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 3blx_1_C DATA FIRST_RESID 8 DATA SEQUENCE RTLPKKYGGR FTVTLIPGDG VGKEITDSVR TIFEAENIPI DWETINIKQT DATA SEQUENCE DHKEGVYEAV ESLKRNKIGL KGLWHTPADQ TGHGSLNVAL RKQLDIYANV DATA SEQUENCE ALFKSLKGVK TRIPDIDLIV IRENTEGEFS GLEHESVPGV VESLKVMTRP DATA SEQUENCE KTERIARFAF DFAKKYNRKS VTAVHKANIM KLGDGLFRNI ITEIGQKEYP DATA SEQUENCE DIDVSSIIVD NASMQAVAKP HQFDVLVTPS MYGTILGNIG AALIGGPGLV DATA SEQUENCE AGANFGRDYA VFEPGSRHVX XXXKGQNVAN PTAMILSSTL MLNHLGLNEY DATA SEQUENCE ATRISKAVHE TIAEGKHTTR DIGGSSSTTD FTNEIINKLS TM 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 8 R HA 0.000 nan 4.340 nan 0.000 0.208 8 R C 0.000 176.301 176.300 0.002 0.000 0.893 8 R CA 0.000 56.101 56.100 0.002 0.000 0.921 8 R CB 0.000 30.308 30.300 0.013 0.000 0.687 9 T N -0.399 114.152 114.554 -0.005 0.000 3.145 9 T HA 0.444 4.799 4.350 0.007 0.000 0.255 9 T C 0.405 175.100 174.700 -0.009 0.000 1.039 9 T CA -0.433 61.654 62.100 -0.022 0.000 0.928 9 T CB 0.013 68.861 68.868 -0.033 0.000 1.029 9 T HN 0.071 nan 8.240 nan 0.000 0.554 10 L N 1.625 122.852 121.223 0.007 0.000 2.421 10 L HA 0.497 4.842 4.340 0.007 0.000 0.263 10 L C -2.067 174.836 176.870 0.055 0.000 1.122 10 L CA -2.731 52.129 54.840 0.032 0.000 0.804 10 L CB 0.230 42.302 42.059 0.021 0.000 1.150 10 L HN -0.045 nan 8.230 nan 0.000 0.457 11 P HA -0.097 nan 4.420 nan 0.000 0.266 11 P C -0.937 176.418 177.300 0.090 0.000 1.180 11 P CA 0.033 63.229 63.100 0.160 0.000 0.765 11 P CB 0.314 32.180 31.700 0.276 0.000 0.806 12 K N 2.987 123.423 120.400 0.060 0.000 2.383 12 K HA 0.156 4.480 4.320 0.007 0.000 0.286 12 K C -0.197 176.280 176.600 -0.205 0.000 1.051 12 K CA 0.057 56.284 56.287 -0.100 0.000 0.974 12 K CB 0.129 32.613 32.500 -0.026 0.000 0.968 12 K HN 0.303 nan 8.250 nan 0.000 0.475 13 K N 4.564 124.651 120.400 -0.521 0.000 2.553 13 K HA 0.212 4.536 4.320 0.007 0.000 0.250 13 K C -1.971 174.195 176.600 -0.722 0.000 0.953 13 K CA -0.648 55.280 56.287 -0.599 0.000 0.800 13 K CB 0.973 33.102 32.500 -0.619 0.000 1.243 13 K HN 0.519 nan 8.250 nan 0.000 0.435 14 Y N 0.632 120.813 120.300 -0.200 0.000 2.361 14 Y HA 0.288 4.843 4.550 0.007 0.000 0.337 14 Y C 0.946 176.756 175.900 -0.150 0.000 0.965 14 Y CA -0.433 57.586 58.100 -0.136 0.000 1.091 14 Y CB 2.442 40.851 38.460 -0.086 0.000 1.182 14 Y HN 0.917 nan 8.280 nan 0.000 0.450 15 G N 1.883 110.702 108.800 0.033 0.000 2.379 15 G HA2 -0.065 3.899 3.960 0.007 0.000 0.297 15 G HA3 -0.065 3.899 3.960 0.007 0.000 0.297 15 G C 1.090 175.939 174.900 -0.085 0.000 1.004 15 G CA 0.931 46.018 45.100 -0.022 0.000 0.921 15 G HN 1.821 nan 8.290 nan 0.000 0.511 16 G N -1.764 106.931 108.800 -0.176 0.000 2.176 16 G HA2 -0.270 3.694 3.960 0.007 0.000 0.253 16 G HA3 -0.270 3.694 3.960 0.007 0.000 0.253 16 G C 0.427 175.142 174.900 -0.309 0.000 0.979 16 G CA 0.773 45.735 45.100 -0.230 0.000 0.641 16 G HN 1.102 nan 8.290 nan 0.000 0.530 17 R N -0.346 119.988 120.500 -0.275 0.000 2.393 17 R HA 0.611 4.955 4.340 0.007 0.000 0.310 17 R C -0.715 175.385 176.300 -0.333 0.000 0.968 17 R CA -0.667 55.296 56.100 -0.229 0.000 0.867 17 R CB 0.867 31.117 30.300 -0.083 0.000 1.124 17 R HN 0.092 nan 8.270 nan 0.000 0.450 18 F N 0.666 120.555 119.950 -0.102 0.000 2.394 18 F HA 0.203 4.734 4.527 0.007 0.000 0.340 18 F C 0.905 176.642 175.800 -0.105 0.000 1.105 18 F CA -0.277 57.661 58.000 -0.103 0.000 1.124 18 F CB 1.577 40.511 39.000 -0.111 0.000 1.145 18 F HN 0.292 nan 8.300 nan 0.000 0.505 19 T N 3.852 118.476 114.554 0.117 0.000 2.728 19 T HA 0.441 4.796 4.350 0.007 0.000 0.296 19 T C -0.467 174.293 174.700 0.100 0.000 0.940 19 T CA -0.510 61.639 62.100 0.082 0.000 1.013 19 T CB 0.689 69.619 68.868 0.104 0.000 0.912 19 T HN 0.499 nan 8.240 nan 0.000 0.484 20 V N 2.705 122.657 119.914 0.063 0.000 2.555 20 V HA 0.611 4.735 4.120 0.007 0.000 0.302 20 V C 0.155 176.384 176.094 0.225 0.000 1.038 20 V CA -0.655 61.723 62.300 0.129 0.000 0.887 20 V CB 1.721 33.604 31.823 0.100 0.000 0.991 20 V HN 0.779 nan 8.190 nan 0.000 0.434 21 T N 7.202 121.868 114.554 0.187 0.000 2.902 21 T HA 0.368 4.723 4.350 0.007 0.000 0.301 21 T C -0.386 174.431 174.700 0.195 0.000 1.012 21 T CA 0.569 62.767 62.100 0.165 0.000 1.151 21 T CB 0.415 69.340 68.868 0.096 0.000 0.946 21 T HN 0.754 nan 8.240 nan 0.000 0.542 22 L N 5.514 126.832 121.223 0.157 0.000 2.343 22 L HA 0.587 4.931 4.340 0.007 0.000 0.278 22 L C -0.990 175.867 176.870 -0.022 0.000 0.996 22 L CA -0.359 54.501 54.840 0.033 0.000 0.831 22 L CB 1.007 43.023 42.059 -0.072 0.000 1.232 22 L HN 0.616 nan 8.230 nan 0.000 0.413 23 I N 8.009 128.553 120.570 -0.043 0.000 2.460 23 I HA 0.335 4.509 4.170 0.007 0.000 0.277 23 I C -1.672 174.367 176.117 -0.130 0.000 1.057 23 I CA -1.408 59.882 61.300 -0.017 0.000 1.179 23 I CB 1.455 39.499 38.000 0.072 0.000 1.329 23 I HN 0.499 nan 8.210 nan 0.000 0.478 24 P HA 0.055 nan 4.420 nan 0.000 0.218 24 P C 0.924 177.928 177.300 -0.494 0.000 1.152 24 P CA 0.877 63.796 63.100 -0.302 0.000 0.826 24 P CB 0.394 31.944 31.700 -0.251 0.000 0.790 25 G N 0.122 108.485 108.800 -0.728 0.000 2.466 25 G HA2 -0.136 3.828 3.960 0.007 0.000 0.218 25 G HA3 -0.136 3.828 3.960 0.007 0.000 0.218 25 G C -0.774 173.463 174.900 -1.106 0.000 1.237 25 G CA 0.065 44.166 45.100 -1.665 0.000 0.954 25 G HN 0.415 nan 8.290 nan 0.000 0.580 26 D N 0.326 120.079 120.400 -1.078 0.000 2.376 26 D HA 0.501 5.145 4.640 0.007 0.000 0.281 26 D C 1.967 178.110 176.300 -0.261 0.000 1.215 26 D CA 1.140 54.872 54.000 -0.447 0.000 1.062 26 D CB -0.572 40.099 40.800 -0.214 0.000 1.124 26 D HN 1.236 nan 8.370 nan 0.000 0.550 27 G N -0.865 107.847 108.800 -0.146 0.000 2.459 27 G HA2 -0.208 3.757 3.960 0.007 0.000 0.217 27 G HA3 -0.208 3.757 3.960 0.007 0.000 0.217 27 G C 1.690 176.503 174.900 -0.146 0.000 1.183 27 G CA 1.451 46.477 45.100 -0.124 0.000 0.776 27 G HN 0.315 nan 8.290 nan 0.000 0.552 28 V N 1.625 121.441 119.914 -0.164 0.000 2.358 28 V HA -0.050 4.074 4.120 0.007 0.000 0.246 28 V C 3.160 179.158 176.094 -0.161 0.000 1.047 28 V CA 1.878 64.077 62.300 -0.169 0.000 1.035 28 V CB -1.078 30.580 31.823 -0.275 0.000 0.658 28 V HN 0.455 nan 8.190 nan 0.000 0.452 29 G N -0.260 108.429 108.800 -0.186 0.000 2.469 29 G HA2 -0.353 3.611 3.960 0.007 0.000 0.219 29 G HA3 -0.353 3.611 3.960 0.007 0.000 0.219 29 G C 1.645 176.384 174.900 -0.269 0.000 1.150 29 G CA 1.263 46.194 45.100 -0.283 0.000 0.763 29 G HN 0.509 nan 8.290 nan 0.000 0.561 30 K N 0.392 120.646 120.400 -0.243 0.000 2.097 30 K HA -0.038 4.286 4.320 0.007 0.000 0.205 30 K C 2.400 178.900 176.600 -0.167 0.000 1.050 30 K CA 1.274 57.438 56.287 -0.204 0.000 0.938 30 K CB -0.114 32.285 32.500 -0.168 0.000 0.718 30 K HN 0.442 nan 8.250 nan 0.000 0.442 31 E N 0.895 121.012 120.200 -0.139 0.000 2.023 31 E HA -0.219 4.136 4.350 0.007 0.000 0.196 31 E C 2.103 178.641 176.600 -0.103 0.000 1.003 31 E CA 1.837 58.175 56.400 -0.103 0.000 0.809 31 E CB -0.370 29.282 29.700 -0.080 0.000 0.755 31 E HN 0.540 nan 8.360 nan 0.000 0.449 32 I N -0.854 119.647 120.570 -0.116 0.000 2.394 32 I HA -0.161 4.013 4.170 0.007 0.000 0.251 32 I C 2.226 178.249 176.117 -0.156 0.000 1.136 32 I CA 1.288 62.527 61.300 -0.101 0.000 1.425 32 I CB -0.533 37.410 38.000 -0.094 0.000 1.079 32 I HN -0.068 nan 8.210 nan 0.000 0.425 33 T N 1.410 115.836 114.554 -0.214 0.000 2.746 33 T HA -0.156 4.198 4.350 0.007 0.000 0.267 33 T C 1.473 175.990 174.700 -0.305 0.000 1.039 33 T CA 2.123 64.046 62.100 -0.295 0.000 1.142 33 T CB -0.345 68.330 68.868 -0.322 0.000 0.866 33 T HN 0.467 nan 8.240 nan 0.000 0.444 34 D N 0.459 120.725 120.400 -0.223 0.000 2.144 34 D HA -0.042 4.602 4.640 0.007 0.000 0.200 34 D C 2.303 178.520 176.300 -0.138 0.000 0.978 34 D CA 0.828 54.718 54.000 -0.183 0.000 0.833 34 D CB -0.579 40.144 40.800 -0.128 0.000 0.961 34 D HN 0.293 nan 8.370 nan 0.000 0.470 35 S N -0.073 115.562 115.700 -0.108 0.000 2.365 35 S HA -0.169 4.305 4.470 0.007 0.000 0.225 35 S C 2.103 176.650 174.600 -0.089 0.000 1.039 35 S CA 1.325 59.485 58.200 -0.066 0.000 1.033 35 S CB -0.313 62.874 63.200 -0.023 0.000 0.887 35 S HN 0.064 nan 8.310 nan 0.000 0.447 36 V N 1.956 121.763 119.914 -0.179 0.000 2.307 36 V HA -0.091 4.034 4.120 0.007 0.000 0.245 36 V C 2.783 178.716 176.094 -0.268 0.000 1.045 36 V CA 1.974 64.110 62.300 -0.273 0.000 1.024 36 V CB -0.743 30.801 31.823 -0.465 0.000 0.651 36 V HN 0.438 nan 8.190 nan 0.000 0.449 37 R N -0.279 120.029 120.500 -0.319 0.000 2.113 37 R HA -0.204 4.140 4.340 0.007 0.000 0.244 37 R C 2.399 178.746 176.300 0.078 0.000 1.142 37 R CA 2.248 58.260 56.100 -0.147 0.000 0.953 37 R CB -0.677 29.459 30.300 -0.273 0.000 0.860 37 R HN 0.549 nan 8.270 nan 0.000 0.438 38 T N 1.137 115.701 114.554 0.017 0.000 2.674 38 T HA -0.105 4.250 4.350 0.007 0.000 0.265 38 T C 1.887 176.651 174.700 0.106 0.000 1.039 38 T CA 1.408 63.540 62.100 0.054 0.000 1.150 38 T CB -0.179 68.695 68.868 0.010 0.000 0.864 38 T HN 0.191 nan 8.240 nan 0.000 0.427 39 I N 0.146 120.788 120.570 0.120 0.000 2.264 39 I HA -0.161 4.014 4.170 0.007 0.000 0.248 39 I C 2.070 178.370 176.117 0.305 0.000 1.111 39 I CA 1.277 62.684 61.300 0.177 0.000 1.382 39 I CB -0.401 37.708 38.000 0.181 0.000 1.060 39 I HN 0.131 nan 8.210 nan 0.000 0.418 40 F N 1.487 121.485 119.950 0.079 0.000 2.163 40 F HA -0.170 4.361 4.527 0.007 0.000 0.297 40 F C 2.630 178.468 175.800 0.064 0.000 1.094 40 F CA 1.562 59.619 58.000 0.094 0.000 1.290 40 F CB -0.755 38.387 39.000 0.236 0.000 1.017 40 F HN 0.235 nan 8.300 nan 0.000 0.483 41 E N 0.013 120.375 120.200 0.270 0.000 2.150 41 E HA -0.123 4.231 4.350 0.007 0.000 0.193 41 E C 2.170 178.826 176.600 0.093 0.000 0.985 41 E CA 1.119 57.611 56.400 0.153 0.000 0.814 41 E CB -0.557 29.229 29.700 0.143 0.000 0.752 41 E HN 0.212 nan 8.360 nan 0.000 0.466 42 A N 1.115 123.992 122.820 0.095 0.000 2.015 42 A HA -0.165 4.159 4.320 0.007 0.000 0.219 42 A C 2.011 179.628 177.584 0.054 0.000 1.163 42 A CA 1.564 53.638 52.037 0.062 0.000 0.646 42 A CB -0.317 18.715 19.000 0.053 0.000 0.806 42 A HN 0.268 nan 8.150 nan 0.000 0.448 43 E N -0.712 119.522 120.200 0.056 0.000 2.474 43 E HA 0.049 4.403 4.350 0.007 0.000 0.195 43 E C 0.141 176.783 176.600 0.070 0.000 1.039 43 E CA 0.102 56.541 56.400 0.066 0.000 0.881 43 E CB -0.326 29.406 29.700 0.054 0.000 0.970 43 E HN 0.447 nan 8.360 nan 0.000 0.486 44 N N 0.447 119.160 118.700 0.022 0.000 2.696 44 N HA -0.203 4.541 4.740 0.007 0.000 0.256 44 N C -1.198 174.252 175.510 -0.101 0.000 1.031 44 N CA 0.486 53.535 53.050 -0.002 0.000 0.730 44 N CB -1.191 37.318 38.487 0.037 0.000 0.894 44 N HN 0.278 nan 8.380 nan 0.000 0.544 45 I N 0.671 121.075 120.570 -0.277 0.000 2.472 45 I HA 0.210 4.384 4.170 0.007 0.000 0.290 45 I C -1.346 174.570 176.117 -0.336 0.000 1.016 45 I CA -2.006 58.936 61.300 -0.596 0.000 1.348 45 I CB 0.989 38.431 38.000 -0.930 0.000 1.417 45 I HN 0.076 nan 8.210 nan 0.000 0.521 46 P HA 0.258 nan 4.420 nan 0.000 0.232 46 P C -0.621 176.627 177.300 -0.085 0.000 1.738 46 P CA 0.499 63.527 63.100 -0.121 0.000 0.948 46 P CB -0.494 31.180 31.700 -0.045 0.000 1.943 47 I N 0.788 121.240 120.570 -0.197 0.000 2.466 47 I HA 0.274 4.448 4.170 0.007 0.000 0.289 47 I C -0.358 175.498 176.117 -0.435 0.000 1.026 47 I CA -0.736 60.382 61.300 -0.303 0.000 1.078 47 I CB 2.282 39.994 38.000 -0.479 0.000 1.249 47 I HN -0.183 nan 8.210 nan 0.000 0.429 48 D N 5.997 126.208 120.400 -0.314 0.000 2.280 48 D HA 0.221 4.865 4.640 0.007 0.000 0.236 48 D C -0.892 175.261 176.300 -0.244 0.000 1.082 48 D CA -0.133 53.720 54.000 -0.245 0.000 0.834 48 D CB 1.033 41.798 40.800 -0.058 0.000 1.100 48 D HN 0.211 nan 8.370 nan 0.000 0.486 49 W N 1.190 122.525 121.300 0.058 0.000 2.266 49 W HA 0.174 4.838 4.660 0.007 0.000 0.317 49 W C 