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 1xgq_1_B DATA FIRST_RESID 1 DATA SEQUENCE EVQLQESGPS LVKPSQTLSL TcSVTGDSVT SDVWSWIRKF PGNKLEYMGY DATA SEQUENCE ISYSGSTYYH PSLKSRISIT RDTSKNQYYL QLNSVTTEDT ATYYcASWGG DATA SEQUENCE DVWGAGTTVT VSSAKTTAPS VYPLAPVCGD TTGSSVTLGc LVKGYFPEPV DATA SEQUENCE TLTWNSGSLS SGVHTFPAVL QSDLYTLSSS VTVTSSTWPS QSITcNVAHP DATA SEQUENCE ASSTKVDKKI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.635 176.600 0.059 0.000 1.382 1 E CA 0.000 56.428 56.400 0.046 0.000 0.976 1 E CB 0.000 29.724 29.700 0.041 0.000 0.812 2 V N 3.893 123.854 119.914 0.079 0.000 2.530 2 V HA 0.395 4.515 4.120 0.000 0.000 0.282 2 V C -0.839 175.315 176.094 0.100 0.000 1.048 2 V CA 0.586 62.950 62.300 0.107 0.000 0.997 2 V CB 1.195 33.116 31.823 0.163 0.000 0.987 2 V HN 0.675 nan 8.190 nan 0.000 0.477 3 Q N 5.081 124.928 119.800 0.078 0.000 2.359 3 Q HA 0.570 4.910 4.340 0.000 0.000 0.274 3 Q C -1.817 174.199 176.000 0.028 0.000 1.074 3 Q CA -0.829 55.012 55.803 0.063 0.000 0.810 3 Q CB 2.499 31.264 28.738 0.044 0.000 1.342 3 Q HN 0.612 nan 8.270 nan 0.000 0.427 4 L N 1.765 123.008 121.223 0.034 0.000 2.333 4 L HA 0.559 4.899 4.340 0.000 0.000 0.269 4 L C -0.932 175.930 176.870 -0.013 0.000 1.010 4 L CA -0.416 54.409 54.840 -0.024 0.000 0.818 4 L CB 1.887 43.939 42.059 -0.011 0.000 1.306 4 L HN 0.550 nan 8.230 nan 0.000 0.430 5 Q N 1.102 120.866 119.800 -0.060 0.000 2.280 5 Q HA 0.472 4.812 4.340 0.000 0.000 0.259 5 Q C -1.562 174.414 176.000 -0.041 0.000 0.964 5 Q CA -0.477 55.312 55.803 -0.024 0.000 0.844 5 Q CB 1.587 30.315 28.738 -0.016 0.000 1.334 5 Q HN 0.537 nan 8.270 nan 0.000 0.423 6 E N 1.006 121.213 120.200 0.011 0.000 2.319 6 E HA 0.767 5.117 4.350 0.000 0.000 0.268 6 E C -0.862 175.763 176.600 0.042 0.000 1.050 6 E CA -0.202 56.231 56.400 0.056 0.000 0.878 6 E CB 1.428 31.210 29.700 0.138 0.000 1.066 6 E HN 0.588 nan 8.360 nan 0.000 0.406 7 S N 0.071 115.799 115.700 0.048 0.000 2.537 7 S HA 0.881 5.351 4.470 0.000 0.000 0.271 7 S C -0.285 174.320 174.600 0.008 0.000 1.148 7 S CA -0.424 57.788 58.200 0.020 0.000 0.868 7 S CB 1.740 64.949 63.200 0.015 0.000 1.115 7 S HN 0.900 nan 8.310 nan 0.000 0.461 8 G N 0.824 109.613 108.800 -0.018 0.000 2.336 8 G HA2 0.489 4.449 3.960 0.000 0.000 0.300 8 G HA3 0.489 4.449 3.960 0.000 0.000 0.300 8 G C -3.547 171.318 174.900 -0.057 0.000 1.375 8 G CA -0.799 44.275 45.100 -0.044 0.000 0.885 8 G HN 0.735 nan 8.290 nan 0.000 0.599 9 P HA 0.198 nan 4.420 nan 0.000 0.261 9 P C 0.999 178.261 177.300 -0.064 0.000 1.183 9 P CA 0.476 63.542 63.100 -0.057 0.000 0.761 9 P CB 1.008 32.673 31.700 -0.058 0.000 0.785 10 S N 2.496 118.171 115.700 -0.043 0.000 2.558 10 S HA 0.094 4.564 4.470 0.000 0.000 0.217 10 S C 0.397 174.991 174.600 -0.011 0.000 0.975 10 S CA -0.020 58.159 58.200 -0.036 0.000 0.912 10 S CB -0.208 62.971 63.200 -0.036 0.000 0.776 10 S HN 0.331 nan 8.310 nan 0.000 0.526 11 L N 1.633 122.857 121.223 0.002 0.000 2.406 11 L HA 0.708 5.048 4.340 0.000 0.000 0.272 11 L C -1.403 175.489 176.870 0.037 0.000 0.980 11 L CA -0.705 54.166 54.840 0.052 0.000 0.831 11 L CB 2.093 44.209 42.059 0.095 0.000 1.253 11 L HN 0.022 nan 8.230 nan 0.000 0.406 12 V N 4.735 124.675 119.914 0.042 0.000 2.656 12 V HA 0.517 4.638 4.120 0.000 0.000 0.307 12 V C -0.202 175.913 176.094 0.035 0.000 1.051 12 V CA -0.938 61.371 62.300 0.015 0.000 0.893 12 V CB 2.031 33.840 31.823 -0.024 0.000 0.999 12 V HN 0.664 nan 8.190 nan 0.000 0.426 13 K N 4.263 124.674 120.400 0.019 0.000 2.144 13 K HA 0.430 4.750 4.320 0.000 0.000 0.270 13 K C -2.599 174.002 176.600 0.001 0.000 1.005 13 K CA -1.619 54.675 56.287 0.011 0.000 0.932 13 K CB 0.825 33.325 32.500 0.001 0.000 1.021 13 K HN 0.362 nan 8.250 nan 0.000 0.462 14 P HA -0.175 nan 4.420 nan 0.000 0.264 14 P C 0.249 177.543 177.300 -0.011 0.000 1.179 14 P CA 0.848 63.945 63.100 -0.006 0.000 0.763 14 P CB 0.549 32.241 31.700 -0.013 0.000 0.806 15 S N -0.596 115.099 115.700 -0.010 0.000 2.361 15 S HA -0.221 4.249 4.470 0.000 0.000 0.247 15 S C 0.627 175.216 174.600 -0.018 0.000 1.218 15 S CA 0.904 59.096 58.200 -0.013 0.000 1.502 15 S CB -1.755 61.437 63.200 -0.015 0.000 1.893 15 S HN 0.483 nan 8.310 nan 0.000 0.610 16 Q N 1.714 121.503 119.800 -0.019 0.000 2.272 16 Q HA 0.620 4.961 4.340 0.000 0.000 0.192 16 Q C 0.088 176.066 176.000 -0.036 0.000 1.059 16 Q CA 0.338 56.126 55.803 -0.026 0.000 1.084 16 Q CB 0.300 29.024 28.738 -0.024 0.000 1.139 16 Q HN 0.544 nan 8.270 nan 0.000 0.593 17 T N 1.214 115.739 114.554 -0.049 0.000 2.794 17 T HA 0.493 4.843 4.350 0.000 0.000 0.280 17 T C -0.319 174.325 174.700 -0.093 0.000 0.987 17 T CA -0.545 61.514 62.100 -0.069 0.000 0.993 17 T CB 0.543 69.368 68.868 -0.071 0.000 0.939 17 T HN 0.331 nan 8.240 nan 0.000 0.449 18 L N 2.967 124.115 121.223 -0.125 0.000 2.275 18 L HA 0.621 4.961 4.340 0.000 0.000 0.288 18 L C -0.484 176.248 176.870 -0.231 0.000 1.046 18 L CA -0.072 54.655 54.840 -0.188 0.000 0.805 18 L CB 0.766 42.681 42.059 -0.239 0.000 1.193 18 L HN 0.560 nan 8.230 nan 0.000 0.426 19 S N 6.040 121.605 115.700 -0.225 0.000 2.532 19 S HA 0.711 5.181 4.470 0.000 0.000 0.299 19 S C -0.758 173.701 174.600 -0.235 0.000 1.105 19 S CA -0.551 57.520 58.200 -0.214 0.000 1.018 19 S CB 1.687 64.803 63.200 -0.141 0.000 1.021 19 S HN 0.529 nan 8.310 nan 0.000 0.483 20 L N 1.873 122.928 121.223 -0.279 0.000 2.409 20 L HA 0.649 4.989 4.340 0.000 0.000 0.262 20 L C -0.522 176.352 176.870 0.007 0.000 0.992 20 L CA -0.614 54.092 54.840 -0.223 0.000 0.817 20 L CB 2.684 44.467 42.059 -0.460 0.000 1.350 20 L HN 0.513 nan 8.230 nan 0.000 0.411 21 T N 0.317 114.956 114.554 0.142 0.000 2.856 21 T HA 0.328 4.678 4.350 0.000 0.000 0.283 21 T C -1.179 173.559 174.700 0.063 0.000 1.008 21 T CA -0.345 61.861 62.100 0.177 0.000 0.997 21 T CB 1.707 70.686 68.868 0.186 0.000 0.992 21 T HN 0.575 nan 8.240 nan 0.000 0.454 22 c N 3.326 121.776 118.600 -0.250 0.000 2.316 22 c HA 0.655 5.225 4.570 0.000 0.000 0.324 22 c C 0.126 173.946 174.090 -0.450 0.000 1.226 22 c CA -0.468 55.562 56.329 -0.498 0.000 1.450 22 c CB -0.695 41.036 42.510 -1.298 0.000 2.123 22 c HN 0.886 nan 8.230 nan 0.000 0.454 23 S N 4.268 119.812 115.700 -0.260 0.000 2.452 23 S HA 0.467 4.937 4.470 0.000 0.000 0.284 23 S C -0.227 174.250 174.600 -0.205 0.000 1.171 23 S CA -0.430 57.651 58.200 -0.199 0.000 1.064 23 S CB 1.117 64.255 63.200 -0.104 0.000 0.967 23 S HN 0.663 nan 8.310 nan 0.000 0.484 24 V N 4.334 124.104 119.914 -0.241 0.000 2.407 24 V HA 0.588 4.708 4.120 0.000 0.000 0.278 24 V C 0.508 176.529 176.094 -0.123 0.000 1.037 24 V CA -0.588 61.561 62.300 -0.251 0.000 0.900 24 V CB 1.220 32.765 31.823 -0.464 0.000 0.983 24 V HN 0.993 nan 8.190 nan 0.000 0.459 25 T N 0.624 115.142 114.554 -0.061 0.000 2.893 25 T HA 0.727 5.077 4.350 0.000 0.000 0.291 25 T C 0.734 175.444 174.700 0.018 0.000 1.028 25 T CA 0.111 62.200 62.100 -0.017 0.000 0.995 25 T CB 1.860 70.722 68.868 -0.010 0.000 1.051 25 T HN 1.531 nan 8.240 nan 0.000 0.470 26 G N 1.317 110.133 108.800 0.027 0.000 2.258 26 G HA2 -0.137 3.823 3.960 0.000 0.000 0.233 26 G HA3 -0.137 3.823 3.960 0.000 0.000 0.233 26 G C -0.206 174.731 174.900 0.063 0.000 1.006 26 G CA 0.475 45.602 45.100 0.045 0.000 0.620 26 G HN 1.116 