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 1z8k_1_B DATA FIRST_RESID 20 DATA SEQUENCE KVQELSVYEI NELDRHSPKI LKNAFSLXFG LGDLVPFTNK LYTGDLKKRV DATA SEQUENCE GITAGLCVVI EHVPEKKGER FEATYSFYFG DYGHLSVQGP YLTYEDSFLA DATA SEQUENCE ITGGAGIFEG AYGQVKLQQL VYPTKLFYTF YLKGLANDLP LELTGTPVPP DATA SEQUENCE SKDIEPAPEA KALEPSGVIS NYTN 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 20 K HA 0.000 nan 4.320 nan 0.000 0.191 20 K C 0.000 176.576 176.600 -0.041 0.000 0.988 20 K CA 0.000 56.277 56.287 -0.017 0.000 0.838 20 K CB 0.000 32.492 32.500 -0.014 0.000 1.064 21 V N 2.441 122.343 119.914 -0.021 0.000 2.498 21 V HA 0.218 4.338 4.120 0.001 0.000 0.279 21 V C -0.393 175.696 176.094 -0.008 0.000 1.048 21 V CA -0.229 62.064 62.300 -0.012 0.000 0.967 21 V CB 1.200 33.054 31.823 0.052 0.000 0.988 21 V HN 0.640 nan 8.190 nan 0.000 0.473 22 Q N 3.802 123.582 119.800 -0.033 0.000 2.348 22 Q HA 0.386 4.727 4.340 0.001 0.000 0.265 22 Q C -0.631 175.341 176.000 -0.048 0.000 0.998 22 Q CA -0.393 55.385 55.803 -0.042 0.000 0.831 22 Q CB 2.146 30.840 28.738 -0.075 0.000 1.251 22 Q HN 0.682 nan 8.270 nan 0.000 0.456 23 E N 2.174 122.351 120.200 -0.039 0.000 2.316 23 E HA 0.247 4.597 4.350 0.001 0.000 0.275 23 E C -0.992 175.548 176.600 -0.099 0.000 1.029 23 E CA -0.293 56.046 56.400 -0.103 0.000 0.871 23 E CB 0.905 30.562 29.700 -0.072 0.000 1.022 23 E HN 0.212 nan 8.360 nan 0.000 0.418 24 L N 2.194 123.343 121.223 -0.122 0.000 2.406 24 L HA 0.352 4.693 4.340 0.001 0.000 0.272 24 L C -1.114 175.732 176.870 -0.040 0.000 0.980 24 L CA -0.191 54.608 54.840 -0.068 0.000 0.831 24 L CB 2.049 44.038 42.059 -0.117 0.000 1.253 24 L HN 0.281 nan 8.230 nan 0.000 0.406 25 S N 3.642 119.323 115.700 -0.032 0.000 2.501 25 S HA 0.924 5.394 4.470 0.001 0.000 0.301 25 S C -0.839 173.768 174.600 0.012 0.000 1.096 25 S CA -0.452 57.656 58.200 -0.155 0.000 1.063 25 S CB 1.794 64.914 63.200 -0.134 0.000 1.042 25 S HN 0.708 nan 8.310 nan 0.000 0.494 26 V N 0.587 120.466 119.914 -0.059 0.000 3.114 26 V HA 0.675 4.796 4.120 0.001 0.000 0.308 26 V C -2.030 174.163 176.094 0.164 0.000 1.168 26 V CA -1.001 61.412 62.300 0.190 0.000 1.015 26 V CB 1.198 33.193 31.823 0.287 0.000 1.050 26 V HN 0.791 nan 8.190 nan 0.000 0.433 27 Y N 0.718 121.255 120.300 0.395 0.000 2.341 27 Y HA 0.614 5.164 4.550 0.001 0.000 0.337 27 Y C 0.370 176.511 175.900 0.402 0.000 1.014 27 Y CA -0.182 58.172 58.100 0.425 0.000 1.111 27 Y CB 1.853 40.525 38.460 0.353 0.000 1.194 27 Y HN 0.866 nan 8.280 nan 0.000 0.462 28 E N 4.580 125.104 120.200 0.540 0.000 2.156 28 E HA 0.470 4.820 4.350 0.001 0.000 0.279 28 E C -1.437 175.359 176.600 0.328 0.000 0.965 28 E CA -0.505 56.136 56.400 0.402 0.000 0.789 28 E CB 0.700 30.662 29.700 0.436 0.000 1.098 28 E HN 0.474 nan 8.360 nan 0.000 0.397 29 I N 3.931 124.674 120.570 0.289 0.000 2.466 29 I HA 0.207 4.377 4.170 0.001 0.000 0.289 29 I C -0.438 175.767 176.117 0.147 0.000 1.026 29 I CA -0.954 60.478 61.300 0.220 0.000 1.078 29 I CB 1.411 39.568 38.000 0.261 0.000 1.249 29 I HN 0.506 nan 8.210 nan 0.000 0.429 30 N N 5.174 123.923 118.700 0.081 0.000 2.437 30 N HA 0.178 4.919 4.740 0.001 0.000 0.243 30 N C 0.370 175.900 175.510 0.034 0.000 1.041 30 N CA 0.060 53.135 53.050 0.042 0.000 0.940 30 N CB 0.789 39.275 38.487 -0.001 0.000 1.133 30 N HN 0.499 nan 8.380 nan 0.000 0.506 31 E N 3.575 123.799 120.200 0.040 0.000 2.463 31 E HA 0.107 4.458 4.350 0.001 0.000 0.193 31 E C 0.161 176.759 176.600 -0.004 0.000 1.041 31 E CA -0.299 56.117 56.400 0.027 0.000 0.879 31 E CB 0.268 30.000 29.700 0.052 0.000 0.997 31 E HN 0.449 nan 8.360 nan 0.000 0.478 32 L N 1.650 122.864 121.223 -0.015 0.000 4.496 32 L HA -0.216 4.124 4.340 0.001 0.000 0.419 32 L C 0.183 177.008 176.870 -0.075 0.000 1.139 32 L CA 1.546 56.364 54.840 -0.037 0.000 0.975 32 L CB -1.746 40.295 42.059 -0.029 0.000 2.099 32 L HN 0.404 nan 8.230 nan 0.000 0.818 33 D N -1.708 118.641 120.400 -0.086 0.000 2.462 33 D HA 0.138 4.779 4.640 0.001 0.000 0.221 33 D