1.112 177.653 176.519 0.036 0.000 1.310 49 W CA -0.673 56.694 57.345 0.037 0.000 1.207 49 W CB 0.653 30.119 29.460 0.008 0.000 1.199 49 W HN 0.287 nan 8.180 nan 0.000 0.544 50 E N 2.734 123.098 120.200 0.274 0.000 2.167 50 E HA 0.084 4.438 4.350 0.007 0.000 0.247 50 E C -0.252 176.441 176.600 0.155 0.000 0.961 50 E CA -0.305 56.198 56.400 0.173 0.000 0.797 50 E CB 0.537 30.313 29.700 0.127 0.000 1.182 50 E HN 0.306 nan 8.360 nan 0.000 0.437 51 T N 4.667 119.301 114.554 0.134 0.000 2.794 51 T HA 0.261 4.616 4.350 0.007 0.000 0.296 51 T C 0.111 174.841 174.700 0.050 0.000 0.949 51 T CA -0.643 61.500 62.100 0.072 0.000 1.101 51 T CB 0.230 69.113 68.868 0.024 0.000 0.905 51 T HN 0.324 nan 8.240 nan 0.000 0.516 52 I N 5.625 126.220 120.570 0.041 0.000 2.328 52 I HA 0.315 4.489 4.170 0.007 0.000 0.287 52 I C 0.171 176.321 176.117 0.056 0.000 1.012 52 I CA -0.903 60.426 61.300 0.047 0.000 1.195 52 I CB 0.857 38.885 38.000 0.045 0.000 1.350 52 I HN 0.659 nan 8.210 nan 0.000 0.464 53 N N 7.580 126.314 118.700 0.057 0.000 2.422 53 N HA 0.379 5.123 4.740 0.007 0.000 0.264 53 N C -0.235 175.347 175.510 0.120 0.000 1.063 53 N CA -0.217 52.880 53.050 0.077 0.000 0.959 53 N CB 2.139 40.658 38.487 0.053 0.000 1.087 53 N HN 0.473 nan 8.380 nan 0.000 0.483 54 I N 2.781 123.477 120.570 0.210 0.000 2.306 54 I HA 0.145 4.319 4.170 0.007 0.000 0.288 54 I C 0.465 176.751 176.117 0.283 0.000 1.036 54 I CA -0.588 60.853 61.300 0.234 0.000 1.221 54 I CB 0.511 38.679 38.000 0.281 0.000 1.385 54 I HN 0.028 nan 8.210 nan 0.000 0.472 55 K N 5.526 126.037 120.400 0.186 0.000 2.098 55 K HA 0.194 4.518 4.320 0.007 0.000 0.261 55 K C 0.715 177.415 176.600 0.166 0.000 0.987 55 K CA -0.448 55.937 56.287 0.163 0.000 0.916 55 K CB 1.159 33.720 32.500 0.103 0.000 1.039 55 K HN 0.481 nan 8.250 nan 0.000 0.455 56 Q N 0.326 120.198 119.800 0.120 0.000 2.239 56 Q HA 0.029 4.373 4.340 0.007 0.000 0.219 56 Q C 0.122 176.143 176.000 0.035 0.000 0.901 56 Q CA 0.306 56.138 55.803 0.048 0.000 0.949 56 Q CB 0.235 28.991 28.738 0.030 0.000 1.038 56 Q HN 0.494 nan 8.270 nan 0.000 0.458 57 T N -0.810 113.780 114.554 0.060 0.000 3.594 57 T HA 0.152 4.506 4.350 0.007 0.000 0.315 57 T C -1.312 173.418 174.700 0.050 0.000 0.912 57 T CA -0.116 62.010 62.100 0.043 0.000 0.985 57 T CB 0.223 69.112 68.868 0.035 0.000 1.201 57 T HN 0.200 nan 8.240 nan 0.000 0.569 58 D N 0.127 120.572 120.400 0.075 0.000 2.950 58 D HA 0.171 4.815 4.640 0.007 0.000 0.212 58 D C -0.167 176.190 176.300 0.095 0.000 1.398 58 D CA -0.176 53.865 54.000 0.068 0.000 1.198 58 D CB 0.081 40.910 40.800 0.048 0.000 1.369 58 D HN 0.368 nan 8.370 nan 0.000 0.624 59 H N 1.106 120.168 119.070 -0.013 0.000 2.367 59 H HA 0.307 4.867 4.556 0.007 0.000 0.304 59 H C 1.807 177.112 175.328 -0.037 0.000 1.023 59 H CA 1.125 57.151 56.048 -0.036 0.000 1.342 59 H CB 0.540 30.264 29.762 -0.064 0.000 1.486 59 H HN 0.032 nan 8.280 nan 0.000 0.596 60 K N 0.410 120.768 120.400 -0.070 0.000 2.173 60 K HA -0.184 4.140 4.320 0.007 0.000 0.207 60 K C 1.563 178.115 176.600 -0.079 0.000 1.046 60 K CA 2.017 58.239 56.287 -0.109 0.000 0.929 60 K CB 0.113 32.600 32.500 -0.022 0.000 0.720 60 K HN 0.456 nan 8.250 nan 0.000 0.453 61 E N -1.141 119.036 120.200 -0.038 0.000 2.285 61 E HA -0.078 4.276 4.350 0.007 0.000 0.194 61 E C 1.997 178.624 176.600 0.046 0.000 0.997 61 E CA 1.121 57.527 56.400 0.011 0.000 0.845 61 E CB -0.030 29.676 29.700 0.010 0.000 0.782 61 E HN 0.524 nan 8.360 nan 0.000 0.491 62 G N 1.271 110.052 108.800 -0.032 0.000 2.426 62 G HA2 -0.103 3.861 3.960 0.007 0.000 0.214 62 G HA3 -0.103 3.861 3.960 0.007 0.000 0.214 62 G C 1.817 176.668 174.900 -0.083 0.000 1.156 62 G CA 0.274 45.354 45.100 -0.034 0.000 0.802 62 G HN 0.129 nan 8.290 nan 0.000 0.534 63 V N 0.195 119.994 119.914 -0.192 0.000 2.343 63 V HA -0.209 3.916 4.120 0.007 0.000 0.247 63 V C 2.286 178.334 176.094 -0.077 0.000 1.051 63 V CA 1.833 64.023 62.300 -0.183 0.000 1.036 63 V CB -0.685 30.975 31.823 -0.271 0.000 0.654 63 V HN 0.517 nan 8.190 nan 0.000 0.451 64 Y N 1.138 121.362 120.300 -0.128 0.000 2.165 64 Y HA -0.220 4.334 4.550 0.007 0.000 0.286 64 Y C 2.562 178.424 175.900 -0.063 0.000 1.155 64 Y CA 1.949 59.997 58.100 -0.085 0.000 1.164 64 Y CB -0.017 38.403 38.460 -0.067 0.000 0.978 64 Y HN 0.217 nan 8.280 nan 0.000 0.513 65 E N 0.215 120.395 120.200 -0.033 0.000 2.208 65 E HA -0.104 4.251 4.350 0.007 0.000 0.193 65 E C 2.271 178.799 176.600 -0.120 0.000 0.988 65 E CA 0.953 57.302 56.400 -0.085 0.000 0.828 65 E CB -0.384 29.340 29.700 0.040 0.000 0.763 65 E HN 0.614 nan 8.360 nan 0.000 0.478 66 A N 0.613 123.372 122.820 -0.102 0.000 1.898 66 A HA -0.050 4.274 4.320 0.007 0.000 0.214 66 A C 2.544 180.045 177.584 -0.139 0.000 1.183 66 A CA 0.796 52.782 52.037 -0.085 0.000 0.622 66 A CB -0.447 18.519 19.000 -0.057 0.000 0.824 66 A HN 0.111 nan 8.150 nan 0.000 0.444 67 V N 0.130 119.927 119.914 -0.194 0.000 2.332 67 V HA -0.238 3.886 4.120 0.007 0.000 0.248 67 V C 2.602 178.541 176.094 -0.260 0.000 1.055 67 V CA 2.443 64.601 62.300 -0.237 0.000 1.038 67 V CB -0.662 31.020 31.823 -0.234 0.000 0.651 67 V HN 0.591 nan 8.190 nan 0.000 0.450 68 E N -0.083 119.920 120.200 -0.328 0.000 2.106 68 E HA -0.156 4.198 4.350 0.007 0.000 0.192 68 E C 2.482 178.993 176.600 -0.148 0.000 0.984 68 E CA 1.412 57.632 56.400 -0.301 0.000 0.806 68 E CB -0.432 28.985 29.700 -0.473 0.000 0.750 68 E HN 0.488 nan 8.360 nan 0.000 0.458 69 S N -0.746 114.885 115.700 -0.114 0.000 2.368 69 S HA -0.076 4.398 4.470 0.007 0.000 0.225 69 S C 1.887 176.481 174.600 -0.010 0.000 1.030 69 S CA 0.924 59.103 58.200 -0.036 0.000 0.999 69 S CB -0.216 62.977 63.200 -0.012 0.000 0.844 69 S HN 0.281 nan 8.310 nan 0.000 0.459 70 L N 0.677 121.868 121.223 -0.054 0.000 2.093 70 L HA -0.036 4.308 4.340 0.007 0.000 0.208 70 L C 2.612 179.492 176.870 0.017 0.000 1.085 70 L CA 1.239 56.057 54.840 -0.037 0.000 0.755 70 L CB -0.336 41.629 42.059 -0.156 0.000 0.904 70 L HN 0.256 nan 8.230 nan 0.000 0.435 71 K N -0.369 119.995 120.400 -0.061 0.000 2.103 71 K HA -0.172 4.153 4.320 0.007 0.000 0.207 71 K C 2.249 178.946 176.600 0.161 0.000 1.048 71 K CA 1.342 57.682 56.287 0.089 0.000 0.930 71 K CB -0.048 32.447 32.500 -0.009 0.000 0.716 71 K HN 0.251 nan 8.250 nan 0.000 0.444 72 R N 0.173 120.726 120.500 0.088 0.000 2.062 72 R HA 0.003 4.347 4.340 0.007 0.000 0.229 72 R C 1.725 178.092 176.300 0.112 0.000 1.128 72 R CA 1.246 57.401 56.100 0.092 0.000 0.960 72 R CB -0.152 30.188 30.300 0.067 0.000 0.855 72 R HN 0.206 nan 8.270 nan 0.000 0.432 73 N N 0.037 118.809 118.700 0.120 0.000 2.409 73 N HA -0.026 4.719 4.740 0.007 0.000 0.174 73 N C 0.366 175.974 175.510 0.162 0.000 1.037 73 N CA 0.409 53.536 53.050 0.127 0.000 0.898 73 N CB 0.334 38.894 38.487 0.121 0.000 1.010 73 N HN 0.019 nan 8.380 nan 0.000 0.445 74 K N -0.880 119.656 120.400 0.227 0.000 3.571 74 K HA -0.172 4.152 4.320 0.007 0.000 0.275 74 K C -0.092 176.661 176.600 0.254 0.000 1.034 74 K CA 1.060 57.524 56.287 0.296 0.000 1.116 74 K CB -1.297 31.297 32.500 0.157 0.000 1.386 74 K HN 0.210 nan 8.250 nan 0.000 0.466 75 I N 0.395 121.085 120.570 0.200 0.000 2.569 75 I HA 0.639 4.813 4.170 0.007 0.000 0.296 75 I C 0.701 176.920 176.117 0.169 0.000 1.028 75 I CA -0.434 60.982 61.300 0.194 0.000 1.082 75 I CB 1.887 40.005 38.000 0.197 0.000 1.264 75 I HN 0.180 nan 8.210 nan 0.000 0.429 76 G N 5.123 114.028 108.800 0.175 0.000 2.696 76 G HA2 0.637 4.601 3.960 0.007 0.000 0.295 76 G HA3 0.637 4.601 3.960 0.007 0.000 0.295 76 G C -1.983 173.030 174.900 0.189 0.000 1.398 76 G CA -0.472 44.717 45.100 0.148 0.000 0.920 76 G HN 0.448 nan 8.290 nan 0.000 0.492 77 L N 1.004 122.317 121.223 0.149 0.000 2.356 77 L HA 0.729 5.073 4.340 0.007 0.000 0.277 77 L C -0.686 176.177 176.870 -0.012 0.000 0.996 77 L CA -0.897 53.997 54.840 0.089 0.000 0.822 77 L CB 1.954 44.053 42.059 0.066 0.000 1.256 77 L HN 0.644 nan 8.230 nan 0.000 0.413 78 K N 3.231 123.611 120.400 -0.035 0.000 2.443 78 K HA 0.645 4.969 4.320 0.007 0.000 0.252 78 K C -0.282 176.248 176.600 -0.117 0.000 0.933 78 K CA -0.502 55.748 56.287 -0.062 0.000 0.792 78 K CB 2.034 34.520 32.500 -0.024 0.000 1.185 78 K HN 0.653 nan 8.250 nan 0.000 0.425 79 G N 2.635 111.318 108.800 -0.195 0.000 2.582 79 G HA2 0.386 4.350 3.960 0.007 0.000 0.232 79 G HA3 0.386 4.350 3.960 0.007 0.000 0.232 79 G C -0.985 173.735 174.900 -0.299 0.000 1.458 79 G CA -0.608 44.327 45.100 -0.276 0.000 1.062 79 G HN 0.363 nan 8.290 nan 0.000 0.566 80 L N -0.660 120.319 121.223 -0.407 0.000 2.333 80 L HA 0.516 4.860 4.340 0.007 0.000 0.269 80 L C -0.795 175.775 176.870 -0.500 0.000 1.010 80 L CA -1.188 53.417 54.840 -0.391 0.000 0.818 80 L CB 1.596 43.309 42.059 -0.577 0.000 1.306 80 L HN 0.510 nan 8.230 nan 0.000 0.430 81 W N 1.679 122.871 121.300 -0.180 0.000 2.478 81 W HA 0.298 4.962 4.660 0.007 0.000 0.318 81 W C -0.019 176.397 176.519 -0.171 0.000 1.062 81 W CA -0.376 56.926 57.345 -0.072 0.000 1.210 81 W CB 1.445 30.889 29.460 -0.027 0.000 1.325 81 W HN 0.625 nan 8.180 nan 0.000 0.496 82 H N 0.523 119.683 119.070 0.150 0.000 2.605 82 H HA 0.049 4.610 4.556 0.007 0.000 0.308 82 H C 1.093 176.487 175.328 0.110 0.000 1.080 82 H CA 0.046 56.155 56.048 0.103 0.000 1.119 82 H CB -0.193 29.599 29.762 0.049 0.000 1.479 82 H HN 0.052 nan 8.280 nan 0.000 0.537 83 T N -2.480 112.200 114.554 0.210 0.000 2.868 83 T HA 0.076 4.430 4.350 0.007 0.000 0.292 83 T C -1.419 173.339 174.700 0.097 0.000 1.028 83 T CA -1.767 60.410 62.100 0.129 0.000 1.059 83 T CB 1.536 70.457 68.868 0.088 0.000 0.991 83 T HN -0.049 nan 8.240 nan 0.000 0.531 84 P HA 0.031 nan 4.420 nan 0.000 0.218 84 P C 1.604 178.949 177.300 0.074 0.000 1.149 84 P CA 1.134 64.273 63.100 0.066 0.000 0.817 84 P CB -0.277 31.450 31.700 0.046 0.000 0.785 85 A N 0.177 123.035 122.820 0.062 0.000 1.858 85 A HA -0.261 4.063 4.320 0.007 0.000 0.216 85 A C 2.223 179.856 177.584 0.082 0.000 1.190 85 A CA 2.323 54.408 52.037 0.079 0.000 0.617 85 A CB -1.685 17.335 19.000 0.033 0.000 0.827 85 A HN 0.146 nan 8.150 nan 0.000 0.443 86 D N -0.814 119.620 120.400 0.057 0.000 2.149 86 D HA -0.171 4.473 4.640 0.007 0.000 0.198 86 D C 2.129 178.454 176.300 0.040 0.000 0.990 86 D CA 1.603 55.637 54.000 0.056 0.000 0.839 86 D CB -0.149 40.739 40.800 0.146 0.000 0.948 86 D HN 0.617 nan 8.370 nan 0.000 0.460 87 Q N -1.100 118.728 119.800 0.048 0.000 2.291 87 Q HA -0.055 4.289 4.340 0.007 0.000 0.205 87 Q C 1.738 177.774 176.000 0.061 0.000 0.970 87 Q CA 1.515 57.342 55.803 0.041 0.000 0.876 87 Q CB 0.123 28.891 28.738 0.050 0.000 0.935 87 Q HN 0.440 nan 8.270 nan 0.000 0.455 88 T N -4.869 109.742 114.554 0.094 0.000 3.022 88 T HA 0.346 4.700 4.350 0.007 0.000 0.250 88 T C 1.304 176.059 174.700 0.091 0.000 1.060 88 T CA 0.398 62.581 62.100 0.138 0.000 1.013 88 T CB 0.919 69.931 68.868 0.240 0.000 0.982 88 T HN 0.350 nan 8.240 nan 0.000 0.508 89 G N 0.687 109.478 108.800 -0.014 0.000 2.163 89 G HA2 -0.157 3.807 3.960 0.007 0.000 0.213 89 G HA3 -0.157 3.807 3.960 0.007 0.000 0.213 89 G C -0.078 174.614 174.900 -0.346 0.000 0.991 89 G CA -0.002 44.968 45.100 -0.216 0.000 0.653 89 G HN 0.720 nan 8.290 nan 0.000 0.518 90 H N -0.443 118.656 119.070 0.048 0.000 3.164 90 H HA 0.681 5.241 4.556 0.007 0.000 0.252 90 H C 0.967 176.280 175.328 -0.026 0.000 1.619 90 H CA 0.309 56.376 56.048 0.031 0.000 1.642 90 H CB 0.776 30.581 29.762 0.073 0.000 1.612 90 H HN 1.389 nan 8.280 nan 0.000 0.951 91 G N -0.711 108.166 108.800 0.128 0.000 2.722 91 G HA2 -0.246 3.718 3.960 0.007 0.000 0.686 91 G HA3 -0.246 3.718 3.960 0.007 0.000 0.686 91 G C 0.757 175.644 174.900 -0.023 0.000 1.282 91 G CA 0.004 45.116 45.100 0.020 0.000 0.817 91 G HN 0.496 nan 8.290 nan 0.000 0.605 92 S N 0.474 116.167 