 164 S CA 0.018 57.897 58.200 -0.535 0.000 0.825 164 S CB 1.497 64.640 63.200 -0.096 0.000 1.107 164 S HN 0.945 nan 8.310 nan 0.000 0.461 165 D N -0.282 119.456 120.400 -1.104 0.000 2.746 165 D HA -0.149 4.492 4.640 0.001 0.000 0.236 165 D C -0.459 175.622 176.300 -0.365 0.000 1.129 165 D CA 0.862 54.586 54.000 -0.460 0.000 0.691 165 D CB -1.252 39.468 40.800 -0.134 0.000 1.077 165 D HN 0.868 nan 8.370 nan 0.000 0.432 166 L N 1.140 121.997 121.223 -0.610 0.000 2.433 166 L HA 0.309 4.650 4.340 0.001 0.000 0.275 166 L C -0.277 176.577 176.870 -0.027 0.000 1.128 166 L CA 0.562 55.255 54.840 -0.246 0.000 0.875 166 L CB 0.791 42.735 42.059 -0.192 0.000 1.171 166 L HN 0.024 nan 8.230 nan 0.000 0.463 167 Q N 4.734 124.480 119.800 -0.090 0.000 2.356 167 Q HA 0.653 4.993 4.340 0.001 0.000 0.270 167 Q C -1.353 174.448 176.000 -0.331 0.000 1.058 167 Q CA -0.608 55.039 55.803 -0.259 0.000 0.802 167 Q CB 2.592 31.165 28.738 -0.275 0.000 1.303 167 Q HN 0.500 nan 8.270 nan 0.000 0.444 168 V N 1.866 121.458 119.914 -0.538 0.000 2.686 168 V HA 0.529 4.649 4.120 0.001 0.000 0.306 168 V C -1.038 174.815 176.094 -0.402 0.000 1.065 168 V CA -0.805 61.294 62.300 -0.336 0.000 0.894 168 V CB 2.199 33.857 31.823 -0.274 0.000 1.004 168 V HN 0.625 nan 8.190 nan 0.000 0.424 169 W N 2.355 123.594 121.300 -0.102 0.000 2.736 169 W HA 0.375 5.035 4.660 -0.000 0.000 0.335 169 W C -0.111 176.361 176.519 -0.078 0.000 1.059 169 W CA -0.662 56.638 57.345 -0.074 0.000 1.226 169 W CB 2.324 31.746 29.460 -0.064 0.000 1.416 169 W HN 0.820 nan 8.180 nan 0.000 0.505 170 D N -0.218 120.275 120.400 0.155 0.000 2.413 170 D HA 0.058 4.698 4.640 0.001 0.000 0.237 170 D C -0.056 176.282 176.300 0.062 0.000 1.171 170 D CA 0.378 54.421 54.000 0.073 0.000 0.839 170 D CB 0.222 41.043 40.800 0.035 0.000 0.950 170 D HN 0.262 nan 8.370 nan 0.000 0.499 171 E N -0.457 119.800 120.200 0.094 0.000 2.343 171 E HA 0.615 4.966 4.350 0.001 0.000 0.270 171 E C -1.092 175.495 176.600 -0.023 0.000 0.895 171 E CA -1.373 55.035 56.400 0.013 0.000 0.767 171 E CB 2.156 31.857 29.700 0.002 0.000 1.248 171 E HN 0.111 nan 8.360 nan 0.000 0.440 172 A N 3.785 126.565 122.820 -0.067 0.000 2.666 172 A HA 0.278 4.599 4.320 0.001 0.000 0.312 172 A C 0.189 177.705 177.584 -0.115 0.000 1.471 172 A CA -0.322 51.672 52.037 -0.071 0.000 1.134 172 A CB -0.545 18.408 19.000 -0.079 0.000 1.129 172 A HN 0.501 nan 8.150 nan 0.000 0.539 173 L N 2.124 123.232 121.223 -0.191 0.000 2.529 173 L HA 0.066 4.406 4.340 0.001 0.000 