C 1.149 177.317 176.300 -0.219 0.000 1.173 33 D CA -0.259 53.656 54.000 -0.142 0.000 0.831 33 D CB 0.124 40.878 40.800 -0.078 0.000 1.001 33 D HN 0.417 nan 8.370 nan 0.000 0.499 34 R N -0.287 120.095 120.500 -0.197 0.000 2.629 34 R HA 0.181 4.522 4.340 0.001 0.000 0.408 34 R C -0.426 175.843 176.300 -0.053 0.000 1.057 34 R CA -0.516 55.504 56.100 -0.134 0.000 1.119 34 R CB -0.299 29.986 30.300 -0.025 0.000 1.403 34 R HN 0.123 nan 8.270 nan 0.000 0.576 35 H N -1.345 117.728 119.070 0.004 0.000 2.958 35 H HA -0.183 4.374 4.556 0.001 0.000 0.274 35 H C -0.301 175.035 175.328 0.013 0.000 1.184 35 H CA 1.105 57.156 56.048 0.006 0.000 1.143 35 H CB -1.262 28.500 29.762 -0.000 0.000 1.297 35 H HN 0.116 nan 8.280 nan 0.000 0.356 36 S N 0.808 116.551 115.700 0.072 0.000 2.513 36 S HA 0.504 4.974 4.470 0.001 0.000 0.299 36 S C -2.427 172.198 174.600 0.043 0.000 1.087 36 S CA -1.502 56.741 58.200 0.073 0.000 1.012 36 S CB 1.543 64.788 63.200 0.075 0.000 1.044 36 S HN 0.147 nan 8.310 nan 0.000 0.485 37 P HA 0.350 nan 4.420 nan 0.000 0.276 37 P C -1.412 175.944 177.300 0.093 0.000 1.244 37 P CA -0.605 62.542 63.100 0.079 0.000 0.801 37 P CB 0.557 32.286 31.700 0.047 0.000 1.006 38 K N 2.091 122.554 120.400 0.106 0.000 2.293 38 K HA 0.445 4.766 4.320 0.001 0.000 0.267 38 K C -0.815 175.859 176.600 0.124 0.000 1.010 38 K CA -0.452 55.895 56.287 0.099 0.000 0.875 38 K CB -0.199 32.348 32.500 0.078 0.000 1.106 38 K HN 0.339 nan 8.250 nan 0.000 0.450 39 I N 6.324 126.974 120.570 0.133 0.000 2.304 39 I HA 0.230 4.400 4.170 0.001 0.000 0.291 39 I C -0.415 175.786 176.117 0.140 0.000 1.018 39 I CA -0.683 60.729 61.300 0.188 0.000 1.260 39 I CB 0.830 38.958 38.000 0.215 0.000 1.390 39 I HN 0.406 nan 8.210 nan 0.000 0.475 40 L N 6.966 128.279 121.223 0.150 0.000 2.268 40 L HA 0.353 4.693 4.340 0.001 0.000 0.289 40 L C -0.036 176.910 176.870 0.126 0.000 1.064 40 L CA -0.548 54.360 54.840 0.113 0.000 0.824 40 L CB 0.497 42.619 42.059 0.105 0.000 1.202 40 L HN 0.444 nan 8.230 nan 0.000 0.433 41 K N 3.215 123.666 120.400 0.085 0.000 2.281 41 K HA 0.294 4.614 4.320 0.001 0.000 0.272 41 K C 0.211 176.837 176.600 0.044 0.000 1.048 41 K CA -0.102 56.222 56.287 0.063 0.000 0.898 41 K CB 0.558 33.056 32.500 -0.002 0.000 1.128 41 K HN 0.391 nan 8.250 nan 0.000 0.460 42 N N 2.038 120.775 118.700 0.062 0.000 2.145 42 N HA 0.109 4.850 4.740 0.001 0.000 0.219 42 N C -0.375 175.170 175.510 0.058 0.000 1.266 42 N CA -0.122 52.963 53.050 0.057 0.000 0.902 42 N CB 0.896 39.429 38.487 0.076 0.000 1.078 42 N HN 0.515 nan 8.380 nan 0.000 0.513 43 A N 1.054 123.900 122.820 0.043 0.000 2.406 43 A HA 0.219 4.539 4.320 0.001 0.000 0.243 43 A C 1.249 178.830 177.584 -0.004 0.000 1.082 43 A CA -0.421 51.644 52.037 0.048 0.000 0.786 43 A CB -0.200 18.785 19.000 -0.025 0.000 1.029 43 A HN 0.287 nan 8.150 nan 0.000 0.495 44 F N 1.233 121.196 119.950 0.022 0.000 2.236 44 F HA -0.040 4.487 4.527 0.001 0.000 0.302 44 F C 0.996 176.796 175.800 -0.000 0.000 1.073 44 F CA 0.734 58.741 58.000 0.011 0.000 1.336 44 F CB -0.802 38.206 39.000 0.013 0.000 1.040 44 F HN 0.380 nan 8.300 nan 0.000 0.507 45 S N 0.687 115.740 115.700 -1.078 0.000 2.638 45 S HA 0.608 5.079 4.470 0.001 0.000 0.298 45 S C -0.226 174.113 174.600 -0.435 0.000 1.111 45 S CA -1.089 56.593 58.200 -0.865 0.000 1.027 45 S CB 1.765 64.221 63.200 -1.241 0.000 1.064 45 S HN 0.293 nan 8.310 nan 0.000 0.525 49 G N 1.079 109.970 108.800 0.152 0.000 2.600 49 G HA2 0.532 4.493 3.960 0.001 0.000 0.293 49 G HA3 0.532 4.493 3.960 0.001 0.000 0.293 49 G C -2.142 172.850 174.900 0.153 0.000 1.408 49 G CA -1.095 44.077 45.100 0.120 0.000 0.782 49 G HN 0.681 nan 8.290 nan 0.000 0.482 50 L N 0.943 122.287 121.223 0.202 0.000 2.578 50 L HA 0.403 4.743 4.340 0.001 0.000 0.279 50 L C 1.548 178.521 176.870 0.171 0.000 1.227 50 L CA 2.868 57.807 54.840 0.165 0.000 0.900 50 L CB 0.585 42.739 42.059 0.158 0.000 1.144 50 L HN 1.953 nan 8.230 nan 0.000 0.496 51 G N 2.378 111.262 108.800 0.139 0.000 