115.700 -0.012 0.000 2.380 92 S HA -0.180 4.295 4.470 0.007 0.000 0.229 92 S C 2.436 176.966 174.600 -0.118 0.000 1.043 92 S CA 1.655 59.827 58.200 -0.046 0.000 1.038 92 S CB -0.225 62.957 63.200 -0.030 0.000 0.872 92 S HN 0.573 nan 8.310 nan 0.000 0.456 93 L N 1.617 122.739 121.223 -0.168 0.000 2.005 93 L HA -0.136 4.208 4.340 0.007 0.000 0.207 93 L C 2.033 178.814 176.870 -0.148 0.000 1.072 93 L CA 1.491 56.224 54.840 -0.179 0.000 0.744 93 L CB -0.701 41.232 42.059 -0.210 0.000 0.895 93 L HN 0.317 nan 8.230 nan 0.000 0.433 94 N N -0.161 118.452 118.700 -0.145 0.000 2.149 94 N HA -0.180 4.564 4.740 0.007 0.000 0.188 94 N C 1.707 177.102 175.510 -0.191 0.000 1.019 94 N CA 1.766 54.708 53.050 -0.181 0.000 0.857 94 N CB -0.453 37.911 38.487 -0.203 0.000 0.997 94 N HN 0.466 nan 8.380 nan 0.000 0.426 95 V N -0.577 119.259 119.914 -0.131 0.000 2.488 95 V HA 0.122 4.246 4.120 0.007 0.000 0.246 95 V C 2.225 178.260 176.094 -0.097 0.000 1.046 95 V CA 1.518 63.757 62.300 -0.101 0.000 1.053 95 V CB -0.735 31.073 31.823 -0.025 0.000 0.679 95 V HN 0.172 nan 8.190 nan 0.000 0.458 96 A N 0.619 123.378 122.820 -0.102 0.000 1.877 96 A HA -0.090 4.235 4.320 0.007 0.000 0.216 96 A C 2.118 179.624 177.584 -0.130 0.000 1.186 96 A CA 2.206 54.181 52.037 -0.104 0.000 0.620 96 A CB -0.793 18.140 19.000 -0.112 0.000 0.822 96 A HN 0.522 nan 8.150 nan 0.000 0.443 97 L N -0.056 121.074 121.223 -0.155 0.000 2.079 97 L HA -0.151 4.193 4.340 0.007 0.000 0.210 97 L C 2.635 179.413 176.870 -0.154 0.000 1.081 97 L CA 2.313 57.048 54.840 -0.176 0.000 0.752 97 L CB -0.847 41.100 42.059 -0.186 0.000 0.896 97 L HN 0.631 nan 8.230 nan 0.000 0.433 98 R N -0.810 119.598 120.500 -0.152 0.000 2.080 98 R HA -0.064 4.280 4.340 0.007 0.000 0.222 98 R C 1.970 178.233 176.300 -0.062 0.000 1.107 98 R CA 0.756 56.780 56.100 -0.126 0.000 0.980 98 R CB 0.063 30.243 30.300 -0.200 0.000 0.879 98 R HN 0.163 nan 8.270 nan 0.000 0.439 99 K N 0.702 121.068 120.400 -0.058 0.000 2.098 99 K HA -0.028 4.296 4.320 0.007 0.000 0.203 99 K C 2.153 178.740 176.600 -0.021 0.000 1.051 99 K CA 1.230 57.503 56.287 -0.024 0.000 0.957 99 K CB -0.089 32.400 32.500 -0.018 0.000 0.738 99 K HN 0.385 nan 8.250 nan 0.000 0.447 100 Q N 0.283 120.054 119.800 -0.049 0.000 2.163 100 Q HA 0.133 4.477 4.340 0.007 0.000 0.198 100 Q C 1.963 177.924 176.000 -0.065 0.000 0.954 100 Q CA 0.647 56.417 55.803 -0.054 0.000 0.851 100 Q CB 0.268 28.957 28.738 -0.082 0.000 0.928 100 Q HN 0.177 nan 8.270 nan 0.000 0.459 101 L N 0.218 121.372 121.223 -0.116 0.000 2.585 101 L HA 0.105 4.450 4.340 0.007 0.000 0.226 101 L C -0.084 176.837 176.870 0.084 0.000 1.113 101 L CA -0.152 54.603 54.840 -0.141 0.000 0.876 101 L CB 0.196 42.007 42.059 -0.414 0.000 1.072 101 L HN 0.188 nan 8.230 nan 0.000 0.468 102 D N 1.565 122.000 120.400 0.059 0.000 2.689 102 D HA -0.222 4.423 4.640 0.007 0.000 0.237 102 D C -0.084 176.316 176.300 0.166 0.000 1.148 102 D CA 0.542 54.615 54.000 0.121 0.000 0.656 102 D CB -0.957 39.940 40.800 0.162 0.000 1.050 102 D HN 0.238 nan 8.370 nan 0.000 0.426 103 I N 1.577 122.172 120.570 0.043 0.000 2.308 103 I HA 0.034 4.208 4.170 0.007 0.000 0.293 103 I C 1.295 177.360 176.117 -0.086 0.000 1.078 103 I CA -0.437 60.830 61.300 -0.056 0.000 1.292 103 I CB 0.336 38.251 38.000 -0.142 0.000 1.423 103 I HN 0.187 nan 8.210 nan 0.000 0.493 104 Y N 4.744 124.987 120.300 -0.095 0.000 2.445 104 Y HA 0.702 5.257 4.550 0.008 0.000 0.247 104 Y C 0.470 176.256 175.900 -0.189 0.000 1.129 104 Y CA -0.650 57.384 58.100 -0.111 0.000 1.251 104 Y CB 0.230 38.657 38.460 -0.055 0.000 1.176 104 Y HN 0.372 nan 8.280 nan 0.000 0.522 105 A N 2.046 124.508 122.820 -0.596 0.000 2.335 105 A HA 0.351 4.675 4.320 0.007 0.000 0.304 105 A C -1.271 176.040 177.584 -0.455 0.000 1.118 105 A CA -0.778 50.870 52.037 -0.647 0.000 0.757 105 A CB 0.480 18.572 19.000 -1.513 0.000 1.188 105 A HN 0.480 nan 8.150 nan 0.000 0.460 106 N N 2.569 121.093 118.700 -0.294 0.000 2.421 106 N HA 0.537 5.281 4.740 0.007 0.000 0.285 106 N C -1.339 174.072 175.510 -0.165 0.000 1.027 106 N CA -0.209 52.712 53.050 -0.215 0.000 0.918 106 N CB 1.377 39.768 38.487 -0.159 0.000 1.152 106 N HN 0.289 nan 8.380 nan 0.000 0.485 107 V N 1.714 121.550 119.914 -0.129 0.000 2.540 107 V HA 0.728 4.852 4.120 0.007 0.000 0.302 107 V C -0.250 175.776 176.094 -0.113 0.000 1.035 107 V CA -0.863 61.369 62.300 -0.113 0.000 0.873 107 V CB 1.130 32.914 31.823 -0.064 0.000 0.992 107 V HN 0.819 nan 8.190 nan 0.000 0.428 108 A N 5.434 128.171 122.820 -0.138 0.000 2.356 108 A HA 0.892 5.216 4.320 0.007 0.000 0.310 108 A C -1.035 176.287 177.584 -0.437 0.000 1.075 108 A CA -0.560 51.298 52.037 -0.299 0.000 0.746 108 A CB 1.154 19.965 19.000 -0.315 0.000 1.221 108 A HN 0.802 nan 8.150 nan 0.000 0.443 109 L N 2.254 123.186 121.223 -0.485 0.000 2.280 109 L HA 0.463 4.808 4.340 0.007 0.000 0.287 109 L C -1.318 175.265 176.870 -0.477 0.000 1.023 109 L CA -0.104 54.544 54.840 -0.321 0.000 0.819 109 L CB 0.896 42.896 42.059 -0.099 0.000 1.212 109 L HN 0.719 nan 8.230 nan 0.000 0.420 110 F N 2.887 122.867 119.950 0.049 0.000 2.334 110 F HA 0.367 4.898 4.527 0.007 0.000 0.343 110 F C 0.452 176.280 175.800 0.048 0.000 1.136 110 F CA -0.558 57.467 58.000 0.040 0.000 1.237 110 F CB 0.729 39.744 39.000 0.024 0.000 1.525 110 F HN 0.356 nan 8.300 nan 0.000 0.528 111 K N 1.250 121.746 120.400 0.160 0.000 2.185 111 K HA 0.436 4.760 4.320 0.007 0.000 0.269 111 K C 0.130 176.803 176.600 0.121 0.000 0.987 111 K CA -0.412 55.951 56.287 0.128 0.000 0.865 111 K CB 1.184 33.740 32.500 0.092 0.000 1.090 111 K HN 0.318 nan 8.250 nan 0.000 0.450 112 S N 2.907 118.669 115.700 0.103 0.000 2.560 112 S HA 0.142 4.616 4.470 0.007 0.000 0.284 112 S C -0.197 174.448 174.600 0.075 0.000 1.327 112 S CA -0.348 57.905 58.200 0.087 0.000 1.055 112 S CB 0.245 63.492 63.200 0.078 0.000 0.868 112 S HN 0.376 nan 8.310 nan 0.000 0.506 113 L N 3.399 124.673 121.223 0.085 0.000 2.325 113 L HA 0.432 4.776 4.340 0.007 0.000 0.278 113 L C 1.550 178.466 176.870 0.076 0.000 1.023 113 L CA -0.472 54.427 54.840 0.098 0.000 0.811 113 L CB 0.897 43.046 42.059 0.150 0.000 1.249 113 L HN 0.603 nan 8.230 nan 0.000 0.431 114 K N 1.986 122.427 120.400 0.067 0.000 2.074 114 K HA -0.138 4.186 4.320 0.007 0.000 0.209 114 K C 1.080 177.716 176.600 0.060 0.000 1.048 114 K CA 1.691 58.010 56.287 0.053 0.000 0.926 114 K CB -0.063 32.465 32.500 0.047 0.000 0.713 114 K HN 0.884 nan 8.250 nan 0.000 0.444 115 G N 0.742 109.588 108.800 0.076 0.000 3.959 115 G HA2 0.300 4.265 3.960 0.007 0.000 0.298 115 G HA3 0.300 4.265 3.960 0.007 0.000 0.298 115 G C -0.735 174.197 174.900 0.053 0.000 1.211 115 G CA -0.369 44.770 45.100 0.064 0.000 1.001 115 G HN 0.016 nan 8.290 nan 0.000 0.561 116 V N 1.329 121.273 119.914 0.050 0.000 2.409 116 V HA 0.257 4.382 4.120 0.007 0.000 0.291 116 V C -0.005 176.108 176.094 0.031 0.000 1.020 116 V CA -1.270 61.053 62.300 0.037 0.000 0.848 116 V CB 1.579 33.426 31.823 0.040 0.000 0.990 116 V HN 0.513 nan 8.190 nan 0.000 0.430 117 K N 2.745 123.158 120.400 0.022 0.000 2.351 117 K HA 0.388 4.712 4.320 0.007 0.000 0.287 117 K C 0.039 176.650 176.600 0.018 0.000 1.068 117 K CA -0.146 56.152 56.287 0.019 0.000 0.998 117 K CB -0.022 32.486 32.500 0.013 0.000 0.968 117 K HN 0.718 nan 8.250 nan 0.000 0.464 118 T N -0.568 114.000 114.554 0.023 0.000 2.893 118 T HA 0.265 4.619 4.350 0.007 0.000 0.291 118 T C 0.800 175.513 174.700 0.022 0.000 1.028 118 T CA -1.237 60.876 62.100 0.022 0.000 0.995 118 T CB 2.186 71.071 68.868 0.028 0.000 1.051 118 T HN 0.700 nan 8.240 nan 0.000 0.470 119 R N 1.448 121.958 120.500 0.016 0.000 2.120 119 R HA 0.133 4.477 4.340 0.007 0.000 0.234 119 R C 0.202 176.518 176.300 0.028 0.000 1.123 119 R CA 1.125 57.235 56.100 0.017 0.000 0.975 119 R CB -0.173 30.132 30.300 0.009 0.000 0.866 119 R HN 0.767 nan 8.270 nan 0.000 0.446 120 I N 2.064 122.651 120.570 0.029 0.000 2.418 120 I HA 0.377 4.552 4.170 0.007 0.000 0.287 120 I C -2.372 173.788 176.117 0.072 0.000 1.008 120 I CA -2.899 58.433 61.300 0.054 0.000 1.104 120 I CB 2.111 40.127 38.000 0.025 0.000 1.264 120 I HN 0.010 nan 8.210 nan 0.000 0.438 121 P HA 0.260 nan 4.420 nan 0.000 0.281 121 P C -0.995 176.427 177.300 0.204 0.000 1.264 121 P CA -0.219 62.953 63.100 0.120 0.000 0.824 121 P CB 0.545 32.299 31.700 0.090 0.000 1.092 122 D N -0.217 120.273 120.400 0.149 0.000 2.812 122 D HA -0.157 4.487 4.640 0.007 0.000 0.237 122 D C -0.332 176.102 176.300 0.222 0.000 1.162 122 D CA 0.942 55.043 54.000 0.168 0.000 0.740 122 D CB -1.052 39.833 40.800 0.142 0.000 1.000 122 D HN 0.323 nan 8.370 nan 0.000 0.416 123 I N 0.590 121.229 120.570 0.115 0.000 2.428 123 I HA 0.216 4.390 4.170 0.007 0.000 0.296 123 I C 0.640 176.818 176.117 0.101 0.000 0.985 123 I CA -0.131 61.199 61.300 0.050 0.000 1.260 123 I CB 1.494 39.490 38.000 -0.007 0.000 1.389 123 I HN -0.132 nan 8.210 nan 0.000 0.484 124 D N 6.534 127.002 120.400 0.112 0.000 2.586 124 D HA 0.345 4.989 4.640 0.007 0.000 0.254 124 D C -1.404 174.991 176.300 0.158 0.000 1.248 124 D CA -0.341 53.740 54.000 0.136 0.000 0.843 124 D CB 0.538 41.412 40.800 0.123 0.000 1.332 124 D HN 0.267 nan 8.370 nan 0.000 0.523 125 L N -0.630 120.710 121.223 0.195 0.000 2.333 125 L HA 0.766 5.110 4.340 0.007 0.000 0.269 125 L C -0.542 176.494 176.870 0.277 0.000 1.010 125 L CA -0.900 54.071 54.840 0.219 0.000 0.818 125 L CB 1.810 43.981 42.059 0.187 0.000 1.306 125 L HN -0.001 nan 8.230 nan 0.000 0.430 126 I N 1.910 122.614 120.570 0.222 0.000 2.433 126 I HA 0.536 4.710 4.170 0.007 0.000 0.292 126 I C -0.940 175.269 176.117 0.153 0.000 1.001 126 I CA -0.957 60.451 61.300 0.181 0.000 1.119 126 I CB 2.200 40.298 38.000 0.163 0.000 1.289 126 I HN 0.356 nan 8.210 nan 0.000 0.438 127 V N 7.419 127.435 119.914 0.169 0.000 2.357 127 V HA 0.449 4.573 4.120 0.007 0.000 0.284 127 V C -0.013 176.098 176.094 0.028 0.000 1.018 127 V CA -0.404 61.970 62.300 0.124 0.000 0.841 127 V CB 1.744 33.706 31.823 0.231 0.000 0.991 127 V HN 0.475 nan 8.190 nan 0.000 0.437 128 I N 6.168 126.736 120.570 -0.003 0.000 2.362 128 I HA 0.592 4.767 4.170 0.007 0.000 0.289 128 I C 0.124 176.243 176.117 0.003 0.000 0.994 128 I CA -0.538 60.739 61.300 -0.039 0.000 1.158 128 I CB 1.524 39.504 38.000 -0.034 0.000 1.315 128 I HN 0.703 nan 8.210 nan 0.000 0.451 129 R N 5.328 125.816 120.500 -0.021 0.000 2.670 129 R HA 0.447 4.791 4.340 0.007 0.000 0.289 129 R C -0.611 175.699 176.300 0.016 0.000 0.965 129 R CA -0.736 55.374 56.100 0.017 0.000 0.899 129 R CB 1.872 32.188 30.300 0.027 0.000 1.173 129 R HN 0.381 nan 8.270 nan 0.000 0.456 130 E N 2.016 122.261 120.200 0.074 0.000 2.384 130 E HA -0.041 4.313 4.350 0.007 0.000 0.266 130 E C -0.731 175.948 176.600 0.131 0.000 1.012 130 E CA 0.181 56.646 56.400 0.108 0.000 0.901 130 E CB 1.050 30.844 29.700 0.156 0.000 0.967 130 E HN 0.775 nan 8.360 nan 0.000 0.435 131 N N 1.518 120.280 118.700 0.103 0.000 2.238 131 N HA 0.017 4.761 4.740 0.007 0.000 0.235 131 N C 0.093 175.620 175.510 0.028 0.000 1.209 131 N CA 0.431 53.497 53.050 0.027 0.000 0.879 131 N CB 0.548 38.933 38.487 -0.171 0.000 1.136 131 N HN 0.399 nan 8.380 nan 0.000 0.517 132 T N -4.460 110.182 114.554 0.147 0.000 3.058 132 T HA 0.355 4.709 4.350 0.007 0.000 0.278 132 T C 0.433 175.226 174.700 0.155 0.000 0.974 132 T CA -0.281 61.890 62.100 0.118 0.000 0.893 132 T CB 0.693 69.612 68.868 0.084 0.000 1.138 132 T HN 0.057 nan 8.240 nan 0.000 0.529 133 E N -0.539 119.768 120.200 0.178 0.000 2.442 133 E HA 0.540 4.895 4.350 0.007 0.000 0.261 133 E C 0.826 177.440 176.600 0.024 0.000 0.935 133 E CA -0.346 56.110 56.400 0.092 0.000 0.856 133 E CB 1.395 31.134 29.700 0.064 0.000 1.571 133 E HN 0.221 nan 8.360 nan 0.000 0.431 134 G N 1.253 