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 3mer_1_B DATA FIRST_RESID 16 DATA SEQUENCE EPNDFLVSVA NQIPQGKILC LAEGEGRNAC FLASLGYEVT AVDQSSVGLA DATA SEQUENCE KAKQLAQEKG VKITTVQSNL ADFDIVADAW EGIVSIFCHL PSSLRQQLYP DATA SEQUENCE KVYQGLKPGG VFILEGFAPE QLQYNTGGPK DLDLLPKLET LQSELPSLNW DATA SEQUENCE LIANNLERNX XXXXXXXXKA ALIQLLGQKL EH 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 16 E HA 0.000 nan 4.350 nan 0.000 0.291 16 E C 0.000 176.558 176.600 -0.070 0.000 1.382 16 E CA 0.000 56.372 56.400 -0.047 0.000 0.976 16 E CB 0.000 29.665 29.700 -0.059 0.000 0.812 17 P HA -0.019 nan 4.420 nan 0.000 0.272 17 P C -0.628 176.561 177.300 -0.186 0.000 1.230 17 P CA -0.356 62.635 63.100 -0.181 0.000 0.788 17 P CB 0.498 31.956 31.700 -0.404 0.000 0.949 18 N N 1.513 120.143 118.700 -0.117 0.000 2.357 18 N HA -0.095 4.665 4.740 0.034 0.000 0.257 18 N C 0.361 175.804 175.510 -0.111 0.000 1.250 18 N CA 0.161 53.180 53.050 -0.052 0.000 0.862 18 N CB 0.386 38.881 38.487 0.013 0.000 1.066 18 N HN 0.198 nan 8.380 nan 0.000 0.468 19 D N 3.164 123.535 120.400 -0.048 0.000 2.144 19 D HA -0.152 4.509 4.640 0.034 0.000 0.199 19 D C 1.315 177.616 176.300 0.002 0.000 0.984 19 D CA 1.011 54.982 54.000 -0.049 0.000 0.834 19 D CB -0.241 40.557 40.800 -0.004 0.000 0.955 19 D HN 0.659 nan 8.370 nan 0.000 0.465 20 F N 0.640 120.535 119.950 -0.091 0.000 2.146 20 F HA -0.127 4.395 4.527 -0.008 0.000 0.298 20 F C 2.027 177.779 175.800 -0.080 0.000 1.096 20 F CA 0.522 58.472 58.000 -0.084 0.000 1.275 20 F CB 0.045 38.981 39.000 -0.106 0.000 1.008 20 F HN -0.083 nan 8.300 nan 0.000 0.480 21 L N 0.568 121.686 121.223 -0.175 0.000 2.046 21 L HA -0.118 4.243 4.340 0.034 0.000 0.208 21 L C 2.438 179.219 176.870 -0.148 0.000 1.077 21 L CA 1.989 56.699 54.840 -0.216 0.000 0.747 21 L CB -0.927 41.082 42.059 -0.083 0.000 0.896 21 L HN 0.226 nan 8.230 nan 0.000 0.432 22 V N -2.519 117.268 119.914 -0.212 0.000 2.667 22 V HA -0.107 4.034 4.120 0.034 0.000 0.252 22 V C 2.388 178.452 176.094 -0.050 0.000 1.065 22 V CA 1.616 63.822 62.300 -0.155 0.000 1.083 22 V CB -1.339 30.218 31.823 -0.442 0.000 0.692 22 V HN 0.663 nan 8.190 nan 0.000 0.468 23 S N 1.413 117.027 115.700 -0.143 0.000 2.461 23 S HA -0.016 4.474 4.470 0.034 0.000 0.228 23 S C 1.593 176.086 174.600 -0.178 0.000 1.005 23 S CA 1.104 59.228 58.200 -0.126 0.000 0.942 23 S CB -0.066 63.076 63.200 -0.097 0.000 0.776 23 S HN 1.219 nan 8.310 nan 0.000 0.514 24 V N -2.372 117.361 119.914 -0.301 0.000 3.477 24 V HA 0.697 4.837 4.120 0.034 0.000 0.297 24 V C 2.129 178.132 176.094 -0.153 0.000 1.433 24 V CA 0.035 62.172 62.300 -0.272 0.000 1.052 24 V CB -0.700 30.834 31.823 -0.481 0.000 0.895 24 V HN 0.391 nan 8.190 nan 0.000 0.438 25 A N 1.768 124.544 122.820 -0.073 0.000 1.948 25 A HA -0.226 4.114 4.320 0.034 0.000 0.220 25 A C 1.948 179.549 177.584 0.029 0.000 1.177 25 A CA 2.371 54.399 52.037 -0.015 0.000 0.636 25 A CB -0.845 18.228 19.000 0.121 0.000 0.815 25 A HN 0.608 nan 8.150 nan 0.000 0.449 26 N N -0.182 118.538 118.700 0.034 0.000 2.585 26 N HA -0.103 4.658 4.740 0.034 0.000 0.188 26 N C 1.137 176.668 175.510 0.036 0.000 1.102 26 N CA 0.870 53.948 53.050 0.047 0.000 0.920 26 N CB -0.094 38.410 38.487 0.027 0.000 0.963 26 N HN 0.535 nan 8.380 nan 0.000 0.447 27 Q N 0.136 119.939 119.800 0.005 0.000 2.408 27 Q HA 0.221 4.582 4.340 0.034 0.000 0.205 27 Q C 0.523 176.530 176.000 0.013 0.000 0.919 27 Q CA 0.081 55.883 55.803 -0.001 0.000 0.932 27 Q CB 0.656 29.377 28.738 -0.029 0.000 1.058 27 Q HN 0.400 nan 8.270 nan 0.000 0.517 28 I N 3.250 123.838 120.570 0.030 0.000 2.312 28 I HA 0.172 4.362 4.170 0.034 0.000 0.291 28 I C -2.147 174.099 176.117 0.215 0.000 1.031 28 I CA -1.991 59.340 61.300 0.053 0.000 1.293 28 I CB 0.912 38.830 38.000 -0.137 0.000 1.403 28 I HN -0.229 nan 8.210 nan 0.000 0.484 29 P HA -0.031 nan 4.420 nan 0.000 0.268 29 P C -0.375 177.041 177.300 0.194 0.000 1.205 29 P CA -0.312 62.859 63.100 0.118 0.000 0.771 29 P CB 0.399 32.130 31.700 0.052 0.000 0.858 30 Q N 2.011 121.835 119.800 0.040 0.000 2.333 30 Q HA 0.276 4.637 4.340 0.034 0.000 0.299 30 Q C 0.448 176.466 176.000 0.030 0.000 1.067 30 Q CA 1.513 57.258 55.803 -0.098 0.000 0.943 30 Q CB -0.015 28.604 28.738 -0.200 0.000 1.233 30 Q HN 0.787 nan 8.270 nan 0.000 0.401 31 G N 3.118 111.971 108.800 0.090 0.000 2.356 31 G HA2 0.010 3.990 3.960 0.034 0.000 0.266 31 G HA3 0.010 3.990 3.960 0.034 0.000 0.266 31 G C -1.541 173.454 174.900 0.157 0.000 1.312 31 G CA -0.898 44.250 45.100 0.080 0.000 0.922 31 G HN 0.494 nan 8.290 nan 0.000 0.480 32 K N -0.107 120.348 120.400 0.091 0.000 2.258 32 K HA 0.587 4.928 4.320 0.034 0.000 0.284 32 K C -0.919 175.939 176.600 0.430 0.000 1.051 32 K CA -0.242 56.138 56.287 0.154 0.000 0.923 32 K CB 1.443 33.804 32.500 -0.232 0.000 1.046 32 K HN 0.223 nan 8.250 nan 0.000 0.474 33 I N 3.446 124.280 120.570 0.440 0.000 2.433 33 I HA 0.238 4.429 4.170 0.034 0.000 0.292 33 I C -1.085 175.168 176.117 0.227 0.000 1.001 33 I CA -0.768 60.704 61.300 0.287 0.000 1.119 33 I CB 1.620 39.628 38.000 0.013 0.000 1.289 33 I HN 0.410 nan 8.210 nan 0.000 0.438 34 L N 7.222 128.385 121.223 -0.100 0.000 2.305 34 L HA 0.571 4.931 4.340 0.034 0.000 0.284 34 L C -1.036 175.690 176.870 -0.240 0.000 1.013 34 L CA 0.015 54.590 54.840 -0.441 0.000 0.819 34 L CB 0.983 42.314 42.059 -1.214 0.000 1.227 34 L HN 0.637 nan 8.230 nan 0.000 0.417 35 C N 6.189 125.395 119.300 -0.156 0.000 2.255 35 C HA 0.470 4.951 4.460 0.034 0.000 0.326 35 C C 0.283 175.200 174.990 -0.122 0.000 1.258 35 C CA -1.071 57.879 59.018 -0.113 0.000 1.676 35 C CB -0.271 27.431 27.740 -0.064 0.000 2.314 35 C HN 0.681 nan 8.230 nan 0.000 0.509 36 L N 3.849 125.010 121.223 -0.104 0.000 2.360 36 L HA 0.355 4.715 4.340 0.034 0.000 0.276 36 L C 1.191 178.018 176.870 -0.071 0.000 1.121 36 L CA 0.050 54.835 54.840 -0.092 0.000 0.845 36 L CB 0.353 42.400 42.059 -0.021 0.000 1.143 36 L