2.339 51 G HA2 -0.204 3.757 3.960 0.001 0.000 0.209 51 G HA3 -0.204 3.757 3.960 0.001 0.000 0.209 51 G C 0.006 174.988 174.900 0.136 0.000 1.015 51 G CA 0.001 45.179 45.100 0.130 0.000 0.635 51 G HN 0.615 nan 8.290 nan 0.000 0.499 52 D N 1.186 121.685 120.400 0.164 0.000 2.304 52 D HA 0.616 5.256 4.640 0.001 0.000 0.250 52 D C 0.480 176.911 176.300 0.219 0.000 1.107 52 D CA 0.370 54.499 54.000 0.215 0.000 0.885 52 D CB 1.508 42.516 40.800 0.347 0.000 1.192 52 D HN 0.369 nan 8.370 nan 0.000 0.436 53 L N 0.981 122.333 121.223 0.216 0.000 2.381 53 L HA 0.521 4.861 4.340 0.001 0.000 0.268 53 L C -0.613 176.385 176.870 0.215 0.000 0.997 53 L CA -1.030 53.931 54.840 0.201 0.000 0.818 53 L CB 2.417 44.565 42.059 0.147 0.000 1.310 53 L HN 0.004 nan 8.230 nan 0.000 0.416 54 V N 2.530 122.566 119.914 0.203 0.000 2.454 54 V HA 0.266 4.386 4.120 0.001 0.000 0.267 54 V C -2.362 173.841 176.094 0.182 0.000 0.993 54 V CA -1.446 60.957 62.300 0.172 0.000 0.836 54 V CB 1.217 33.105 31.823 0.109 0.000 1.055 54 V HN 0.541 nan 8.190 nan 0.000 0.452 55 P HA 0.366 nan 4.420 nan 0.000 0.268 55 P C -0.752 176.635 177.300 0.146 0.000 1.205 55 P CA 0.215 63.373 63.100 0.095 0.000 0.771 55 P CB 0.353 32.073 31.700 0.034 0.000 0.858 56 F N -1.379 118.514 119.950 -0.096 0.000 2.686 56 F HA 0.803 5.330 4.527 0.001 0.000 0.311 56 F C -1.292 174.437 175.800 -0.118 0.000 1.128 56 F CA -0.899 57.028 58.000 -0.122 0.000 0.946 56 F CB 1.597 40.472 39.000 -0.207 0.000 1.336 56 F HN 0.282 nan 8.300 nan 0.000 0.457 57 T N 2.046 116.593 114.554 -0.011 0.000 3.395 57 T HA 0.450 4.800 4.350 0.001 0.000 0.330 57 T C -1.936 172.790 174.700 0.044 0.000 1.076 57 T CA -0.568 61.479 62.100 -0.089 0.000 1.070 57 T CB 0.647 69.438 68.868 -0.128 0.000 1.119 57 T HN 0.825 nan 8.240 nan 0.000 0.462 58 N N 2.851 121.590 118.700 0.065 0.000 2.531 58 N HA 0.556 5.296 4.740 0.001 0.000 0.290 58 N C -0.675 174.844 175.510 0.016 0.000 1.257 58 N CA -0.790 52.293 53.050 0.055 0.000 0.863 58 N CB 1.587 40.124 38.487 0.082 0.000 1.320 58 N HN 0.584 nan 8.380 nan 0.000 0.538 59 K N 0.322 120.738 120.400 0.026 0.000 2.118 59 K HA 0.451 4.771 4.320 0.001 0.000 0.264 59 K C -0.767 175.807 176.600 -0.044 0.000 1.000 59 K CA -0.518 55.737 56.287 -0.054 0.000 0.929 59 K CB 0.864 33.317 32.500 -0.078 0.000 1.021 59 K HN 0.213 nan 8.250 nan 0.000 0.463 60 L N 2.501 123.603 121.223 -0.202 0.000 2.385 60 L HA 0.431 4.772 4.340 0.001 0.000 0.273 60 L C -1.700 175.031 176.870 -0.232 0.000 0.990 60 L CA -0.406 54.379 54.840 -0.092 0.000 0.821 60 L CB 1.087 43.057 42.059 -0.149 0.000 1.279 60 L HN 0.515 nan 8.230 nan 0.000 0.412 61 Y N 0.612 120.997 120.300 0.141 0.000 2.570 61 Y HA 0.606 5.156 4.550 0.001 0.000 0.345 61 Y C 0.621 176.658 175.900 0.229 0.000 1.014 61 Y CA -0.684 57.509 58.100 0.156 0.000 1.063 61 Y CB 1.858 40.408 38.460 0.149 0.000 1.272 61 Y HN 0.684 nan 8.280 nan 0.000 0.477 62 T N -2.020 112.768 114.554 0.390 0.000 2.855 62 T HA 0.152 4.503 4.350 0.001 0.000 0.314 62 T C 1.374 176.328 174.700 0.423 0.000 1.077 62 T CA -0.021 62.286 62.100 0.345 0.000 1.095 62 T CB 0.838 69.866 68.868 0.267 0.000 0.987 62 T HN 0.910 nan 8.240 nan 0.000 0.546 63 G N 0.852 109.878 108.800 0.377 0.000 2.448 63 G HA2 -0.168 3.793 3.960 0.001 0.000 0.219 63 G HA3 -0.168 3.793 3.960 0.001 0.000 0.219 63 G C 1.033 176.218 174.900 0.475 0.000 1.127 63 G CA 0.774 46.163 45.100 0.481 0.000 0.766 63 G HN 0.941 nan 8.290 nan 0.000 0.552 64 D N -0.167 120.410 120.400 0.295 0.000 2.340 64 D HA 0.069 4.710 4.640 0.001 0.000 0.220 64 D C 1.550 177.928 176.300 0.129 0.000 1.039 64 D CA -0.386 53.730 54.000 0.192 0.000 0.866 64 D CB -0.298 40.582 40.800 0.134 0.000 0.913 64 D HN 0.308 nan 8.370 nan 0.000 0.523 65 L N -1.458 119.864 121.223 0.166 0.000 4.625 65 L HA -0.330 4.010 4.340 0.001 0.000 0.428 65 L C 1.467 178.355 176.870 0.030 0.000 1.129 65 L CA 1.054 55.914 54.840 0.033 0.000 0.978 65 L CB -1.278 40.674 42.059 -0.178 0.000 2.043 65 L HN 0.121 nan 8.230 nan 