110.029 108.800 -0.041 0.000 2.629 134 G HA2 -0.493 3.471 3.960 0.007 0.000 0.313 134 G HA3 -0.493 3.471 3.960 0.007 0.000 0.313 134 G C 0.946 175.734 174.900 -0.186 0.000 1.217 134 G CA 1.054 46.073 45.100 -0.135 0.000 0.994 134 G HN 0.707 nan 8.290 nan 0.000 0.549 135 E N 0.076 120.056 120.200 -0.367 0.000 2.147 135 E HA -0.118 4.236 4.350 0.007 0.000 0.199 135 E C 2.246 178.643 176.600 -0.338 0.000 1.005 135 E CA 1.932 58.059 56.400 -0.455 0.000 0.810 135 E CB -0.229 29.013 29.700 -0.763 0.000 0.736 135 E HN 0.566 nan 8.360 nan 0.000 0.460 136 F N -0.689 119.260 119.950 -0.001 0.000 2.797 136 F HA 0.092 4.624 4.527 0.008 0.000 0.302 136 F C 1.505 177.317 175.800 0.019 0.000 1.130 136 F CA 0.233 58.238 58.000 0.007 0.000 1.387 136 F CB 0.657 39.619 39.000 -0.063 0.000 1.107 136 F HN 0.021 nan 8.300 nan 0.000 0.577 137 S N -1.211 114.566 115.700 0.129 0.000 3.031 137 S HA 0.360 4.835 4.470 0.007 0.000 0.253 137 S C 0.741 175.368 174.600 0.045 0.000 0.996 137 S CA -0.240 58.013 58.200 0.088 0.000 1.098 137 S CB -0.524 62.722 63.200 0.076 0.000 1.042 137 S HN 0.141 nan 8.310 nan 0.000 0.593 138 G N 1.593 110.411 108.800 0.030 0.000 2.527 138 G HA2 0.469 4.433 3.960 0.007 0.000 0.279 138 G HA3 0.469 4.433 3.960 0.007 0.000 0.279 138 G C -0.613 174.300 174.900 0.022 0.000 1.374 138 G CA -0.141 44.967 45.100 0.014 0.000 1.053 138 G HN 0.789 nan 8.290 nan 0.000 0.539 139 L N -1.747 119.490 121.223 0.024 0.000 2.455 139 L HA 0.626 4.971 4.340 0.007 0.000 0.264 139 L C -0.822 176.085 176.870 0.061 0.000 0.968 139 L CA -0.493 54.367 54.840 0.034 0.000 0.827 139 L CB 2.319 44.391 42.059 0.020 0.000 1.317 139 L HN 0.624 nan 8.230 nan 0.000 0.407 140 E N 2.308 122.549 120.200 0.069 0.000 2.266 140 E HA 0.551 4.905 4.350 0.007 0.000 0.268 140 E C -1.757 174.935 176.600 0.153 0.000 0.879 140 E CA -0.743 55.708 56.400 0.084 0.000 0.762 140 E CB 2.026 31.736 29.700 0.016 0.000 1.199 140 E HN 0.809 nan 8.360 nan 0.000 0.422 141 H N -0.610 118.450 119.070 -0.017 0.000 3.012 141 H HA 0.451 5.010 4.556 0.006 0.000 0.367 141 H C -1.309 174.011 175.328 -0.014 0.000 1.211 141 H CA -1.027 55.012 56.048 -0.014 0.000 1.139 141 H CB 1.597 31.353 29.762 -0.011 0.000 1.838 141 H HN 0.319 nan 8.280 nan 0.000 0.550 142 E N 2.227 122.387 120.200 -0.067 0.000 2.121 142 E HA 0.268 4.622 4.350 0.007 0.000 0.255 142 E C -0.487 176.098 176.600 -0.025 0.000 0.906 142 E CA -0.354 55.981 56.400 -0.109 0.000 0.745 142 E CB 1.050 30.717 29.700 -0.055 0.000 1.155 142 E HN 0.675 nan 8.360 nan 0.000 0.424 143 S N 2.218 117.894 115.700 -0.041 0.000 2.475 143 S HA 0.058 4.532 4.470 0.007 0.000 0.224 143 S C 0.355 174.970 174.600 0.025 0.000 1.042 143 S CA 0.077 58.324 58.200 0.078 0.000 0.935 143 S CB 0.799 64.133 63.200 0.223 0.000 0.801 143 S HN 0.505 nan 8.310 nan 0.000 0.509 144 V N 1.893 121.800 119.914 -0.013 0.000 2.581 144 V HA 0.638 4.762 4.120 0.007 0.000 0.303 144 V C -3.235 172.844 176.094 -0.025 0.000 1.041 144 V CA -2.717 59.576 62.300 -0.012 0.000 0.907 144 V CB 1.363 33.180 31.823 -0.011 0.000 0.994 144 V HN -0.079 nan 8.190 nan 0.000 0.442 145 P HA 0.346 nan 4.420 nan 0.000 0.264 145 P C 0.837 178.122 177.300 -0.025 0.000 1.193 145 P CA 1.662 64.750 63.100 -0.020 0.000 0.763 145 P CB 0.834 32.526 31.700 -0.013 0.000 0.810 146 G N 1.374 110.156 108.800 -0.030 0.000 2.143 146 G HA2 -0.177 3.787 3.960 0.007 0.000 0.249 146 G HA3 -0.177 3.787 3.960 0.007 0.000 0.249 146 G C -0.140 174.735 174.900 -0.042 0.000 0.981 146 G CA -0.159 44.921 45.100 -0.032 0.000 0.665 146 G HN 0.534 nan 8.290 nan 0.000 0.528 147 V N 0.675 120.554 119.914 -0.057 0.000 2.447 147 V HA 0.573 4.697 4.120 0.007 0.000 0.292 147 V C 0.117 176.139 176.094 -0.119 0.000 1.021 147 V CA -0.814 61.441 62.300 -0.076 0.000 0.850 147 V CB 1.927 33.706 31.823 -0.073 0.000 1.005 147 V HN 0.260 nan 8.190 nan 0.000 0.426 148 V N 4.345 124.191 119.914 -0.113 0.000 2.427 148 V HA 0.478 4.602 4.120 0.007 0.000 0.286 148 V C -0.001 175.997 176.094 -0.160 0.000 1.034 148 V CA -0.455 61.758 62.300 -0.145 0.000 0.893 148 V CB 1.797 33.564 31.823 -0.094 0.000 0.982 148 V HN 0.913 nan 8.190 nan 0.000 0.452 149 E N 2.499 122.548 120.200 -0.252 0.000 2.187 149 E HA 0.544 4.899 4.350 0.007 0.000 0.268 149 E C -1.001 175.572 176.600 -0.045 0.000 0.896 149 E CA -0.352 55.946 56.400 -0.169 0.000 0.766 149 E CB 1.660 31.214 29.700 -0.244 0.000 1.142 149 E HN 0.688 nan 8.360 nan 0.000 0.408 150 S N 3.593 119.288 115.700 -0.007 0.000 2.475 150 S HA 0.506 4.980 4.470 0.007 0.000 0.298 150 S C -0.626 173.995 174.600 0.034 0.000 1.119 150 S CA -0.643 57.567 58.200 0.016 0.000 1.085 150 S CB 0.662 63.853 63.200 -0.014 0.000 1.028 150 S HN 0.412 nan 8.310 nan 0.000 0.489 151 L N 3.482 124.730 121.223 0.042 0.000 2.377 151 L HA 0.514 4.858 4.340 0.007 0.000 0.270 151 L C -0.358 176.518 176.870 0.011 0.000 0.991 151 L CA -0.384 54.474 54.840 0.031 0.000 0.851 151 L CB 1.209 43.292 42.059 0.041 0.000 1.218 151 L HN 0.414 nan 8.230 nan 0.000 0.420 152 K N 2.408 122.807 120.400 -0.002 0.000 2.328 152 K HA 0.785 5.109 4.320 0.007 0.000 0.246 152 K C -0.862 175.733 176.600 -0.009 0.000 0.955 152 K CA -0.843 55.435 56.287 -0.015 0.000 0.817 152 K CB 3.260 35.733 32.500 -0.044 0.000 1.208 152 K HN 0.338 nan 8.250 nan 0.000 0.432 153 V N -0.772 119.138 119.914 -0.006 0.000 2.815 153 V HA 0.735 4.859 4.120 0.007 0.000 0.314 153 V C -0.837 175.261 176.094 0.006 0.000 1.064 153 V CA -0.999 61.304 62.300 0.005 0.000 0.952 153 V CB 1.647 33.477 31.823 0.013 0.000 1.020 153 V HN 0.863 nan 8.190 nan 0.000 0.439 154 M N 4.731 124.344 119.600 0.020 0.000 2.204 154 M HA 0.747 5.231 4.480 0.007 0.000 0.293 154 M C -0.496 175.835 176.300 0.052 0.000 0.994 154 M CA 0.122 55.448 55.300 0.042 0.000 0.925 154 M CB 1.814 34.444 32.600 0.051 0.000 1.577 154 M HN 1.222 nan 8.290 nan 0.000 0.439 155 T N 1.318 115.907 114.554 0.058 0.000 2.907 155 T HA 0.506 4.860 4.350 0.007 0.000 0.292 155 T C 0.650 175.379 174.700 0.048 0.000 1.043 155 T CA -0.746 61.380 62.100 0.045 0.000 1.003 155 T CB 1.729 70.615 68.868 0.030 0.000 1.084 155 T HN 0.960 nan 8.240 nan 0.000 0.483 156 R N 0.933 121.453 120.500 0.034 0.000 2.090 156 R HA 0.090 4.434 4.340 0.007 0.000 0.228 156 R C -1.186 175.122 176.300 0.014 0.000 1.110 156 R CA 0.985 57.101 56.100 0.026 0.000 0.973 156 R CB -1.774 28.537 30.300 0.019 0.000 0.869 156 R HN 0.450 nan 8.270 nan 0.000 0.440 157 P HA -0.054 nan 4.420 nan 0.000 0.216 157 P C 0.620 177.902 177.300 -0.030 0.000 1.153 157 P CA 1.266 64.360 63.100 -0.011 0.000 0.848 157 P CB 0.029 31.722 31.700 -0.013 0.000 0.787 158 K N -0.796 119.594 120.400 -0.017 0.000 2.103 158 K HA -0.123 4.201 4.320 0.007 0.000 0.207 158 K C 2.245 178.850 176.600 0.009 0.000 1.048 158 K CA 2.029 58.302 56.287 -0.024 0.000 0.930 158 K CB -1.342 31.168 32.500 0.018 0.000 0.716 158 K HN 0.191 nan 8.250 nan 0.000 0.444 159 T N -0.876 113.704 114.554 0.043 0.000 2.985 159 T HA -0.033 4.321 4.350 0.007 0.000 0.266 159 T C 1.529 176.214 174.700 -0.025 0.000 1.076 159 T CA 0.894 63.019 62.100 0.042 0.000 1.135 159 T CB -0.076 68.849 68.868 0.095 0.000 0.890 159 T HN 0.219 nan 8.240 nan 0.000 0.480 160 E N 0.538 120.732 120.200 -0.010 0.000 2.051 160 E HA -0.110 4.244 4.350 0.007 0.000 0.192 160 E C 2.642 179.261 176.600 0.032 0.000 0.991 160 E CA 0.893 57.300 56.400 0.012 0.000 0.799 160 E CB -0.119 29.590 29.700 0.015 0.000 0.748 160 E HN 0.440 nan 8.360 nan 0.000 0.449 161 R N 0.303 120.789 120.500 -0.023 0.000 2.094 161 R HA -0.191 4.153 4.340 0.007 0.000 0.239 161 R C 2.421 178.787 176.300 0.111 0.000 1.137 161 R CA 1.309 57.374 56.100 -0.058 0.000 0.943 161 R CB -0.382 29.674 30.300 -0.405 0.000 0.850 161 R HN 0.145 nan 8.270 nan 0.000 0.433 162 I N 0.639 121.269 120.570 0.100 0.000 2.315 162 I HA -0.175 3.999 4.170 0.007 0.000 0.248 162 I C 2.120 178.327 176.117 0.149 0.000 1.117 162 I CA 1.185 62.602 61.300 0.194 0.000 1.404 162 I CB -0.406 37.701 38.000 0.177 0.000 1.071 162 I HN 0.155 nan 8.210 nan 0.000 0.419 163 A N 0.526 123.377 122.820 0.053 0.000 1.865 163 A HA -0.240 4.084 4.320 0.007 0.000 0.217 163 A C 2.470 180.133 177.584 0.132 0.000 1.191 163 A CA 1.909 53.957 52.037 0.019 0.000 0.623 163 A CB -0.671 18.373 19.000 0.073 0.000 0.826 163 A HN 0.423 nan 8.150 nan 0.000 0.444 164 R N -2.029 118.601 120.500 0.217 0.000 2.096 164 R HA -0.109 4.235 4.340 0.007 0.000 0.235 164 R C 2.045 178.455 176.300 0.183 0.000 1.127 164 R CA 1.502 57.749 56.100 0.246 0.000 0.968 164 R CB -0.551 29.910 30.300 0.267 0.000 0.861 164 R HN 0.609 nan 8.270 nan 0.000 0.440 165 F N 1.554 121.571 119.950 0.112 0.000 2.095 165 F HA -0.241 4.290 4.527 0.007 0.000 0.298 165 F C 2.342 178.156 175.800 0.024 0.000 1.104 165 F CA 1.683 59.746 58.000 0.104 0.000 1.232 165 F CB -0.250 38.850 39.000 0.166 0.000 0.987 165 F HN -0.005 nan 8.300 nan 0.000 0.475 166 A N -0.183 122.710 122.820 0.121 0.000 1.898 166 A HA -0.125 4.199 4.320 0.007 0.000 0.216 166 A C 2.015 179.454 177.584 -0.241 0.000 1.181 166 A CA 1.580 53.570 52.037 -0.078 0.000 0.620 166 A CB -1.385 17.484 19.000 -0.219 0.000 0.819 166 A HN 0.423 nan 8.150 nan 0.000 0.442 167 F N 0.730 120.537 119.950 -0.237 0.000 2.146 167 F HA -0.111 4.419 4.527 0.006 0.000 0.298 167 F C 2.063 177.617 175.800 -0.409 0.000 1.096 167 F CA 1.414 59.102 58.000 -0.520 0.000 1.275 167 F CB -0.553 37.649 39.000 -1.330 0.000 1.008 167 F HN 0.194 nan 8.300 nan 0.000 0.480 168 D N -0.619 119.694 120.400 -0.144 0.000 2.182 168 D HA -0.216 4.428 4.640 0.007 0.000 0.201 168 D C 2.102 178.353 176.300 -0.082 0.000 0.986 168 D CA 1.101 55.082 54.000 -0.031 0.000 0.847 168 D CB -0.513 40.268 40.800 -0.032 0.000 0.942 168 D HN 0.252 nan 8.370 nan 0.000 0.467 169 F N 1.247 121.030 119.950 -0.278 0.000 2.149 169 F HA 0.023 4.554 4.527 0.007 0.000 0.294 169 F C 2.278 178.090 175.800 0.021 0.000 1.095 169 F CA 1.090 58.979 58.000 -0.184 0.000 1.276 169 F CB -0.142 38.682 39.000 -0.293 0.000 1.023 169 F HN -0.085 nan 8.300 nan 0.000 0.480 170 A N 0.294 123.237 122.820 0.206 0.000 1.873 170 A HA -0.293 4.031 4.320 0.007 0.000 0.218 170 A C 2.128 179.756 177.584 0.072 0.000 1.193 170 A CA 2.210 54.342 52.037 0.159 0.000 0.629 170 A CB -0.892 18.201 19.000 0.155 0.000 0.826 170 A HN 0.363 nan 8.150 nan 0.000 0.447 171 K N -0.131 120.301 120.400 0.052 0.000 2.020 171 K HA -0.178 4.146 4.320 0.007 0.000 0.212 171 K C 2.148 178.690 176.600 -0.097 0.000 1.050 171 K CA 2.170 58.473 56.287 0.026 0.000 0.929 171 K CB -0.248 32.301 32.500 0.082 0.000 0.714 171 K HN 0.468 nan 8.250 nan 0.000 0.443 172 K N -1.075 119.182 120.400 -0.238 0.000 2.147 172 K HA -0.141 4.183 4.320 0.007 0.000 0.205 172 K C 0.692 176.907 176.600 -0.641 0.000 1.049 172 K CA 1.444 57.434 56.287 -0.496 0.000 0.936 172 K CB 0.060 32.112 32.500 -0.746 0.000 0.722 172 K HN 0.266 nan 8.250 nan 0.000 0.446 173 Y N 0.680 120.839 120.300 -0.233 0.000 2.681 173 Y HA 0.239 4.793 4.550 0.007 0.000 0.267 173 Y C -0.266 175.588 175.900 -0.077 0.000 1.166 173 Y CA -0.646 57.340 58.100 -0.189 0.000 1.209 173 Y CB 0.272 38.547 38.460 -0.308 0.000 1.161 173 Y HN 0.052 nan 8.280 nan 0.000 0.534 174 N N 1.502 120.217 118.700 0.025 0.000 2.705 174 N HA -0.209 4.535 4.740 0.007 0.000 0.255 174 N C -0.471 175.090 175.510 0.085 0.000 1.008 174 N CA 0.568 53.647 53.050 0.048 0.000 0.742 174 N CB -0.510 37.998 38.487 0.035 0.000 0.906 174 N HN 0.302 nan 8.380 nan 0.000 0.541 175 R N 0.549 121.114 120.500 0.109 0.000 2.457 175 R HA 0.310 4.654 4.340 0.007 0.000 0.284 175 R C 1.340 177.712 176.300 0.121 0.000 1.024 175 R CA -0.132 56.044 56.100 0.128 0.000 1.025 175 R CB 0.771 31.171 30.300 0.167 0.000 1.063 175 R HN 0.136 nan 8.270 nan 0.000 0.493 176 K N -0.534 119.937 120.400 