0.287 173 L C 1.555 178.308 176.870 -0.195 0.000 1.241 173 L CA 0.165 54.832 54.840 -0.289 0.000 0.857 173 L CB 0.176 41.941 42.059 -0.489 0.000 1.113 173 L HN 0.824 nan 8.230 nan 0.000 0.504 174 T N -2.089 112.363 114.554 -0.171 0.000 2.816 174 T HA 0.016 4.366 4.350 0.001 0.000 0.282 174 T C 1.058 175.708 174.700 -0.083 0.000 0.993 174 T CA -0.193 61.862 62.100 -0.076 0.000 0.994 174 T CB 1.406 70.255 68.868 -0.030 0.000 1.025 174 T HN 0.681 nan 8.240 nan 0.000 0.529 175 T N -0.935 113.649 114.554 0.050 0.000 2.833 175 T HA -0.193 4.158 4.350 0.001 0.000 0.269 175 T C 1.676 176.410 174.700 0.057 0.000 1.054 175 T CA 1.860 64.040 62.100 0.134 0.000 1.135 175 T CB -0.784 68.234 68.868 0.251 0.000 0.869 175 T HN 0.869 nan 8.240 nan 0.000 0.466 176 H N 0.456 119.503 119.070 -0.039 0.000 2.462 176 H HA 0.142 4.699 4.556 0.000 0.000 0.292 176 H C 2.274 177.539 175.328 -0.105 0.000 1.049 176 H CA 1.562 57.577 56.048 -0.054 0.000 1.334 176 H CB -0.045 29.691 29.762 -0.045 0.000 1.404 176 H HN 0.455 nan 8.280 nan 0.000 0.544 177 Q N -0.406 119.208 119.800 -0.311 0.000 2.020 177 Q HA -0.069 4.272 4.340 0.001 0.000 0.198 177 Q C 2.480 178.240 176.000 -0.401 0.000 0.974 177 Q CA 1.401 56.958 55.803 -0.411 0.000 0.829 177 Q CB -0.027 28.492 28.738 -0.366 0.000 0.894 177 Q HN 0.313 nan 8.270 nan 0.000 0.433 178 V N 1.877 121.546 119.914 -0.409 0.000 2.370 178 V HA -0.322 3.799 4.120 0.001 0.000 0.252 178 V C 2.534 178.456 176.094 -0.287 0.000 1.068 178 V CA 2.211 64.249 62.300 -0.437 0.000 1.061 178 V CB -0.865 30.465 31.823 -0.822 0.000 0.656 178 V HN 0.500 nan 8.190 nan 0.000 0.455 179 S N 0.483 116.048 115.700 -0.225 0.000 2.383 179 S HA -0.212 4.258 4.470 0.001 0.000 0.227 179 S C 2.032 176.522 174.600 -0.183 0.000 1.026 179 S CA 1.722 59.836 58.200 -0.143 0.000 0.981 179 S CB -0.896 62.269 63.200 -0.059 0.000 0.818 179 S HN 0.769 nan 8.310 nan 0.000 0.472 180 T N -0.304 114.102 114.554 -0.247 0.000 3.055 180 T HA 0.123 4.474 4.350 0.001 0.000 0.265 180 T C 1.675 176.269 174.700 -0.177 0.000 1.111 180 T CA 0.808 62.784 62.100 -0.206 0.000 1.118 180 T CB -0.614 68.110 68.868 -0.241 0.000 0.909 180 T HN 0.263 nan 8.240 nan 0.000 0.501 181 V N 1.479 121.270 119.914 -0.204 0.000 2.488 181 V HA 0.170 4.290 4.120 0.001 0.000 0.246 181 V C 3.181 179.097 176.094 -0.296 0.000 1.046 181 V CA 1.239 63.450 62.300 -0.149 0.000 1.053 181 V CB -1.177 30.585 31.823 -0.101 0.000 0.679 181 V HN 0.644 nan 8.190 nan 0.000 0.458 182 A N 0.678 123.208 122.820 -0.483 0.000 1.970 182 A HA 0.006 4.326 4.320 0.001 0.000 0.216 182 A C 1.665 178.999 177.584 -0.416 0.000 1.170 182 A CA 0.871 52.375 52.037 -0.888 0.000 0.645 182 A CB -0.472 18.137 19.000 -0.653 0.000 0.816 182 A HN 0.625 nan 8.150 nan 0.000 0.447 183 S N -1.056 114.505 115.700 -0.231 0.000 2.549 183 S HA 0.081 4.551 4.470 0.001 0.000 0.286 183 S C 1.019 175.549 174.600 -0.115 0.000 1.314 183 S CA -0.102 58.017 58.200 -0.135 0.000 1.062 183 S CB 0.602 63.747 63.200 -0.093 0.000 0.865 183 S HN 0.349 nan 8.310 nan 0.000 0.498 184 c N 2.784 121.332 118.600 -0.087 0.000 2.462 184 c HA -0.066 4.505 4.570 0.001 0.000 0.278 184 c C 2.809 176.867 174.090 -0.053 0.000 1.253 184 c CA 0.885 57.170 56.329 -0.073 0.000 1.713 184 c CB -1.451 41.019 42.510 -0.067 0.000 2.049 184 c HN 1.049 nan 8.230 nan 0.000 0.477 185 N N 1.224 119.898 118.700 -0.043 0.000 2.515 185 N HA 0.026 4.767 4.740 0.001 0.000 0.185 185 N C 0.970 176.463 175.510 -0.029 0.000 1.109 185 N CA 0.960 53.992 53.050 -0.030 0.000 0.903 185 N CB -0.526 37.947 38.487 -0.023 0.000 0.969 185 N HN 0.499 nan 8.380 nan 0.000 0.450 186 G N 1.464 110.240 108.800 -0.040 0.000 2.504 186 G HA2 0.109 4.069 3.960 0.001 0.000 0.291 186 G HA3 0.109 4.069 3.960 0.001 0.000 0.291 186 G C 1.036 175.921 174.900 -0.026 0.000 1.345 186 G CA -0.227 44.850 45.100 -0.040 0.000 1.090 186 G HN 0.211 nan 8.290 nan 0.000 0.591 187 I N -0.304 120.252 120.570 -0.024 0.000 3.111 187 I HA 0.016 4.187 4.170 0.001 0.000 0.272 187 I C 0.461 176.581 176.117 0.005 0.000 1.268 187 I CA 0.038 61.333 61.300 -0.008 0.000 1.467 187 I CB -0.252 37.744 38.000 -0.006 0.000 1.087 187 I HN 0.194 nan 8.210 nan 0.000 0.467 188 R N 0.365 120.864 120.500 -0.001 0.000 2.564 188 R HA -0.135 4.205 4.340 0.001 0.000 0.298 188 R C -2.500 173.838 176.300 0.063 0.000 1.011 188 R CA 0.088 56.202 56.100 0.023 0.000 0.867 188 R CB -1.833 28.478 30.300 0.019 0.000 2.352 188 R HN 0.215 nan 8.270 nan 0.000 0.511 189 P HA 0.343 nan 4.420 nan 0.000 0.276 189 P C -0.110 177.326 177.300 0.227 0.000 1.252 189 P CA -0.469 62.742 63.100 0.185 0.000 0.802 189 P CB 0.856 32.698 31.700 0.236 0.000 1.035 190 R N 0.101 120.708 120.500 0.179 0.000 2.711 190 R HA 0.611 4.952 4.340 0.001 0.000 0.284 190 R C 0.266 176.380 176.300 -0.310 0.000 0.968 190 R CA -0.796 55.290 56.100 -0.022 0.000 0.924 190 R CB 1.684 31.970 30.300 -0.024 0.000 1.162 190 R HN 0.590 nan 8.270 nan 0.000 0.465 191 G N 0.914 109.175 108.800 -0.899 0.000 2.544 191 G HA2 -0.064 3.896 3.960 