HN 0.927 nan 8.230 nan 0.000 0.452 37 A N 2.521 125.286 122.820 -0.091 0.000 2.462 37 A HA -0.233 4.108 4.320 0.034 0.000 0.294 37 A C 1.326 178.893 177.584 -0.028 0.000 1.461 37 A CA 1.267 53.272 52.037 -0.054 0.000 0.765 37 A CB -1.331 17.658 19.000 -0.019 0.000 1.071 37 A HN 0.996 nan 8.150 nan 0.000 0.401 38 E N -0.209 119.968 120.200 -0.038 0.000 2.481 38 E HA 0.346 4.717 4.350 0.034 0.000 0.195 38 E C 1.694 178.294 176.600 -0.001 0.000 1.047 38 E CA 1.089 57.481 56.400 -0.014 0.000 0.867 38 E CB -0.430 29.259 29.700 -0.019 0.000 0.858 38 E HN 1.742 nan 8.360 nan 0.000 0.513 39 G N 1.533 110.329 108.800 -0.008 0.000 2.985 39 G HA2 -0.595 3.386 3.960 0.034 0.000 0.362 39 G HA3 -0.595 3.386 3.960 0.034 0.000 0.362 39 G C 1.073 175.977 174.900 0.006 0.000 1.381 39 G CA 1.374 46.474 45.100 -0.001 0.000 1.360 39 G HN 0.480 nan 8.290 nan 0.000 0.810 40 E N 0.168 120.375 120.200 0.012 0.000 2.124 40 E HA -0.109 4.261 4.350 0.034 0.000 0.244 40 E C 2.074 178.685 176.600 0.018 0.000 1.019 40 E CA 2.561 58.969 56.400 0.014 0.000 0.941 40 E CB -0.672 29.038 29.700 0.017 0.000 0.851 40 E HN 1.738 nan 8.360 nan 0.000 0.537 41 G N -1.104 107.711 108.800 0.025 0.000 2.370 41 G HA2 -0.168 3.812 3.960 0.034 0.000 0.174 41 G HA3 -0.168 3.812 3.960 0.034 0.000 0.174 41 G C 0.760 175.689 174.900 0.050 0.000 1.002 41 G CA 0.418 45.538 45.100 0.033 0.000 0.730 41 G HN 0.151 nan 8.290 nan 0.000 0.497 42 R N 0.341 120.870 120.500 0.048 0.000 2.090 42 R HA 0.067 4.427 4.340 0.034 0.000 0.228 42 R C 2.355 178.720 176.300 0.109 0.000 1.110 42 R CA 1.630 57.768 56.100 0.063 0.000 0.973 42 R CB -0.137 30.182 30.300 0.032 0.000 0.869 42 R HN 0.371 nan 8.270 nan 0.000 0.440 43 N N 0.106 118.863 118.700 0.094 0.000 2.207 43 N HA -0.069 4.692 4.740 0.034 0.000 0.182 43 N C 1.555 177.165 175.510 0.167 0.000 1.020 43 N CA 1.253 54.391 53.050 0.146 0.000 0.858 43 N CB -0.189 38.343 38.487 0.074 0.000 0.991 43 N HN 0.184 nan 8.380 nan 0.000 0.427 44 A N 0.924 123.798 122.820 0.090 0.000 1.877 44 A HA -0.129 4.212 4.320 0.034 0.000 0.216 44 A C 2.621 180.246 177.584 0.068 0.000 1.186 44 A CA 1.263 53.337 52.037 0.061 0.000 0.620 44 A CB -0.993 18.033 19.000 0.042 0.000 0.822 44 A HN 0.416 nan 8.150 nan 0.000 0.443 45 C N -1.736 117.615 119.300 0.085 0.000 2.435 45 C HA -0.023 4.457 4.460 0.034 0.000 0.279 45 C C 2.421 177.466 174.990 0.091 0.000 1.321 45 C CA 0.736 59.799 59.018 0.076 0.000 1.752 45 C CB -1.699 26.087 27.740 0.077 0.000 1.959 45 C HN 0.701 nan 8.230 nan 0.000 0.500 46 F N 1.804 121.766 119.950 0.019 0.000 2.102 46 F HA -0.085 4.467 4.527 0.041 0.000 0.298 46 F C 1.995 177.820 175.800 0.042 0.000 1.105 46 F CA 1.557 59.569 58.000 0.020 0.000 1.239 46 F CB -0.621 38.380 39.000 0.003 0.000 0.991 46 F HN 0.115 nan 8.300 nan 0.000 0.474 47 L N 0.185 121.209 121.223 -0.331 0.000 2.056 47 L HA -0.106 4.254 4.340 0.034 0.000 0.207 47 L C 2.856 179.681 176.870 -0.075 0.000 1.078 47 L CA 1.114 55.743 54.840 -0.352 0.000 0.749 47 L CB -1.317 40.630 42.059 -0.187 0.000 0.901 47 L HN 0.244 nan 8.230 nan 0.000 0.433 48 A N 0.230 123.037 122.820 -0.020 0.000 2.024 48 A HA -0.217 4.123 4.320 0.034 0.000 0.220 48 A C 2.476 180.044 177.584 -0.027 0.000 1.164 48 A CA 1.917 53.967 52.037 0.022 0.000 0.643 48 A CB -0.648 18.369 19.000 0.029 0.000 0.806 48 A HN 0.535 nan 8.150 nan 0.000 0.451 49 S N -1.192 114.461 115.700 -0.077 0.000 2.515 49 S HA 0.038 4.528 4.470 0.034 0.000 0.231 49 S C 1.283 175.818 174.600 -0.110 0.000 0.987 49 S CA 1.050 59.205 58.200 -0.075 0.000 0.936 49 S CB -0.259 62.913 63.200 -0.047 0.000 0.766 49 S HN 0.222 nan 8.310 nan 0.000 0.528 50 L N 1.068 122.203 121.223 -0.146 0.000 2.567 50 L HA 0.445 4.806 4.340 0.034 0.000 0.225 50 L C 1.828 178.569 176.870 -0.216 0.000 1.119 50 L CA 0.935 55.691 54.840 -0.141 0.000 0.871 50 L CB -0.297 41.719 42.059 -0.071 0.000 1.036 50 L HN 0.591 nan 8.230 nan 0.000 0.459 51 G N -2.656 106.034 108.800 -0.183 0.000 2.168 51 G HA2 -0.261 3.719 3.960 0.034 0.000 0.197 51 G HA3 -0.261 3.719 3.960 0.034 0.000 0.197 51 G C 0.008 174.727 174.900 -0.302 0.000 0.997 51 G CA -0.516 44.436 45.100 -0.248 0.000 0.658 51 G HN 0.168 nan 8.290 nan 0.000 0.513 52 Y N 0.363 120.621 120.300 -0.071 0.000 2.326 52 Y HA 0.570 5.141 4.550 0.035 0.000 0.324 52 Y C 0.909 176.800 175.900 -0.015 0.000 1.291 52 Y CA -0.443 57.632 58.100 -0.041 0.000 1.348 52 Y CB 0.940 39.374 38.460 -0.043 0.000 1.294 52 Y HN 0.145 nan 8.280 nan 0.000 0.525 53 E N 1.610 121.921 120.200 0.184 0.000 2.103 53 E HA 0.411 4.782 4.350 0.034 0.000 0.254 53 E C -1.682 175.028 176.600 0.184 0.000 0.940 53 E CA -0.340 56.135 56.400 0.125 0.000 0.771 53 E CB 0.261 30.001 29.700 0.067 0.000 1.153 53 E HN 0.422 nan 8.360 nan 0.000 0.428 54 V N 3.409 123.420 119.914 0.162 0.000 2.509 54 V HA 0.277 4.417 4.120 0.034 0.000 0.284 54 V C 0.300 176.496 176.094 0.170 0.000 1.047 54 V CA -0.461 61.938 62.300 0.166 0.000 0.952 54 V CB 1.721 33.602 31.823 0.096 0.000 0.988 54 V HN 0.599 nan 8.190 nan 0.000 0.469 55 T N 4.202 118.876 114.554 0.199 0.000 2.842 55 T HA 0.553 4.923 4.350 0.034 0.000 0.308 55 T C 0.075 174.802 174.700 0.046 0.000 1.041 55 T CA -0.191 62.009 62.100 0.168 0.000 0.964 55 T CB 1.087 70.151 68.868 0.325 0.000 0.972 55 T HN 0.906 nan 8.240 nan 0.000 0.460 56 A N 3.776 126.613 122.820 0.029 0.000 2.310 56 A HA 0.601 4.941 4.320 0.034 0.000 0.300 56 A C 0.065 177.618 177.584 -0.052 0.000 1.269 56 A CA -0.435 51.593 52.037 -0.016 0.000 0.909 56 A CB 0.107 19.108 19.000 0.002 0.000 1.144 56 A HN 0.666 nan 8.150 nan 0.000 0.540 57 V N 3.799 123.641 119.914 -0.120 0.000 2.370 57 V HA 0.485 4.626 4.120 0.034 0.000 0.283 57 V C -0.440 175.546 176.094 -0.180 0.000 1.023 57 V CA -0.228 61.945 62.300 -0.212 0.000 0.857 57 V CB 1.228 32.788 31.823 -0.438 0.000 0.985 57 V HN 1.014 nan 8.190 nan 0.000 0.443 58 D N 1.999 122.315 120.400 -0.140 0.000 2.602 58 D HA 0.377 5.038 