0.117 0.000 2.380 176 K HA 0.316 4.640 4.320 0.007 0.000 0.198 176 K C -0.377 176.301 176.600 0.129 0.000 1.070 176 K CA 0.239 56.594 56.287 0.112 0.000 1.040 176 K CB 0.921 33.475 32.500 0.089 0.000 0.903 176 K HN 0.302 nan 8.250 nan 0.000 0.549 177 S N 0.545 116.329 115.700 0.140 0.000 2.557 177 S HA 0.453 4.927 4.470 0.007 0.000 0.291 177 S C -1.194 173.497 174.600 0.152 0.000 1.116 177 S CA -0.691 57.600 58.200 0.151 0.000 0.992 177 S CB 2.119 65.405 63.200 0.143 0.000 1.028 177 S HN -0.170 nan 8.310 nan 0.000 0.484 178 V N 3.502 123.511 119.914 0.159 0.000 2.444 178 V HA 0.505 4.629 4.120 0.007 0.000 0.294 178 V C -0.365 175.794 176.094 0.107 0.000 1.022 178 V CA -0.510 61.836 62.300 0.077 0.000 0.850 178 V CB 1.886 33.660 31.823 -0.081 0.000 0.992 178 V HN 0.899 nan 8.190 nan 0.000 0.426 179 T N 4.457 119.072 114.554 0.101 0.000 2.770 179 T HA 0.637 4.991 4.350 0.007 0.000 0.283 179 T C 0.185 174.953 174.700 0.113 0.000 0.988 179 T CA -0.260 61.920 62.100 0.133 0.000 0.957 179 T CB 1.523 70.497 68.868 0.177 0.000 0.930 179 T HN 0.853 nan 8.240 nan 0.000 0.443 180 A N 3.397 126.318 122.820 0.168 0.000 2.362 180 A HA 0.593 4.918 4.320 0.007 0.000 0.276 180 A C 0.043 177.811 177.584 0.306 0.000 1.153 180 A CA -0.461 51.741 52.037 0.275 0.000 0.813 180 A CB 0.183 19.357 19.000 0.291 0.000 1.081 180 A HN 0.696 nan 8.150 nan 0.000 0.507 181 V N 4.849 124.919 119.914 0.259 0.000 2.370 181 V HA 0.569 4.693 4.120 0.007 0.000 0.283 181 V C -0.062 176.099 176.094 0.111 0.000 1.023 181 V CA -0.187 62.147 62.300 0.057 0.000 0.857 181 V CB 0.703 32.498 31.823 -0.046 0.000 0.985 181 V HN 1.216 nan 8.190 nan 0.000 0.443 182 H N 2.210 121.288 119.070 0.014 0.000 2.933 182 H HA 0.653 5.213 4.556 0.008 0.000 0.310 182 H C -0.692 174.573 175.328 -0.104 0.000 1.351 182 H CA -1.189 54.878 56.048 0.032 0.000 1.137 182 H CB 1.774 31.631 29.762 0.159 0.000 1.853 182 H HN 0.277 nan 8.280 nan 0.000 0.539 183 K N 0.038 120.536 120.400 0.163 0.000 3.237 183 K HA 0.522 4.847 4.320 0.007 0.000 0.197 183 K C 0.171 176.902 176.600 0.219 0.000 1.133 183 K CA 0.028 56.354 56.287 0.065 0.000 0.944 183 K CB 0.198 32.691 32.500 -0.012 0.000 0.952 183 K HN 0.657 nan 8.250 nan 0.000 0.515 184 A N 0.862 123.956 122.820 0.457 0.000 2.209 184 A HA -0.130 4.194 4.320 0.007 0.000 0.212 184 A C 1.589 179.255 177.584 0.135 0.000 1.158 184 A CA 1.001 53.167 52.037 0.214 0.000 0.742 184 A CB -0.362 18.654 19.000 0.028 0.000 0.790 184 A HN 0.662 nan 8.150 nan 0.000 0.472 185 N N 0.624 119.403 118.700 0.133 0.000 2.244 185 N HA -0.103 4.641 4.740 0.007 0.000 0.183 185 N C 1.348 176.889 175.510 0.051 0.000 1.016 185 N CA 1.832 54.928 53.050 0.075 0.000 0.866 185 N CB -0.369 38.149 38.487 0.052 0.000 0.980 185 N HN 0.555 nan 8.380 nan 0.000 0.430 186 I N -0.342 120.258 120.570 0.051 0.000 2.899 186 I HA 0.108 4.282 4.170 0.007 0.000 0.257 186 I C 0.541 176.685 176.117 0.045 0.000 1.115 186 I CA 0.216 61.539 61.300 0.038 0.000 1.451 186 I CB -0.018 38.000 38.000 0.029 0.000 1.251 186 I HN -0.072 nan 8.210 nan 0.000 0.456 187 M N 2.599 122.235 119.600 0.061 0.000 3.596 187 M HA 0.133 4.617 4.480 0.007 0.000 0.219 187 M C 0.949 177.286 176.300 0.061 0.000 1.471 187 M CA 0.420 55.756 55.300 0.060 0.000 1.644 187 M CB -0.626 32.018 32.600 0.074 0.000 1.083 187 M HN 0.166 nan 8.290 nan 0.000 0.579 188 K N -0.099 120.330 120.400 0.048 0.000 2.152 188 K HA -0.154 4.170 4.320 0.007 0.000 0.206 188 K C 1.562 178.184 176.600 0.036 0.000 1.048 188 K CA 1.025 57.337 56.287 0.042 0.000 0.933 188 K CB 0.103 32.623 32.500 0.033 0.000 0.721 188 K HN 0.282 nan 8.250 nan 0.000 0.447 189 L N 0.175 121.421 121.223 0.037 0.000 2.062 189 L HA 0.044 4.389 4.340 0.007 0.000 0.202 189 L C 2.352 179.249 176.870 0.045 0.000 1.079 189 L CA 1.797 56.658 54.840 0.035 0.000 0.755 189 L CB -1.045 41.032 42.059 0.030 0.000 0.913 189 L HN 0.170 nan 8.230 nan 0.000 0.445 190 G N -1.392 107.438 108.800 0.050 0.000 2.404 190 G HA2 -0.232 3.732 3.960 0.007 0.000 0.214 190 G HA3 -0.232 3.732 3.960 0.007 0.000 0.214 190 G C 1.099 176.056 174.900 0.095 0.000 1.189 190 G CA 0.823 45.960 45.100 0.062 0.000 0.789 190 G HN 0.357 nan 8.290 nan 0.000 0.533 191 D N 0.258 120.716 120.400 0.096 0.000 2.317 191 D HA 0.074 4.719 4.640 0.007 0.000 0.211 191 D C 2.533 178.890 176.300 0.094 0.000 0.966 191 D CA 0.850 54.933 54.000 0.138 0.000 0.876 191 D CB -0.294 40.612 40.800 0.176 0.000 0.927 191 D HN 0.284 nan 8.370 nan 0.000 0.519 192 G N 0.745 109.575 108.800 0.050 0.000 2.404 192 G HA2 -0.220 3.744 3.960 0.007 0.000 0.215 192 G HA3 -0.220 3.744 3.960 0.007 0.000 0.215 192 G C 1.548 176.462 174.900 0.022 0.000 1.174 192 G CA 0.417 45.517 45.100 -0.000 0.000 0.780 192 G HN 0.256 nan 8.290 nan 0.000 0.537 193 L N -0.297 120.962 121.223 0.061 0.000 2.013 193 L HA -0.034 4.310 4.340 0.007 0.000 0.212 193 L C 2.467 179.390 176.870 0.089 0.000 1.073 193 L CA 1.916 56.796 54.840 0.067 0.000 0.753 193 L CB -0.601 41.505 42.059 0.079 0.000 0.890 193 L HN 0.239 nan 8.230 nan 0.000 0.432 194 F N 0.243 120.190 119.950 -0.005 0.000 2.075 194 F HA -0.219 4.311 4.527 0.005 0.000 0.297 194 F C 2.823 178.621 175.800 -0.003 0.000 1.113 194 F CA 2.103 60.112 58.000 0.015 0.000 1.218 194 F CB -0.397 38.632 39.000 0.047 0.000 0.984 194 F HN 0.071 nan 8.300 nan 0.000 0.472 195 R N 0.463 121.032 120.500 0.115 0.000 2.096 195 R HA -0.220 4.124 4.340 0.007 0.000 0.240 195 R C 1.942 178.206 176.300 -0.060 0.000 1.139 195 R CA 2.080 58.145 56.100 -0.059 0.000 0.952 195 R CB -0.564 29.495 30.300 -0.402 0.000 0.854 195 R HN 0.317 nan 8.270 nan 0.000 0.436 196 N N 0.742 119.413 118.700 -0.048 0.000 2.106 196 N HA -0.131 4.614 4.740 0.007 0.000 0.188 196 N C 1.956 177.450 175.510 -0.026 0.000 1.029 196 N CA 1.516 54.551 53.050 -0.025 0.000 0.848 196 N CB -0.316 38.164 38.487 -0.012 0.000 1.007 196 N HN 0.284 nan 8.380 nan 0.000 0.423 197 I N 1.153 121.692 120.570 -0.053 0.000 2.208 197 I HA -0.224 3.950 4.170 0.007 0.000 0.245 197 I C 1.868 177.960 176.117 -0.042 0.000 1.097 197 I CA 0.732 62.001 61.300 -0.053 0.000 1.363 197 I CB -0.166 37.788 38.000 -0.077 0.000 1.051 197 I HN 0.062 nan 8.210 nan 0.000 0.413 198 I N 0.775 121.275 120.570 -0.116 0.000 2.179 198 I HA -0.260 3.914 4.170 0.007 0.000 0.242 198 I C 2.888 179.094 176.117 0.150 0.000 1.088 198 I CA 2.355 63.649 61.300 -0.010 0.000 1.357 198 I CB -1.807 36.108 38.000 -0.141 0.000 1.051 198 I HN 0.407 nan 8.210 nan 0.000 0.409 199 T N -1.475 113.128 114.554 0.081 0.000 2.904 199 T HA -0.115 4.239 4.350 0.007 0.000 0.267 199 T C 1.645 176.378 174.700 0.056 0.000 1.059 199 T CA 1.053 63.212 62.100 0.097 0.000 1.137 199 T CB -0.342 68.569 68.868 0.072 0.000 0.879 199 T HN 0.396 nan 8.240 nan 0.000 0.467 200 E N 1.080 121.300 120.200 0.034 0.000 2.047 200 E HA 0.024 4.378 4.350 0.007 0.000 0.191 200 E C 2.243 178.846 176.600 0.004 0.000 0.987 200 E CA 1.240 57.648 56.400 0.014 0.000 0.799 200 E CB -0.280 29.426 29.700 0.010 0.000 0.752 200 E HN 0.485 nan 8.360 nan 0.000 0.449 201 I N 1.173 121.763 120.570 0.034 0.000 2.423 201 I HA -0.188 3.987 4.170 0.007 0.000 0.254 201 I C 2.415 178.460 176.117 -0.121 0.000 1.151 201 I CA 1.109 62.432 61.300 0.038 0.000 1.421 201 I CB -0.649 37.446 38.000 0.158 0.000 1.079 201 I HN 0.196 nan 8.210 nan 0.000 0.431 202 G N 0.259 108.921 108.800 -0.231 0.000 2.404 202 G HA2 -0.220 3.744 3.960 0.007 0.000 0.215 202 G HA3 -0.220 3.744 3.960 0.007 0.000 0.215 202 G C 1.566 176.340 174.900 -0.209 0.000 1.174 202 G CA 0.288 45.083 45.100 -0.508 0.000 0.780 202 G HN 0.384 nan 8.290 nan 0.000 0.537 203 Q N -0.012 119.735 119.800 -0.089 0.000 2.123 203 Q HA 0.051 4.395 4.340 0.007 0.000 0.199 203 Q C 2.539 178.501 176.000 -0.064 0.000 0.966 203 Q CA 1.053 56.824 55.803 -0.053 0.000 0.845 203 Q CB -0.000 28.726 28.738 -0.020 0.000 0.907 203 Q HN 0.390 nan 8.270 nan 0.000 0.439 204 K N 0.398 120.758 120.400 -0.067 0.000 2.137 204 K HA -0.052 4.272 4.320 0.007 0.000 0.202 204 K C 1.490 178.014 176.600 -0.127 0.000 1.052 204 K CA 1.025 57.267 56.287 -0.075 0.000 0.961 204 K CB 0.260 32.728 32.500 -0.053 0.000 0.741 204 K HN 0.187 nan 8.250 nan 0.000 0.452 205 E N -0.835 119.263 120.200 -0.169 0.000 2.447 205 E HA 0.045 4.399 4.350 0.007 0.000 0.204 205 E C -0.491 175.702 176.600 -0.678 0.000 0.977 205 E CA 0.211 56.384 56.400 -0.378 0.000 0.950 205 E CB 0.600 30.082 29.700 -0.364 0.000 0.975 205 E HN 0.216 nan 8.360 nan 0.000 0.496 206 Y N -0.181 119.965 120.300 -0.256 0.000 2.513 206 Y HA 0.247 4.801 4.550 0.006 0.000 0.341 206 Y C -2.239 173.548 175.900 -0.188 0.000 1.075 206 Y CA -1.938 56.017 58.100 -0.243 0.000 1.190 206 Y CB 1.147 39.367 38.460 -0.399 0.000 1.111 206 Y HN 0.023 nan 8.280 nan 0.000 0.644 207 P HA -0.049 nan 4.420 nan 0.000 0.222 207 P C 0.775 178.083 177.300 0.015 0.000 1.153 207 P CA 1.268 64.355 63.100 -0.021 0.000 0.798 207 P CB 0.537 32.216 31.700 -0.036 0.000 0.796 208 D N -0.655 119.763 120.400 0.031 0.000 2.378 208 D HA 0.010 4.654 4.640 0.007 0.000 0.222 208 D C 0.687 177.034 176.300 0.078 0.000 0.980 208 D CA 0.720 54.749 54.000 0.048 0.000 0.907 208 D CB -0.147 40.681 40.800 0.047 0.000 0.899 208 D HN 0.264 nan 8.370 nan 0.000 0.527 209 I N 1.083 121.713 120.570 0.100 0.000 2.404 209 I HA 0.107 4.281 4.170 0.007 0.000 0.293 209 I C -0.309 175.893 176.117 0.140 0.000 0.992 209 I CA -0.942 60.445 61.300 0.145 0.000 1.149 209 I CB 1.731 39.870 38.000 0.230 0.000 1.315 209 I HN -0.392 nan 8.210 nan 0.000 0.446 210 D N 5.900 126.386 120.400 0.143 0.000 2.358 210 D HA 0.213 4.857 4.640 0.007 0.000 0.258 210 D C -0.271 176.142 176.300 0.188 0.000 1.223 210 D CA 0.155 54.236 54.000 0.136 0.000 0.886 210 D CB 1.068 41.936 40.800 0.112 0.000 1.120 210 D HN 0.034 nan 8.370 nan 0.000 0.482 211 V N 1.859 121.883 119.914 0.184 0.000 2.716 211 V HA 0.718 4.843 4.120 0.007 0.000 0.304 211 V C 0.506 176.700 176.094 0.167 0.000 1.053 211 V CA -0.576 61.858 62.300 0.225 0.000 0.984 211 V CB 1.501 33.463 31.823 0.232 0.000 1.021 211 V HN 0.716 nan 8.190 nan 0.000 0.467 212 S N 1.672 117.475 115.700 0.172 0.000 2.672 212 S HA 0.780 5.254 4.470 0.007 0.000 0.271 212 S C -0.924 173.784 174.600 0.179 0.000 1.171 212 S CA -0.890 57.404 58.200 0.157 0.000 0.817 212 S CB 1.888 65.177 63.200 0.149 0.000 1.150 212 S HN 0.666 nan 8.310 nan 0.000 0.478 213 S N 0.139 115.952 115.700 0.188 0.000 2.569 213 S HA 0.825 5.300 4.470 0.007 0.000 0.280 213 S C -1.308 173.401 174.600 0.182 0.000 1.111 213 S CA -0.711 57.641 58.200 0.253 0.000 0.887 213 S CB 1.555 64.964 63.200 0.348 0.000 1.095 213 S HN 0.840 nan 8.310 nan 0.000 0.476 214 I N 1.800 122.414 120.570 0.073 0.000 2.722 214 I HA 0.468 4.642 4.170 0.007 0.000 0.292 214 I C -1.549 174.349 176.117 -0.365 0.000 1.267 214 I CA -0.970 60.299 61.300 -0.052 0.000 1.036 214 I CB 1.133 39.163 38.000 0.050 0.000 1.281 214 I HN 0.661 nan 8.210 nan 0.000 0.423 215 I N 7.161 127.535 120.570 -0.327 0.000 2.634 215 I HA 0.028 4.203 4.170 0.007 0.000 0.284 215 I C 1.245 177.161 176.117 -0.335 0.000 1.124 215 I CA 0.204 61.256 61.300 -0.413 0.000 1.417 215 I CB 1.505 39.383 38.000 -0.203 0.000 1.396 215 I HN 0.507 nan 8.210 nan 0.000 0.571 216 V N 5.432 125.089 119.914 -0.429 0.000 2.407 216 V HA -0.277 3.847 4.120 0.007 0.000 0.248 216 V C 1.878 177.796 176.094 -0.292 0.000 1.055 216 V CA 2.653 64.691 62.300 -0.436 0.000 1.049 216 V CB -0.566 30.773 31.823 -0.806 0.000 0.662 216 V HN 1.048 nan 8.190 nan 0.000 0.455 217 D N -0.487 119.769 120.400 -0.241 0.000 2.097 217 D HA -0.254 4.390 4.640 0.007 0.000 0.195 217 D C 2.051 178.290 176.300 -0.102 0.000 0.989 217 D CA 1.906 55.815 54.000 -0.151 0.000 0.827 217 D CB -1.131 39.599 40.800 -0.117 0.000 0.966 217 D HN 0.597 nan 8.370 nan 