0.000 0.847 66 K N -0.066 120.389 120.400 0.092 0.000 2.243 66 K HA 0.090 4.411 4.320 0.001 0.000 0.201 66 K C 0.487 177.156 176.600 0.114 0.000 1.051 66 K CA 0.815 57.148 56.287 0.076 0.000 0.970 66 K CB 0.212 32.757 32.500 0.076 0.000 0.755 66 K HN 0.274 nan 8.250 nan 0.000 0.465 67 K N 0.965 121.475 120.400 0.184 0.000 2.468 67 K HA 0.261 4.581 4.320 0.001 0.000 0.252 67 K C -1.073 175.680 176.600 0.256 0.000 0.932 67 K CA -1.027 55.372 56.287 0.186 0.000 0.794 67 K CB 2.355 34.949 32.500 0.157 0.000 1.241 67 K HN -0.203 nan 8.250 nan 0.000 0.428 68 R N 1.800 122.372 120.500 0.120 0.000 2.370 68 R HA 0.039 4.380 4.340 0.001 0.000 0.309 68 R C 0.620 176.878 176.300 -0.070 0.000 1.059 68 R CA 0.131 56.118 56.100 -0.188 0.000 0.981 68 R CB 0.325 30.375 30.300 -0.416 0.000 0.972 68 R HN 0.583 nan 8.270 nan 0.000 0.437 69 V N 1.667 121.547 119.914 -0.056 0.000 3.085 69 V HA 0.584 4.705 4.120 0.001 0.000 0.245 69 V C 0.847 176.986 176.094 0.075 0.000 1.114 69 V CA 1.192 63.546 62.300 0.091 0.000 1.108 69 V CB -0.175 31.725 31.823 0.127 0.000 0.798 69 V HN 0.816 nan 8.190 nan 0.000 0.471 70 G N 1.226 109.994 108.800 -0.052 0.000 2.601 70 G HA2 0.354 4.314 3.960 0.001 0.000 0.080 70 G HA3 0.354 4.314 3.960 0.001 0.000 0.080 70 G C -1.172 173.688 174.900 -0.068 0.000 1.046 70 G CA -0.156 44.949 45.100 0.009 0.000 1.143 70 G HN 1.126 nan 8.290 nan 0.000 0.507 71 I N -1.214 119.338 120.570 -0.031 0.000 3.102 71 I HA 0.815 4.985 4.170 0.001 0.000 0.310 71 I C -0.143 175.952 176.117 -0.036 0.000 1.246 71 I CA -0.750 60.528 61.300 -0.036 0.000 0.979 71 I CB 2.146 40.128 38.000 -0.030 0.000 1.267 71 I HN 0.747 nan 8.210 nan 0.000 0.451 72 T N 0.711 115.207 114.554 -0.097 0.000 2.943 72 T HA 0.892 5.242 4.350 0.001 0.000 0.284 72 T C -0.276 174.326 174.700 -0.164 0.000 1.015 72 T CA -0.554 61.433 62.100 -0.188 0.000 1.042 72 T CB 1.717 70.464 68.868 -0.201 0.000 1.055 72 T HN 1.303 nan 8.240 nan 0.000 0.500 73 A N 0.305 122.986 122.820 -0.230 0.000 2.491 73 A HA 0.899 5.220 4.320 0.001 0.000 0.293 73 A C 0.046 177.352 177.584 -0.464 0.000 1.047 73 A CA -0.107 51.703 52.037 -0.378 0.000 0.735 73 A CB 1.111 20.044 19.000 -0.111 0.000 1.281 73 A HN 1.840 nan 8.150 nan 0.000 0.398 74 G N -0.344 107.954 108.800 -0.836 0.000 2.452 74 G HA2 0.582 4.543 3.960 0.001 0.000 0.224 74 G HA3 0.582 4.543 3.960 0.001 0.000 0.224 74 G C -2.234 172.395 174.900 -0.450 0.000 1.208 74 G CA 0.159 44.978 45.100 -0.467 0.000 0.946 74 G HN 1.918 nan 8.290 nan 0.000 0.481 75 L N 0.019 121.227 121.223 -0.025 0.000 2.438 75 L HA 0.785 5.126 4.340 0.001 0.000 0.270 75 L C -0.747 176.286 176.870 0.271 0.000 0.972 75 L CA -0.560 54.368 54.840 0.147 0.000 0.831 75 L CB 1.680 43.800 42.059 0.101 0.000 1.273 75 L HN 0.739 nan 8.230 nan 0.000 0.405 76 C N 4.290 123.728 119.300 0.231 0.000 2.295 76 C HA 0.669 5.130 4.460 0.001 0.000 0.331 76 C C 0.050 175.198 174.990 0.263 0.000 1.280 76 C CA -0.801 58.289 59.018 0.120 0.000 1.746 76 C CB 0.885 28.414 27.740 -0.351 0.000 2.328 76 C HN 0.550 nan 8.230 nan 0.000 0.521 77 V N 5.586 125.684 119.914 0.307 0.000 2.350 77 V HA 0.221 4.342 4.120 0.001 0.000 0.276 77 V C 0.231 176.498 176.094 0.287 0.000 1.028 77 V CA -0.311 62.147 62.300 0.263 0.000 0.860 77 V CB 1.258 33.194 31.823 0.188 0.000 0.990 77 V HN 0.715 nan 8.190 nan 0.000 0.453 78 V N 6.643 126.677 119.914 0.199 0.000 2.585 78 V HA 0.104 4.224 4.120 0.001 0.000 0.296 78 V C 1.051 177.135 176.094 -0.018 0.000 1.035 78 V CA 0.290 62.536 62.300 -0.091 0.000 1.084 78 V CB 1.001 32.730 31.823 -0.156 0.000 0.953 78 V HN 0.673 nan 8.190 nan 0.000 0.483 79 I N 2.456 122.982 120.570 -0.073 0.000 3.039 79 I HA 0.242 4.413 4.170 0.001 0.000 0.270 79 I C 0.892 177.021 176.117 0.020 0.000 1.150 79 I CA 0.889 62.193 61.300 0.006 0.000 1.448 79 I CB -0.128 37.884 38.000 0.020 0.000 1.197 79 I HN 0.905 nan 8.210 nan 0.000 0.450 80 E N 0.046 120.232 120.200 -0.023 0.000 2.396 80 E HA 0.164 4.515 4.350 0.001 0.000 0.280 80 E C -1.273 175.343 