4.640 0.034 0.000 0.236 58 D C 0.523 176.776 176.300 -0.079 0.000 1.209 58 D CA -0.489 53.454 54.000 -0.094 0.000 0.831 58 D CB 1.963 42.732 40.800 -0.050 0.000 1.478 58 D HN 0.336 nan 8.370 nan 0.000 0.438 59 Q N 0.130 119.898 119.800 -0.053 0.000 2.302 59 Q HA 0.088 4.448 4.340 0.034 0.000 0.202 59 Q C 0.339 176.330 176.000 -0.015 0.000 0.936 59 Q CA 0.217 56.000 55.803 -0.033 0.000 0.886 59 Q CB -0.439 28.286 28.738 -0.022 0.000 0.986 59 Q HN 0.319 nan 8.270 nan 0.000 0.487 60 S N 0.637 116.331 115.700 -0.011 0.000 2.439 60 S HA 0.319 4.810 4.470 0.034 0.000 0.282 60 S C 0.583 175.182 174.600 -0.002 0.000 1.170 60 S CA -0.441 57.757 58.200 -0.003 0.000 1.054 60 S CB 1.468 64.669 63.200 0.001 0.000 0.956 60 S HN 0.119 nan 8.310 nan 0.000 0.490 61 S N 2.941 118.642 115.700 0.002 0.000 2.442 61 S HA -0.098 4.393 4.470 0.034 0.000 0.236 61 S C 1.717 176.320 174.600 0.005 0.000 1.007 61 S CA 0.891 59.093 58.200 0.004 0.000 0.965 61 S CB -0.319 62.885 63.200 0.007 0.000 0.773 61 S HN 0.750 nan 8.310 nan 0.000 0.504 62 V N 1.663 121.580 119.914 0.005 0.000 2.548 62 V HA 0.000 4.141 4.120 0.034 0.000 0.249 62 V C 2.032 178.129 176.094 0.006 0.000 1.055 62 V CA 1.950 64.254 62.300 0.006 0.000 1.065 62 V CB -0.765 31.062 31.823 0.006 0.000 0.681 62 V HN 0.506 nan 8.190 nan 0.000 0.462 63 G N -0.483 108.319 108.800 0.004 0.000 2.395 63 G HA2 -0.100 3.880 3.960 0.034 0.000 0.214 63 G HA3 -0.100 3.880 3.960 0.034 0.000 0.214 63 G C 1.493 176.396 174.900 0.004 0.000 1.177 63 G CA 0.788 45.891 45.100 0.004 0.000 0.794 63 G HN 0.488 nan 8.290 nan 0.000 0.532 64 L N 0.862 122.086 121.223 0.002 0.000 2.127 64 L HA -0.082 4.278 4.340 0.034 0.000 0.211 64 L C 3.328 180.204 176.870 0.010 0.000 1.089 64 L CA 0.975 55.818 54.840 0.003 0.000 0.757 64 L CB -0.302 41.757 42.059 0.000 0.000 0.899 64 L HN 0.317 nan 8.230 nan 0.000 0.434 65 A N -0.208 122.618 122.820 0.009 0.000 1.929 65 A HA -0.200 4.141 4.320 0.034 0.000 0.216 65 A C 2.287 179.878 177.584 0.012 0.000 1.176 65 A CA 1.553 53.597 52.037 0.011 0.000 0.628 65 A CB -0.253 18.753 19.000 0.010 0.000 0.816 65 A HN 0.178 nan 8.150 nan 0.000 0.444 66 K N -0.049 120.358 120.400 0.011 0.000 2.296 66 K HA 0.233 4.574 4.320 0.034 0.000 0.200 66 K C 1.821 178.430 176.600 0.015 0.000 1.048 66 K CA 1.060 57.355 56.287 0.012 0.000 0.966 66 K CB -0.342 32.164 32.500 0.010 0.000 0.754 66 K HN 0.325 nan 8.250 nan 0.000 0.466 67 A N 0.841 123.670 122.820 0.015 0.000 1.897 67 A HA -0.092 4.248 4.320 0.034 0.000 0.215 67 A C 1.777 179.375 177.584 0.022 0.000 1.181 67 A CA 1.184 53.233 52.037 0.019 0.000 0.620 67 A CB -0.294 18.717 19.000 0.017 0.000 0.821 67 A HN 0.088 nan 8.150 nan 0.000 0.443 68 K N -0.314 120.098 120.400 0.020 0.000 2.026 68 K HA -0.110 4.230 4.320 0.034 0.000 0.208 68 K C 2.144 178.757 176.600 0.020 0.000 1.048 68 K CA 1.161 57.461 56.287 0.021 0.000 0.929 68 K CB -0.381 32.130 32.500 0.020 0.000 0.713 68 K HN 0.427 nan 8.250 nan 0.000 0.439 69 Q N 0.656 120.467 119.800 0.018 0.000 2.084 69 Q HA -0.124 4.236 4.340 0.034 0.000 0.202 69 Q C 2.157 178.168 176.000 0.019 0.000 0.978 69 Q CA 0.900 56.713 55.803 0.017 0.000 0.844 69 Q CB -0.399 28.348 28.738 0.014 0.000 0.898 69 Q HN 0.184 nan 8.270 nan 0.000 0.426 70 L N 0.492 121.727 121.223 0.021 0.000 2.093 70 L HA -0.062 4.299 4.340 0.034 0.000 0.208 70 L C 2.058 178.945 176.870 0.028 0.000 1.085 70 L CA 2.007 56.862 54.840 0.025 0.000 0.755 70 L CB -0.821 41.255 42.059 0.028 0.000 0.904 70 L HN 0.107 nan 8.230 nan 0.000 0.435 71 A N -1.123 121.714 122.820 0.028 0.000 1.877 71 A HA -0.249 4.091 4.320 0.034 0.000 0.216 71 A C 2.207 179.805 177.584 0.023 0.000 1.186 71 A CA 1.758 53.812 52.037 0.028 0.000 0.620 71 A CB -0.605 18.412 19.000 0.029 0.000 0.822 71 A HN 0.634 nan 8.150 nan 0.000 0.443 72 Q N -0.619 119.193 119.800 0.020 0.000 2.181 72 Q HA -0.214 4.146 4.340 0.034 0.000 0.205 72 Q C 1.888 177.897 176.000 0.016 0.000 0.980 72 Q CA 1.722 57.535 55.803 0.017 0.000 0.862 72 Q CB -0.147 28.600 28.738 0.015 0.000 0.905 72 Q HN 0.805 nan 8.270 nan 0.000 0.429 73 E N 0.399 120.609 120.200 0.018 0.000 2.122 73 E HA -0.097 4.274 4.350 0.034 0.000 0.190 73 E C 1.640 178.252 176.600 0.020 0.000 0.977 73 E CA 0.501 56.912 56.400 0.017 0.000 0.820 73 E CB 0.064 29.775 29.700 0.018 0.000 0.770 73 E HN 0.087 nan 8.360 nan 0.000 0.462 74 K N 0.218 120.633 120.400 0.024 0.000 2.486 74 K HA -0.018 4.323 4.320 0.034 0.000 0.194 74 K C 0.606 177.219 176.600 0.022 0.000 1.033 74 K CA 0.669 56.973 56.287 0.028 0.000 1.004 74 K CB 0.171 32.694 32.500 0.039 0.000 0.798 74 K HN 0.225 nan 8.250 nan 0.000 0.495 75 G N 1.025 109.835 108.800 0.018 0.000 2.225 75 G HA2 -0.211 3.770 3.960 0.034 0.000 0.264 75 G HA3 -0.211 3.770 3.960 0.034 0.000 0.264 75 G C -0.309 174.598 174.900 0.010 0.000 1.060 75 G CA 0.302 45.409 45.100 0.012 0.000 0.833 75 G HN 0.335 nan 8.290 nan 0.000 0.498 76 V N -2.944 116.978 119.914 0.014 0.000 2.448 76 V HA 0.731 4.872 4.120 0.034 0.000 0.295 76 V C 0.753 176.857 176.094 0.017 0.000 1.025 76 V CA -0.816 61.492 62.300 0.013 0.000 0.859 76 V CB 1.894 33.728 31.823 0.018 0.000 0.988 76 V HN 0.251 nan 8.190 nan 0.000 0.431 77 K N 4.067 124.475 120.400 0.013 0.000 2.911 77 K HA 0.366 4.707 4.320 0.034 0.000 0.239 77 K C -0.611 176.003 176.600 0.024 0.000 1.090 77 K CA -0.192 56.105 56.287 0.016 0.000 1.225 77 K CB 0.039 32.544 32.500 0.010 0.000 1.087 77 K HN 0.681 nan 8.250 nan 0.000 0.464 78 I N 1.880 122.468 120.570 0.031 0.000 2.476 78 I HA 0.123 4.313 4.170 0.034 0.000 0.281 78 I C -0.525 175.621 176.117 0.049 0.000 1.040 78 I CA -0.344 60.982 61.300 0.044 0.000 1.094 78 I CB 1.587 39.617 38.000 0.051 0.000 1.219 78 I HN 0.137 nan 8.210 nan 0.000 0.450 79 T N -0.294 114.291 114.554 0.052 0.000 4.943 79 T HA 0.045 4.416 4.350 0.034 0.000 0.292 79 T C 0.134 174.866 174.700 0.054 0.000 0.915 79 T CA -0.478 61.652 62.100 0.050 0.000 0.891 79 T CB -0.619 68.272 68.868 0.038 0.000 0.819 79 T HN 0.380 nan 8.240 nan 0.000 0.387 80 T N 3.625 118.223 114.554 0.073 0.000 2.734 80 T HA 0.317 4.688 4.350 0.034 0.000 0.269 80 T C 1.404 176.148 174.700 0.074 0.000 0.964 80 T CA -0.137 62.012 62.100 0.083 0.000 1.226 80 T CB -0.311 68.630 68.868 0.121 0.000 0.910 80 T HN 0.661 nan 8.240 nan 0.000 0.534 81 V N 1.964 121.909 119.914 0.052 0.000 3.611 81 V HA 0.565 4.706 4.120 0.034 0.000 0.296 81 V C 0.266 176.381 176.094 0.035 0.000 1.091 81 V CA -0.481 61.838 62.300 0.031 0.000 1.103 81 V CB 0.883 32.719 31.823 0.023 0.000 1.157 81 V HN 0.712 nan 8.190 nan 0.000 0.471 82 Q N -0.716 119.084 119.800 -0.001 0.000 2.778 82 Q HA 0.568 4.928 4.340 0.034 0.000 0.395 82 Q C -0.211 175.771 176.000 -0.030 0.000 0.645 82 Q CA 0.176 55.975 55.803 -0.007 0.000 0.925 82 Q CB 1.386 30.069 28.738 -0.091 0.000 1.101 82 Q HN 0.979 nan 8.270 nan 0.000 0.445 83 S N -0.482 115.175 115.700 -0.072 0.000 3.565 83 S HA 0.505 4.996 4.470 0.034 0.000 0.242 83 S C -0.696 173.832 174.600 -0.119 0.000 1.023 83 S CA -0.162 58.009 58.200 -0.049 0.000 1.300 83 S CB -0.105 63.112 63.200 0.030 0.000 1.198 83 S HN 0.735 nan 8.310 nan 0.000 0.697 84 N N -0.249 118.412 118.700 -0.064 0.000 2.405 84 N HA 0.359 5.119 4.740 0.034 0.000 0.269 84 N C 0.072 175.521 175.510 -0.102 0.000 1.249 84 N CA -0.389 52.620 53.050 -0.069 0.000 0.974 84 N CB 0.021 38.504 38.487 -0.007 0.000 1.204 84 N HN 0.252 nan 8.380 nan 0.000 0.565 85 L N -0.738 120.454 121.223 -0.052 0.000 2.463 85 L HA 0.398 4.759 4.340 0.034 0.000 0.219 85 L C 2.308 179.248 176.870 0.118 0.000 1.088 85 L CA 0.816 55.663 54.840 0.013 0.000 0.849 85 L CB -1.220 40.839 42.059 -0.001 0.000 1.012 85 L HN 0.850 nan 8.230 nan 0.000 0.468 86 A N -0.232 122.635 122.820 0.078 0.000 1.873 86 A HA -0.309 4.032 4.320 0.034 0.000 0.219 86 A C 1.540 179.186 177.584 0.103 0.000 1.269 86 A CA 2.436 54.518 52.037 0.076 0.000 0.671 86 A CB -0.744 18.289 19.000 0.055 0.000 0.842 86 A HN 0.365 nan 8.150 nan 0.000 0.460 87 D N -1.716 118.755 120.400 0.120 0.000 3.179 87 D HA 0.381 5.041 4.640 0.034 0.000 0.267 87 D C -1.093 175.319 176.300 0.187 0.000 1.348 87 D CA -0.432 53.639 54.000 0.118 0.000 0.897 87 D CB -0.540 40.311 40.800 0.085 0.000 1.062 87 D HN 0.116 nan 8.370 nan 0.000 0.494 88 F N 1.758 121.725 119.950 0.028 0.000 2.469 88 F HA 0.395 4.942 4.527 0.034 0.000 0.332 88 F C -0.700 175.122 175.800 0.037 0.000 1.103 88 F CA -0.916 57.103 58.000 0.031 0.000 0.979 88 F CB 1.189 40.204 39.000 0.024 0.000 1.137 88 F HN -0.015 nan 8.300 nan 0.000 0.463 89 D N 6.509 126.542 120.400 -0.612 0.000 2.819 89 D HA 0.350 5.011 4.640 0.034 0.000 0.232 89 D C -1.213 174.746 176.300 -0.568 0.000 1.160 89 D CA -0.458 53.303 54.000 -0.399 0.000 0.858 89 D CB 2.516 43.208 40.800 -0.181 0.000 1.610 89 D HN 0.439 nan 8.370 nan 0.000 0.481 90 I N -0.971 119.450 120.570 -0.247 0.000 2.493 90 I HA 0.438 4.629 4.170 0.034 0.000 0.298 90 I C 0.522 176.691 176.117 0.087 0.000 0.998 90 I CA -1.177 60.091 61.300 -0.052 0.000 1.137 90 I CB 1.312 39.340 38.000 0.047 0.000 1.310 90 I HN 0.288 nan 8.210 nan 0.000 0.445 91 V N 2.760 122.774 119.914 0.167 0.000 2.673 91 V HA 0.492 4.632 4.120 0.034 0.000 0.303 91 V C 1.012 177.174 176.094 0.114 0.000 1.046 91 V CA -0.509 61.848 62.300 0.095 0.000 1.126 91 V CB -0.187 31.659 31.823 0.038 0.000 0.934 91 V HN 1.044 nan 8.190 nan 0.000 0.487 92 A N 3.055 125.907 122.820 0.053 0.000 2.483 92 A HA 0.357 4.697 4.320 0.034 0.000 0.238 92 A C 0.838 178.430 177.584 0.013 0.000 1.070 92 A CA 0.540 52.601 52.037 0.039 0.000 0.770 92 A CB -0.550 18.460 19.000 0.017 0.000 1.008 92 A HN 1.795 nan 8.150 nan 0.000 0.497 93 D N -0.079 120.324 120.400 0.006 0.000 2.740 93 D HA -0.084 4.576 4.640 0.034 0.000 0.231 93 D C 0.513 176.771 176.300 -0.070 0.000 1.194 93 D CA 1.611 55.595 54.000 -0.026 0.000 0.673 93 D CB -0.966 39.819 40.800 -0.025 0.000 0.995 93 D HN 1.001 nan 8.370 nan 0.000 0.411 94 A N 0.556 123.315 122.820 -0.102 0.000 2.606 94 A HA 0.384 4.725 4.320 0.034 0.000 0.230 94 A C -0.197 177.037 177.584 -0.582 0.000 1.279 94 A CA -0.425 51.398 52.037 -0.358 0.000 1.010 94 A CB 0.344 19.057 19.000 -0.478 0.000 1.271 94 A HN 0.249 nan 8.150 nan 0.000 0.584 95 W N 0.240 121.533 121.300 -0.012 0.000 2.632 95 W HA 0.593 5.274 4.660 0.034 0.000 0.328 95 W C 0.581 177.095 176.519 -0.009 0.000 1.044 95 W CA -0.481 56.865 57.345 0.002 0.000 1.225 95 W CB 1.232 30.703 29.460 0.018 0.000 1.396 95 W HN 0.012 nan 8.180 nan 0.000 0.499 96 E N 1.486 121.814 120.200 0.212 0.000 2.385 96 E HA 0.177 4.547 4.350 0.034 0.000 0.194 96 E C 0.600 177.275 176.600 0.124 0.000 1.013 96 E CA 0.326 56.804 56.400 0.129 0.000 0.866 96 E CB 0.635 30.411 29.700 0.126 0.000 0.832 96 E HN 0.570 nan 8.360 nan 0.000 0.500 97 G N 0.521 109.426 108.800 0.174 0.000 2.755 97 G HA2 0.567 4.547 3.960 0.034 0.000 0.297 97 G HA3 0.567 4.547 3.960 0.034 0.000 0.297 97 G C -1.266 173.675 174.900 0.069 0.000 1.441 97 G CA -0.661 44.486 45.100 0.078 0.000 0.964 97 G HN -0.024 nan 8.290 nan 0.000 0.540 98 I N 1.884 122.470 120.570 0.026 0.000 2.497 98 I HA 0.372 4.563 4.170 0.034 0.000 0.284 98 I C -0.067 175.996 176.117 -0.090 0.000 1.060 98 I CA -1.192 60.094 61.300 -0.023 0.000 1.071 98 I CB 2.104 40.143 38.000 0.066 0.000 1.216 98 I HN 0.455 nan 8.210 nan 0.000 0.442 99 V N 2.804 122.626 119.914 -0.154 0.000 2.435 99 V HA 0.682 4.822 4.120 0.034 0.000 0.290 99 V C -0.182 175.793 176.094 -0.198 0.000 1.030 99 V CA -0.138 62.024 62.300 -0.229 0.000 0.881 99 V CB 1.755 33.477 31.823 -0.168 0.000 0.983 99 V HN 0.741 nan 8.190 nan 0.000 0.445 100 S N 6.063 121.591 115.700 -0.286 0.000 2.653 100 S HA 0.614 5.104 4.470 0.034 0.000 0.272 100 S C -0.732 173.729 174.600 -0.232 0.000 1.221 100 S CA -0.590 57.499 58.200 -0.186 0.000 1.149 100 S CB -0.059 63.077 63.200 -0.108 0.000 1.029 100 S HN 0.748 nan 8.310 nan 0.000 0.481 101 I N 