0.000 0.456 218 N N 0.578 119.223 118.700 -0.090 0.000 2.166 218 N HA -0.177 4.567 4.740 0.007 0.000 0.186 218 N C 1.807 177.312 175.510 -0.008 0.000 1.019 218 N CA 1.329 54.355 53.050 -0.039 0.000 0.856 218 N CB -0.091 38.380 38.487 -0.026 0.000 0.993 218 N HN 0.267 nan 8.380 nan 0.000 0.426 219 A N 0.230 123.015 122.820 -0.058 0.000 1.969 219 A HA -0.050 4.274 4.320 0.007 0.000 0.218 219 A C 2.437 179.981 177.584 -0.068 0.000 1.169 219 A CA 1.371 53.373 52.037 -0.058 0.000 0.635 219 A CB -0.530 18.334 19.000 -0.226 0.000 0.810 219 A HN 0.349 nan 8.150 nan 0.000 0.445 220 S N -0.766 114.878 115.700 -0.093 0.000 2.348 220 S HA -0.191 4.283 4.470 0.007 0.000 0.221 220 S C 2.064 176.648 174.600 -0.027 0.000 1.033 220 S CA 1.661 59.816 58.200 -0.076 0.000 1.010 220 S CB -0.396 62.754 63.200 -0.084 0.000 0.891 220 S HN 0.655 nan 8.310 nan 0.000 0.442 221 M N 0.959 120.550 119.600 -0.014 0.000 2.065 221 M HA -0.212 4.272 4.480 0.007 0.000 0.259 221 M C 2.227 178.550 176.300 0.038 0.000 1.069 221 M CA 1.687 56.989 55.300 0.004 0.000 1.110 221 M CB -0.231 32.369 32.600 -0.001 0.000 1.328 221 M HN 0.165 nan 8.290 nan 0.000 0.405 222 Q N 0.035 119.887 119.800 0.088 0.000 2.170 222 Q HA -0.062 4.283 4.340 0.007 0.000 0.203 222 Q C 1.808 177.944 176.000 0.226 0.000 0.976 222 Q CA 2.094 57.988 55.803 0.153 0.000 0.858 222 Q CB -0.354 28.545 28.738 0.268 0.000 0.907 222 Q HN 0.662 nan 8.270 nan 0.000 0.433 223 A N -0.704 122.246 122.820 0.217 0.000 1.970 223 A HA -0.051 4.273 4.320 0.007 0.000 0.216 223 A C 1.974 179.582 177.584 0.041 0.000 1.170 223 A CA 1.307 53.446 52.037 0.170 0.000 0.645 223 A CB -0.484 18.517 19.000 0.002 0.000 0.816 223 A HN 0.331 nan 8.150 nan 0.000 0.447 224 V N -3.719 116.202 119.914 0.011 0.000 3.235 224 V HA 0.336 4.460 4.120 0.007 0.000 0.259 224 V C 2.047 178.138 176.094 -0.005 0.000 1.133 224 V CA 1.370 63.661 62.300 -0.014 0.000 1.128 224 V CB -0.459 31.351 31.823 -0.021 0.000 0.757 224 V HN 0.419 nan 8.190 nan 0.000 0.469 225 A N 0.877 123.703 122.820 0.010 0.000 1.920 225 A HA 0.341 4.665 4.320 0.007 0.000 0.209 225 A C 1.424 179.014 177.584 0.009 0.000 1.229 225 A CA 0.511 52.553 52.037 0.008 0.000 0.671 225 A CB 0.174 19.179 19.000 0.009 0.000 0.886 225 A HN 0.582 nan 8.150 nan 0.000 0.461 226 K N -0.332 120.069 120.400 0.002 0.000 3.029 226 K HA 0.266 4.590 4.320 0.007 0.000 0.169 226 K C -2.591 173.967 176.600 -0.070 0.000 1.090 226 K CA -1.438 54.842 56.287 -0.012 0.000 0.883 226 K CB 1.537 34.017 32.500 -0.033 0.000 1.080 226 K HN 0.053 nan 8.250 nan 0.000 0.613 227 P HA -0.150 nan 4.420 nan 0.000 0.221 227 P C 0.511 177.730 177.300 -0.135 0.000 1.145 227 P CA 1.221 64.276 63.100 -0.074 0.000 0.795 227 P CB 0.099 31.679 31.700 -0.200 0.000 0.775 228 H N -0.546 118.504 119.070 -0.034 0.000 2.495 228 H HA -0.071 4.490 4.556 0.007 0.000 0.287 228 H C 2.178 177.456 175.328 -0.084 0.000 1.033 228 H CA 1.033 57.064 56.048 -0.027 0.000 1.307 228 H CB -0.416 29.332 29.762 -0.024 0.000 1.401 228 H HN 0.334 nan 8.280 nan 0.000 0.555 229 Q N 0.527 120.237 119.800 -0.150 0.000 2.364 229 Q HA -0.068 4.276 4.340 0.007 0.000 0.207 229 Q C -0.306 175.512 176.000 -0.304 0.000 0.970 229 Q CA 0.604 56.232 55.803 -0.291 0.000 0.888 229 Q CB 0.043 28.488 28.738 -0.489 0.000 0.951 229 Q HN 0.356 nan 8.270 nan 0.000 0.469 230 F N 0.411 120.388 119.950 0.046 0.000 2.399 230 F HA 0.278 4.809 4.527 0.007 0.000 0.328 230 F C 0.817 176.655 175.800 0.063 0.000 1.084 230 F CA -0.954 57.072 58.000 0.044 0.000 1.053 230 F CB 1.415 40.427 39.000 0.019 0.000 1.209 230 F HN -0.060 nan 8.300 nan 0.000 0.502 231 D N 0.294 120.869 120.400 0.292 0.000 3.054 231 D HA 0.147 4.791 4.640 0.007 0.000 0.209 231 D C -0.780 175.631 176.300 0.184 0.000 1.527 231 D CA 0.622 54.743 54.000 0.203 0.000 1.427 231 D CB 0.481 41.382 40.800 0.168 0.000 1.059 231 D HN 0.090 nan 8.370 nan 0.000 0.243 232 V N 2.858 122.866 119.914 0.158 0.000 2.384 232 V HA 0.401 4.525 4.120 0.007 0.000 0.287 232 V C -0.137 175.999 176.094 0.071 0.000 1.020 232 V CA -0.576 61.794 62.300 0.117 0.000 0.850 232 V CB 1.447 33.335 31.823 0.108 0.000 0.987 232 V HN 0.172 nan 8.190 nan 0.000 0.436 233 L N 5.933 127.179 121.223 0.038 0.000 2.275 233 L HA 0.579 4.923 4.340 0.007 0.000 0.288 233 L C -0.495 176.386 176.870 0.019 0.000 1.046 233 L CA -0.628 54.208 54.840 -0.008 0.000 0.805 233 L CB 1.646 43.652 42.059 -0.089 0.000 1.193 233 L HN 0.363 nan 8.230 nan 0.000 0.426 234 V N 1.806 121.751 119.914 0.050 0.000 2.435 234 V HA 0.680 4.804 4.120 0.007 0.000 0.290 234 V C 0.225 176.469 176.094 0.249 0.000 1.030 234 V CA -0.443 61.927 62.300 0.117 0.000 0.881 234 V CB 1.522 33.394 31.823 0.082 0.000 0.983 234 V HN 0.906 nan 8.190 nan 0.000 0.445 235 T N 2.960 117.644 114.554 0.217 0.000 2.868 235 T HA 0.666 5.020 4.350 0.007 0.000 0.306 235 T C -3.160 171.500 174.700 -0.066 0.000 1.224 235 T CA -2.197 59.960 62.100 0.095 0.000 1.012 235 T CB 2.496 71.405 68.868 0.067 0.000 1.221 235 T HN 0.365 nan 8.240 nan 0.000 0.499 236 P HA 0.126 nan 4.420 nan 0.000 0.271 236 P C 1.278 178.399 177.300 -0.298 0.000 1.238 236 P CA -0.194 62.639 63.100 -0.445 0.000 0.794 236 P CB 0.358 31.637 31.700 -0.701 0.000 0.959 237 S N 1.190 116.747 115.700 -0.238 0.000 2.365 237 S HA -0.253 4.221 4.470 0.007 0.000 0.225 237 S C 1.696 176.089 174.600 -0.345 0.000 1.039 237 S CA 1.750 59.827 58.200 -0.206 0.000 1.033 237 S CB -1.285 61.700 63.200 -0.358 0.000 0.887 237 S HN 0.485 nan 8.310 nan 0.000 0.447 238 M N -0.321 118.952 119.600 -0.545 0.000 2.374 238 M HA 0.068 4.552 4.480 0.007 0.000 0.264 238 M C 1.017 177.105 176.300 -0.353 0.000 1.067 238 M CA 1.453 56.435 55.300 -0.529 0.000 1.103 238 M CB -1.542 30.693 32.600 -0.609 0.000 1.402 238 M HN 0.356 nan 8.290 nan 0.000 0.444 239 Y N 0.576 120.798 120.300 -0.130 0.000 2.449 239 Y HA 0.497 5.050 4.550 0.005 0.000 0.254 239 Y C 2.500 178.349 175.900 -0.085 0.000 1.140 239 Y CA -0.173 57.861 58.100 -0.111 0.000 1.272 239 Y CB -1.156 37.224 38.460 -0.133 0.000 1.114 239 Y HN 0.260 nan 8.280 nan 0.000 0.525 240 G N -0.644 108.173 108.800 0.029 0.000 2.403 240 G HA2 -0.173 3.791 3.960 0.007 0.000 0.216 240 G HA3 -0.173 3.791 3.960 0.007 0.000 0.216 240 G C 1.789 176.715 174.900 0.044 0.000 1.154 240 G CA 1.362 46.484 45.100 0.036 0.000 0.784 240 G HN 0.272 nan 8.290 nan 0.000 0.538 241 T N 1.107 115.684 114.554 0.038 0.000 2.746 241 T HA -0.054 4.300 4.350 0.007 0.000 0.267 241 T C 2.394 177.111 174.700 0.029 0.000 1.039 241 T CA 0.970 63.097 62.100 0.045 0.000 1.142 241 T CB -0.175 68.718 68.868 0.042 0.000 0.866 241 T HN 0.232 nan 8.240 nan 0.000 0.444 242 I N 0.608 121.190 120.570 0.020 0.000 2.113 242 I HA -0.146 4.029 4.170 0.007 0.000 0.238 242 I C 2.276 178.367 176.117 -0.043 0.000 1.070 242 I CA 1.221 62.519 61.300 -0.004 0.000 1.332 242 I CB -0.359 37.644 38.000 0.005 0.000 1.044 242 I HN 0.203 nan 8.210 nan 0.000 0.402 243 L N 0.374 121.567 121.223 -0.050 0.000 2.081 243 L HA -0.202 4.142 4.340 0.007 0.000 0.212 243 L C 2.610 179.380 176.870 -0.166 0.000 1.080 243 L CA 1.653 56.423 54.840 -0.115 0.000 0.754 243 L CB -1.236 40.757 42.059 -0.110 0.000 0.893 243 L HN 0.384 nan 8.230 nan 0.000 0.433 244 G N -0.577 108.189 108.800 -0.055 0.000 2.422 244 G HA2 -0.224 3.741 3.960 0.007 0.000 0.218 244 G HA3 -0.224 3.741 3.960 0.007 0.000 0.218 244 G C 1.423 176.278 174.900 -0.074 0.000 1.140 244 G CA 0.451 45.565 45.100 0.024 0.000 0.775 244 G HN 0.322 nan 8.290 nan 0.000 0.545 245 N N 0.334 119.002 118.700 -0.053 0.000 2.354 245 N HA 0.047 4.791 4.740 0.007 0.000 0.179 245 N C 2.199 177.640 175.510 -0.116 0.000 1.021 245 N CA 0.339 53.362 53.050 -0.046 0.000 0.887 245 N CB 0.074 38.556 38.487 -0.010 0.000 0.974 245 N HN 0.324 nan 8.380 nan 0.000 0.437 246 I N 0.717 121.186 120.570 -0.167 0.000 2.252 246 I HA -0.147 4.027 4.170 0.007 0.000 0.245 246 I C 2.479 178.421 176.117 -0.292 0.000 1.102 246 I CA 1.093 62.284 61.300 -0.182 0.000 1.385 246 I CB -0.563 37.338 38.000 -0.166 0.000 1.064 246 I HN 0.098 nan 8.210 nan 0.000 0.414 247 G N 0.603 109.062 108.800 -0.570 0.000 2.440 247 G HA2 -0.288 3.677 3.960 0.007 0.000 0.218 247 G HA3 -0.288 3.677 3.960 0.007 0.000 0.218 247 G C 1.849 176.401 174.900 -0.580 0.000 1.154 247 G CA 0.954 45.421 45.100 -1.055 0.000 0.767 247 G HN 0.498 nan 8.290 nan 0.000 0.552 248 A N 1.166 123.832 122.820 -0.257 0.000 1.873 248 A HA 0.285 4.609 4.320 0.007 0.000 0.215 248 A C 2.862 180.454 177.584 0.013 0.000 1.186 248 A CA 2.338 54.430 52.037 0.092 0.000 0.616 248 A CB -0.925 18.157 19.000 0.136 0.000 0.823 248 A HN 0.852 nan 8.150 nan 0.000 0.442 249 A N -0.487 122.308 122.820 -0.041 0.000 1.883 249 A HA -0.089 4.235 4.320 0.007 0.000 0.217 249 A C 1.973 179.539 177.584 -0.031 0.000 1.186 249 A CA 1.817 53.835 52.037 -0.033 0.000 0.624 249 A CB -0.674 18.301 19.000 -0.042 0.000 0.822 249 A HN 0.401 nan 8.150 nan 0.000 0.444 250 L N -0.296 120.890 121.223 -0.062 0.000 2.089 250 L HA -0.208 4.136 4.340 0.007 0.000 0.213 250 L C 2.180 179.048 176.870 -0.004 0.000 1.079 250 L CA 2.209 57.020 54.840 -0.048 0.000 0.758 250 L CB -0.796 41.208 42.059 -0.092 0.000 0.891 250 L HN 0.727 nan 8.230 nan 0.000 0.433 251 I N -5.018 115.570 120.570 0.031 0.000 3.976 251 I HA 0.507 4.681 4.170 0.007 0.000 0.337 251 I C 1.192 177.341 176.117 0.053 0.000 1.359 251 I CA 0.525 61.864 61.300 0.065 0.000 1.098 251 I CB 0.145 38.220 38.000 0.125 0.000 1.027 251 I HN 0.171 nan 8.210 nan 0.000 0.394 252 G N 0.398 109.217 108.800 0.031 0.000 2.154 252 G HA2 0.209 4.173 3.960 0.007 0.000 0.186 252 G HA3 0.209 4.173 3.960 0.007 0.000 0.186 252 G C 0.461 175.363 174.900 0.003 0.000 1.000 252 G CA -0.296 44.813 45.100 0.016 0.000 0.664 252 G HN 1.486 nan 8.290 nan 0.000 0.513 253 G N -1.300 107.506 108.800 0.010 0.000 2.459 253 G HA2 0.392 4.356 3.960 0.007 0.000 0.685 253 G HA3 0.392 4.356 3.960 0.007 0.000 0.685 253 G C -1.292 173.594 174.900 -0.023 0.000 1.303 253 G CA 0.154 45.247 45.100 -0.012 0.000 0.907 253 G HN 0.440 nan 8.290 nan 0.000 0.632 254 P HA -0.002 nan 4.420 nan 0.000 0.219 254 P C 1.952 179.079 177.300 -0.288 0.000 1.146 254 P CA 1.833 64.859 63.100 -0.123 0.000 0.808 254 P CB -0.022 31.585 31.700 -0.155 0.000 0.779 255 G N -0.839 107.771 108.800 -0.317 0.000 2.586 255 G HA2 -0.128 3.836 3.960 0.007 0.000 0.215 255 G HA3 -0.128 3.836 3.960 0.007 0.000 0.215 255 G C 1.046 175.883 174.900 -0.104 0.000 1.128 255 G CA 0.345 45.263 45.100 -0.304 0.000 0.774 255 G HN 0.291 nan 8.290 nan 0.000 0.543 256 L N 0.180 121.372 121.223 -0.053 0.000 2.858 256 L HA 0.282 4.626 4.340 0.007 0.000 0.251 256 L C -0.236 176.648 176.870 0.024 0.000 1.149 256 L CA -0.188 54.660 54.840 0.014 0.000 0.955 256 L CB 1.198 43.281 42.059 0.041 0.000 1.289 256 L HN -0.131 nan 8.230 nan 0.000 0.542 257 V N 1.257 121.165 119.914 -0.010 0.000 2.318 257 V HA 0.516 4.640 4.120 0.007 0.000 0.271 257 V C 0.727 176.767 176.094 -0.090 0.000 1.030 257 V CA -0.687 61.565 62.300 -0.080 0.000 0.844 257 V CB 0.989 32.760 31.823 -0.086 0.000 1.015 257 V HN 0.226 nan 8.190 nan 0.000 0.460 258 A N 4.074 126.841 122.820 -0.087 0.000 2.366 258 A HA 0.825 5.149 4.320 0.007 0.000 0.249 258 A C 0.637 178.172 177.584 -0.081 0.000 1.084 258 A CA 0.472 52.487 52.037 -0.037 0.000 0.794 258 A CB 0.592 19.600 19.000 0.013 0.000 1.034 258 A HN 1.157 nan 8.150 nan 0.000 0.491 259 G N -1.623 107.169 108.800 -0.013 0.000 2.677 259 G HA2 0.796 4.760 3.960 0.007 0.000 0.291 259 G HA3 0.796 4.760 3.960 0.007 0.000 0.291 259 G C -0.989 173.899 174.900 -0.020 0.000 1.435 259 G CA 0.147 45.220 45.100 -0.045 0.000 0.826 259 G HN 1.928 nan 8.290 nan 0.000 0.491 260 A N 0.488 123.225 122.820 -0.138 0.000 2.604 260 A HA 0.817 5.142 4.320 0.007 0.000 0.295 