176.600 0.027 0.000 1.065 80 E CA -0.655 55.773 56.400 0.046 0.000 0.831 80 E CB 1.585 31.313 29.700 0.048 0.000 1.272 80 E HN 0.058 nan 8.360 nan 0.000 0.443 81 H N 0.467 119.541 119.070 0.007 0.000 2.562 81 H HA 0.429 4.986 4.556 0.001 0.000 0.352 81 H C -0.808 174.508 175.328 -0.021 0.000 1.125 81 H CA -0.072 55.972 56.048 -0.008 0.000 1.379 81 H CB 1.325 31.098 29.762 0.019 0.000 1.464 81 H HN 0.264 nan 8.280 nan 0.000 0.563 82 V N 8.967 128.480 119.914 -0.667 0.000 2.266 82 V HA 0.159 4.280 4.120 0.001 0.000 0.266 82 V C -1.678 174.027 176.094 -0.649 0.000 1.036 82 V CA -1.080 60.920 62.300 -0.501 0.000 0.828 82 V CB 1.038 32.608 31.823 -0.421 0.000 1.081 82 V HN 0.847 nan 8.190 nan 0.000 0.449 83 P HA -0.133 nan 4.420 nan 0.000 0.218 83 P C 1.115 178.301 177.300 -0.190 0.000 1.149 83 P CA 1.182 64.148 63.100 -0.224 0.000 0.817 83 P CB 0.657 32.370 31.700 0.021 0.000 0.785 84 E N 0.228 120.304 120.200 -0.207 0.000 2.160 84 E HA -0.140 4.210 4.350 0.001 0.000 0.195 84 E C 1.639 178.092 176.600 -0.246 0.000 0.991 84 E CA 1.155 57.445 56.400 -0.182 0.000 0.810 84 E CB -0.432 29.170 29.700 -0.164 0.000 0.742 84 E HN 0.266 nan 8.360 nan 0.000 0.466 85 K N 0.168 120.322 120.400 -0.410 0.000 2.358 85 K HA 0.159 4.480 4.320 0.001 0.000 0.200 85 K C -0.409 175.956 176.600 -0.392 0.000 1.030 85 K CA -0.043 55.924 56.287 -0.534 0.000 1.097 85 K CB 0.614 32.372 32.500 -1.237 0.000 0.862 85 K HN 0.033 nan 8.250 nan 0.000 0.534 86 K N 0.754 120.985 120.400 -0.282 0.000 3.148 86 K HA -0.200 4.121 4.320 0.001 0.000 0.267 86 K C 0.384 176.919 176.600 -0.109 0.000 0.996 86 K CA 0.636 56.844 56.287 -0.131 0.000 0.737 86 K CB -1.622 30.847 32.500 -0.050 0.000 1.308 86 K HN 0.475 nan 8.250 nan 0.000 0.470 87 G N -0.112 108.553 108.800 -0.224 0.000 2.619 87 G HA2 0.530 4.490 3.960 0.001 0.000 0.305 87 G HA3 0.530 4.490 3.960 0.001 0.000 0.305 87 G C -1.635 173.207 174.900 -0.097 0.000 1.330 87 G CA -0.806 44.263 45.100 -0.052 0.000 0.789 87 G HN 0.025 nan 8.290 nan 0.000 0.487 88 E N -0.206 119.992 120.200 -0.004 0.000 2.312 88 E HA 0.483 4.834 4.350 0.001 0.000 0.267 88 E C -0.781 175.704 176.600 -0.191 0.000 0.894 88 E CA -0.956 55.344 56.400 -0.168 0.000 0.773 88 E CB 2.832 32.256 29.700 -0.461 0.000 1.241 88 E HN 0.587 nan 8.360 nan 0.000 0.432 89 R N 1.851 122.216 120.500 -0.225 0.000 2.294 89 R HA 0.477 4.818 4.340 0.001 0.000 0.319 89 R C -1.125 174.996 176.300 -0.298 0.000 0.984 89 R CA -0.283 55.714 56.100 -0.171 0.000 0.861 89 R CB 0.405 30.681 30.300 -0.038 0.000 1.104 89 R HN 0.307 nan 8.270 nan 0.000 0.451 90 F N 1.485 121.376 119.950 -0.098 0.000 2.523 90 F HA 0.324 4.851 4.527 0.001 0.000 0.329 90 F C 0.123 175.959 175.800 0.060 0.000 1.061 90 F CA -0.841 57.153 58.000 -0.011 0.000 0.967 90 F CB 1.833 40.857 39.000 0.039 0.000 1.218 90 F HN 0.462 nan 8.300 nan 0.000 0.480 91 E N 1.400 121.782 120.200 0.305 0.000 2.158 91 E HA 0.686 5.036 4.350 0.001 0.000 0.271 91 E C -1.480 175.283 176.600 0.272 0.000 0.911 91 E CA -0.548 55.998 56.400 0.244 0.000 0.767 91 E CB 1.388 31.194 29.700 0.177 0.000 1.120 91 E HN 0.676 nan 8.360 nan 0.000 0.405 92 A N 3.481 126.476 122.820 0.293 0.000 2.342 92 A HA 0.728 5.048 4.320 0.001 0.000 0.323 92 A C -0.812 177.014 177.584 0.404 0.000 1.125 92 A CA -0.682 51.560 52.037 0.343 0.000 0.785 92 A CB 1.597 20.819 19.000 0.370 0.000 1.221 92 A HN 0.570 nan 8.150 nan 0.000 0.463 93 T N 2.773 117.574 114.554 0.411 0.000 2.906 93 T HA 0.646 4.996 4.350 0.001 0.000 0.302 93 T C -1.054 173.892 174.700 0.410 0.000 1.002 93 T CA -0.104 62.195 62.100 0.331 0.000 0.988 93 T CB 0.035 69.024 68.868 0.201 0.000 0.972 93 T HN 0.788 nan 8.240 nan 0.000 0.447 94 Y N -0.491 119.867 120.300 0.096 0.000 2.713 94 Y HA 0.788 5.339 4.550 0.001 0.000 0.335 94 Y C -0.968 174.943 175.900 0.018 0.000 1.222 94 Y CA -1.322 56.775 58.100 -0.006 0.000 1.061 94 Y CB 0.798 39.229 38.460 -0.049 0.000 1.314 94 Y HN 0.379 nan 8.280 nan 0.000 0.453 95 S N 0.565 116.274 115.700 0.014 