4.872 125.339 120.570 -0.172 0.000 2.328 101 I HA 0.404 4.594 4.170 0.034 0.000 0.287 101 I C -0.468 175.573 176.117 -0.127 0.000 1.012 101 I CA -0.721 60.450 61.300 -0.214 0.000 1.195 101 I CB 0.377 38.337 38.000 -0.068 0.000 1.350 101 I HN 0.694 nan 8.210 nan 0.000 0.464 102 F N 3.902 123.716 119.950 -0.227 0.000 3.067 102 F HA -0.272 4.272 4.527 0.027 0.000 0.279 102 F C 0.736 176.414 175.800 -0.203 0.000 0.945 102 F CA 0.230 58.077 58.000 -0.256 0.000 0.948 102 F CB -1.387 37.537 39.000 -0.128 0.000 0.898 102 F HN 0.521 nan 8.300 nan 0.000 0.746 103 C N 2.840 122.027 119.300 -0.188 0.000 2.170 103 C HA 0.402 4.883 4.460 0.034 0.000 0.339 103 C C 0.506 175.425 174.990 -0.118 0.000 1.056 103 C CA -0.561 58.420 59.018 -0.063 0.000 1.535 103 C CB -0.837 26.891 27.740 -0.021 0.000 1.785 103 C HN 0.349 nan 8.230 nan 0.000 0.440 104 H N 4.912 124.063 119.070 0.134 0.000 2.527 104 H HA 0.577 5.152 4.556 0.032 0.000 0.321 104 H C -0.311 175.065 175.328 0.079 0.000 1.087 104 H CA 0.244 56.365 56.048 0.122 0.000 1.337 104 H CB 1.194 31.052 29.762 0.161 0.000 1.440 104 H HN 0.615 nan 8.280 nan 0.000 0.490 105 L N 4.528 125.846 121.223 0.159 0.000 2.376 105 L HA 0.383 4.744 4.340 0.034 0.000 0.258 105 L C -2.327 174.567 176.870 0.040 0.000 1.013 105 L CA -2.191 52.693 54.840 0.073 0.000 0.822 105 L CB 2.905 44.974 42.059 0.018 0.000 1.388 105 L HN 0.416 nan 8.230 nan 0.000 0.413 106 P HA 0.112 nan 4.420 nan 0.000 0.272 106 P C 0.141 177.422 177.300 -0.032 0.000 1.230 106 P CA -0.205 62.896 63.100 0.002 0.000 0.788 106 P CB 1.086 32.788 31.700 0.003 0.000 0.949 107 S N 1.099 116.781 115.700 -0.030 0.000 2.380 107 S HA -0.190 4.300 4.470 0.034 0.000 0.229 107 S C 2.075 176.636 174.600 -0.064 0.000 1.043 107 S CA 2.057 60.226 58.200 -0.052 0.000 1.038 107 S CB -0.982 62.201 63.200 -0.029 0.000 0.872 107 S HN 0.713 nan 8.310 nan 0.000 0.456 108 S N 0.794 116.471 115.700 -0.039 0.000 2.400 108 S HA -0.017 4.474 4.470 0.034 0.000 0.232 108 S C 1.719 176.295 174.600 -0.041 0.000 1.025 108 S CA 1.024 59.205 58.200 -0.032 0.000 0.993 108 S CB -0.322 62.869 63.200 -0.016 0.000 0.808 108 S HN 0.525 nan 8.310 nan 0.000 0.478 109 L N 0.394 121.587 121.223 -0.050 0.000 2.209 109 L HA 0.162 4.523 4.340 0.034 0.000 0.207 109 L C 2.613 179.411 176.870 -0.120 0.000 1.094 109 L CA 0.665 55.475 54.840 -0.051 0.000 0.790 109 L CB -0.221 41.823 42.059 -0.025 0.000 0.932 109 L HN 0.235 nan 8.230 nan 0.000 0.447 110 R N -0.652 119.711 120.500 -0.228 0.000 2.115 110 R HA -0.156 4.205 4.340 0.034 0.000 0.230 110 R C 2.143 178.229 176.300 -0.356 0.000 1.111 110 R CA 1.172 56.951 56.100 -0.535 0.000 0.976 110 R CB -0.267 29.591 30.300 -0.736 0.000 0.870 110 R HN 0.507 nan 8.270 nan 0.000 0.445 111 Q N 0.287 119.984 119.800 -0.171 0.000 2.226 111 Q HA -0.230 4.131 4.340 0.034 0.000 0.204 111 Q C 1.947 177.933 176.000 -0.023 0.000 0.975 111 Q CA 1.482 57.244 55.803 -0.069 0.000 0.866 111 Q CB 0.142 28.855 28.738 -0.041 0.000 0.915 111 Q HN 0.283 nan 8.270 nan 0.000 0.440 112 Q N -0.436 119.348 119.800 -0.026 0.000 2.134 112 Q HA -0.065 4.296 4.340 0.034 0.000 0.195 112 Q C 1.756 177.786 176.000 0.050 0.000 0.958 112 Q CA 0.471 56.282 55.803 0.015 0.000 0.840 112 Q CB 0.090 28.837 28.738 0.014 0.000 0.918 112 Q HN 0.253 nan 8.270 nan 0.000 0.467 113 L N -0.589 120.664 121.223 0.051 0.000 1.973 113 L HA -0.137 4.223 4.340 0.034 0.000 0.208 113 L C 1.739 178.763 176.870 0.256 0.000 1.073 113 L CA 1.769 56.695 54.840 0.143 0.000 0.746 113 L CB -0.917 41.237 42.059 0.158 0.000 0.891 113 L HN 0.294 nan 8.230 nan 0.000 0.433 114 Y N 0.121 120.428 120.300 0.012 0.000 2.132 114 Y HA -0.209 4.362 4.550 0.035 0.000 0.280 114 Y C -0.146 175.746 175.900 -0.012 0.000 1.193 114 Y CA 1.475 59.553 58.100 -0.038 0.000 1.157 114 Y CB -2.626 35.802 38.460 -0.053 0.000 0.966 114 Y HN 0.324 nan 8.280 nan 0.000 0.511 115 P HA -0.128 nan 4.420 nan 0.000 0.218 115 P C 1.253 178.640 177.300 0.144 0.000 1.149 115 P CA 2.087 65.270 63.100 0.137 0.000 0.817 115 P CB -0.035 31.722 31.700 0.095 0.000 0.785 116 K N -1.103 119.368 120.400 0.118 0.000 2.228 116 K HA 0.012 4.353 4.320 0.034 0.000 0.202 116 K C 1.850 178.496 176.600 0.077 0.000 1.051 116 K CA 0.637 56.977 56.287 0.088 0.000 0.960 116 K CB -0.495 32.046 32.500 0.068 0.000 0.743 116 K HN -0.004 nan 8.250 nan 0.000 0.458 117 V N 0.664 120.622 119.914 0.074 0.000 2.323 117 V HA -0.249 3.891 4.120 0.034 0.000 0.244 117 V C 1.992 178.079 176.094 -0.012 0.000 1.041 117 V CA 1.551 63.854 62.300 0.006 0.000 1.025 117 V CB -0.457 31.301 31.823 -0.109 0.000 0.656 117 V HN 0.258 nan 8.190 nan 0.000 0.451 118 Y N 1.246 121.470 120.300 -0.126 0.000 2.128 118 Y HA -0.313 4.257 4.550 0.033 0.000 0.284 118 Y C 2.596 178.475 175.900 -0.034 0.000 1.154 118 Y CA 2.142 60.173 58.100 -0.115 0.000 1.149 118 Y CB -0.335 38.065 38.460 -0.101 0.000 0.976 118 Y HN 0.325 nan 8.280 nan 0.000 0.505 119 Q N -0.893 118.885 119.800 -0.037 0.000 2.224 119 Q HA -0.066 4.294 4.340 0.034 0.000 0.203 119 Q C 2.406 178.378 176.000 -0.048 0.000 0.970 119 Q CA 0.945 56.695 55.803 -0.087 0.000 0.865 119 Q CB -0.392 28.373 28.738 0.046 0.000 0.922 119 Q HN 0.649 nan 8.270 nan 0.000 0.445 120 G N 0.382 109.200 108.800 0.030 0.000 2.484 120 G HA2 -0.084 3.897 3.960 0.034 0.000 0.218 120 G HA3 -0.084 3.897 3.960 0.034 0.000 0.218 120 G C 0.396 175.416 174.900 0.201 0.000 1.130 120 G CA -0.020 45.182 45.100 0.171 0.000 0.784 120 G HN 0.077 nan 8.290 nan 0.000 0.543 121 L N 1.357 122.602 121.223 0.037 0.000 2.367 121 L HA 0.317 4.678 4.340 0.034 0.000 0.275 121 L C 0.469 177.299 176.870 -0.067 0.000 1.129 121 L CA -0.329 54.519 54.840 0.014 0.000 0.839 121 L CB 1.079 43.098 42.059 -0.068 0.000 1.133 121 L HN 0.070 nan 8.230 nan 0.000 0.453 122 K N 5.075 125.457 120.400 -0.030 0.000 2.168 122 K HA 0.298 4.638 4.320 0.034 0.000 0.258 122 K C -2.278 174.245 176.600 -0.129 0.000 1.010 122 K CA -1.581 