260 A C -1.469 175.784 177.584 -0.553 0.000 1.067 260 A CA -0.869 50.889 52.037 -0.465 0.000 0.683 260 A CB 1.706 20.455 19.000 -0.418 0.000 1.281 260 A HN 0.578 nan 8.150 nan 0.000 0.407 261 N N 0.577 118.730 118.700 -0.912 0.000 2.352 261 N HA 0.653 5.397 4.740 0.007 0.000 0.291 261 N C -1.901 173.078 175.510 -0.884 0.000 1.040 261 N CA 0.071 52.720 53.050 -0.669 0.000 0.864 261 N CB 1.622 39.831 38.487 -0.464 0.000 1.440 261 N HN 0.465 nan 8.380 nan 0.000 0.483 262 F N 0.088 119.761 119.950 -0.461 0.000 2.532 262 F HA 0.663 5.194 4.527 0.007 0.000 0.321 262 F C 1.086 176.580 175.800 -0.510 0.000 1.089 262 F CA -0.600 57.162 58.000 -0.395 0.000 0.926 262 F CB 2.111 40.980 39.000 -0.220 0.000 1.168 262 F HN 0.362 nan 8.300 nan 0.000 0.459 263 G N 1.049 109.812 108.800 -0.061 0.000 3.013 263 G HA2 0.356 4.321 3.960 0.007 0.000 0.278 263 G HA3 0.356 4.321 3.960 0.007 0.000 0.278 263 G C 0.284 175.282 174.900 0.164 0.000 1.353 263 G CA -0.776 44.319 45.100 -0.008 0.000 1.043 263 G HN 0.650 nan 8.290 nan 0.000 0.523 264 R N -0.925 119.746 120.500 0.285 0.000 2.073 264 R HA -0.061 4.284 4.340 0.007 0.000 0.234 264 R C 0.872 177.217 176.300 0.075 0.000 1.134 264 R CA 1.969 58.203 56.100 0.223 0.000 0.952 264 R CB -0.026 30.395 30.300 0.200 0.000 0.850 264 R HN 0.480 nan 8.270 nan 0.000 0.433 265 D N -1.621 118.722 120.400 -0.095 0.000 2.379 265 D HA 0.069 4.713 4.640 0.007 0.000 0.208 265 D C -0.544 175.399 176.300 -0.595 0.000 1.065 265 D CA 0.445 54.192 54.000 -0.421 0.000 0.848 265 D CB 0.514 40.859 40.800 -0.759 0.000 0.949 265 D HN 0.149 nan 8.370 nan 0.000 0.509 266 Y N 0.003 120.353 120.300 0.084 0.000 2.545 266 Y HA 0.616 5.170 4.550 0.007 0.000 0.348 266 Y C -0.259 175.612 175.900 -0.050 0.000 1.002 266 Y CA -1.348 56.766 58.100 0.024 0.000 1.039 266 Y CB 2.149 40.596 38.460 -0.022 0.000 1.271 266 Y HN -0.237 nan 8.280 nan 0.000 0.467 267 A N 1.402 124.235 122.820 0.022 0.000 2.455 267 A HA 0.838 5.162 4.320 0.007 0.000 0.300 267 A C -1.957 175.394 177.584 -0.388 0.000 1.040 267 A CA -0.691 51.113 52.037 -0.387 0.000 0.697 267 A CB 1.339 20.015 19.000 -0.541 0.000 1.265 267 A HN 0.478 nan 8.150 nan 0.000 0.407 268 V N 2.471 121.982 119.914 -0.672 0.000 2.525 268 V HA 0.508 4.632 4.120 0.007 0.000 0.299 268 V C -1.226 174.483 176.094 -0.641 0.000 1.034 268 V CA -0.288 61.761 62.300 -0.419 0.000 0.863 268 V CB 1.280 32.941 31.823 -0.269 0.000 0.999 268 V HN 0.750 nan 8.190 nan 0.000 0.423 269 F N 3.400 123.228 119.950 -0.203 0.000 2.422 269 F HA 0.766 5.298 4.527 0.008 0.000 0.333 269 F C 0.365 176.089 175.800 -0.128 0.000 1.095 269 F CA -0.285 57.609 58.000 -0.175 0.000 1.038 269 F CB 1.741 40.670 39.000 -0.119 0.000 1.156 269 F HN 0.678 nan 8.300 nan 0.000 0.483 270 E N 2.300 122.516 120.200 0.026 0.000 2.401 270 E HA 0.360 4.714 4.350 0.007 0.000 0.283 270 E C -3.295 173.296 176.600 -0.014 0.000 1.053 270 E CA -2.372 54.016 56.400 -0.020 0.000 0.842 270 E CB 1.744 31.403 29.700 -0.068 0.000 1.222 270 E HN 0.093 nan 8.360 nan 0.000 0.429 271 P HA 0.036 nan 4.420 nan 0.000 0.262 271 P C 0.745 178.052 177.300 0.011 0.000 1.182 271 P CA 0.720 63.848 63.100 0.047 0.000 0.761 271 P CB 0.691 32.489 31.700 0.164 0.000 0.795 272 G N 1.797 110.578 108.800 -0.033 0.000 2.598 272 G HA2 -0.135 3.830 3.960 0.007 0.000 0.215 272 G HA3 -0.135 3.830 3.960 0.007 0.000 0.215 272 G C 1.189 176.087 174.900 -0.005 0.000 1.131 272 G CA 0.338 45.393 45.100 -0.075 0.000 0.785 272 G HN 0.461 nan 8.290 nan 0.000 0.539 273 S N -0.734 114.991 115.700 0.043 0.000 2.559 273 S HA 0.232 4.706 4.470 0.007 0.000 0.226 273 S C 1.159 175.806 174.600 0.078 0.000 1.000 273 S CA -0.405 57.846 58.200 0.086 0.000 0.948 273 S CB 0.343 63.606 63.200 0.105 0.000 0.870 273 S HN 0.303 nan 8.310 nan 0.000 0.497 274 R N 1.076 121.624 120.500 0.079 0.000 3.875 274 R HA -0.169 4.175 4.340 0.007 0.000 0.321 274 R C -0.235 176.129 176.300 0.106 0.000 1.196 274 R CA 0.761 56.891 56.100 0.051 0.000 0.868 274 R CB -3.106 27.202 30.300 0.013 0.000 1.333 274 R HN 0.604 nan 8.270 nan 0.000 0.522 275 H N -2.627 116.438 119.070 -0.009 0.000 2.776 275 H HA -0.201 4.359 4.556 0.007 0.000 0.300 275 H C 0.758 176.137 175.328 0.086 0.000 1.161 275 H CA 0.671 56.752 56.048 0.055 0.000 1.147 275 H CB -1.763 28.082 29.762 0.137 0.000 1.366 275 H HN 0.351 nan 8.280 nan 0.000 0.397 282 G N 1.269 110.039 108.800 -0.050 0.000 2.816 282 G HA2 0.539 4.503 3.960 0.007 0.000 0.288 282 G HA3 0.539 4.503 3.960 0.007 0.000 0.288 282 G C -0.985 173.890 174.900 -0.042 0.000 1.334 282 G CA -0.383 44.694 45.100 -0.038 0.000 0.978 282 G HN 0.212 nan 8.290 nan 0.000 0.493 283 Q N 0.685 120.465 119.800 -0.033 0.000 2.288 283 Q HA 0.169 4.513 4.340 0.007 0.000 0.254 283 Q C 0.692 176.676 176.000 -0.026 0.000 0.932 283 Q CA -0.160 55.623 55.803 -0.033 0.000 0.902 283 Q CB 0.878 29.600 28.738 -0.026 0.000 1.203 283 Q HN 0.829 nan 8.270 nan 0.000 0.415 284 N N 0.777 119.460 118.700 -0.028 0.000 2.727 284 N HA -0.230 4.515 4.740 0.007 0.000 0.249 284 N C 0.257 175.762 175.510 -0.009 0.000 1.048 284 N CA 0.538 53.578 53.050 -0.015 0.000 0.714 284 N CB -0.350 38.133 38.487 -0.006 0.000 0.959 284 N HN 0.455 nan 8.380 nan 0.000 0.544 285 V N -3.651 116.251 119.914 -0.020 0.000 3.612 285 V HA 0.555 4.679 4.120 0.007 0.000 0.268 285 V C 1.007 177.086 176.094 -0.025 0.000 1.365 285 V CA 0.620 62.908 62.300 -0.021 0.000 1.044 285 V CB 0.432 32.239 31.823 -0.026 0.000 0.820 285 V HN 0.387 nan 8.190 nan 0.000 0.444 286 A N 2.075 124.885 122.820 -0.018 0.000 2.445 286 A HA 0.374 4.699 4.320 0.007 0.000 0.242 286 A C 0.327 177.919 177.584 0.013 0.000 1.075 286 A CA 0.137 52.178 52.037 0.006 0.000 0.777 286 A CB -0.162 18.846 19.000 0.012 0.000 1.013 286 A HN 0.471 nan 8.150 nan 0.000 0.493 287 N N 1.784 120.496 118.700 0.020 0.000 2.420 287 N HA 0.265 5.009 4.740 0.007 0.000 0.262 287 N C -1.997 173.573 175.510 0.101 0.000 1.144 287 N CA -1.943 51.094 53.050 -0.021 0.000 0.952 287 N CB 1.088 39.520 38.487 -0.091 0.000 1.081 287 N HN 0.253 nan 8.380 nan 0.000 0.480 288 P HA 0.105 nan 4.420 nan 0.000 0.255 288 P C 0.850 178.253 177.300 0.172 0.000 1.248 288 P CA 0.317 63.508 63.100 0.152 0.000 0.807 288 P CB 0.331 32.135 31.700 0.172 0.000 1.150 289 T N 0.303 114.972 114.554 0.192 0.000 2.665 289 T HA -0.202 4.152 4.350 0.007 0.000 0.268 289 T C 1.936 176.699 174.700 0.106 0.000 1.035 289 T CA 2.021 64.226 62.100 0.175 0.000 1.151 289 T CB -0.826 68.126 68.868 0.140 0.000 0.862 289 T HN 0.108 nan 8.240 nan 0.000 0.438 290 A N 1.172 124.055 122.820 0.106 0.000 1.908 290 A HA -0.110 4.214 4.320 0.007 0.000 0.218 290 A C 2.257 179.892 177.584 0.085 0.000 1.181 290 A CA 2.033 54.127 52.037 0.095 0.000 0.627 290 A CB -0.683 18.396 19.000 0.132 0.000 0.818 290 A HN 0.417 nan 8.150 nan 0.000 0.445 291 M N -0.078 119.574 119.600 0.087 0.000 2.175 291 M HA -0.002 4.482 4.480 0.007 0.000 0.264 291 M C 1.755 178.053 176.300 -0.004 0.000 1.063 291 M CA 1.464 56.772 55.300 0.013 0.000 1.119 291 M CB -0.582 31.994 32.600 -0.040 0.000 1.377 291 M HN 0.422 nan 8.290 nan 0.000 0.415 292 I N -1.036 119.548 120.570 0.023 0.000 2.233 292 I HA -0.280 3.894 4.170 0.007 0.000 0.243 292 I C 2.082 178.223 176.117 0.040 0.000 1.093 292 I CA 0.991 62.305 61.300 0.023 0.000 1.380 292 I CB -0.528 37.496 38.000 0.039 0.000 1.067 292 I HN 0.247 nan 8.210 nan 0.000 0.413 293 L N 0.030 121.276 121.223 0.038 0.000 2.083 293 L HA -0.190 4.154 4.340 0.007 0.000 0.209 293 L C 2.683 179.587 176.870 0.056 0.000 1.083 293 L CA 1.195 56.059 54.840 0.040 0.000 0.752 293 L CB -0.605 41.477 42.059 0.039 0.000 0.899 293 L HN 0.205 nan 8.230 nan 0.000 0.433 294 S N -0.849 114.886 115.700 0.059 0.000 2.382 294 S HA -0.195 4.279 4.470 0.007 0.000 0.228 294 S C 2.211 176.834 174.600 0.038 0.000 1.027 294 S CA 1.501 59.757 58.200 0.093 0.000 0.991 294 S CB -0.172 63.086 63.200 0.096 0.000 0.823 294 S HN 0.344 nan 8.310 nan 0.000 0.469 295 S N 1.048 116.756 115.700 0.013 0.000 2.387 295 S HA -0.171 4.303 4.470 0.007 0.000 0.230 295 S C 2.254 176.890 174.600 0.059 0.000 1.035 295 S CA 2.020 60.228 58.200 0.014 0.000 1.014 295 S CB -0.609 62.599 63.200 0.012 0.000 0.836 295 S HN 0.841 nan 8.310 nan 0.000 0.466 296 T N -0.164 114.428 114.554 0.062 0.000 2.942 296 T HA 0.130 4.484 4.350 0.007 0.000 0.265 296 T C 1.846 176.543 174.700 -0.006 0.000 1.062 296 T CA 0.754 62.887 62.100 0.055 0.000 1.139 296 T CB -0.521 68.389 68.868 0.071 0.000 0.883 296 T HN 0.362 nan 8.240 nan 0.000 0.468 297 L N 0.182 121.397 121.223 -0.013 0.000 2.042 297 L HA -0.051 4.293 4.340 0.007 0.000 0.210 297 L C 2.988 179.647 176.870 -0.351 0.000 1.076 297 L CA 2.018 56.866 54.840 0.013 0.000 0.749 297 L CB -0.608 41.601 42.059 0.251 0.000 0.893 297 L HN 0.344 nan 8.230 nan 0.000 0.432 298 M N -0.240 118.804 119.600 -0.928 0.000 2.117 298 M HA -0.233 4.252 4.480 0.007 0.000 0.262 298 M C 2.262 178.315 176.300 -0.412 0.000 1.065 298 M CA 1.787 56.320 55.300 -1.278 0.000 1.114 298 M CB -0.005 31.976 32.600 -1.031 0.000 1.361 298 M HN 0.201 nan 8.290 nan 0.000 0.408 299 L N 0.276 121.380 121.223 -0.199 0.000 2.017 299 L HA -0.270 4.075 4.340 0.007 0.000 0.208 299 L C 2.206 179.037 176.870 -0.065 0.000 1.073 299 L CA 1.158 55.928 54.840 -0.116 0.000 0.745 299 L CB -1.162 40.866 42.059 -0.051 0.000 0.894 299 L HN 0.344 nan 8.230 nan 0.000 0.432 300 N N -0.671 118.029 118.700 0.001 0.000 2.037 300 N HA -0.279 4.465 4.740 0.007 0.000 0.196 300 N C 1.845 177.411 175.510 0.092 0.000 1.034 300 N CA 1.500 54.592 53.050 0.070 0.000 0.861 300 N CB -0.677 37.899 38.487 0.148 0.000 1.039 300 N HN 0.400 nan 8.380 nan 0.000 0.427 301 H N 0.537 119.633 119.070 0.042 0.000 2.387 301 H HA -0.005 4.556 4.556 0.007 0.000 0.299 301 H C 1.833 177.163 175.328 0.003 0.000 1.099 301 H CA 1.009 57.127 56.048 0.116 0.000 1.315 301 H CB -0.048 29.890 29.762 0.294 0.000 1.380 301 H HN 0.162 nan 8.280 nan 0.000 0.513 302 L N -0.570 120.605 121.223 -0.081 0.000 2.552 302 L HA -0.014 4.330 4.340 0.007 0.000 0.227 302 L C 1.843 178.592 176.870 -0.202 0.000 1.146 302 L CA 0.741 55.392 54.840 -0.314 0.000 0.858 302 L CB 0.090 41.729 42.059 -0.700 0.000 0.969 302 L HN 0.573 nan 8.230 nan 0.000 0.451 303 G N -0.812 107.935 108.800 -0.089 0.000 2.175 303 G HA2 -0.281 3.683 3.960 0.007 0.000 0.244 303 G HA3 -0.281 3.683 3.960 0.007 0.000 0.244 303 G C 0.707 175.622 174.900 0.024 0.000 0.982 303 G CA 0.412 45.504 45.100 -0.014 0.000 0.641 303 G HN 0.233 nan 8.290 nan 0.000 0.527 304 L N 0.019 121.242 121.223 0.001 0.000 1.861 304 L HA 0.099 4.443 4.340 0.007 0.000 0.236 304 L C 2.193 179.111 176.870 0.081 0.000 1.072 304 L CA 2.172 57.063 54.840 0.086 0.000 1.324 304 L CB -0.564 41.526 42.059 0.053 0.000 1.126 304 L HN 0.874 nan 8.230 nan 0.000 0.635 305 N N -1.931 116.821 118.700 0.087 0.000 2.967 305 N HA -0.248 4.496 4.740 0.007 0.000 0.212 305 N C 0.679 176.209 175.510 0.033 0.000 0.884 305 N CA 1.503 54.587 53.050 0.056 0.000 1.030 305 N CB -1.370 37.143 38.487 0.043 0.000 1.018 305 N HN 0.559 nan 8.380 nan 0.000 0.596 306 E N -0.241 119.960 120.200 0.002 0.000 2.028 306 E HA 0.022 4.376 4.350 0.007 0.000 0.191 306 E C 1.420 177.959 176.600 -0.103 0.000 0.988 306 E CA 1.970 58.317 56.400 -0.088 0.000 0.799 306 E CB -0.571 29.015 29.700 -0.190 0.000 0.755 306 E HN 0.645 nan 8.360 nan 0.000 0.447 307 Y N 0.767 121.025 120.300 -0.071 0.000 2.241 307 Y HA -0.223 4.332 4.550 0.007 0.000 0.286 307 Y C 2.356 178.202 175.900 -0.089 0.000 1.166 307 Y CA 1.011 59.046 58.100 -0.108 0.000 1.203 307 Y CB -0.389 37.959 38.460 -0.185 0.000 0.977 307 Y HN 0.093 nan 8.280 nan 0.000 0.529 308 A N -0.578 122.298 122.820 0.093 0.000 1.929 308 A HA -0.144 4.180 4.320 0.007 0.000 0.216 308 A C 2.239 