nan 8.290 nan 0.000 0.511 27 D N -1.038 119.409 120.400 0.078 0.000 2.643 27 D HA 0.610 5.250 4.640 0.000 0.000 0.283 27 D C -0.465 175.899 176.300 0.106 0.000 1.242 27 D CA 0.501 54.566 54.000 0.108 0.000 0.863 27 D CB 1.149 42.052 40.800 0.172 0.000 1.382 27 D HN 0.311 nan 8.370 nan 0.000 0.444 28 S N 0.037 115.816 115.700 0.131 0.000 2.525 28 S HA 0.268 4.738 4.470 0.000 0.000 0.278 28 S C 1.068 175.794 174.600 0.210 0.000 1.234 28 S CA -0.500 57.771 58.200 0.118 0.000 1.058 28 S CB 1.285 64.543 63.200 0.097 0.000 0.983 28 S HN 0.369 nan 8.310 nan 0.000 0.495 29 V N 4.850 124.827 119.914 0.105 0.000 2.594 29 V HA -0.104 4.016 4.120 0.000 0.000 0.253 29 V C 2.319 178.634 176.094 0.369 0.000 1.069 29 V CA 2.733 65.098 62.300 0.109 0.000 1.082 29 V CB -0.940 30.808 31.823 -0.125 0.000 0.680 29 V HN 1.086 nan 8.190 nan 0.000 0.469 30 T N -3.669 111.018 114.554 0.222 0.000 3.118 30 T HA 0.020 4.370 4.350 0.000 0.000 0.260 30 T C 1.373 176.188 174.700 0.192 0.000 1.139 30 T CA 1.022 63.242 62.100 0.199 0.000 1.085 30 T CB -0.095 68.850 68.868 0.129 0.000 0.934 30 T HN 0.399 nan 8.240 nan 0.000 0.518 31 S N 1.439 117.263 115.700 0.206 0.000 2.618 31 S HA 0.342 4.812 4.470 0.000 0.000 0.242 31 S C -0.448 174.166 174.600 0.024 0.000 0.972 31 S CA -0.577 57.687 58.200 0.108 0.000 1.004 31 S CB -0.132 63.123 63.200 0.093 0.000 0.778 31 S HN 0.585 nan 8.310 nan 0.000 0.459 32 D N -0.566 119.818 120.400 -0.025 0.000 2.769 32 D HA 0.230 4.870 4.640 0.000 0.000 0.309 32 D C -1.517 174.394 176.300 -0.648 0.000 1.315 32 D CA -0.330 53.406 54.000 -0.440 0.000 0.780 32 D CB 1.506 41.776 40.800 -0.883 0.000 1.312 32 D HN -0.103 nan 8.370 nan 0.000 0.437 33 V N 1.459 120.886 119.914 -0.811 0.000 2.435 33 V HA 0.609 4.729 4.120 0.000 0.000 0.290 33 V C -0.658 174.955 176.094 -0.801 0.000 1.030 33 V CA -0.415 61.523 62.300 -0.604 0.000 0.881 33 V CB 1.235 32.730 31.823 -0.547 0.000 0.983 33 V HN 0.396 nan 8.190 nan 0.000 0.445 34 W N 2.011 123.174 121.300 -0.228 0.000 2.761 34 W HA 0.771 5.431 4.660 0.000 0.000 0.340 34 W C 0.132 176.529 176.519 -0.203 0.000 1.072 34 W CA -0.375 56.709 57.345 -0.435 0.000 1.215 34 W CB 1.914 30.586 29.460 -1.313 0.000 1.420 34 W HN 0.449 nan 8.180 nan 0.000 0.519 35 S N 0.065 115.818 115.700 0.088 0.000 2.667 35 S HA 0.600 5.070 4.470 0.000 0.000 0.292 35 S C -1.925 172.619 174.600 -0.093 0.000 1.126 35 S CA -0.885 57.395 58.200 0.132 0.000 0.881 35 S CB 1.445 64.690 63.200 0.076 0.000 1.132 35 S HN 0.439 nan 8.310 nan 0.000 0.492 36 W N 1.074 122.460 121.300 0.142 0.000 2.619 36 W HA 0.692 5.352 4.660 0.000 0.000 0.327 36 W C -1.264 175.210 176.519 -0.075 0.000 1.027 36 W CA -0.321 57.083 57.345 0.099 0.000 1.233 36 W CB 0.982 30.563 29.460 0.202 0.000 1.370 36 W HN 0.313 nan 8.180 nan 0.000 0.453 37 I N 4.269 124.931 120.570 0.154 0.000 2.545 37 I HA 0.476 4.646 4.170 0.000 0.000 0.292 37 I C -0.154 176.052 176.117 0.148 0.000 1.040 37 I CA -1.142 60.185 61.300 0.044 0.000 1.068 37 I CB 1.671 39.665 38.000 -0.009 0.000 1.251 37 I HN 0.342 nan 8.210 nan 0.000 0.424 38 R N 4.557 125.001 120.500 -0.094 0.000 2.711 38 R HA 0.656 4.996 4.340 0.000 0.000 0.284 38 R C -1.039 175.021 176.300 -0.400 0.000 0.968 38 R CA -0.976 54.854 56.100 -0.450 0.000 0.924 38 R CB 2.099 31.821 30.300 -0.963 0.000 1.162 38 R HN 0.341 nan 8.270 nan 0.000 0.465 39 K N 3.833 124.030 120.400 -0.338 0.000 2.449 39 K HA 0.251 4.571 4.320 0.000 0.000 0.257 39 K C -1.203 175.271 176.600 -0.210 0.000 0.989 39 K CA -0.590 55.600 56.287 -0.161 0.000 0.916 39 K CB 0.599 33.187 32.500 0.147 0.000 1.136 39 K HN 0.437 nan 8.250 nan 0.000 0.439 40 F N 3.481 123.426 119.950 -0.009 0.000 2.403 40 F HA 0.312 4.839 4.527 0.000 0.000 0.320 40 F C -1.482 174.331 175.800 0.022 0.000 1.176 40 F CA -1.972 56.025 58.000 -0.005 0.000 1.206 40 F CB -0.252 38.746 39.000 -0.002 0.000 1.235 40 F HN 0.395 nan 8.300 nan 0.000 0.565 41 P HA 0.211 nan 4.420 nan 0.000 0.268 41 P C 0.268 177.648 177.300 0.133 0.000 1.205 41 P CA 0.873 64.065 63.100 0.153 0.000 0.771 41 P CB 0.531 32.308 31.700 0.128 0.000 0.858 42 G N 2.302 111.162 108.800 0.100 0.000 2.131 42 G HA2 -0.285 3.675 3.960 0.000 0.000 0.223 42 G HA3 -0.285 3.675 3.960 0.000 0.000 0.223 42 G C 0.269 175.219 174.900 0.084 0.000 0.990 42 G CA 0.050 45.199 45.100 0.081 0.000 0.671 42 G HN 0.720 nan 8.290 nan 0.000 0.521 43 N N -0.868 117.886 118.700 0.091 0.000 2.738 43 N HA -0.162 4.578 4.740 0.000 0.000 0.249 43 N C -0.189 175.380 175.510 0.097 0.000 1.047 43 N CA 1.087 54.184 53.050 0.079 0.000 0.707 43 N CB -0.152 38.366 38.487 0.051 0.000 0.937 43 N HN 0.448 nan 8.380 nan 0.000 0.545 44 K N 1.344 121.834 120.400 0.151 0.000 2.334 44 K HA 0.340 4.660 4.320 0.000 0.000 0.265 44 K C -0.066 176.650 176.600 0.193 0.000 1.039 44 K CA -0.292 56.115 56.287 0.200 0.000 0.920 44 K CB 1.286 33.956 32.500 0.284 0.000 1.160 44 K HN 0.207 nan 8.250 nan 0.000 0.451 45 L N 1.870 123.170 121.223 0.129 0.000 2.312 45 L HA 0.321 4.661 4.340 0.000 0.000 0.281 45 L C 0.377 177.318 176.870 0.118 0.000 1.070 45 L CA -0.278 54.612 54.840 0.083 0.000 0.805 45 L CB 0.997 43.111 42.059 0.091 0.000 1.174 45 L HN 0.546 nan 8.230 nan 0.000 0.434 46 E N 2.150 122.375 120.200 0.043 0.000 2.246 46 E HA 0.182 4.532 4.350 0.000 0.000 0.266 46 E C -1.710 174.984 176.600 0.157 0.000 0.880 46 E CA -0.728 55.737 56.400 0.108 0.000 0.762 46 E CB 1.481 31.206 29.700 0.041 0.000 1.180 46 E HN 0.459 nan 8.360 nan 0.000 0.416 47 Y N 5.870 126.293 120.300 0.204 0.000 2.556 47 Y HA 0.118 4.668 4.550 0.000 0.000 0.352 47 Y C 1.159 177.255 175.900 0.326 0.000 1.006 47 Y CA 0.029 58.280 58.100 0.253 0.000 1.277 47 Y CB 0.502 39.111 38.460 0.248 0.000 1.136 47 Y HN 0.714 nan 8.280 nan 0.000 0.523 48 M N 3.320 123.125 119.600 0.342 0.000 2.175 48 M HA 0.068 4.548 4.480 0.000 0.000 0.264 48 M C 1.064 177.675 176.300 0.519 0.000 1.063 48 M CA 1.466 56.995 55.300 0.381 0.000 1.119 48 M CB -0.113 32.666 32.600 0.298 0.000 1.377 48 M HN 0.806 nan 8.290 nan 0.000 0.415 49 G N -0.829 108.337 108.800 0.610 0.000 2.337 49 G HA2 0.329 4.289 3.960 0.000 0.000 0.298 49 G HA3 0.329 4.289 3.960 0.000 0.000 0.298 49 G C -2.203 173.094 174.900 0.662 0.000 1.335 49 G CA -0.842 44.619 45.100 0.603 0.000 0.875 49 G HN 0.308 nan 8.290 nan 0.000 0.579 50 Y N -1.579 119.015 120.300 0.489 0.000 2.597 50 Y HA 0.842 5.392 4.550 0.000 0.000 0.340 50 Y C -1.106 174.936 175.900 0.237 0.000 1.097 50 Y CA -1.836 56.494 58.100 0.383 0.000 1.037 50 Y CB 1.638 40.353 38.460 0.425 0.000 1.305 50 Y HN 0.845 nan 8.280 nan 0.000 0.463 51 I N 3.669 124.484 120.570 0.409 0.000 2.406 51 I HA 0.550 4.721 4.170 0.000 0.000 0.290 51 I C -0.130 176.078 176.117 0.153 0.000 0.999 51 I CA -0.505 60.927 61.300 0.218 0.000 1.124 51 I CB 1.470 39.589 38.000 0.198 0.000 1.289 51 I HN 0.977 nan 8.210 nan 0.000 0.441 52 S N 5.496 121.215 115.700 0.032 0.000 2.640 52 S HA 0.111 4.581 4.470 0.000 0.000 0.262 52 S C 1.037 175.489 174.600 -0.246 0.000 1.232 52 S CA -0.048 58.026 58.200 -0.210 0.000 0.988 52 S CB 0.316 63.238 63.200 -0.464 0.000 1.034 52 S HN 0.715 nan 8.310 nan 0.000 0.569 53 Y N -0.177 120.081 120.300 -0.070 0.000 2.274 53 Y HA 0.013 4.563 4.550 0.000 0.000 0.290 53 Y C 2.412 178.312 