54.658 56.287 -0.079 0.000 0.929 122 K CB -0.013 32.452 32.500 -0.058 0.000 0.998 122 K HN 0.374 nan 8.250 nan 0.000 0.479 123 P HA -0.078 nan 4.420 nan 0.000 0.264 123 P C 0.502 177.705 177.300 -0.161 0.000 1.193 123 P CA 1.075 64.019 63.100 -0.260 0.000 0.763 123 P CB 0.495 31.910 31.700 -0.476 0.000 0.810 124 G N 2.003 110.726 108.800 -0.129 0.000 2.199 124 G HA2 -0.176 3.805 3.960 0.034 0.000 0.254 124 G HA3 -0.176 3.805 3.960 0.034 0.000 0.254 124 G C 0.660 175.530 174.900 -0.051 0.000 0.982 124 G CA -0.157 44.895 45.100 -0.080 0.000 0.632 124 G HN 0.877 nan 8.290 nan 0.000 0.529 125 G N -0.697 108.072 108.800 -0.051 0.000 2.606 125 G HA2 0.685 4.665 3.960 0.034 0.000 0.252 125 G HA3 0.685 4.665 3.960 0.034 0.000 0.252 125 G C 0.249 175.143 174.900 -0.010 0.000 1.206 125 G CA 0.571 45.665 45.100 -0.010 0.000 0.861 125 G HN 1.640 nan 8.290 nan 0.000 0.561 126 V N -1.676 118.248 119.914 0.017 0.000 3.001 126 V HA 0.845 4.985 4.120 0.034 0.000 0.314 126 V C -1.090 175.056 176.094 0.088 0.000 1.099 126 V CA -1.433 60.882 62.300 0.025 0.000 0.989 126 V CB 1.916 33.736 31.823 -0.006 0.000 1.040 126 V HN 0.699 nan 8.190 nan 0.000 0.434 127 F N 4.220 124.132 119.950 -0.063 0.000 2.477 127 F HA 0.776 5.327 4.527 0.039 0.000 0.335 127 F C -0.683 175.126 175.800 0.016 0.000 1.130 127 F CA -0.830 57.143 58.000 -0.046 0.000 0.948 127 F CB 1.411 40.370 39.000 -0.067 0.000 1.154 127 F HN 0.823 nan 8.300 nan 0.000 0.439 128 I N 8.479 128.702 120.570 -0.579 0.000 2.474 128 I HA 0.640 4.830 4.170 0.034 0.000 0.294 128 I C -2.107 173.632 176.117 -0.630 0.000 1.005 128 I CA -0.853 60.208 61.300 -0.399 0.000 1.113 128 I CB 1.709 39.583 38.000 -0.209 0.000 1.289 128 I HN 0.802 nan 8.210 nan 0.000 0.436 129 L N 6.968 127.982 121.223 -0.348 0.000 2.409 129 L HA 0.656 5.016 4.340 0.034 0.000 0.262 129 L C -1.490 175.222 176.870 -0.263 0.000 0.992 129 L CA -0.284 54.343 54.840 -0.356 0.000 0.817 129 L CB 1.834 43.711 42.059 -0.303 0.000 1.350 129 L HN 0.633 nan 8.230 nan 0.000 0.411 130 E N 2.372 122.330 120.200 -0.403 0.000 2.311 130 E HA 0.654 5.025 4.350 0.034 0.000 0.281 130 E C -1.390 174.643 176.600 -0.944 0.000 0.905 130 E CA -0.316 55.718 56.400 -0.610 0.000 0.778 130 E CB 2.242 31.634 29.700 -0.515 0.000 1.240 130 E HN 0.889 nan 8.360 nan 0.000 0.410 131 G N 1.824 110.121 108.800 -0.839 0.000 2.550 131 G HA2 0.467 4.448 3.960 0.034 0.000 0.293 131 G HA3 0.467 4.448 3.960 0.034 0.000 0.293 131 G C -1.428 173.356 174.900 -0.192 0.000 1.402 131 G CA -0.778 43.876 45.100 -0.744 0.000 0.784 131 G HN 0.212 nan 8.290 nan 0.000 0.482 132 F N 1.207 121.425 119.950 0.447 0.000 2.429 132 F HA 0.581 5.131 4.527 0.038 0.000 0.348 132 F C 1.197 177.099 175.800 0.170 0.000 1.109 132 F CA 0.325 58.501 58.000 0.293 0.000 1.232 132 F CB 1.327 40.451 39.000 0.206 0.000 1.157 132 F HN 0.591 nan 8.300 nan 0.000 0.564 133 A N 5.277 128.286 122.820 0.315 0.000 2.271 133 A HA 0.443 4.783 4.320 0.034 0.000 0.288 133 A C -1.464 176.208 177.584 0.147 0.000 1.094 133 A CA -1.321 50.821 52.037 0.174 0.000 0.828 133 A CB 0.055 19.129 19.000 0.123 0.000 1.091 133 A HN 0.555 nan 8.150 nan 0.000 0.493 134 P HA -0.205 nan 4.420 nan 0.000 0.216 134 P C 0.704 178.019 177.300 0.025 0.000 1.150 134 P CA 1.481 64.606 63.100 0.042 0.000 0.837 134 P CB -0.005 31.709 31.700 0.023 0.000 0.786 135 E N 0.461 120.687 120.200 0.045 0.000 2.472 135 E HA -0.198 4.173 4.350 0.034 0.000 0.200 135 E C 1.902 178.517 176.600 0.024 0.000 1.046 135 E CA 0.650 57.059 56.400 0.015 0.000 0.871 135 E CB -0.707 29.020 29.700 0.046 0.000 0.806 135 E HN 0.252 nan 8.360 nan 0.000 0.533 136 Q N 1.322 121.192 119.800 0.117 0.000 2.291 136 Q HA -0.046 4.314 4.340 0.034 0.000 0.206 136 Q C 2.002 177.992 176.000 -0.016 0.000 0.976 136 Q CA 0.780 56.689 55.803 0.177 0.000 0.875 136 Q CB -0.432 28.356 28.738 0.083 0.000 0.927 136 Q HN 0.412 nan 8.270 nan 0.000 0.450 137 L N -0.089 121.083 121.223 -0.086 0.000 2.265 137 L HA -0.195 4.165 4.340 0.034 0.000 0.215 137 L C 1.979 178.746 176.870 -0.171 0.000 1.117 137 L CA 1.215 55.982 54.840 -0.122 0.000 0.782 137 L CB -0.285 41.714 42.059 -0.099 0.000 0.914 137 L HN 0.340 nan 8.230 nan 0.000 0.441 138 Q N -1.424 118.201 119.800 -0.291 0.000 2.472 138 Q HA -0.018 4.343 4.340 0.034 0.000 0.208 138 Q C -0.475 175.219 176.000 -0.509 0.000 0.958 138 Q CA 0.530 56.077 55.803 -0.427 0.000 0.932 138 Q CB 0.128 28.521 28.738 -0.576 0.000 1.007 138 Q HN 0.373 nan 8.270 nan 0.000 0.508 139 Y N -0.071 120.186 120.300 -0.071 0.000 2.534 139 Y HA 0.285 4.859 4.550 0.041 0.000 0.329 139 Y C 0.817 176.657 175.900 -0.101 0.000 1.154 139 Y CA -1.437 56.620 58.100 -0.072 0.000 1.192 139 Y CB 0.803 39.226 38.460 -0.062 0.000 1.275 139 Y HN -0.055 nan 8.280 nan 0.000 0.491 140 N N -0.305 118.453 118.700 0.097 0.000 2.282 140 N HA 0.025 4.786 4.740 0.034 0.000 0.240 140 N C 0.386 175.884 175.510 -0.020 0.000 1.182 140 N CA 0.243 53.295 53.050 0.003 0.000 0.874 140 N CB 0.231 38.718 38.487 0.000 0.000 1.126 140 N HN 0.718 nan 8.380 nan 0.000 0.516 141 T N -2.277 112.263 114.554 -0.022 0.000 3.188 141 T HA 0.462 4.832 4.350 0.034 0.000 0.250 141 T C 0.925 175.561 174.700 -0.107 0.000 1.077 141 T CA 0.038 62.110 62.100 -0.047 0.000 0.967 141 T CB 0.341 69.195 68.868 -0.024 0.000 1.006 141 T HN 0.320 nan 8.240 nan 0.000 0.552 142 G N -0.788 107.885 108.800 -0.211 0.000 2.371 142 G HA2 0.471 4.451 3.960 0.034 0.000 0.663 142 G HA3 0.471 4.451 3.960 0.034 0.000 0.663 142 G C -0.079 174.419 174.900 -0.669 0.000 1.311 142 G CA -0.386 44.542 45.100 -0.287 0.000 0.985 142 G HN 1.783 nan 8.290 nan 0.000 0.566 143 G N -0.728 107.799 108.800 -0.454 0.000 2.663 143 G HA2 0.440 4.421 3.960 0.034 0.000 0.686 143 G HA3 0.440 4.421 3.960 0.034 0.000 0.686 143 G C -1.820 172.929 174.900 -0.251 0.000 1.288 143 G CA 0.364 45.188 45.100 -0.461 0.000 0.836 143 G HN 1.576 nan 8.290 nan 0.000 0.584 144 P HA 0.299 nan 