0.000 2.600 95 S HA 0.699 5.169 4.470 0.001 0.000 0.300 95 S C -1.630 172.787 174.600 -0.304 0.000 1.087 95 S CA -0.775 57.357 58.200 -0.113 0.000 0.965 95 S CB 1.319 64.355 63.200 -0.273 0.000 1.089 95 S HN 0.492 nan 8.310 nan 0.000 0.496 96 F N 1.632 121.337 119.950 -0.407 0.000 2.449 96 F HA 0.469 4.997 4.527 0.001 0.000 0.342 96 F C -0.814 174.668 175.800 -0.530 0.000 1.127 96 F CA -0.692 57.077 58.000 -0.384 0.000 0.975 96 F CB 0.964 39.780 39.000 -0.307 0.000 1.146 96 F HN 0.466 nan 8.300 nan 0.000 0.444 97 Y N 2.889 123.136 120.300 -0.089 0.000 2.341 97 Y HA 0.409 4.959 4.550 0.001 0.000 0.337 97 Y C -0.447 175.381 175.900 -0.119 0.000 1.014 97 Y CA -0.846 57.265 58.100 0.018 0.000 1.111 97 Y CB 1.005 39.458 38.460 -0.011 0.000 1.194 97 Y HN 0.472 nan 8.280 nan 0.000 0.462 98 F N 2.175 122.305 119.950 0.301 0.000 2.739 98 F HA 0.423 4.950 4.527 0.001 0.000 0.345 98 F C 1.109 177.117 175.800 0.347 0.000 1.373 98 F CA -0.308 57.893 58.000 0.335 0.000 1.160 98 F CB 0.299 39.558 39.000 0.432 0.000 1.137 98 F HN 0.842 nan 8.300 nan 0.000 0.524 99 G N 0.857 109.863 108.800 0.344 0.000 2.611 99 G HA2 -0.376 3.585 3.960 0.001 0.000 0.301 99 G HA3 -0.376 3.585 3.960 0.001 0.000 0.301 99 G C 0.810 175.801 174.900 0.153 0.000 1.233 99 G CA 0.668 45.881 45.100 0.188 0.000 0.993 99 G HN 0.340 nan 8.290 nan 0.000 0.553 100 D N -0.055 120.340 120.400 -0.007 0.000 2.363 100 D HA 0.085 4.725 4.640 0.001 0.000 0.220 100 D C 2.013 178.302 176.300 -0.018 0.000 0.994 100 D CA 0.855 54.825 54.000 -0.050 0.000 0.890 100 D CB -0.102 40.608 40.800 -0.150 0.000 0.906 100 D HN 0.454 nan 8.370 nan 0.000 0.530 101 Y N 0.852 121.239 120.300 0.146 0.000 2.293 101 Y HA 0.117 4.668 4.550 0.001 0.000 0.291 101 Y C 1.989 177.959 175.900 0.117 0.000 1.137 101 Y CA 0.917 59.060 58.100 0.072 0.000 1.202 101 Y CB -0.090 38.408 38.460 0.063 0.000 0.990 101 Y HN 0.034 nan 8.280 nan 0.000 0.537 102 G N -1.210 107.867 108.800 0.462 0.000 2.280 102 G HA2 0.085 4.045 3.960 0.001 0.000 0.277 102 G HA3 0.085 4.045 3.960 0.001 0.000 0.277 102 G C -1.319 173.941 174.900 0.600 0.000 1.288 102 G CA -0.480 44.900 45.100 0.467 0.000 1.075 102 G HN 0.517 nan 8.290 nan 0.000 0.480 103 H N -1.035 118.220 119.070 0.309 0.000 3.008 103 H HA 0.789 5.345 4.556 0.001 0.000 0.354 103 H C -1.706 173.446 175.328 -0.293 0.000 1.252 103 H CA -0.940 55.073 56.048 -0.059 0.000 1.117 103 H CB 1.482 30.994 29.762 -0.417 0.000 1.857 103 H HN 0.691 nan 8.280 nan 0.000 0.547 104 L N 1.349 122.275 121.223 -0.496 0.000 2.362 104 L HA 0.476 4.817 4.340 0.001 0.000 0.271 104 L C -0.198 176.595 176.870 -0.127 0.000 1.002 104 L CA -0.735 53.780 54.840 -0.542 0.000 0.818 104 L CB 2.221 43.750 42.059 -0.884 0.000 1.298 104 L HN 0.589 nan 8.230 nan 0.000 0.420 105 S N 1.155 116.806 115.700 -0.082 0.000 2.568 105 S HA 0.821 5.291 4.470 0.001 0.000 0.302 105 S C -0.742 173.871 174.600 0.022 0.000 1.082 105 S CA -0.642 57.590 58.200 0.053 0.000 1.009 105 S CB 2.373 65.642 63.200 0.116 0.000 1.069 105 S HN 0.444 nan 8.310 nan 0.000 0.500 106 V N 0.605 120.519 119.914 -0.001 0.000 3.159 106 V HA 0.949 5.069 4.120 0.001 0.000 0.308 106 V C -1.616 174.499 176.094 0.034 0.000 1.190 106 V CA -0.846 61.445 62.300 -0.015 0.000 1.037 106 V CB 1.956 33.718 31.823 -0.101 0.000 1.060 106 V HN 0.758 nan 8.190 nan 0.000 0.437 107 Q N 0.480 120.328 119.800 0.081 0.000 2.320 107 Q HA 0.815 5.155 4.340 0.001 0.000 0.272 107 Q C -0.524 175.567 176.000 0.150 0.000 1.023 107 Q CA 0.685 56.570 55.803 0.137 0.000 0.855 107 Q CB 1.769 30.577 28.738 0.116 0.000 1.367 107 Q HN 2.285 nan 8.270 nan 0.000 0.406 108 G N 2.431 111.347 108.800 0.192 0.000 2.350 108 G HA2 0.232 4.193 3.960 0.001 0.000 0.276 108 G HA3 0.232 4.193 3.960 0.001 0.000 0.276 108 G C -3.108 171.921 174.900 0.216 0.000 1.313 108 G CA -0.339 44.869 45.100 0.179 0.000 0.903 108 G HN 0.560 nan 8.290 nan 0.000 0.490 109 P HA 0.417 nan 4.420 nan 0.000 0.286 109 P C -1.714 175.728 177.300 0.237 0.000 1.269 109 P CA -0.124 63.085 63.100 0.182 0.000 0.787 109 P CB 1.203 32.971 31.700 0.114 0.000 0.920 110 Y N 4.818 125.184 120.300 0.110 0.000 2.345 110 Y HA 0.448 4.998 4.550 0.001 0.000 0.331 110 Y C -1.385 174.547 175.900 0.054 0.000 0.959 110 Y CA -1.325 56.810 58.100 0.059 0.000 1.204 110 Y CB 0.780 39.241 38.460 0.002 0.000 1.135 110 Y HN 0.197 nan 8.280 nan 0.000 0.477 111 L N 6.357 127.316 121.223 -0.440 0.000 2.296 111 L HA 0.307 4.648 4.340 0.001 0.000 0.286 111 L C 1.247 177.572 176.870 -0.908 0.000 1.023 111 L CA -0.397 54.008 54.840 -0.725 0.000 0.812 111 L CB 1.992 43.501 42.059 -0.917 0.000 1.223 111 L HN 0.784 nan 8.230 nan 0.000 0.421 112 T N -1.771 112.323 114.554 -0.768 0.000 3.007 112 T HA -0.178 4.173 4.350 0.001 0.000 0.270 112 T C 1.182 175.612 174.700 -0.450 0.000 1.107 112 T CA 1.139 62.861 62.100 -0.631 0.000 1.118 112 T CB -0.358 68.184 68.868 -0.543 0.000 0.889 112 T HN 0.680 nan 8.240 nan 0.000 0.506 113 Y N 1.238 121.354 120.300 -0.305 0.000 2.444 113 Y HA 0.536 5.086 4.550 0.001 0.000 0.249 113 Y C 0.331 176.155 175.900 -0.127 0.000 1.134 113 Y CA -1.082 56.891 58.100 -0.212 0.000 1.261 113 Y CB 0.071 38.418 38.460 -0.188 0.000 1.143 113 Y HN 0.544 nan 8.280 nan 0.000 0.523 114 E N -0.926 119.030 120.200 -0.406 0.000 2.416 114 E HA 0.229 4.580 4.350 0.001 0.000 0.280 114 E C -1.683 174.795 176.600 -0.202 0.000 1.055 114 E CA -1.037 55.243 56.400 -0.201 0.000 0.825 114 E CB 0.789 30.431 29.700 -0.097 0.000 1.312 114 E HN -0.104 nan 8.360 nan 0.000 0.452 115 D N 0.902 121.235 120.400 -0.111 0.000 2.378 115 D HA 0.325 4.965 4.640 0.001 0.000 0.238 115 D C -0.148 176.086 176.300 -0.110 0.000 1.180 115 D CA 0.507 54.435 54.000 -0.120 0.000 0.895 115 D CB 1.131 41.862 40.800 -0.115 0.000 1.192 115 D HN 0.548 nan 8.370 nan 0.000 0.438 116 S N -0.617 115.000 115.700 -0.138 0.000 2.705 116 S HA 0.734 5.204 4.470 0.001 0.000 0.280 116 S C -1.195 173.310 174.600 -0.158 0.000 1.174 116 S CA -0.965 57.212 58.200 -0.038 0.000 0.823 116 S CB 1.025 64.238 63.200 0.022 0.000 1.162 116 S HN 0.262 nan 8.310 nan 0.000 0.487 117 F N 0.234 120.197 119.950 0.021 0.000 2.520 117 F HA 0.708 5.235 4.527 0.001 0.000 0.322 117 F C -0.673 175.151 175.800 0.041 0.000 1.103 117 F CA -0.728 57.285 58.000 0.022 0.000 0.926 117 F CB 1.735 40.744 39.000 0.014 0.000 1.154 117 F HN 0.425 nan 8.300 nan 0.000 0.453 118 L N 2.418 123.753 121.223 0.188 0.000 2.322 118 L HA 0.782 5.123 4.340 0.001 0.000 0.269 118 L C -0.033 176.910 176.870 0.122 0.000 1.012 118 L CA -0.810 54.117 54.840 0.145 0.000 0.815 118 L CB 1.563 43.692 42.059 0.117 0.000 1.295 118 L HN 0.673 nan 8.230 nan 0.000 0.438 119 A N 2.078 124.962 122.820 0.107 0.000 2.401 119 A HA 0.550 4.870 4.320 0.001 0.000 0.259 119 A C -0.160 177.471 177.584 0.077 0.000 1.103 119 A CA -0.239 51.855 52.037 0.095 0.000 0.789 119 A CB -0.261 18.793 19.000 0.089 0.000 1.035 119 A HN 0.615 nan 8.150 nan 0.000 0.491 120 I N 3.080 123.702 120.570 0.087 0.000 2.322 120 I HA 0.088 4.258 4.170 0.001 0.000 0.292 120 I C 1.533 177.695 176.117 0.076 0.000 1.060 120 I CA 0.093 61.440 61.300 0.077 0.000 1.309 120 I CB 1.128 39.182 38.000 0.090 0.000 1.415 120 I HN 0.898 nan 8.210 nan 0.000 0.492 121 T N 1.477 116.064 114.554 0.055 0.000 3.067 121 T HA 0.393 4.743 4.350 0.001 0.000 0.257 121 T C 0.783 175.511 174.700 0.046 0.000 1.105 121 T CA 0.266 62.401 62.100 0.058 0.000 1.104 121 T CB 0.372 69.276 68.868 0.061 0.000 0.925 121 T HN 0.815 nan 8.240 nan 0.000 0.498 122 G N -1.247 107.563 108.800 0.016 0.000 2.343 122 G HA2 0.500 4.461 3.960 0.001 0.000 0.289 122 G HA3 0.500 4.461 3.960 0.001 0.000 0.289 122 G C -0.738 174.093 174.900 -0.114 0.000 1.295 122 G CA -0.345 44.749 45.100 -0.010 0.000 0.869 122 G HN 0.816 nan 8.290 nan 0.000 0.522 123 G N -1.748 106.963 108.800 -0.149 0.000 2.600 123 G HA2 1.036 4.997 3.960 0.001 0.000 0.293 123 G HA3 1.036 4.997 3.960 0.001 0.000 0.293 123 G C -0.816 173.937 174.900 -0.245 0.000 1.408 123 G CA 0.615 45.514 45.100 -0.335 