175.900 -0.000 0.000 1.145 53 Y CA 0.814 58.892 58.100 -0.038 0.000 1.203 53 Y CB -1.454 36.956 38.460 -0.083 0.000 0.984 53 Y HN 0.633 nan 8.280 nan 0.000 0.533 54 S N -0.863 114.610 115.700 -0.379 0.000 2.470 54 S HA 0.341 4.812 4.470 0.000 0.000 0.225 54 S C 1.861 176.414 174.600 -0.078 0.000 1.006 54 S CA 0.460 58.588 58.200 -0.120 0.000 0.934 54 S CB -0.285 62.793 63.200 -0.204 0.000 0.778 54 S HN 0.996 nan 8.310 nan 0.000 0.517 55 G N 0.667 109.402 108.800 -0.108 0.000 2.211 55 G HA2 -0.218 3.742 3.960 0.000 0.000 0.201 55 G HA3 -0.218 3.742 3.960 0.000 0.000 0.201 55 G C 0.179 175.038 174.900 -0.068 0.000 0.997 55 G CA 0.132 45.213 45.100 -0.032 0.000 0.652 55 G HN 0.847 nan 8.290 nan 0.000 0.500 56 S N 0.675 116.285 115.700 -0.150 0.000 2.584 56 S HA 0.634 5.104 4.470 0.000 0.000 0.270 56 S C 0.685 175.151 174.600 -0.223 0.000 1.346 56 S CA 1.512 59.592 58.200 -0.200 0.000 1.018 56 S CB 0.769 63.825 63.200 -0.241 0.000 0.899 56 S HN 1.648 nan 8.310 nan 0.000 0.542 57 T N 0.710 115.030 114.554 -0.390 0.000 2.883 57 T HA 0.640 4.990 4.350 0.000 0.000 0.296 57 T C -1.706 172.445 174.700 -0.915 0.000 1.117 57 T CA -0.643 61.137 62.100 -0.534 0.000 1.006 57 T CB 0.991 69.496 68.868 -0.605 0.000 1.191 57 T HN 0.534 nan 8.240 nan 0.000 0.508 58 Y N 0.330 120.152 120.300 -0.797 0.000 2.373 58 Y HA 0.625 5.175 4.550 0.000 0.000 0.336 58 Y C -1.304 174.313 175.900 -0.472 0.000 0.979 58 Y CA -0.995 56.690 58.100 -0.692 0.000 1.080 58 Y CB 1.817 39.762 38.460 -0.858 0.000 1.190 58 Y HN 0.667 nan 8.280 nan 0.000 0.446 59 Y N 0.861 121.206 120.300 0.075 0.000 2.429 59 Y HA 0.305 4.855 4.550 0.000 0.000 0.342 59 Y C 0.054 176.055 175.900 0.170 0.000 1.004 59 Y CA -1.797 56.384 58.100 0.135 0.000 1.075 59 Y CB 0.933 39.457 38.460 0.107 0.000 1.214 59 Y HN 0.613 nan 8.280 nan 0.000 0.455 60 H N 5.511 124.778 119.070 0.328 0.000 3.004 60 H HA 0.049 4.605 4.556 0.000 0.000 0.316 60 H C -1.460 173.984 175.328 0.194 0.000 1.014 60 H CA -1.031 55.160 56.048 0.239 0.000 1.454 60 H CB 1.118 31.023 29.762 0.238 0.000 1.472 60 H HN 0.370 nan 8.280 nan 0.000 0.571 61 P HA -0.272 nan 4.420 nan 0.000 0.216 61 P C 1.387 178.848 177.300 0.268 0.000 1.153 61 P CA 1.999 65.212 63.100 0.189 0.000 0.858 61 P CB 0.096 31.844 31.700 0.080 0.000 0.789 62 S N -1.475 114.501 115.700 0.460 0.000 2.442 62 S HA -0.101 4.369 4.470 0.000 0.000 0.236 62 S C 1.894 176.598 174.600 0.174 0.000 1.007 62 S CA 0.888 59.247 58.200 0.265 0.000 0.965 62 S CB -1.035 62.286 63.200 0.201 0.000 0.773 62 S HN -0.021 nan 8.310 nan 0.000 0.504 63 L N 0.716 122.068 121.223 0.215 0.000 2.316 63 L HA 0.448 4.788 4.340 0.000 0.000 0.207 63 L C 0.835 177.760 176.870 0.093 0.000 1.070 63 L CA 0.505 55.423 54.840 0.130 0.000 0.820 63 L CB -0.940 41.207 42.059 0.146 0.000 0.992 63 L HN 0.171 nan 8.230 nan 0.000 0.466 64 K N 0.082 120.570 120.400 0.146 0.000 2.472 64 K HA -0.067 4.253 4.320 0.000 0.000 0.269 64 K C 0.963 177.599 176.600 0.061 0.000 1.056 64 K CA 1.217 57.576 56.287 0.120 0.000 1.158 64 K CB 0.074 32.669 32.500 0.159 0.000 0.821 64 K HN 0.294 nan 8.250 nan 0.000 0.486 65 S N 3.052 118.762 115.700 0.017 0.000 1.197 65 S HA -0.135 4.335 4.470 0.000 0.000 0.254 65 S C 0.760 175.340 174.600 -0.034 0.000 0.565 65 S CA 0.489 58.692 58.200 0.005 0.000 0.947 65 S CB -1.217 61.995 63.200 0.020 0.000 0.833 65 S HN 0.747 nan 8.310 nan 0.000 0.487 66 R N 0.597 121.069 120.500 -0.046 0.000 2.290 66 R HA 0.472 4.812 4.340 0.000 0.000 0.197 66 R C 0.930 177.155 176.300 -0.126 0.000 0.913 66 R CA 0.660 56.721 56.100 -0.064 0.000 1.040 66 R CB 0.474 30.755 30.300 -0.032 0.000 0.992 66 R HN 0.580 nan 8.270 nan 0.000 0.500 67 I N 0.435 120.875 120.570 -0.217 0.000 2.488 67 I HA 0.208 4.378 4.170 0.000 0.000 0.299 67 I C -0.810 174.957 176.117 -0.584 0.000 0.984 67 I CA -0.350 60.733 61.300 -0.362 0.000 1.250 67 I CB 1.734 39.504 38.000 -0.383 0.000 1.389 67 I HN -0.125 nan 8.210 nan 0.000 0.488 68 S N 7.362 122.829 115.700 -0.389 0.000 2.614 68 S HA 0.592 5.062 4.470 0.000 0.000 0.275 68 S C -1.115 173.516 174.600 0.051 0.000 1.161 68 S CA -0.623 57.463 58.200 -0.190 0.000 0.969 68 S CB 0.924 64.087 63.200 -0.061 0.000 1.059 68 S HN 0.489 nan 8.310 nan 0.000 0.482 69 I N 4.494 125.267 120.570 0.338 0.000 2.436 69 I HA 0.492 4.663 4.170 0.000 0.000 0.289 69 I C 0.225 176.586 176.117 0.406 0.000 1.010 69 I CA -0.417 61.157 61.300 0.456 0.000 1.098 69 I CB 2.248 40.639 38.000 0.651 0.000 1.266 69 I HN 0.778 nan 8.210 nan 0.000 0.434 70 T N 3.101 117.909 114.554 0.422 0.000 2.831 70 T HA 0.800 5.150 4.350 0.000 0.000 0.287 70 T C -0.606 174.352 174.700 0.430 0.000 1.070 70 T CA -1.035 61.287 62.100 0.370 0.000 1.010 70 T CB 2.407 71.464 68.868 0.316 0.000 1.264 70 T HN 0.766 nan 8.240 nan 0.000 0.532 71 R N -0.289 120.416 120.500 0.341 0.000 2.799 71 R HA 0.703 5.043 4.340 0.000 0.000 0.270 71 R C -2.042 174.424 176.300 0.278 0.000 1.010 71 R CA -0.879 55.375 56.100 0.257 0.000 0.916 71 R CB 1.764 32.161 30.300 0.163 0.000 1.228 71 R HN 0.647 nan 8.270 nan 0.000 0.469 72 D N 1.074 121.605 120.400 0.217 0.000 2.473 72 D HA 0.181 4.821 4.640 0.000 0.000 0.253 72 D C -0.076 176.287 176.300 0.104 0.000 1.233 72 D CA -0.454 53.670 54.000 0.206 0.000 0.908 72 D CB 2.177 43.165 40.800 0.314 0.000 1.170 72 D HN 0.607 nan 8.370 nan 0.000 0.558 73 T N 1.084 115.691 114.554 0.089 0.000 2.881 73 T HA -0.126 4.225 4.350 0.000 0.000 0.270 73 T C 1.860 176.591 174.700 0.051 0.000 1.068 73 T CA 1.671 63.810 62.100 0.064 0.000 1.131 73 T CB 0.132 69.040 68.868 0.066 0.000 0.871 73 T HN 0.492 nan 8.240 nan 0.000 0.479 74 S N 1.170 116.904 115.700 0.056 0.000 2.446 74 S HA 0.108 4.578 4.470 0.000 0.000 0.225 74 S C 1.792 176.415 174.600 0.040 0.000 1.016 74 S CA 0.286 58.513 58.200 0.044 0.000 0.943 74 S CB -0.121 63.105 63.200 0.044 0.000 0.786 74 S HN 0.425 nan 8.310 nan 0.000 0.508 75 K N 0.666 121.096 120.400 0.051 0.000 2.323 75 K HA 0.236 4.556 4.320 0.000 0.000 0.197 75 K C -0.084 176.520 176.600 0.006 0.000 1.043 75 K CA 0.230 56.542 56.287 0.043 0.000 0.997 75 K CB -0.078 32.474 32.500 0.087 0.000 0.807 75 K HN 0.319 nan 8.250 nan 0.000 0.497 76 N N 2.036 120.733 118.700 -0.006 0.000 2.771 76 N HA -0.161 4.579 4.740 0.000 0.000 0.249 76 N C -1.589 173.843 175.510 -0.131 0.000 1.069 76 N CA 0.677 53.693 53.050 -0.056 0.000 0.688 76 N CB -0.674 37.786 38.487 -0.046 0.000 0.928 76 N HN 0.275 nan 8.380 nan 0.000 0.551 77 Q N -0.023 119.684 119.800 -0.154 0.000 2.456 77 Q HA 0.603 4.943 4.340 0.000 0.000 0.284 77 Q C -1.150 174.605 176.000 -0.408 0.000 1.061 77 Q CA -1.010 54.599 55.803 -0.324 0.000 0.799 77 Q CB 1.901 30.419 28.738 -0.366 0.000 1.445 77 Q HN 0.353 nan 8.270 nan 0.000 0.411 78 Y N -1.697 118.178 120.300 -0.709 0.000 2.553 78 Y HA 0.758 5.308 4.550 0.000 0.000 0.347 78 Y C -1.679 173.939 175.900 -0.470 0.000 1.019 78 Y CA -1.169 56.619 58.100 -0.520 0.000 1.032 78 Y CB 0.988 39.323 38.460 -0.208 0.000 1.284 78 Y HN 0.544 nan 8.280 nan 0.000 0.466 79 Y N 2.054 122.599 120.300 0.407 0.000 2.598 79 Y HA 0.729 5.279 4.550 0.000 0.000 0.340 79 Y C -1.086 174.966 175.900 0.253 0.000 1.038 79 Y CA -1.434 56.846 58.100 0.301 0.000 1.100 79 Y CB 1.946 40.467 38.460 0.101 0.000 1.281 79 Y HN 