4.420 nan 0.000 0.274 144 P C 0.653 177.872 177.300 -0.135 0.000 1.237 144 P CA -0.254 62.772 63.100 -0.124 0.000 0.793 144 P CB 1.124 32.769 31.700 -0.092 0.000 0.977 145 K N -0.170 120.176 120.400 -0.090 0.000 2.262 145 K HA 0.045 4.385 4.320 0.034 0.000 0.200 145 K C 0.383 176.945 176.600 -0.063 0.000 1.049 145 K CA 0.159 56.398 56.287 -0.081 0.000 0.979 145 K CB -0.158 32.304 32.500 -0.063 0.000 0.773 145 K HN 0.197 nan 8.250 nan 0.000 0.474 146 D N 1.325 121.696 120.400 -0.048 0.000 2.358 146 D HA -0.018 4.642 4.640 0.034 0.000 0.258 146 D C 0.648 176.929 176.300 -0.031 0.000 1.223 146 D CA -0.351 53.629 54.000 -0.033 0.000 0.886 146 D CB 1.165 41.954 40.800 -0.019 0.000 1.120 146 D HN 0.090 nan 8.370 nan 0.000 0.482 147 L N 3.948 125.155 121.223 -0.027 0.000 2.353 147 L HA -0.079 4.281 4.340 0.034 0.000 0.220 147 L C 1.420 178.288 176.870 -0.003 0.000 1.133 147 L CA 1.571 56.400 54.840 -0.018 0.000 0.798 147 L CB -0.544 41.504 42.059 -0.018 0.000 0.922 147 L HN 0.553 nan 8.230 nan 0.000 0.445 148 D N -1.390 119.008 120.400 -0.003 0.000 2.264 148 D HA -0.165 4.495 4.640 0.034 0.000 0.208 148 D C 1.701 178.014 176.300 0.021 0.000 0.966 148 D CA 0.907 54.910 54.000 0.005 0.000 0.864 148 D CB 0.129 40.929 40.800 0.000 0.000 0.933 148 D HN 0.341 nan 8.370 nan 0.000 0.499 149 L N -0.272 120.968 121.223 0.028 0.000 2.607 149 L HA 0.269 4.629 4.340 0.034 0.000 0.228 149 L C 0.322 177.258 176.870 0.110 0.000 1.123 149 L CA 0.275 55.159 54.840 0.074 0.000 0.890 149 L CB 0.394 42.493 42.059 0.066 0.000 1.103 149 L HN 0.057 nan 8.230 nan 0.000 0.468 150 L N 2.136 123.394 121.223 0.057 0.000 2.825 150 L HA 0.337 4.697 4.340 0.034 0.000 0.236 150 L C -2.194 174.721 176.870 0.075 0.000 1.301 150 L CA -1.326 53.558 54.840 0.075 0.000 0.977 150 L CB 0.300 42.367 42.059 0.014 0.000 1.300 150 L HN -0.048 nan 8.230 nan 0.000 0.486 151 P HA 0.101 nan 4.420 nan 0.000 0.272 151 P C -0.514 176.815 177.300 0.049 0.000 1.223 151 P CA -0.247 62.886 63.100 0.056 0.000 0.784 151 P CB 1.112 32.847 31.700 0.057 0.000 0.923 152 K N 1.390 121.803 120.400 0.021 0.000 2.230 152 K HA 0.077 4.417 4.320 0.034 0.000 0.253 152 K C 1.458 178.045 176.600 -0.021 0.000 1.008 152 K CA -0.479 55.809 56.287 0.002 0.000 0.910 152 K CB 0.160 32.654 32.500 -0.010 0.000 0.994 152 K HN 0.412 nan 8.250 nan 0.000 0.495 153 L N 1.411 122.604 121.223 -0.050 0.000 2.079 153 L HA -0.246 4.114 4.340 0.034 0.000 0.210 153 L C 1.806 178.581 176.870 -0.160 0.000 1.081 153 L CA 1.771 56.545 54.840 -0.110 0.000 0.752 153 L CB -0.058 41.927 42.059 -0.124 0.000 0.896 153 L HN 0.642 nan 8.230 nan 0.000 0.433 154 E N -1.087 119.041 120.200 -0.120 0.000 2.208 154 E HA -0.149 4.222 4.350 0.034 0.000 0.193 154 E C 1.918 178.464 176.600 -0.090 0.000 0.988 154 E CA 1.494 57.818 56.400 -0.126 0.000 0.828 154 E CB -0.014 29.637 29.700 -0.080 0.000 0.763 154 E HN 0.500 nan 8.360 nan 0.000 0.478 155 T N 1.284 115.808 114.554 -0.049 0.000 2.857 155 T HA -0.062 4.309 4.350 0.034 0.000 0.266 155 T C 1.903 176.611 174.700 0.012 0.000 1.048 155 T CA 0.685 62.777 62.100 -0.012 0.000 1.139 155 T CB -0.094 68.776 68.868 0.003 0.000 0.874 155 T HN 0.065 nan 8.240 nan 0.000 0.455 156 L N 0.753 121.980 121.223 0.007 0.000 2.017 156 L HA -0.123 4.238 4.340 0.034 0.000 0.208 156 L C 2.916 179.794 176.870 0.013 0.000 1.073 156 L CA 1.365 56.256 54.840 0.085 0.000 0.745 156 L CB -0.596 41.508 42.059 0.076 0.000 0.894 156 L HN 0.260 nan 8.230 nan 0.000 0.432 157 Q N -0.323 119.349 119.800 -0.214 0.000 2.135 157 Q HA -0.214 4.147 4.340 0.034 0.000 0.204 157 Q C 2.356 178.397 176.000 0.068 0.000 0.981 157 Q CA 1.929 57.534 55.803 -0.330 0.000 0.856 157 Q CB -0.207 28.124 28.738 -0.678 0.000 0.902 157 Q HN 0.609 nan 8.270 nan 0.000 0.425 158 S N -0.152 115.564 115.700 0.026 0.000 2.515 158 S HA -0.086 4.405 4.470 0.034 0.000 0.231 158 S C 1.286 175.931 174.600 0.075 0.000 0.987 158 S CA 0.682 58.916 58.200 0.055 0.000 0.936 158 S CB 0.071 63.284 63.200 0.022 0.000 0.766 158 S HN 0.304 nan 8.310 nan 0.000 0.528 159 E N 0.124 120.398 120.200 0.123 0.000 2.474 159 E HA 0.299 4.670 4.350 0.034 0.000 0.194 159 E C -0.064 176.614 176.600 0.130 0.000 1.041 159 E CA 0.235 56.734 56.400 0.164 0.000 0.874 159 E CB 0.199 30.088 29.700 0.315 0.000 0.914 159 E HN 0.516 nan 8.360 nan 0.000 0.498 160 L N 0.359 121.655 121.223 0.122 0.000 2.928 160 L HA 0.177 4.538 4.340 0.034 0.000 0.318 160 L C -1.855 175.051 176.870 0.060 0.000 1.305 160 L CA -0.756 54.090 54.840 0.011 0.000 0.756 160 L CB 1.073 43.140 42.059 0.014 0.000 1.155 160 L HN -0.074 nan 8.230 nan 0.000 0.561 161 P HA -0.211 nan 4.420 nan 0.000 0.218 161 P C 1.053 178.338 177.300 -0.025 0.000 1.150 161 P CA 1.452 64.586 63.100 0.056 0.000 0.841 161 P CB 0.325 32.020 31.700 -0.009 0.000 0.784 162 S N -1.123 114.443 115.700 -0.224 0.000 2.593 162 S HA 0.095 4.585 4.470 0.034 0.000 0.217 162 S C 0.866 175.415 174.600 -0.085 0.000 0.966 162 S CA -0.282 57.826 58.200 -0.153 0.000 0.914 162 S CB -0.488 62.590 63.200 -0.203 0.000 0.776 162 S HN 0.014 nan 8.310 nan 0.000 0.523 163 L N 2.763 123.851 121.223 -0.225 0.000 2.418 163 L HA 0.289 4.650 4.340 0.034 0.000 0.265 163 L C 0.477 176.978 176.870 -0.616 0.000 1.143 163 L CA -0.055 54.521 54.840 -0.441 0.000 0.809 163 L CB 0.383 41.946 42.059 -0.828 0.000 1.124 163 L HN 0.117 nan 8.230 nan 0.000 0.456 164 N N 2.513 120.931 118.700 -0.470 0.000 2.439 164 N HA 0.137 4.897 4.740 0.034 0.000 0.249 164 N C -1.389 173.918 175.510 -0.338 0.000 1.003 164 N CA -0.614 52.261 53.050 -0.292 0.000 0.942 164 N CB 0.445 38.859 38.487 -0.122 0.000 1.115 164 N HN 0.443 nan 8.380 nan 0.000 0.505 165 W N 5.502 126.835 121.300 0.056 0.000 2.497 165 W HA 0.239 4.917 4.660 0.029 0.000 0.354 165 W C 1.052 177.605 176.519 0.057 0.000 1.111 165 W CA -0.718 56.665 57.345 0.063 0.000 1.510 165 W CB 0.389 29.882 29.460 0.054 0.000 1.466 165 W HN 0.479 nan 8.180 nan 