0.001 0.000 0.242 191 G HA3 -0.064 3.896 3.960 0.001 0.000 0.242 191 G C 0.719 175.140 174.900 -0.798 0.000 1.247 191 G CA -0.501 43.570 45.100 -1.714 0.000 0.840 191 G HN 0.836 nan 8.290 nan 0.000 0.578 192 N N 0.688 118.974 118.700 -0.689 0.000 2.395 192 N HA -0.102 4.639 4.740 0.001 0.000 0.175 192 N C 1.584 176.980 175.510 -0.190 0.000 1.029 192 N CA 0.815 53.721 53.050 -0.239 0.000 0.897 192 N CB 0.113 38.577 38.487 -0.039 0.000 0.991 192 N HN 0.255 nan 8.380 nan 0.000 0.441 193 V N 0.615 120.386 119.914 -0.238 0.000 2.685 193 V HA 0.284 4.404 4.120 0.001 0.000 0.244 193 V C 0.973 176.957 176.094 -0.182 0.000 1.054 193 V CA 0.704 62.910 62.300 -0.157 0.000 1.076 193 V CB 0.129 31.881 31.823 -0.119 0.000 0.725 193 V HN 0.169 nan 8.190 nan 0.000 0.467 194 I N -0.171 120.243 120.570 -0.260 0.000 2.586 194 I HA 0.315 4.485 4.170 0.001 0.000 0.288 194 I C -0.839 175.157 176.117 -0.203 0.000 1.147 194 I CA -0.024 61.139 61.300 -0.228 0.000 1.047 194 I CB 2.166 39.982 38.000 -0.307 0.000 1.244 194 I HN 0.015 nan 8.210 nan 0.000 0.429 195 S N 6.825 122.479 115.700 -0.076 0.000 2.530 195 S HA 0.286 4.757 4.470 0.001 0.000 0.322 195 S C -0.561 174.149 174.600 0.183 0.000 1.085 195 S CA -0.521 57.671 58.200 -0.012 0.000 1.096 195 S CB 1.004 64.182 63.200 -0.037 0.000 0.988 195 S HN 0.631 nan 8.310 nan 0.000 0.466 196 W N 7.448 128.765 121.300 0.028 0.000 2.493 196 W HA -0.073 4.587 4.660 -0.000 0.000 0.337 196 W C 0.409 177.024 176.519 0.160 0.000 1.234 196 W CA 0.231 57.658 57.345 0.136 0.000 1.286 196 W CB 0.100 29.620 29.460 0.099 0.000 1.188 196 W HN 0.860 nan 8.180 nan 0.000 0.564 197 M N 2.014 121.417 119.600 -0.329 0.000 2.884 197 M HA -0.352 4.128 4.480 0.001 0.000 0.174 197 M C 1.125 177.360 176.300 -0.109 0.000 0.656 197 M CA 2.190 57.294 55.300 -0.328 0.000 0.665 197 M CB -1.748 30.646 32.600 -0.344 0.000 2.408 197 M HN 0.635 nan 8.290 nan 0.000 0.274 198 E N 0.088 120.286 120.200 -0.003 0.000 2.170 198 E HA -0.019 4.332 4.350 0.001 0.000 0.191 198 E C 0.092 176.711 176.600 0.032 0.000 0.981 198 E CA 0.557 56.960 56.400 0.004 0.000 0.830 198 E CB 0.240 29.948 29.700 0.014 0.000 0.775 198 E HN 0.524 nan 8.360 nan 0.000 0.470 199 D N 1.263 121.733 120.400 0.116 0.000 2.280 199 D HA 0.076 4.716 4.640 0.001 0.000 0.236 199 D C -0.386 176.074 176.300 0.267 0.000 1.082 199 D CA -0.049 54.057 54.000 0.176 0.000 0.834 199 D CB 1.685 42.602 40.800 0.195 0.000 1.100 199 D HN 0.017 nan 8.370 nan 0.000 0.486 200 S N 1.752 117.518 115.700 