179.856 177.584 0.055 0.000 1.176 308 A CA 1.957 54.031 52.037 0.063 0.000 0.628 308 A CB -1.056 17.978 19.000 0.057 0.000 0.816 308 A HN 0.393 nan 8.150 nan 0.000 0.444 309 T N -0.148 114.430 114.554 0.041 0.000 2.777 309 T HA -0.126 4.228 4.350 0.007 0.000 0.266 309 T C 2.061 176.782 174.700 0.034 0.000 1.040 309 T CA 1.554 63.678 62.100 0.040 0.000 1.141 309 T CB -0.208 68.672 68.868 0.021 0.000 0.868 309 T HN 0.508 nan 8.240 nan 0.000 0.444 310 R N 0.454 120.961 120.500 0.011 0.000 2.062 310 R HA 0.093 4.437 4.340 0.007 0.000 0.231 310 R C 2.490 178.799 176.300 0.015 0.000 1.136 310 R CA 1.226 57.328 56.100 0.003 0.000 0.948 310 R CB -0.495 29.791 30.300 -0.023 0.000 0.845 310 R HN 0.358 nan 8.270 nan 0.000 0.430 311 I N 0.150 120.736 120.570 0.027 0.000 2.286 311 I HA -0.290 3.885 4.170 0.007 0.000 0.248 311 I C 2.572 178.686 176.117 -0.006 0.000 1.115 311 I CA 1.131 62.445 61.300 0.024 0.000 1.392 311 I CB -0.288 37.751 38.000 0.064 0.000 1.065 311 I HN 0.190 nan 8.210 nan 0.000 0.418 312 S N 0.597 116.304 115.700 0.012 0.000 2.368 312 S HA -0.230 4.244 4.470 0.007 0.000 0.224 312 S C 2.132 176.743 174.600 0.018 0.000 1.029 312 S CA 1.537 59.727 58.200 -0.016 0.000 0.988 312 S CB -0.120 63.133 63.200 0.088 0.000 0.838 312 S HN 0.323 nan 8.310 nan 0.000 0.462 313 K N 0.523 120.974 120.400 0.086 0.000 2.057 313 K HA -0.024 4.300 4.320 0.007 0.000 0.207 313 K C 2.213 178.849 176.600 0.061 0.000 1.049 313 K CA 1.140 57.496 56.287 0.115 0.000 0.931 313 K CB -0.505 32.039 32.500 0.073 0.000 0.714 313 K HN 0.380 nan 8.250 nan 0.000 0.440 314 A N 0.896 123.718 122.820 0.004 0.000 1.883 314 A HA -0.167 4.157 4.320 0.007 0.000 0.217 314 A C 2.242 179.786 177.584 -0.066 0.000 1.186 314 A CA 2.086 54.104 52.037 -0.032 0.000 0.624 314 A CB -0.963 18.005 19.000 -0.052 0.000 0.822 314 A HN 0.347 nan 8.150 nan 0.000 0.444 315 V N -2.319 117.526 119.914 -0.114 0.000 2.591 315 V HA -0.146 3.979 4.120 0.007 0.000 0.249 315 V C 2.133 178.204 176.094 -0.038 0.000 1.053 315 V CA 2.215 64.434 62.300 -0.134 0.000 1.068 315 V CB -1.138 30.594 31.823 -0.152 0.000 0.689 315 V HN 0.635 nan 8.190 nan 0.000 0.462 316 H N 0.567 119.677 119.070 0.067 0.000 2.357 316 H HA -0.051 4.509 4.556 0.007 0.000 0.301 316 H C 2.311 177.683 175.328 0.073 0.000 1.082 316 H CA 2.179 58.274 56.048 0.077 0.000 1.342 316 H CB -0.088 29.710 29.762 0.061 0.000 1.389 316 H HN 0.654 nan 8.280 nan 0.000 0.511 317 E N 0.216 120.515 120.200 0.165 0.000 2.047 317 E HA -0.127 4.227 4.350 0.007 0.000 0.191 317 E C 1.901 178.562 176.600 0.101 0.000 0.987 317 E CA 1.525 57.990 56.400 0.109 0.000 0.799 317 E CB 0.235 29.976 29.700 0.068 0.000 0.752 317 E HN 0.289 nan 8.360 nan 0.000 0.449 318 T N 1.316 115.917 114.554 0.079 0.000 2.720 318 T HA -0.195 4.159 4.350 0.007 0.000 0.268 318 T C 1.926 176.760 174.700 0.224 0.000 1.037 318 T CA 1.614 63.776 62.100 0.105 0.000 1.144 318 T CB -0.306 68.544 68.868 -0.029 0.000 0.864 318 T HN 0.390 nan 8.240 nan 0.000 0.444 319 I N 0.455 121.178 120.570 0.254 0.000 2.876 319 I HA 0.327 4.501 4.170 0.007 0.000 0.264 319 I C 2.389 178.602 176.117 0.161 0.000 1.204 319 I CA 0.747 62.197 61.300 0.248 0.000 1.485 319 I CB -0.592 37.554 38.000 0.244 0.000 1.103 319 I HN 0.077 nan 8.210 nan 0.000 0.446 320 A N 0.876 123.785 122.820 0.148 0.000 1.902 320 A HA -0.114 4.210 4.320 0.007 0.000 0.217 320 A C 1.270 178.909 177.584 0.091 0.000 1.181 320 A CA 1.217 53.319 52.037 0.109 0.000 0.623 320 A CB -0.950 18.110 19.000 0.100 0.000 0.818 320 A HN 0.675 nan 8.150 nan 0.000 0.443 321 E N -0.063 120.197 120.200 0.100 0.000 2.105 321 E HA 0.389 4.743 4.350 0.007 0.000 0.285 321 E C 0.876 177.536 176.600 0.100 0.000 1.055 321 E CA 0.001 56.456 56.400 0.090 0.000 0.843 321 E CB 0.837 30.594 29.700 0.095 0.000 1.067 321 E HN 0.331 nan 8.360 nan 0.000 0.398 322 G N 3.936 112.779 108.800 0.070 0.000 2.615 322 G HA2 -0.194 3.771 3.960 0.007 0.000 0.213 322 G HA3 -0.194 3.771 3.960 0.007 0.000 0.213 322 G C 0.304 175.234 174.900 0.051 0.000 1.135 322 G CA 0.287 45.421 45.100 0.057 0.000 0.772 322 G HN 0.172 nan 8.290 nan 0.000 0.542 323 K N 0.096 120.539 120.400 0.072 0.000 2.172 323 K HA 0.388 4.713 4.320 0.007 0.000 0.276 323 K C 0.348 177.028 176.600 0.132 0.000 1.013 323 K CA -0.962 55.333 56.287 0.013 0.000 0.913 323 K CB 0.862 33.370 32.500 0.014 0.000 1.055 323 K HN 0.404 nan 8.250 nan 0.000 0.461 324 H N -1.718 117.407 119.070 0.093 0.000 3.642 324 H HA -0.156 4.404 4.556 0.007 0.000 0.185 324 H C -0.154 175.302 175.328 0.213 0.000 0.992 324 H CA 1.347 57.481 56.048 0.144 0.000 1.216 324 H CB -1.391 28.464 29.762 0.155 0.000 1.055 324 H HN 0.603 nan 8.280 nan 0.000 0.351 325 T N 0.643 115.318 114.554 0.201 0.000 2.932 325 T HA 0.153 4.508 4.350 0.007 0.000 0.312 325 T C 0.899 175.536 174.700 -0.106 0.000 1.071 325 T CA 0.902 63.013 62.100 0.018 0.000 1.128 325 T CB 1.044 69.917 68.868 0.009 0.000 0.984 325 T HN 0.293 nan 8.240 nan 0.000 0.549 326 T N 1.073 115.435 114.554 -0.320 0.000 2.828 326 T HA 0.190 4.544 4.350 0.007 0.000 0.290 326 T C 1.734 176.352 174.700 -0.137 0.000 1.019 326 T CA -0.639 61.324 62.100 -0.228 0.000 1.031 326 T CB 0.438 69.105 68.868 -0.335 0.000 1.001 326 T HN 0.695 nan 8.240 nan 0.000 0.531 327 R N 1.491 121.937 120.500 -0.089 0.000 2.189 327 R HA -0.054 4.290 4.340 0.007 0.000 0.223 327 R C 1.193 177.457 176.300 -0.060 0.000 1.092 327 R CA 1.945 58.009 56.100 -0.061 0.000 0.989 327 R CB -0.409 29.866 30.300 -0.041 0.000 0.876 327 R HN 0.742 nan 8.270 nan 0.000 0.457 328 D N 1.958 122.314 120.400 -0.074 0.000 2.317 328 D HA -0.097 4.548 4.640 0.007 0.000 0.211 328 D C 1.637 177.902 176.300 -0.059 0.000 0.966 328 D CA 0.681 54.644 54.000 -0.061 0.000 0.876 328 D CB -0.061 40.700 40.800 -0.065 0.000 0.927 328 D HN 0.641 nan 8.370 nan 0.000 0.519 329 I N -3.737 116.788 120.570 -0.075 0.000 3.856 329 I HA 0.550 4.724 4.170 0.007 0.000 0.333 329 I C 1.050 177.143 176.117 -0.040 0.000 1.525 329 I CA -0.274 60.993 61.300 -0.055 0.000 1.173 329 I CB 0.545 38.507 38.000 -0.063 0.000 1.175 329 I HN 0.012 nan 8.210 nan 0.000 0.424 330 G N 0.760 109.537 108.800 -0.038 0.000 2.175 330 G HA2 -0.215 3.749 3.960 0.007 0.000 0.244 330 G HA3 -0.215 3.749 3.960 0.007 0.000 0.244 330 G C 0.537 175.421 174.900 -0.027 0.000 0.982 330 G CA -0.191 44.893 45.100 -0.026 0.000 0.641 330 G HN 0.811 nan 8.290 nan 0.000 0.527 331 G N -0.606 108.170 108.800 -0.039 0.000 2.509 331 G HA2 0.653 4.617 3.960 0.007 0.000 0.269 331 G HA3 0.653 4.617 3.960 0.007 0.000 0.269 331 G C 0.943 175.823 174.900 -0.034 0.000 1.416 331 G CA 0.914 45.994 45.100 -0.034 0.000 1.052 331 G HN 1.414 nan 8.290 nan 0.000 0.542 332 S N -1.983 113.700 115.700 -0.028 0.000 2.800 332 S HA 0.252 4.726 4.470 0.007 0.000 0.266 332 S C 0.430 175.024 174.600 -0.010 0.000 1.029 332 S CA -0.108 58.079 58.200 -0.022 0.000 1.302 332 S CB 0.146 63.333 63.200 -0.022 0.000 1.212 332 S HN 0.464 nan 8.310 nan 0.000 0.683 333 S N 3.138 118.840 115.700 0.004 0.000 2.603 333 S HA 0.614 5.088 4.470 0.007 0.000 0.268 333 S C 0.573 175.197 174.600 0.041 0.000 1.317 333 S CA -0.307 57.920 58.200 0.045 0.000 1.012 333 S CB 1.130 64.399 63.200 0.115 0.000 0.926 333 S HN 0.696 nan 8.310 nan 0.000 0.539 334 S N 0.228 115.965 115.700 0.061 0.000 2.645 334 S HA 0.189 4.663 4.470 0.007 0.000 0.266 334 S C 1.544 176.195 174.600 0.086 0.000 1.258 334 S CA 0.021 58.251 58.200 0.050 0.000 0.990 334 S CB 0.628 63.854 63.200 0.043 0.000 0.967 334 S HN 0.856 nan 8.310 nan 0.000 0.556 335 T N -0.587 114.008 114.554 0.067 0.000 2.788 335 T HA -0.124 4.230 4.350 0.007 0.000 0.268 335 T C 1.728 176.513 174.700 0.141 0.000 1.044 335 T CA 2.048 64.216 62.100 0.113 0.000 1.139 335 T CB -1.393 67.515 68.868 0.067 0.000 0.867 335 T HN 0.650 nan 8.240 nan 0.000 0.454 336 T N 1.663 116.267 114.554 0.083 0.000 2.720 336 T HA -0.109 4.245 4.350 0.007 0.000 0.268 336 T C 1.676 176.423 174.700 0.079 0.000 1.037 336 T CA 1.702 63.840 62.100 0.062 0.000 1.144 336 T CB -0.670 68.220 68.868 0.037 0.000 0.864 336 T HN 0.500 nan 8.240 nan 0.000 0.444 337 D N 0.306 120.776 120.400 0.115 0.000 2.117 337 D HA -0.058 4.586 4.640 0.007 0.000 0.197 337 D C 1.730 178.128 176.300 0.164 0.000 0.987 337 D CA 0.774 54.862 54.000 0.147 0.000 0.829 337 D CB -0.464 40.461 40.800 0.208 0.000 0.961 337 D HN 0.315 nan 8.370 nan 0.000 0.460 338 F N 1.862 121.841 119.950 0.048 0.000 2.102 338 F HA -0.208 4.323 4.527 0.007 0.000 0.298 338 F C 2.366 178.165 175.800 -0.003 0.000 1.105 338 F CA 1.443 59.465 58.000 0.036 0.000 1.239 338 F CB -0.716 38.307 39.000 0.038 0.000 0.991 338 F HN -0.124 nan 8.300 nan 0.000 0.474 339 T N 0.860 115.399 114.554 -0.025 0.000 2.684 339 T HA -0.215 4.140 4.350 0.007 0.000 0.267 339 T C 1.743 176.361 174.700 -0.137 0.000 1.036 339 T CA 1.678 63.705 62.100 -0.121 0.000 1.148 339 T CB -0.441 68.414 68.868 -0.022 0.000 0.863 339 T HN 0.241 nan 8.240 nan 0.000 0.436 340 N N 0.862 119.512 118.700 -0.084 0.000 2.166 340 N HA -0.079 4.665 4.740 0.007 0.000 0.186 340 N C 1.918 177.335 175.510 -0.156 0.000 1.019 340 N CA 0.707 53.703 53.050 -0.090 0.000 0.856 340 N CB -0.334 38.123 38.487 -0.051 0.000 0.993 340 N HN 0.311 nan 8.380 nan 0.000 0.426 341 E N 1.094 121.153 120.200 -0.235 0.000 2.077 341 E HA -0.070 4.284 4.350 0.007 0.000 0.193 341 E C 2.115 178.569 176.600 -0.242 0.000 0.989 341 E CA 0.504 56.712 56.400 -0.319 0.000 0.800 341 E CB -0.164 29.289 29.700 -0.411 0.000 0.746 341 E HN 0.384 nan 8.360 nan 0.000 0.452 342 I N 0.540 120.938 120.570 -0.288 0.000 2.202 342 I HA -0.272 3.902 4.170 0.007 0.000 0.242 342 I C 2.445 178.478 176.117 -0.141 0.000 1.091 342 I CA 0.826 61.977 61.300 -0.248 0.000 1.368 342 I CB -0.240 37.555 38.000 -0.340 0.000 1.058 342 I HN 0.061 nan 8.210 nan 0.000 0.410 343 I N 0.843 121.343 120.570 -0.116 0.000 2.264 343 I HA -0.335 3.839 4.170 0.007 0.000 0.248 343 I C 2.275 178.358 176.117 -0.057 0.000 1.111 343 I CA 1.593 62.856 61.300 -0.062 0.000 1.382 343 I CB -0.607 37.367 38.000 -0.043 0.000 1.060 343 I HN 0.363 nan 8.210 nan 0.000 0.418 344 N N 1.467 120.118 118.700 -0.081 0.000 2.084 344 N HA -0.192 4.552 4.740 0.007 0.000 0.190 344 N C 1.685 177.162 175.510 -0.055 0.000 1.030 344 N CA 1.478 54.486 53.050 -0.069 0.000 0.849 344 N CB -0.010 38.420 38.487 -0.095 0.000 1.012 344 N HN 0.238 nan 8.380 nan 0.000 0.423 345 K N -0.435 119.926 120.400 -0.065 0.000 2.362 345 K HA -0.051 4.273 4.320 0.007 0.000 0.200 345 K C 1.274 177.855 176.600 -0.032 0.000 1.046 345 K CA 0.356 56.617 56.287 -0.043 0.000 0.952 345 K CB 0.059 32.533 32.500 -0.043 0.000 0.753 345 K HN 0.170 nan 8.250 nan 0.000 0.466 346 L N 1.535 122.738 121.223 -0.035 0.000 2.072 346 L HA -0.109 4.235 4.340 0.007 0.000 0.205 346 L C 2.511 179.372 176.870 -0.015 0.000 1.079 346 L CA 1.771 56.599 54.840 -0.021 0.000 0.752 346 L CB -1.037 41.014 42.059 -0.015 0.000 0.906 346 L HN 0.189 nan 8.230 nan 0.000 0.436 347 S N -1.790 113.901 115.700 -0.015 0.000 2.382 347 S HA -0.186 4.289 4.470 0.007 0.000 0.228 347 S C 1.885 176.478 174.600 -0.012 0.000 1.027 347 S CA 1.477 59.671 58.200 -0.011 0.000 0.991 347 S CB -1.172 62.022 63.200 -0.010 0.000 0.823 347 S HN 0.574 nan 8.310 nan 0.000 0.469 348 T N -0.747 113.799 114.554 -0.014 0.000 3.148 348 T HA 0.286 4.640 4.350 0.007 0.000 0.253 348 T C 0.741 175.434 174.700 -0.011 0.000 1.134 348 T CA -0.115 61.979 62.100 -0.011 0.000 1.051 348 T CB -0.531 68.331 68.868 -0.010 0.000 0.959 348 T HN 0.291 nan 8.240 nan 0.000 0.525 349 M N 0.000 119.591 119.600 -0.014 0.000 2.572 349 M HA 0.000 4.484 4.480 0.007 0.000 0.227 349 M CA 0.000 55.291 55.300 -0.015 0.000 0.988 349 M CB 0.000 32.590 32.600 -0.017 0.000 1.302 349 M HN 0.000 nan 8.290 nan 0.000 0.411