0.000 0.409 166 L N 3.075 124.426 121.223 0.213 0.000 2.217 166 L HA 0.074 4.434 4.340 0.034 0.000 0.211 166 L C 0.738 177.715 176.870 0.178 0.000 1.107 166 L CA 0.972 55.903 54.840 0.151 0.000 0.783 166 L CB -0.289 41.825 42.059 0.092 0.000 0.919 166 L HN 0.306 nan 8.230 nan 0.000 0.442 167 I N -0.680 120.036 120.570 0.243 0.000 2.692 167 I HA 0.512 4.702 4.170 0.034 0.000 0.293 167 I C -0.946 175.287 176.117 0.193 0.000 1.200 167 I CA -0.536 60.891 61.300 0.212 0.000 1.036 167 I CB 2.236 40.397 38.000 0.268 0.000 1.258 167 I HN -0.225 nan 8.210 nan 0.000 0.421 168 A N 4.809 127.678 122.820 0.083 0.000 2.684 168 A HA 0.648 4.988 4.320 0.034 0.000 0.289 168 A C -1.522 176.029 177.584 -0.055 0.000 1.139 168 A CA -0.671 51.352 52.037 -0.023 0.000 0.793 168 A CB 0.593 19.549 19.000 -0.074 0.000 1.334 168 A HN 0.620 nan 8.150 nan 0.000 0.408 169 N N 1.770 120.407 118.700 -0.104 0.000 2.314 169 N HA 0.405 5.165 4.740 0.034 0.000 0.304 169 N C -1.271 174.168 175.510 -0.117 0.000 1.073 169 N CA -0.579 52.410 53.050 -0.103 0.000 0.822 169 N CB 1.732 40.148 38.487 -0.119 0.000 1.280 169 N HN 0.577 nan 8.380 nan 0.000 0.489 170 N N 1.842 120.497 118.700 -0.075 0.000 2.479 170 N HA 0.424 5.184 4.740 0.034 0.000 0.261 170 N C -1.191 174.296 175.510 -0.037 0.000 0.979 170 N CA -0.236 52.781 53.050 -0.054 0.000 0.930 170 N CB 1.257 39.724 38.487 -0.033 0.000 1.172 170 N HN 0.391 nan 8.380 nan 0.000 0.499 171 L N 1.662 122.864 121.223 -0.036 0.000 2.346 171 L HA 0.575 4.936 4.340 0.034 0.000 0.274 171 L C 0.051 176.928 176.870 0.012 0.000 1.007 171 L CA -0.664 54.163 54.840 -0.021 0.000 0.818 171 L CB 2.112 44.143 42.059 -0.047 0.000 1.284 171 L HN 0.236 nan 8.230 nan 0.000 0.424 172 E N 2.548 122.758 120.200 0.017 0.000 2.278 172 E HA 0.430 4.801 4.350 0.034 0.000 0.272 172 E C -1.402 175.198 176.600 0.001 0.000 0.890 172 E CA -0.822 55.599 56.400 0.035 0.000 0.770 172 E CB 3.089 32.843 29.700 0.089 0.000 1.212 172 E HN 0.553 nan 8.360 nan 0.000 0.415 173 R N 1.834 122.299 120.500 -0.058 0.000 2.628 173 R HA 0.679 5.040 4.340 0.034 0.000 0.288 173 R C -1.009 175.218 176.300 -0.122 0.000 0.980 173 R CA -0.777 55.284 56.100 -0.065 0.000 0.891 173 R CB 1.635 31.898 30.300 -0.061 0.000 1.188 173 R HN 0.417 nan 8.270 nan 0.000 0.450 185 A N 1.348 123.817 122.820 -0.584 0.000 2.567 185 A HA 0.807 5.148 4.320 0.034 0.000 0.291 185 A C -1.850 175.619 177.584 -0.192 0.000 1.048 185 A CA -0.551 51.241 52.037 -0.408 0.000 0.661 185 A CB 1.243 20.273 19.000 0.051 0.000 1.288 185 A HN 1.266 nan 8.150 nan 0.000 0.424 186 A N 0.870 123.770 122.820 0.133 0.000 2.291 186 A HA 0.764 5.104 4.320 0.034 0.000 0.311 186 A C -0.753 176.980 177.584 0.248 0.000 1.224 186 A CA -0.250 51.920 52.037 0.222 0.000 0.821 186 A CB 0.054 19.256 19.000 0.338 0.000 1.172 186 A HN 1.018 nan 8.150 nan 0.000 0.494 187 L N 2.815 124.108 121.223 0.116 0.000 2.333 187 L HA 0.723 5.083 4.340 0.034 0.000 0.263 187 L C -0.436 176.403 176.870 -0.052 0.000 1.014 187 L CA -0.847 54.016 54.840 0.039 0.000 0.820 187 L CB 2.203 44.238 42.059 -0.039 0.000 1.352 187 L HN 0.740 nan 8.230 nan 0.000 0.421 188 I N -0.783 119.711 120.570 -0.126 0.000 2.509 188 I HA 0.602 4.792 4.170 0.034 0.000 0.293 188 I C -1.285 174.639 176.117 -0.322 0.000 1.020 188 I CA -0.613 60.585 61.300 -0.170 0.000 1.088 188 I CB 2.020 39.959 38.000 -0.102 0.000 1.267 188 I HN 0.630 nan 8.210 nan 0.000 0.430 189 Q N 5.982 125.551 119.800 -0.386 0.000 2.337 189 Q HA 0.735 5.095 4.340 0.034 0.000 0.270 189 Q C -1.521 174.252 176.000 -0.378 0.000 1.043 189 Q CA -0.735 54.667 55.803 -0.668 0.000 0.794 189 Q CB 3.460 31.493 28.738 -1.175 0.000 1.281 189 Q HN 0.642 nan 8.270 nan 0.000 0.446 190 L N 2.786 123.895 121.223 -0.189 0.000 2.422 190 L HA 0.584 4.944 4.340 0.034 0.000 0.264 190 L C -1.462 175.613 176.870 0.343 0.000 0.984 190 L CA -1.018 53.892 54.840 0.116 0.000 0.819 190 L CB 2.175 44.307 42.059 0.121 0.000 1.330 190 L HN 0.437 nan 8.230 nan 0.000 0.410 191 L N 2.430 123.914 121.223 0.434 0.000 2.427 191 L HA 0.771 5.132 4.340 0.034 0.000 0.264 191 L C -0.411 176.662 176.870 0.338 0.000 0.989 191 L CA 0.067 55.101 54.840 0.324 0.000 0.865 191 L CB 1.480 43.678 42.059 0.231 0.000 1.209 191 L HN 0.517 nan 8.230 nan 0.000 0.430 192 G N 3.849 112.798 108.800 0.248 0.000 2.416 192 G HA2 0.509 4.490 3.960 0.034 0.000 0.324 192 G HA3 0.509 4.490 3.960 0.034 0.000 0.324 192 G C -1.535 173.263 174.900 -0.170 0.000 1.194 192 G CA -0.434 44.534 45.100 -0.219 0.000 0.922 192 G HN 0.697 nan 8.290 nan 0.000 0.467 193 Q N 1.978 121.648 119.800 -0.217 0.000 2.316 193 Q HA 0.364 4.724 4.340 0.034 0.000 0.264 193 Q C -0.596 175.313 176.000 -0.152 0.000 0.987 193 Q CA -0.792 54.934 55.803 -0.129 0.000 0.852 193 Q CB 1.728 30.421 28.738 -0.075 0.000 1.287 193 Q HN 0.485 nan 8.270 nan 0.000 0.448 194 K N 4.512 124.841 120.400 -0.118 0.000 2.322 194 K HA 0.223 4.564 4.320 0.034 0.000 0.283 194 K C -0.252 176.286 176.600 -0.103 0.000 1.042 194 K CA -0.316 55.903 56.287 -0.113 0.000 0.958 194 K CB 0.492 32.883 32.500 -0.182 0.000 0.984 194 K HN 0.647 nan 8.250 nan 0.000 0.473 195 L N 3.345 124.528 121.223 -0.066 0.000 2.482 195 L HA 0.014 4.375 4.340 0.034 0.000 0.273 195 L C 0.818 177.624 176.870 -0.106 0.000 1.228 195 L CA -0.063 54.743 54.840 -0.056 0.000 0.827 195 L CB 0.223 42.280 42.059 -0.004 0.000 1.099 195 L HN 0.635 nan 8.230 nan 0.000 0.494 196 E N 0.426 120.573 120.200 -0.089 0.000 2.349 196 E HA 0.223 4.594 4.350 0.034 0.000 0.265 196 E C -0.237 176.333 176.600 -0.051 0.000 1.064 196 E CA -0.463 55.859 56.400 -0.131 0.000 0.886 196 E CB 0.632 30.292 29.700 -0.068 0.000 1.036 196 E HN 0.308 nan 8.360 nan 0.000 0.413 197 H N 0.000 119.061 119.070 -0.015 0.000 2.539 197 H HA 0.000 4.577 4.556 0.035 0.000 0.296 197 H CA 0.000 56.042 56.048 -0.010 0.000 1.023 197 H CB 0.000 29.754 29.762 -0.013 0.000 1.292 197 H HN 0.000 nan 8.280 nan 0.000 0.496