0.744 nan 8.280 nan 0.000 0.488 80 L N 2.071 123.213 121.223 -0.134 0.000 2.385 80 L HA 0.568 4.908 4.340 0.000 0.000 0.273 80 L C -1.088 175.574 176.870 -0.347 0.000 0.990 80 L CA -0.509 53.983 54.840 -0.580 0.000 0.821 80 L CB 2.002 43.039 42.059 -1.704 0.000 1.279 80 L HN 0.769 nan 8.230 nan 0.000 0.412 81 Q N 4.510 124.172 119.800 -0.230 0.000 2.321 81 Q HA 0.628 4.968 4.340 0.000 0.000 0.270 81 Q C -2.191 173.700 176.000 -0.183 0.000 1.032 81 Q CA -0.806 54.888 55.803 -0.182 0.000 0.784 81 Q CB 2.112 30.784 28.738 -0.110 0.000 1.264 81 Q HN 0.746 nan 8.270 nan 0.000 0.448 82 L N 4.384 125.507 121.223 -0.168 0.000 2.406 82 L HA 0.523 4.863 4.340 0.000 0.000 0.270 82 L C -1.341 175.476 176.870 -0.088 0.000 0.982 82 L CA -0.298 54.469 54.840 -0.120 0.000 0.843 82 L CB 1.550 43.550 42.059 -0.099 0.000 1.225 82 L HN 0.691 nan 8.230 nan 0.000 0.412 83 N N 1.583 120.240 118.700 -0.071 0.000 2.379 83 N HA 0.254 4.994 4.740 0.000 0.000 0.260 83 N C 0.157 175.649 175.510 -0.031 0.000 1.254 83 N CA 0.171 53.190 53.050 -0.051 0.000 0.958 83 N CB 0.816 39.275 38.487 -0.047 0.000 1.208 83 N HN 0.599 nan 8.380 nan 0.000 0.532 84 S N -1.413 114.272 115.700 -0.025 0.000 3.317 84 S HA -0.128 4.342 4.470 0.000 0.000 0.358 84 S C 0.625 175.223 174.600 -0.004 0.000 0.945 84 S CA 0.380 58.572 58.200 -0.014 0.000 1.279 84 S CB -2.139 61.054 63.200 -0.011 0.000 0.905 84 S HN 0.500 nan 8.310 nan 0.000 0.507 85 V N -0.944 118.968 119.914 -0.004 0.000 3.185 85 V HA 0.840 4.960 4.120 0.000 0.000 0.305 85 V C 0.618 176.723 176.094 0.018 0.000 1.090 85 V CA 0.098 62.407 62.300 0.015 0.000 1.107 85 V CB 1.426 33.258 31.823 0.016 0.000 1.061 85 V HN 0.833 nan 8.190 nan 0.000 0.480 86 T N -1.905 112.668 114.554 0.033 0.000 2.841 86 T HA 0.409 4.759 4.350 0.000 0.000 0.296 86 T C 1.014 175.739 174.700 0.042 0.000 1.166 86 T CA 0.097 62.211 62.100 0.023 0.000 1.007 86 T CB 1.064 69.939 68.868 0.010 0.000 1.253 86 T HN 1.350 nan 8.240 nan 0.000 0.511 87 T N -1.213 113.359 114.554 0.030 0.000 2.848 87 T HA -0.172 4.178 4.350 0.000 0.000 0.269 87 T C 1.263 176.000 174.700 0.061 0.000 1.081 87 T CA 1.796 63.923 62.100 0.045 0.000 1.125 87 T CB -0.745 68.133 68.868 0.017 0.000 0.848 87 T HN 0.663 nan 8.240 nan 0.000 0.503 88 E N 1.263 121.485 120.200 0.037 0.000 2.338 88 E HA -0.008 4.342 4.350 0.000 0.000 0.197 88 E C 1.595 178.269 176.600 0.124 0.000 1.007 88 E CA 0.638 57.044 56.400 0.011 0.000 0.849 88 E CB -0.255 29.412 29.700 -0.055 0.000 0.774 88 E HN 0.627 nan 8.360 nan 0.000 0.506 89 D N -0.189 120.323 120.400 0.186 0.000 2.340 89 D HA -0.001 4.639 4.640 0.000 0.000 0.220 89 D C -0.170 176.342 176.300 0.353 0.000 1.039 89 D CA 0.291 54.479 54.000 0.314 0.000 0.866 89 D CB 0.142 41.079 40.800 0.228 0.000 0.913 89 D HN 0.005 nan 8.370 nan 0.000 0.523 90 T N 1.465 116.183 114.554 0.274 0.000 2.817 90 T HA 0.432 4.782 4.350 0.000 0.000 0.295 90 T C 0.226 175.093 174.700 0.280 0.000 0.958 90 T CA 0.045 62.299 62.100 0.256 0.000 1.157 90 T CB 0.945 69.930 68.868 0.195 0.000 0.898 90 T HN 0.155 nan 8.240 nan 0.000 0.536 91 A N 3.299 126.258 122.820 0.230 0.000 2.483 91 A HA 0.645 4.966 4.320 0.000 0.000 0.294 91 A C -0.527 177.042 177.584 -0.025 0.000 1.077 91 A CA -1.002 51.042 52.037 0.012 0.000 0.633 91 A CB 0.813 19.595 19.000 -0.363 0.000 1.318 91 A HN 0.542 nan 8.150 nan 0.000 0.455 92 T N 1.342 115.785 114.554 -0.184 0.000 2.767 92 T HA 0.587 4.937 4.350 0.000 0.000 0.288 92 T C -1.299 173.140 174.700 -0.436 0.000 0.963 92 T CA 0.435 62.405 62.100 -0.217 0.000 1.019 92 T CB -0.004 68.715 68.868 -0.248 0.000 0.923 92 T HN 0.330 nan 8.240 nan 0.000 0.468 93 Y N 2.331 122.440 120.300 -0.319 0.000 2.330 93 Y HA 0.527 5.077 4.550 0.000 0.000 0.336 93 Y C -0.366 175.430 175.900 -0.175 0.000 1.036 93 Y CA -0.995 57.014 58.100 -0.152 0.000 1.125 93 Y CB 0.936 39.376 38.460 -0.032 0.000 1.194 93 Y HN 0.577 nan 8.280 nan 0.000 0.469 94 Y N 1.332 121.839 120.300 0.345 0.000 2.499 94 Y HA 0.591 5.141 4.550 0.000 0.000 0.347 94 Y C -0.156 175.819 175.900 0.126 0.000 0.987 94 Y CA -1.486 56.780 58.100 0.278 0.000 1.044 94 Y CB 1.465 40.148 38.460 0.372 0.000 1.245 94 Y HN 0.688 nan 8.280 nan 0.000 0.461 95 c N 0.675 119.282 118.600 0.012 0.000 2.435 95 c HA 1.046 5.616 4.570 0.000 0.000 0.333 95 c C -0.080 173.832 174.090 -0.295 0.000 1.202 95 c CA -0.738 55.306 56.329 -0.475 0.000 1.830 95 c CB 0.351 42.219 42.510 -1.071 0.000 2.326 95 c HN 1.074 nan 8.230 nan 0.000 0.507 96 A N 1.930 124.528 122.820 -0.370 0.000 2.610 96 A HA 0.872 5.192 4.320 0.000 0.000 0.291 96 A C -0.203 177.261 177.584 -0.200 0.000 1.086 96 A CA -0.009 51.710 52.037 -0.531 0.000 0.677 96 A CB 0.695 18.694 19.000 -1.669 0.000 1.278 96 A HN 1.957 nan 8.150 nan 0.000 0.414 97 S N -0.570 115.041 115.700 -0.149 0.000 2.593 97 S HA 0.232 4.702 4.470 0.000 0.000 0.269 97 S C 0.657 175.153 174.600 -0.174 0.000 1.334 97 S CA 0.370 58.475 58.200 -0.158 0.000 1.015 97 S CB 0.346 63.428 63.200 -0.197 0.000 0.912 97 S HN 1.320 nan 8.310 nan 0.000 0.541 98 W N 2.553 123.633 121.300 -0.366 0.000 2.363 98 W HA 0.071 4.731 4.660 0.000 0.000 0.296 98 W C 2.075 178.476 176.519 -0.198 0.000 1.212 98 W CA 1.511 58.691 57.345 -0.276 0.000 1.260 98 W CB -0.823 28.385 29.460 -0.420 0.000 1.131 98 W HN 0.860 nan 8.180 nan 0.000 0.530 99 G N -0.313 108.495 108.800 0.014 0.000 2.559 99 G HA2 0.094 4.054 3.960 0.000 0.000 0.216 99 G HA3 0.094 4.054 3.960 0.000 0.000 0.216 99 G C 1.455 176.279 174.900 -0.127 0.000 1.126 99 G CA 0.665 45.718 45.100 -0.078 0.000 0.778 99 G HN 0.937 nan 8.290 nan 0.000 0.543 100 G N 0.030 108.764 108.800 -0.110 0.000 2.184 100 G HA2 -0.284 3.676 3.960 0.000 0.000 0.264 100 G HA3 -0.284 3.676 3.960 0.000 0.000 0.264 100 G C 0.898 175.928 174.900 0.216 0.000 0.975 100 G CA 0.683 45.819 45.100 0.060 0.000 0.642 100 G HN 0.468 nan 8.290 nan 0.000 0.536 101 D N -0.807 119.654 120.400 0.102 0.000 2.289 101 D HA 0.139 4.779 4.640 0.000 0.000 0.207 101 D C 1.021 177.439 176.300 0.197 0.000 0.966 101 D CA 1.218 55.298 54.000 0.133 0.000 0.868 101 D CB 0.807 41.646 40.800 0.065 0.000 0.943 101 D HN 0.441 nan 8.370 nan 0.000 0.514 102 V N 0.473 120.492 119.914 0.176 0.000 2.588 102 V HA 0.458 4.578 4.120 0.000 0.000 0.304 102 V C -1.848 174.352 176.094 0.176 0.000 1.042 102 V CA -0.663 61.764 62.300 0.212 0.000 0.877 102 V CB 1.927 33.857 31.823 0.177 0.000 0.996 102 V HN -0.061 nan 8.190 nan 0.000 0.425 103 W N 3.274 124.602 121.300 0.047 0.000 2.936 103 W HA 0.776 5.436 4.660 0.000 0.000 0.338 103 W C 0.486 177.043 176.519 0.062 0.000 1.121 103 W CA -0.351 57.017 57.345 0.039 0.000 1.209 103 W CB 2.075 31.518 29.460 -0.029 0.000 1.420 103 W HN 0.866 nan 8.180 nan 0.000 0.516 104 G N 0.329 109.315 108.800 0.310 0.000 2.562 104 G HA2 0.451 4.411 3.960 0.000 0.000 0.275 104 G HA3 0.451 4.411 3.960 0.000 0.000 0.275 104 G C 0.706 175.795 174.900 0.314 0.000 1.196 104 G CA -0.072 45.163 45.100 0.225 0.000 0.908 104 G HN 0.744 nan 8.290 nan 0.000 0.524 105 A N -0.699 122.250 122.820 0.214 0.000 2.067 105 A HA 0.463 4.783 4.320 0.000 0.000 0.219 105 A C 1.613 179.360 177.584 0.272 0.000 1.158 105 A CA 1.665 53.828 52.037 0.209 0.000 0.661 105 A CB -0.970 18.100 19.000 0.117 0.000 0.801 105 A HN 