0.110 0.000 2.572 200 S HA 0.473 4.943 4.470 0.001 0.000 0.279 200 S C -0.153 174.487 174.600 0.067 0.000 1.341 200 S CA -0.378 57.791 58.200 -0.051 0.000 1.043 200 S CB 0.269 63.404 63.200 -0.108 0.000 0.887 200 S HN 0.421 nan 8.310 nan 0.000 0.516 201 F N -1.180 118.661 119.950 -0.181 0.000 2.664 201 F HA 0.818 5.345 4.527 0.000 0.000 0.317 201 F C -1.264 174.399 175.800 -0.227 0.000 1.108 201 F CA -1.659 56.138 58.000 -0.337 0.000 0.957 201 F CB 0.687 39.116 39.000 -0.950 0.000 1.365 201 F HN 0.413 nan 8.300 nan 0.000 0.475 202 V N 1.439 121.408 119.914 0.092 0.000 2.547 202 V HA 0.856 4.976 4.120 0.001 0.000 0.299 202 V C -0.070 176.068 176.094 0.075 0.000 1.040 202 V CA -0.487 61.834 62.300 0.035 0.000 0.913 202 V CB 1.130 32.978 31.823 0.042 0.000 0.992 202 V HN 1.170 nan 8.190 nan 0.000 0.449 203 A N 2.751 125.575 122.820 0.007 0.000 2.365 203 A HA 0.863 5.183 4.320 0.001 0.000 0.318 203 A C -1.002 176.536 177.584 -0.077 0.000 1.091 203 A CA -0.376 51.644 52.037 -0.027 0.000 0.763 203 A CB 1.651 20.666 19.000 0.025 0.000 1.248 203 A HN 0.792 nan 8.150 nan 0.000 0.442 204 D N 0.226 120.541 120.400 -0.142 0.000 2.622 204 D HA 0.399 5.040 4.640 0.001 0.000 0.255 204 D C -1.305 175.016 176.300 0.035 0.000 1.246 204 D CA 0.219 54.196 54.000 -0.038 0.000 0.795 204 D CB 1.425 42.239 40.800 0.024 0.000 1.369 204 D HN 0.510 nan 8.370 nan 0.000 0.425 205 D N 0.964 121.427 120.400 0.105 0.000 2.746 205 D HA -0.064 4.577 4.640 0.001 0.000 0.236 205 D C 0.789 177.149 176.300 0.098 0.000 1.129 205 D CA 1.804 55.886 54.000 0.137 0.000 0.691 205 D CB -1.445 39.503 40.800 0.246 0.000 1.077 205 D HN 0.897 nan 8.370 nan 0.000 0.432 206 G N -1.566 107.268 108.800 0.057 0.000 2.160 206 G HA2 -0.175 3.785 3.960 0.001 0.000 0.244 206 G HA3 -0.175 3.785 3.960 0.001 0.000 0.244 206 G C 0.488 175.397 174.900 0.015 0.000 1.022 206 G CA 0.459 45.581 45.100 0.037 0.000 0.741 206 G HN 1.290 nan 8.290 nan 0.000 0.508 207 V N -1.078 118.828 119.914 -0.015 0.000 2.740 207 V HA 0.637 4.758 4.120 0.001 0.000 0.303 207 V C 0.906 176.951 176.094 -0.082 0.000 1.054 207 V CA -1.191 61.041 62.300 -0.113 0.000 1.106 207 V CB 1.051 32.748 31.823 -0.211 0.000 0.957 207 V HN 0.286 nan 8.190 nan 0.000 0.486 208 I N 4.391 124.904 120.570 -0.096 0.000 2.353 208 I HA 0.448 4.618 4.170 0.001 0.000 0.293 208 I C 0.067 176.171 176.117 -0.020 0.000 0.992 208 I CA -0.623 60.658 61.300 -0.031 0.000 1.268 208 I CB 1.206 39.209 38.000 0.005 0.000 1.387 208 I HN 0.464 nan 8.210 nan 0.000 