2.614 nan 8.150 nan 0.000 0.452 106 G N -2.711 106.227 108.800 0.229 0.000 2.721 106 G HA2 0.217 4.178 3.960 0.000 0.000 0.686 106 G HA3 0.217 4.178 3.960 0.000 0.000 0.686 106 G C -0.340 174.513 174.900 -0.080 0.000 1.236 106 G CA -0.083 44.987 45.100 -0.050 0.000 0.786 106 G HN 1.180 nan 8.290 nan 0.000 0.616 107 T N 0.643 115.133 114.554 -0.107 0.000 2.952 107 T HA 0.699 5.049 4.350 0.000 0.000 0.305 107 T C 0.292 174.985 174.700 -0.011 0.000 1.064 107 T CA 0.415 62.494 62.100 -0.035 0.000 1.008 107 T CB 1.446 70.317 68.868 0.006 0.000 1.078 107 T HN 0.979 nan 8.240 nan 0.000 0.459 108 T N 3.579 118.130 114.554 -0.006 0.000 2.869 108 T HA 0.546 4.896 4.350 0.000 0.000 0.295 108 T C -0.432 174.301 174.700 0.055 0.000 0.987 108 T CA -0.326 61.798 62.100 0.041 0.000 1.109 108 T CB 0.745 69.622 68.868 0.015 0.000 0.932 108 T HN 0.459 nan 8.240 nan 0.000 0.518 109 V N 3.966 123.956 119.914 0.127 0.000 2.483 109 V HA 0.425 4.545 4.120 0.000 0.000 0.297 109 V C 0.140 176.306 176.094 0.121 0.000 1.027 109 V CA -0.802 61.526 62.300 0.046 0.000 0.855 109 V CB 2.076 33.809 31.823 -0.149 0.000 0.995 109 V HN 0.944 nan 8.190 nan 0.000 0.424 110 T N 4.265 118.878 114.554 0.098 0.000 2.794 110 T HA 0.550 4.901 4.350 0.000 0.000 0.280 110 T C -0.320 174.469 174.700 0.148 0.000 0.987 110 T CA -0.392 61.799 62.100 0.152 0.000 0.993 110 T CB 1.691 70.668 68.868 0.182 0.000 0.939 110 T HN 0.332 nan 8.240 nan 0.000 0.449 111 V N 3.331 123.334 119.914 0.148 0.000 2.347 111 V HA 0.736 4.856 4.120 0.000 0.000 0.280 111 V C 0.075 176.237 176.094 0.113 0.000 1.021 111 V CA -0.328 62.039 62.300 0.111 0.000 0.847 111 V CB 1.045 32.919 31.823 0.086 0.000 0.990 111 V HN 0.953 nan 8.190 nan 0.000 0.444 112 S N 2.937 118.701 115.700 0.107 0.000 2.552 112 S HA 0.406 4.876 4.470 0.000 0.000 0.272 112 S C 0.487 175.062 174.600 -0.041 0.000 1.150 112 S CA 0.129 58.348 58.200 0.032 0.000 0.849 112 S CB 2.166 65.423 63.200 0.094 0.000 1.113 112 S HN 0.863 nan 8.310 nan 0.000 0.458 113 S N 1.808 117.430 115.700 -0.130 0.000 2.540 113 S HA 0.523 4.993 4.470 0.000 0.000 0.218 113 S C 0.781 175.243 174.600 -0.231 0.000 0.977 113 S CA 0.168 58.291 58.200 -0.129 0.000 0.918 113 S CB -0.030 63.111 63.200 -0.098 0.000 0.806 113 S HN 1.163 nan 8.310 nan 0.000 0.496 114 A N 2.011 124.549 122.820 -0.471 0.000 2.445 114 A HA 0.471 4.791 4.320 0.000 0.000 0.242 114 A C 0.279 177.541 177.584 -0.537 0.000 1.075 114 A CA -0.242 51.376 52.037 -0.698 0.000 0.777 114 A CB 0.297 18.483 19.000 -1.357 0.000 1.013 114 A HN 0.494 nan 8.150 nan 0.000 0.493 115 K N 0.524 120.770 120.400 -0.257 0.000 2.139 115 K HA 0.419 4.739 4.320 0.000 0.000 0.243 115 K C -0.203 176.505 176.600 0.179 0.000 0.983 115 K CA -0.541 55.744 56.287 -0.004 0.000 0.890 115 K CB 1.148 33.650 32.500 0.003 0.000 1.090 115 K HN 0.680 nan 8.250 nan 0.000 0.445 116 T N 2.079 116.797 114.554 0.272 0.000 2.905 116 T HA 0.023 4.373 4.350 0.000 0.000 0.299 116 T C -0.300 174.561 174.700 0.268 0.000 1.024 116 T CA 0.521 62.822 62.100 0.334 0.000 1.151 116 T CB 0.057 69.047 68.868 0.204 0.000 0.987 116 T HN 0.442 nan 8.240 nan 0.000 0.535 117 T N 2.648 117.411 114.554 0.348 0.000 3.011 117 T HA 0.579 4.929 4.350 0.000 0.000 0.303 117 T C -0.009 174.830 174.700 0.231 0.000 0.997 117 T CA -0.734 61.508 62.100 0.237 0.000 1.007 117 T CB 1.429 70.406 68.868 0.182 0.000 1.017 117 T HN 0.765 nan 8.240 nan 0.000 0.443 118 A N 5.186 128.106 122.820 0.167 0.000 2.445 118 A HA 0.651 4.971 4.320 0.000 0.000 0.242 118 A C -2.071 175.510 177.584 -0.006 0.000 1.075 118 A CA -1.059 51.041 52.037 0.105 0.000 0.777 118 A CB -0.219 18.836 19.000 0.092 0.000 1.013 118 A HN 0.543 nan 8.150 nan 0.000 0.493 119 P HA 0.271 nan 4.420 nan 0.000 0.279 119 P C -0.565 176.661 177.300 -0.124 0.000 1.252 119 P CA -0.329 62.724 63.100 -0.078 0.000 0.811 119 P CB 1.195 32.779 31.700 -0.193 0.000 1.035 120 S N 0.206 115.798 115.700 -0.180 0.000 2.462 120 S HA 0.375 4.845 4.470 0.000 0.000 0.294 120 S C -0.161 174.085 174.600 -0.589 0.000 1.144 120 S CA -0.575 57.401 58.200 -0.375 0.000 1.088 120 S CB 0.670 63.619 63.200 -0.419 0.000 1.009 120 S HN 0.192 nan 8.310 nan 0.000 0.484 121 V N 4.915 124.507 119.914 -0.536 0.000 2.357 121 V HA 0.414 4.534 4.120 0.000 0.000 0.284 121 V C -1.335 174.544 176.094 -0.358 0.000 1.018 121 V CA -0.648 61.409 62.300 -0.405 0.000 0.841 121 V CB 0.327 32.019 31.823 -0.220 0.000 0.991 121 V HN 0.750 nan 8.190 nan 0.000 0.437 122 Y N 6.212 126.517 120.300 0.009 0.000 2.377 122 Y HA 0.585 5.135 4.550 0.000 0.000 0.339 122 Y C -2.118 173.802 175.900 0.033 0.000 1.011 122 Y CA -3.373 54.740 58.100 0.023 0.000 1.093 122 Y CB 1.662 40.139 38.460 0.029 0.000 1.201 122 Y HN 0.405 nan 8.280 nan 0.000 0.455 123 P HA 0.301 nan 4.420 nan 0.000 0.284 123 P C -1.073 176.311 177.300 0.139 0.000 1.253 123 P CA -0.220 62.976 63.100 0.159 0.000 0.800 123 P CB 1.582 33.370 31.700 0.145 0.000 0.961 124 L N 2.399 123.696 121.223 0.123 0.000 2.345 124 L HA 0.695 5.035 4.340 0.000 0.000 0.274 124 L C 0.166 177.037 176.870 0.003 0.000 0.999 124 L CA -0.587 54.297 54.840 0.074 0.000 0.849 124 L CB 1.527 43.640 42.059 0.090 0.000 1.220 124 L HN 0.422 nan 8.230 nan 0.000 0.422 125 A N 4.715 127.534 122.820 -0.003 0.000 2.454 125 A HA 0.938 5.258 4.320 0.000 0.000 0.302 125 A C -2.536 175.045 177.584 -0.004 0.000 1.079 125 A CA -1.285 50.719 52.037 -0.054 0.000 0.731 125 A CB 1.236 20.257 19.000 0.037 0.000 1.299 125 A HN 0.487 nan 8.150 nan 0.000 0.413 126 P HA 0.175 nan 4.420 nan 0.000 0.266 126 P C -0.165 177.174 177.300 0.064 0.000 1.195 126 P CA 0.024 63.144 63.100 0.034 0.000 0.768 126 P CB 0.328 32.062 31.700 0.056 0.000 0.838 127 V N 3.869 123.810 119.914 0.044 0.000 2.509 127 V HA -0.108 4.012 4.120 0.000 0.000 0.297 127 V C 1.425 177.553 176.094 0.057 0.000 1.014 127 V CA 0.691 63.017 62.300 0.043 0.000 1.127 127 V CB -1.123 30.717 31.823 0.027 0.000 0.925 127 V HN 1.108 nan 8.190 nan 0.000 0.480 128 C N 1.910 121.248 119.300 0.062 0.000 4.397 128 C HA -0.142 4.318 4.460 0.000 0.000 0.291 128 C C 1.358 176.400 174.990 0.086 0.000 1.408 128 C CA -0.309 58.747 59.018 0.063 0.000 1.971 128 C CB -2.779 24.987 27.740 0.044 0.000 1.258 128 C HN 2.561 nan 8.230 nan 0.000 0.795 129 G N 0.084 108.967 108.800 0.138 0.000 2.341 129 G HA2 -0.227 3.733 3.960 0.000 0.000 0.292 129 G HA3 -0.227 3.733 3.960 0.000 0.000 0.292 129 G C -0.264 174.726 174.900 0.151 0.000 1.021 129 G CA 0.817 46.038 45.100 0.202 0.000 0.905 129 G HN 1.041 nan 8.290 nan 0.000 0.508 130 D N 0.915 121.386 120.400 0.117 0.000 2.608 130 D HA 0.381 5.021 4.640 0.000 0.000 0.224 130 D C 0.966 177.324 176.300 0.097 0.000 1.123 130 D CA 0.232 54.282 54.000 0.085 0.000 1.030 130 D CB 0.019 40.853 40.800 0.057 0.000 1.093 130 D HN 0.190 nan 8.370 nan 0.000 0.497 131 T N 0.314 114.944 114.554 0.127 0.000 2.870 131 T HA 0.178 4.528 4.350 0.000 0.000 0.300 131 T C 1.543 176.289 174.700 0.076 0.000 0.989 131 T CA -0.155 62.023 62.100 0.130 0.000 1.139 131 T CB 1.359 70.332 68.868 0.175 0.000 0.920 131 T HN 0.431 nan 8.240 nan 0.000 0.537 132 T N 1.051 115.641 114.554 0.059 0.000 3.478 132 T HA 0.373 4.723 4.350 0.000 0.000 0.223 132 T C 1.558 176.278 174.700 0.033 0.000 0.958 132 T CA 0.298 62.422 62.100 0.040 0.000 1.324 132 T CB -0.710 68.177 68.868 0.031 0.000 1.262 132 T HN 0.593 nan 8.240 nan 0.000 0.379 133 G N 0.975 109.792 108.800 0.029 0.000 2.418 133 G HA2 0.276 4.236 3.960 0.000 0.000 0.276 133 G HA3 0.276 4.236 3.960 0.000 0.000 0.276 133 G C 1.046 175.962 174.900 0.026 0.000 1.442 133 G CA 0.300 45.414 45.100 0.023 0.000 1.066 133 G HN 0.469 nan 8.290 nan 0.000 0.553 134 S N -0.859 114.853 115.700 0.020 0.000 2.470 134 S HA 0.126 4.596 4.470 0.000 0.000 0.225 134 S C 1.269 175.883 174.600 0.024 0.000 1.006 134 S CA 0.779 58.991 58.200 0.020 0.000 0.934 134 S CB -0.120 63.088 63.200 0.014 0.000 0.778 134 S HN 0.881 nan 8.310 nan 0.000 0.517 135 S N 0.017 115.729 115.700 0.020 0.000 2.638 135 S HA 0.795 5.265 4.470 0.000 0.000 0.302 135 S C -0.867 173.744 174.600 0.017 0.000 1.096 135 S CA -0.747 57.462 58.200 0.015 0.000 0.953 135 S CB 2.028 65.228 63.200 -0.001 0.000 1.107 135 S HN 0.058 nan 8.310 nan 0.000 0.503 136 V N 0.808 120.723 119.914 0.002 0.000 2.888 136 V HA 0.764 4.884 4.120 0.000 0.000 0.309 136 V C -0.719 175.312 176.094 -0.104 0.000 1.114 136 V CA -0.035 62.252 62.300 -0.021 0.000 0.940 136 V CB 2.062 33.911 31.823 0.043 0.000 1.021 136 V HN 1.246 nan 8.190 nan 0.000 0.426 137 T N 7.225 121.704 114.554 -0.125 0.000 2.797 137 T HA 0.712 5.062 4.350 0.000 0.000 0.279 137 T C -1.095 173.460 174.700 -0.243 0.000 0.991 137 T CA -0.527 61.472 62.100 -0.168 0.000 0.979 137 T CB 0.801 69.620 68.868 -0.082 0.000 0.943 137 T HN 0.536 nan 8.240 nan 0.000 0.444 138 L N 3.182 124.201 121.223 -0.339 0.000 2.271 138 L HA 0.954 5.294 4.340 0.000 0.000 0.265 138 L C 0.850 177.612 176.870 -0.180 0.000 1.013 138 L CA -0.680 53.950 54.840 -0.350 0.000 0.820 138 L CB 1.409 43.132 42.059 -0.560 0.000 1.352 138 L HN 0.932 nan 8.230 nan 0.000 0.443 139 G N -1.050 107.766 108.800 0.027 0.000 2.682 139 G HA2 0.548 4.508 3.960 0.000 0.000 0.290 139 G HA3 0.548 4.508 3.960 0.000 0.000 0.290 139 G C -2.069 173.086 174.900 0.425 0.000 1.425 139 G CA -0.348 44.911 45.100 0.266 0.000 0.807 139 G HN 0.614 nan 8.290 nan 0.000 0.482 140 c N 0.354 119.182 118.600 0.381 0.000 2.551 140 c HA 0.706 5.276 4.570 0.000 0.000 0.332 140 c C -1.141 173.030 174.090 0.135 0.000 1.139 140 c CA -0.714 55.720 56.329 0.174 0.000 1.328 140 c CB 0.322 42.778 42.510 -0.089 0.000 1.903 140 c HN 0.832 nan 8.230 nan 0.000 0.459 141 L N 7.254 128.551 121.223 0.124 0.000 2.280 141 L HA 0.733 5.073 4.340 0.000 0.000 0.287 141 L C -0.731 176.173 176.870 0.056 0.000 1.023 141 L CA 0.072 54.992 54.840 0.133 0.000 0.819 141 L CB 1.488 43.671 42.059 0.207 0.000 1.212 141 L HN 0.499 nan 8.230 nan 0.000 0.420 142 V N 5.753 125.702 119.914 0.058 0.000 2.311 142 V HA 0.464 4.585 4.120 0.000 0.000 0.275 142 V C 0.011 176.195 176.094 0.149 0.000 1.022 142 V CA -0.602 61.710 62.300 0.021 0.000 0.830 142 V CB 0.852 32.669 31.823 -0.009 0.000 1.012 142 V HN 0.769 nan 8.190 nan 0.000 0.452 143 K N 3.264 123.700 120.400 0.060 0.000 2.324 143 K HA 0.644 4.964 4.320 0.000 0.000 0.253 143 K C 0.619 177.274 176.600 0.091 0.000 0.932 143 K CA 0.098 56.450 56.287 0.107 0.000 0.799 143 K CB 1.750 34.334 32.500 0.141 0.000 1.154 143 K HN 0.893 nan 8.250 nan 0.000 0.425 144 G N 3.184 112.020 108.800 0.059 0.000 2.248 144 G HA2 -0.265 3.695 3.960 0.000 0.000 0.263 144 G HA3 -0.265 3.695 3.960 0.000 0.000 0.263 144 G C -0.771 174.175 174.900 0.078 0.000 1.082 144 G CA 0.812 45.930 45.100 0.031 0.000 0.863 144 G HN 0.646 nan 8.290 nan 0.000 0.495 145 Y N -2.078 118.233 120.300 0.018 0.000 2.567 145 Y HA 0.887 5.437 4.550 0.000 0.000 0.333 145 Y C -0.399 175.647 175.900 0.243 0.000 1.106 145 Y CA -3.025 55.046 58.100 -0.048 0.000 1.157 145 Y CB 1.516 39.726 38.460 -0.417 0.000 1.277 145 Y HN 0.459 nan 8.280 nan 0.000 0.490 146 F N 3.169 123.288 119.950 0.282 0.000 2.669 146 F HA 0.556 5.083 4.527 0.000 0.000 0.315 146 F C -3.013 173.054 175.800 0.446 0.000 1.109 146 F CA -1.898 56.319 58.000 0.362 0.000 1.028 146 F CB 2.198 41.309 39.000 0.184 0.000 1.287 146 F HN 0.459 nan 8.300 nan 0.000 0.452 147 P HA 0.285 nan 4.420 nan 0.000 0.321 147 P C -1.066 176.187 177.300 -0.078 0.000 1.304 147 P CA -0.261 62.387 63.100 -0.753 0.000 0.759 147 P CB 1.289 32.493 31.700 -0.827 0.000 1.385 148 E N 0.025 120.024 120.200 -0.336 0.000 2.371 148 E HA 0.285 4.636 4.350 0.000 0.000 0.257 148 E C -1.728 174.813 176.600 -0.098 0.000 1.134 148 E CA -1.193 55.099 56.400 -0.180 0.000 0.919 148 E CB -0.011 29.416 29.700 -0.455 0.000 1.025 148 E HN 0.466 nan 8.360 nan 0.000 0.438 149 P HA 0.358 nan 4.420 nan 0.000 0.321 149 P C -1.189 176.110 177.300 -0.002 0.000 1.277 149 P CA -0.537 62.559 63.100 -0.008 0.000 0.839 149 P CB 1.281 32.948 31.700 -0.055 0.000 1.352 150 V N -4.090 115.754 119.914 -0.117 0.000 3.102 150 V HA 0.887 5.008 4.120 0.000 0.000 0.312 150 V C -0.606 175.403 176.094 -0.141 0.000 1.135 150 V CA -0.790 61.393 62.300 -0.195 0.000 1.022 150 V CB 1.228 32.751 31.823 -0.500 0.000 1.056 150 V HN 0.785 nan 8.190 nan 0.000 0.436 151 T N 1.129 115.602 114.554 -0.135 0.000 2.809 151 T HA 0.727 5.077 4.350 0.000 0.000 0.284 151 T C -0.867 173.749 174.700 -0.140 0.000 0.992 151 T CA -0.375 61.659 62.100 -0.110 0.000 0.957 151 T CB 1.276 70.092 68.868 -0.086 0.000 0.942 151 T HN 1.076 nan 8.240 nan 0.000 0.439 152 L N 3.900 125.038 121.223 -0.142 0.000 2.341 152 L HA 0.811 5.151 4.340 0.000 0.000 0.278 152 L C -0.286 176.459 176.870 -0.209 0.000 1.005 152 L CA -0.313 54.399 54.840 -0.213 0.000 0.818 152 L CB 1.868 43.791 42.059 -0.227 0.000 1.259 152 L HN 1.105 nan 8.230 nan 0.000 0.418 153 T N -0.680 113.706 114.554 -0.279 0.000 2.901 153 T HA 0.561 4.911 4.350 0.000 0.000 0.293 153 T C -1.359 173.141 174.700 -0.333 0.000 1.084 153 T CA -0.642 61.344 62.100 -0.190 0.000 1.008 153 T CB 1.236 70.058 68.868 -0.078 0.000 1.170 153 T HN 0.534 nan 8.240 nan 0.000 0.509 154 W N 0.949 122.238 121.300 -0.017 0.000 2.529 154 W HA 0.551 5.211 4.660 0.000 0.000 0.321 154 W C 0.085 176.602 176.519 -0.004 0.000 1.047 154 W CA -0.380 56.958 57.345 -0.011 0.000 1.216 154 W CB 0.909 30.359 29.460 -0.018 0.000 1.357 154 W HN 0.796 nan 8.180 nan 0.000 0.489 155 N N 1.973 120.806 118.700 0.221 0.000 2.714 155 N HA -0.246 4.494 4.740 0.000 0.000 0.252 155 N C 0.301 175.861 175.510 0.083 0.000 1.014 155 N CA 1.642 54.776 53.050 0.140 0.000 0.735 155 N CB -1.600 36.977 38.487 0.150 0.000 0.924 155 N HN 0.547 nan 8.380 nan 0.000 0.540 156 S N -3.092 112.635 115.700 0.046 0.000 3.402 156 S HA -0.192 4.278 4.470 0.000 0.000 0.329 156 S C 1.410 176.026 174.600 0.027 0.000 1.194 156 S CA 1.947 60.158 58.200 0.018 0.000 0.951 156 S CB -1.487 61.722 63.200 0.016 0.000 0.975 156 S HN 1.604 nan 8.310 nan 0.000 0.574 157 G N -0.850 107.982 108.800 0.054 0.000 2.218 157 G HA2 -0.282 3.678 3.960 0.000 0.000 0.216 157 G HA3 -0.282 3.678 3.960 0.000 0.000 0.216 157 G C 0.733 175.668 174.900 0.057 0.000 0.994 157 G CA 0.508 45.639 45.100 0.052 0.000 0.637 157 G HN 0.805 nan 8.290 nan 0.000 0.505 158 S N -0.678 115.059 115.700 0.062 0.000 2.507 158 S HA 0.206 4.676 4.470 0.000 0.000 0.235 158 S C 0.583 175.218 174.600 0.057 0.000 0.988 158 S CA 1.116 59.347 58.200 0.053 0.000 0.944 158 S CB 0.084 63.315 63.200 