0.478 209 V N 5.565 125.486 119.914 0.012 0.000 2.398 209 V HA 0.884 5.005 4.120 0.001 0.000 0.286 209 V C 0.611 176.741 176.094 0.061 0.000 1.026 209 V CA -0.137 62.188 62.300 0.043 0.000 0.868 209 V CB 1.083 32.925 31.823 0.030 0.000 0.982 209 V HN 1.074 nan 8.190 nan 0.000 0.443 210 G N 4.063 112.919 108.800 0.094 0.000 2.933 210 G HA2 0.722 4.682 3.960 0.001 0.000 0.203 210 G HA3 0.722 4.682 3.960 0.001 0.000 0.203 210 G C -1.450 173.510 174.900 0.099 0.000 1.170 210 G CA -0.539 44.619 45.100 0.098 0.000 0.880 210 G HN 0.503 nan 8.290 nan 0.000 0.573 211 I N 0.686 121.307 120.570 0.084 0.000 2.619 211 I HA 0.431 4.601 4.170 0.001 0.000 0.292 211 I C -0.316 175.743 176.117 -0.096 0.000 1.100 211 I CA -0.743 60.546 61.300 -0.019 0.000 1.043 211 I CB 2.428 40.365 38.000 -0.105 0.000 1.239 211 I HN 0.417 nan 8.210 nan 0.000 0.420 212 S N 3.512 119.121 115.700 -0.152 0.000 2.489 212 S HA 0.295 4.765 4.470 0.001 0.000 0.277 212 S C 0.158 174.490 174.600 -0.448 0.000 1.230 212 S CA -0.205 57.847 58.200 -0.248 0.000 1.053 212 S CB 0.114 62.997 63.200 -0.529 0.000 0.955 212 S HN 0.581 nan 8.310 nan 0.000 0.488 213 H N 4.222 123.235 119.070 -0.095 0.000 2.519 213 H HA 0.269 4.825 4.556 0.000 0.000 0.289 213 H C 1.365 176.580 175.328 -0.188 0.000 1.040 213 H CA 0.035 56.037 56.048 -0.076 0.000 1.165 213 H CB 0.104 29.898 29.762 0.053 0.000 1.462 213 H HN 0.643 nan 8.280 nan 0.000 0.555 214 M N -0.675 118.628 119.600 -0.495 0.000 2.077 214 M HA -0.196 4.284 4.480 0.001 0.000 0.261 214 M C 1.299 177.463 176.300 -0.226 0.000 1.070 214 M CA 1.796 56.796 55.300 -0.501 0.000 1.125 214 M CB -0.077 31.944 32.600 -0.966 0.000 1.339 214 M HN 0.454 nan 8.290 nan 0.000 0.409 215 c N -0.438 118.018 118.600 -0.239 0.000 2.631 215 c HA 0.114 4.684 4.570 0.001 0.000 0.283 215 c C 1.722 175.767 174.090 -0.076 0.000 1.295 215 c CA 0.175 56.423 56.329 -0.134 0.000 1.697 215 c CB -0.118 42.311 42.510 -0.135 0.000 2.128 215 c HN 0.576 nan 8.230 nan 0.000 0.503 216 S N 0.267 115.921 115.700 -0.076 0.000 2.489 216 S HA 0.615 5.085 4.470 0.001 0.000 0.291 216 S C -0.677 173.946 174.600 0.038 0.000 1.151 216 S CA -0.466 57.719 58.200 -0.024 0.000 1.082 216 S CB 0.527 63.707 63.200 -0.034 0.000 1.019 216 S HN 0.257 nan 8.310 nan 0.000 0.492 217 L N 0.000 121.264 121.223 0.069 0.000 2.949 217 L HA 0.000 4.340 4.340 0.001 0.000 0.249 217 L CA 0.000 54.918 54.840 0.129 0.000 0.813 217 L CB 0.000 42.100 42.059 0.069 0.000 0.961 217 L HN 0.000 nan 8.230 nan 0.000 0.502