0.051 0.000 0.762 158 S HN 0.667 nan 8.310 nan 0.000 0.526 159 L N 1.653 122.928 121.223 0.088 0.000 2.353 159 L HA 0.443 4.784 4.340 0.000 0.000 0.270 159 L C 0.527 177.443 176.870 0.076 0.000 1.003 159 L CA -0.012 54.869 54.840 0.069 0.000 0.862 159 L CB 1.164 43.277 42.059 0.089 0.000 1.221 159 L HN 0.021 nan 8.230 nan 0.000 0.430 160 S N 0.059 115.773 115.700 0.024 0.000 2.593 160 S HA 0.290 4.760 4.470 0.000 0.000 0.235 160 S C 0.665 175.243 174.600 -0.036 0.000 1.059 160 S CA -0.205 58.006 58.200 0.018 0.000 0.953 160 S CB 0.108 63.319 63.200 0.018 0.000 0.897 160 S HN 0.466 nan 8.310 nan 0.000 0.507 161 S N 1.239 116.904 115.700 -0.059 0.000 2.617 161 S HA 0.568 5.038 4.470 0.000 0.000 0.269 161 S C 1.125 175.638 174.600 -0.144 0.000 1.292 161 S CA 0.142 58.289 58.200 -0.088 0.000 1.010 161 S CB 0.607 63.767 63.200 -0.067 0.000 0.944 161 S HN 1.187 nan 8.310 nan 0.000 0.536 162 G N 0.424 109.120 108.800 -0.173 0.000 2.283 162 G HA2 -0.204 3.756 3.960 0.000 0.000 0.280 162 G HA3 -0.204 3.756 3.960 0.000 0.000 0.280 162 G C -0.119 174.589 174.900 -0.320 0.000 1.029 162 G CA 0.200 45.162 45.100 -0.230 0.000 0.840 162 G HN 0.610 nan 8.290 nan 0.000 0.505 163 V N 1.133 120.844 119.914 -0.339 0.000 2.547 163 V HA 0.645 4.765 4.120 0.000 0.000 0.299 163 V C -0.093 175.754 176.094 -0.411 0.000 1.040 163 V CA -0.962 61.166 62.300 -0.287 0.000 0.913 163 V CB 1.874 33.644 31.823 -0.088 0.000 0.992 163 V HN 0.385 nan 8.190 nan 0.000 0.449 164 H N 1.843 120.877 119.070 -0.060 0.000 2.906 164 H HA 0.404 4.960 4.556 0.000 0.000 0.324 164 H C -0.716 174.470 175.328 -0.237 0.000 0.973 164 H CA -0.387 55.516 56.048 -0.243 0.000 1.321 164 H CB 1.958 31.528 29.762 -0.319 0.000 1.535 164 H HN 0.552 nan 8.280 nan 0.000 0.518 165 T N 5.206 119.679 114.554 -0.135 0.000 2.788 165 T HA 0.323 4.673 4.350 0.000 0.000 0.296 165 T C 0.227 174.838 174.700 -0.149 0.000 1.009 165 T CA -0.509 61.587 62.100 -0.007 0.000 0.949 165 T CB 0.057 68.959 68.868 0.057 0.000 0.946 165 T HN 0.146 nan 8.240 nan 0.000 0.453 166 F N 3.269 123.287 119.950 0.113 0.000 2.380 166 F HA 0.437 4.964 4.527 0.000 0.000 0.325 166 F C -1.747 174.101 175.800 0.080 0.000 1.136 166 F CA -2.583 55.468 58.000 0.086 0.000 1.171 166 F CB -0.179 38.865 39.000 0.073 0.000 1.230 166 F HN 0.314 nan 8.300 nan 0.000 0.554 167 P HA 0.174 nan 4.420 nan 0.000 0.268 167 P C -0.914 176.498 177.300 0.185 0.000 1.205 167 P CA -0.242 62.957 63.100 0.164 0.000 0.771 167 P CB 0.463 32.245 31.700 0.136 0.000 0.858 168 A N 2.636 125.553 122.820 0.162 0.000 2.407 168 A HA 0.477 4.797 4.320 0.000 0.000 0.248 168 A C 0.213 177.915 177.584 0.196 0.000 1.082 168 A CA -0.135 52.017 52.037 0.191 0.000 0.785 168 A CB -0.109 19.000 19.000 0.182 0.000 1.020 168 A HN 0.468 nan 8.150 nan 0.000 0.489 169 V N 0.168 120.194 119.914 0.185 0.000 2.960 169 V HA 0.758 4.878 4.120 0.000 0.000 0.315 169 V C -0.437 175.717 176.094 0.100 0.000 1.087 169 V CA -1.135 61.252 62.300 0.144 0.000 0.982 169 V CB 1.521 33.392 31.823 0.079 0.000 1.039 169 V HN 0.841 nan 8.190 nan 0.000 0.437 170 L N 2.476 123.705 121.223 0.010 0.000 2.281 170 L HA 0.534 4.874 4.340 0.000 0.000 0.285 170 L C -0.009 176.788 176.870 -0.122 0.000 1.074 170 L CA 0.505 55.242 54.840 -0.173 0.000 0.817 170 L CB 0.880 42.827 42.059 -0.187 0.000 1.168 170 L HN 0.985 nan 8.230 nan 0.000 0.434 171 Q N 3.298 123.008 119.800 -0.149 0.000 2.347 171 Q HA 0.326 4.666 4.340 0.000 0.000 0.265 171 Q C -0.354 175.580 176.000 -0.110 0.000 1.024 171 Q CA -0.350 55.397 55.803 -0.093 0.000 0.731 171 Q CB 1.036 29.741 28.738 -0.055 0.000 1.245 171 Q HN 0.770 nan 8.270 nan 0.000 0.472 172 S N 4.543 120.184 115.700 -0.098 0.000 3.608 172 S HA -0.177 4.293 4.470 0.000 0.000 0.382 172 S C -0.170 174.347 174.600 -0.138 0.000 0.945 172 S CA 1.047 59.188 58.200 -0.098 0.000 1.256 172 S CB -1.014 62.144 63.200 -0.071 0.000 0.913 172 S HN 1.054 nan 8.310 nan 0.000 0.518 173 D N -2.373 117.921 120.400 -0.177 0.000 2.495 173 D HA -0.206 4.434 4.640 0.000 0.000 0.175 173 D C 0.181 176.299 176.300 -0.302 0.000 1.040 173 D CA 1.992 55.850 54.000 -0.237 0.000 1.049 173 D CB -0.912 39.749 40.800 -0.232 0.000 1.105 173 D HN 0.614 nan 8.370 nan 0.000 0.457 174 L N -0.423 120.641 121.223 -0.265 0.000 2.313 174 L HA 0.523 4.863 4.340 0.000 0.000 0.268 174 L C 0.136 176.754 176.870 -0.420 0.000 1.010 174 L CA -1.054 53.634 54.840 -0.253 0.000 0.814 174 L CB 0.801 42.791 42.059 -0.114 0.000 1.304 174 L HN -0.208 nan 8.230 nan 0.000 0.441 175 Y N -0.571 119.531 120.300 -0.331 0.000 2.376 175 Y HA 0.492 5.042 4.550 0.000 0.000 0.325 175 Y C 0.239 175.819 175.900 -0.534 0.000 1.199 175 Y CA -0.379 57.402 58.100 -0.532 0.000 1.206 175 Y CB 1.869 39.775 38.460 -0.922 0.000 1.229 175 Y HN 0.372 nan 8.280 nan 0.000 0.480 176 T N 4.225 118.748 114.554 -0.051 0.000 2.952 176 T HA 0.605 4.955 4.350 0.000 0.000 0.305 176 T C -1.519 173.292 174.700 0.184 0.000 1.064 176 T CA -0.702 61.451 62.100 0.088 0.000 1.008 176 T CB 1.221 70.127 68.868 0.063 0.000 1.078 176 T HN 0.601 nan 8.240 nan 0.000 0.459 177 L N 2.194 123.573 121.223 0.259 0.000 2.415 177 L HA 0.924 5.265 4.340 0.000 0.000 0.256 177 L C -1.109 175.878 176.870 0.194 0.000 1.010 177 L CA -0.522 54.461 54.840 0.239 0.000 0.826 177 L CB 2.157 44.385 42.059 0.283 0.000 1.405 177 L HN 0.808 nan 8.230 nan 0.000 0.410 178 S N 1.152 116.986 115.700 0.224 0.000 2.569 178 S HA 0.773 5.243 4.470 0.000 0.000 0.280 178 S C -1.049 173.777 174.600 0.377 0.000 1.111 178 S CA -0.612 57.727 58.200 0.231 0.000 0.887 178 S CB 1.802 65.090 63.200 0.147 0.000 1.095 178 S HN 0.764 nan 8.310 nan 0.000 0.476 179 S N 1.038 116.959 115.700 0.368 0.000 2.571 179 S HA 0.747 5.218 4.470 0.000 0.000 0.284 179 S C -0.723 174.202 174.600 0.542 0.000 1.128 179 S CA -0.396 58.087 58.200 0.473 0.000 0.970 179 S CB 1.256 64.705 63.200 0.414 0.000 1.039 179 S HN 1.446 nan 8.310 nan 0.000 0.485 180 S N 2.893 118.860 115.700 0.444 0.000 2.537 180 S HA 0.839 5.309 4.470 0.000 0.000 0.301 180 S C -0.803 173.758 174.600 -0.064 0.000 1.092 180 S CA -0.711 57.623 58.200 0.224 0.000 1.048 180 S CB 1.570 64.933 63.200 0.272 0.000 1.053 180 S HN 1.031 nan 8.310 nan 0.000 0.501 181 V N 2.309 121.982 119.914 -0.401 0.000 2.623 181 V HA 0.672 4.792 4.120 0.000 0.000 0.304 181 V C -1.003 174.827 176.094 -0.440 0.000 1.054 181 V CA -0.117 61.791 62.300 -0.653 0.000 0.882 181 V CB 2.113 33.038 31.823 -1.496 0.000 1.002 181 V HN 1.142 nan 8.190 nan 0.000 0.424 182 T N 6.502 120.876 114.554 -0.300 0.000 2.779 182 T HA 0.734 5.084 4.350 0.000 0.000 0.280 182 T C -0.428 174.170 174.700 -0.169 0.000 0.987 182 T CA -0.333 61.649 62.100 -0.196 0.000 0.966 182 T CB 1.386 70.189 68.868 -0.109 0.000 0.933 182 T HN 1.066 nan 8.240 nan 0.000 0.442 183 V N 0.145 119.981 119.914 -0.130 0.000 3.160 183 V HA 0.863 4.983 4.120 0.000 0.000 0.310 183 V C 0.299 176.382 176.094 -0.019 0.000 1.181 183 V CA -1.360 60.897 62.300 -0.071 0.000 1.047 183 V CB 1.329 33.119 31.823 -0.054 0.000 1.068 183 V HN 0.903 nan 8.190 nan 0.000 0.441 184 T N -1.016 113.541 114.554 0.005 0.000 2.898 184 T HA 0.222 4.572 4.350 0.000 0.000 0.301 184 T C 1.092 175.827 174.700 0.058 0.000 1.049 184 T CA 0.466 62.580 62.100 0.023 0.000 1.095 184 T CB 0.933 69.812 68.868 0.019 0.000 0.976 184 T HN 0.840 nan 8.240 nan 0.000 0.539 185 S N 1.121 116.857 115.700 0.061 0.000 2.442 185 S HA -0.093 4.377 4.470 0.000 0.000 0.236 185 S C 2.204 176.850 174.600 0.077 0.000 1.007 185 S CA 1.021 59.275 58.200 0.091 0.000 0.965 185 S CB -0.524 62.718 63.200 0.069 0.000 0.773 185 S HN 0.959 nan 8.310 nan 0.000 0.504 186 S N 0.390 116.120 115.700 0.050 0.000 2.561 186 S HA 0.032 4.502 4.470 0.000 0.000 0.225 186 S C 1.446 176.070 174.600 0.040 0.000 0.977 186 S CA 0.641 58.861 58.200 0.032 0.000 0.926 186 S CB -0.343 62.869 63.200 0.020 0.000 0.769 186 S HN 0.389 nan 8.310 nan 0.000 0.533 187 T N -0.040 114.558 114.554 0.073 0.000 3.010 187 T HA 0.182 4.532 4.350 0.000 0.000 0.252 187 T C -0.217 174.578 174.700 0.158 0.000 1.047 187 T CA 0.293 62.449 62.100 0.093 0.000 1.140 187 T CB -0.047 68.873 68.868 0.087 0.000 0.885 187 T HN 0.651 nan 8.240 nan 0.000 0.464 188 W N 3.015 124.306 121.300 -0.014 0.000 2.819 188 W HA 0.455 5.115 4.660 0.000 0.000 0.337 188 W C -2.338 174.179 176.519 -0.003 0.000 1.077 188 W CA -2.243 55.097 57.345 -0.007 0.000 1.226 188 W CB 1.676 31.127 29.460 -0.016 0.000 1.419 188 W HN -0.207 nan 8.180 nan 0.000 0.502 189 P HA -0.032 nan 4.420 nan 0.000 0.257 189 P C 1.108 178.105 177.300 -0.506 0.000 1.325 189 P CA 0.817 63.105 63.100 -1.353 0.000 0.850 189 P CB 0.184 30.908 31.700 -1.627 0.000 1.324 190 S N -0.816 114.730 115.700 -0.256 0.000 2.387 190 S HA -0.197 4.274 4.470 0.000 0.000 0.230 190 S C 1.121 175.676 174.600 -0.075 0.000 1.035 190 S CA 0.667 58.788 58.200 -0.131 0.000 1.014 190 S CB -0.808 62.351 63.200 -0.068 0.000 0.836 190 S HN 0.361 nan 8.310 nan 0.000 0.466 191 Q N 1.747 121.532 119.800 -0.025 0.000 2.312 191 Q HA 0.464 4.804 4.340 0.000 0.000 0.263 191 Q C -0.686 175.378 176.000 0.107 0.000 0.995 191 Q CA -0.690 55.137 55.803 0.041 0.000 0.853 191 Q CB 1.756 30.536 28.738 0.070 0.000 1.300 191 Q HN 0.504 nan 8.270 nan 0.000 0.448 192 S N 3.902 119.667 115.700 0.109 0.000 2.576 192 S HA 0.425 4.895 4.470 0.000 0.000 0.276 192 S C -0.001 174.748 174.600 0.249 0.000 1.339 192 S CA -0.398 57.911 58.200 0.182 0.000 1.039 192 S CB 0.465 63.741 63.200 0.125 0.000 0.902 192 S HN 0.578 nan 8.310 nan 0.000 0.516 193 I N 2.124 122.896 120.570 0.336 0.000 2.466 193 I HA 0.340 4.510 4.170 0.000 0.000 0.289 193 I C -0.480 175.821 176.117 0.307 0.000 1.026 193 I CA -0.411 61.064 61.300 0.292 0.000 1.078 193 I CB 2.336 40.457 38.000 0.202 0.000 1.249 193 I HN 0.656 nan 8.210 nan 0.000 0.429 194 T N 4.276 119.008 114.554 0.296 0.000 2.876 194 T HA 0.226 4.576 4.350 0.000 0.000 0.289 194 T C -0.865 173.905 174.700 0.117 0.000 1.014 194 T CA -0.373 61.849 62.100 0.202 0.000 0.986 194 T CB 1.870 70.804 68.868 0.111 0.000 1.021 194 T HN 0.625 nan 8.240 nan 0.000 0.458 195 c N 4.202 122.736 118.600 -0.110 0.000 2.285 195 c HA 0.554 5.124 4.570 0.000 0.000 0.335 195 c C -0.179 173.711 174.090 -0.333 0.000 1.267 195 c CA -0.764 55.238 56.329 -0.545 0.000 1.762 195 c CB -1.637 40.490 42.510 -0.637 0.000 2.365 195 c HN 0.923 nan 8.230 nan 0.000 0.527 196 N N 4.081 122.572 118.700 -0.350 0.000 2.444 196 N HA 0.572 5.312 4.740 0.000 0.000 0.262 196 N C -1.300 174.068 175.510 -0.237 0.000 0.974 196 N CA -0.508 52.412 53.050 -0.216 0.000 0.933 196 N CB 1.717 40.118 38.487 -0.144 0.000 1.137 196 N HN 0.435 nan 8.380 nan 0.000 0.498 197 V N 1.178 120.974 119.914 -0.197 0.000 2.444 197 V HA 0.780 4.900 4.120 0.000 0.000 0.294 197 V C -0.349 175.659 176.094 -0.143 0.000 1.022 197 V CA -0.831 61.352 62.300 -0.195 0.000 0.850 197 V CB 1.279 32.969 31.823 -0.222 0.000 0.992 197 V HN 0.787 nan 8.190 nan 0.000 0.426 198 A N 3.252 125.995 122.820 -0.129 0.000 2.331 198 A HA 0.699 5.019 4.320 0.000 0.000 0.320 198 A C -0.589 176.963 177.584 -0.053 0.000 1.138 198 A CA -0.478 51.509 52.037 -0.083 0.000 0.790 198 A CB 0.706 19.660 19.000 -0.077 0.000 1.206 198 A HN 0.979 nan 8.150 nan 0.000 0.470 199 H N 4.420 123.400 119.070 -0.151 0.000 2.791 199 H HA 0.266 4.822 4.556 0.000 0.000 0.272 199 H C -2.257 173.018 175.328 -0.089 0.000 1.188 199 H CA -1.893 54.064 56.048 -0.152 0.000 1.436 199 H CB 1.517 31.186 29.762 -0.155 0.000 1.467 199 H HN 0.386 nan 8.280 nan 0.000 0.500 200 P HA -0.210 nan 4.420 nan 0.000 0.216 200 P C 1.419 178.560 177.300 -0.265 0.000 1.157 200 P CA 2.146 65.121 63.100 -0.208 0.000 0.880 200 P CB 0.201 31.801 31.700 -0.165 0.000 0.791 201 A N -0.349 122.204 122.820 -0.446 0.000 2.024 201 A HA -0.179 4.141 4.320 0.000 0.000 0.220 201 A C 2.109 179.564 177.584 -0.215 0.000 1.164 201 A CA 2.278 54.115 52.037 -0.333 0.000 0.643 201 A CB -1.350 17.430 19.000 -0.366 0.000 0.806 201 A HN 0.377 nan 8.150 nan 0.000 0.451 202 S N -2.322 113.237 115.700 -0.236 0.000 2.554 202 S HA 0.281 4.751 4.470 0.000 0.000 0.226 202 S C 0.554 175.152 174.600 -0.003 0.000 0.980 202 S CA 0.721 58.922 58.200 0.001 0.000 0.939 202 S CB -0.279 63.053 63.200 0.221 0.000 0.832 202 S HN 0.771 nan 8.310 nan 0.000 0.486 203 S N 1.430 117.098 115.700 -0.054 0.000 3.581 203 S HA -0.139 4.331 4.470 0.000 0.000 0.354 203 S C 0.346 174.939 174.600 -0.012 0.000 1.059 203 S CA 1.028 59.206 58.200 -0.036 0.000 1.060 203 S CB -2.618 60.568 63.200 -0.023 0.000 0.908 203 S HN 1.148 nan 8.310 nan 0.000 0.475 204 T N -1.358 113.197 114.554 0.003 0.000 2.885 204 T HA 0.761 5.111 4.350 0.000 0.000 0.285 204 T C -0.844 173.850 174.700 -0.010 0.000 1.019 204 T CA -0.878 61.228 62.100 0.011 0.000 1.010 204 T CB 2.301 71.193 68.868 0.040 0.000 1.022 204 T HN 0.053 nan 8.240 nan 0.000 0.466 205 K N 2.151 122.537 120.400 -0.024 0.000 2.581 205 K HA 0.542 4.862 4.320 0.000 0.000 0.249 205 K C -1.306 175.266 176.600 -0.046 0.000 0.966 205 K CA -0.691 55.570 56.287 -0.043 0.000 0.811 205 K CB 1.771 34.247 32.500 -0.040 0.000 1.223 205 K HN 0.879 nan 8.250 nan 0.000 0.438 206 V N -0.153 119.720 119.914 -0.067 0.000 2.876 206 V HA 0.689 4.809 4.120 0.000 0.000 0.312 206 V C -0.853 175.193 176.094 -0.080 0.000 1.085 206 V CA -0.909 61.352 62.300 -0.065 0.000 0.945 206 V CB 2.263 34.043 31.823 -0.071 0.000 1.017 206 V HN 0.528 nan 8.190 nan 0.000 0.428 207 D N 2.091 122.457 120.400 -0.057 0.000 2.256 207 D HA 0.715 5.355 4.640 0.000 0.000 0.246 207 D C -0.773 175.506 176.300 -0.036 0.000 1.042 207 D CA -0.290 53.676 54.000 -0.056 0.000 0.841 207 D CB 2.198 42.981 40.800 -0.028 0.000 1.223 207 D HN 0.637 nan 8.370 nan 0.000 0.470 208 K N 1.191 121.567 120.400 -0.040 0.000 2.579 208 K HA 0.246 4.566 4.320 0.000 0.000 0.250 208 K C -0.740 175.892 176.600 0.054 0.000 0.952 208 K CA -0.660 55.629 56.287 0.004 0.000 0.857 208 K CB 1.328 33.820 32.500 -0.013 0.000 1.123 208 K HN 0.163 nan 8.250 nan 0.000 0.433 209 K N 4.815 125.268 120.400 0.088 0.000 2.298 209 K HA 0.246 4.566 4.320 0.000 0.000 0.280 209 K C 0.008 176.716 176.600 0.180 0.000 1.032 209 K CA -0.511 55.860 56.287 0.141 0.000 0.958 209 K CB 0.515 33.092 32.500 0.127 0.000 0.978 209 K HN 0.399 nan 8.250 nan 0.000 0.472 210 I N 0.000 120.717 120.570 0.246 0.000 2.984 210 I HA 0.000 4.170 4.170 0.000 0.000 0.288 210 I CA 0.000 61.452 61.300 0.254 0.000 1.566 210 I CB 0.000 38.087 38.000 0.146 0.000 1.214 210 I HN 0.000 nan 8.210 nan 0.000 0.494