0.000 0.782 123 G HN 2.161 nan 8.290 nan 0.000 0.482 124 A N -1.859 120.806 122.820 -0.258 0.000 2.569 124 A HA 1.075 5.395 4.320 0.001 0.000 0.290 124 A C 0.748 178.384 177.584 0.086 0.000 1.136 124 A CA 0.568 52.597 52.037 -0.013 0.000 0.710 124 A CB 1.102 20.178 19.000 0.127 0.000 1.303 124 A HN 2.768 nan 8.150 nan 0.000 0.413 125 G N -0.135 108.710 108.800 0.075 0.000 2.527 125 G HA2 -0.197 3.763 3.960 0.001 0.000 0.268 125 G HA3 -0.197 3.763 3.960 0.001 0.000 0.268 125 G C 1.118 175.979 174.900 -0.065 0.000 1.175 125 G CA 1.183 46.310 45.100 0.046 0.000 0.962 125 G HN 2.212 nan 8.290 nan 0.000 0.560 126 I N -1.949 118.501 120.570 -0.200 0.000 2.756 126 I HA 0.217 4.387 4.170 0.001 0.000 0.262 126 I C 2.043 177.838 176.117 -0.536 0.000 1.225 126 I CA 1.790 62.846 61.300 -0.407 0.000 1.472 126 I CB -0.331 37.330 38.000 -0.565 0.000 1.094 126 I HN 0.215 nan 8.210 nan 0.000 0.454 127 F N 1.615 121.459 119.950 -0.177 0.000 2.732 127 F HA 0.283 4.811 4.527 0.001 0.000 0.303 127 F C 1.304 176.997 175.800 -0.178 0.000 1.110 127 F CA -0.402 57.456 58.000 -0.237 0.000 1.355 127 F CB -0.476 38.318 39.000 -0.344 0.000 1.081 127 F HN 0.078 nan 8.300 nan 0.000 0.565 128 E N 1.040 121.235 120.200 -0.009 0.000 2.452 128 E HA 0.149 4.499 4.350 0.001 0.000 0.261 128 E C 1.314 177.918 176.600 0.006 0.000 0.987 128 E CA 1.124 57.521 56.400 -0.005 0.000 0.926 128 E CB 0.672 30.366 29.700 -0.009 0.000 0.934 128 E HN 0.552 nan 8.360 nan 0.000 0.452 129 G N 2.793 111.610 108.800 0.028 0.000 2.175 129 G HA2 -0.291 3.669 3.960 0.001 0.000 0.244 129 G HA3 -0.291 3.669 3.960 0.001 0.000 0.244 129 G C 0.399 175.377 174.900 0.131 0.000 0.982 129 G CA 0.313 45.455 45.100 0.070 0.000 0.641 129 G HN 0.906 nan 8.290 nan 0.000 0.527 130 A N 0.068 122.931 122.820 0.072 0.000 2.546 130 A HA 0.617 4.937 4.320 0.001 0.000 0.243 130 A C 0.027 177.706 177.584 0.159 0.000 1.063 130 A CA 1.111 53.179 52.037 0.052 0.000 0.757 130 A CB -0.129 18.856 19.000 -0.026 0.000 0.991 130 A HN 1.947 nan 8.150 nan 0.000 0.503 131 Y N -0.437 119.862 120.300 -0.001 0.000 2.655 131 Y HA 0.791 5.342 4.550 0.001 0.000 0.336 131 Y C 0.282 176.205 175.900 0.038 0.000 1.154 131 Y CA -0.555 57.553 58.100 0.014 0.000 1.055 131 Y CB 0.602 39.069 38.460 0.010 0.000 1.295 131 Y HN 1.880 nan 8.280 nan 0.000 0.465 132 G N 0.895 109.795 108.800 0.167 0.000 2.280 132 G HA2 0.322 4.283 3.960 0.001 0.000 0.277 132 G HA3 0.322 4.283 3.960 0.001 0.000 0.277 132 G C -1.979 172.996 174.900 0.125 0.000 1.288 132 G CA -0.438 44.714 45.100 0.087 0.000 1.075 132 G HN 1.219 nan 8.290 nan 0.000 0.480 133 Q N -1.614 118.276 119.800 0.151 0.000 2.458 133 Q HA 0.818 5.158 4.340 0.001 0.000 0.282 133 Q C -1.426 174.712 176.000 0.230 0.000 1.106 133 Q CA -1.148 54.768 55.803 0.189 0.000 0.814 133 Q CB 2.888 31.744 28.738 0.197 0.000 1.425 133 Q HN 1.617 nan 8.270 nan 0.000 0.437 134 V N 0.575 120.559 119.914 0.117 0.000 2.709 134 V HA 0.478 4.598 4.120 0.001 0.000 0.308 134 V C -1.319 174.684 176.094 -0.152 0.000 1.062 134 V CA -0.735 61.450 62.300 -0.191 0.000 0.901 134 V CB 1.976 33.278 31.823 -0.868 0.000 1.003 134 V HN 0.837 nan 8.190 nan 0.000 0.425 135 K N 5.889 126.111 120.400 -0.298 0.000 2.201 135 K HA 0.520 4.840 4.320 0.001 0.000 0.278 135 K C -1.057 175.232 176.600 -0.519 0.000 1.027 135 K CA -0.547 55.322 56.287 -0.698 0.000 0.909 135 K CB 1.284 33.411 32.500 -0.621 0.000 1.062 135 K HN 0.772 nan 8.250 nan 0.000 0.465 136 L N 4.734 125.667 121.223 -0.483 0.000 2.287 136 L HA 0.311 4.652 4.340 0.001 0.000 0.287 136 L C -1.162 175.477 176.870 -0.386 0.000 1.022 136 L CA -0.392 54.145 54.840 -0.505 0.000 0.814 136 L CB 1.200 43.106 42.059 -0.254 0.000 1.217 136 L HN 0.716 nan 8.230 nan 0.000 0.420 137 Q N 4.902 124.481 119.800 -0.368 0.000 2.341 137 Q HA 0.284 4.624 4.340 0.001 0.000 0.268 137 Q C -1.179 174.758 176.000 -0.106 0.000 1.013 137 Q CA -0.389 55.320 55.803 -0.157 0.000 0.798 137 Q CB 2.445 31.169 28.738 -0.023 0.000 1.253 137 Q HN 0.575 nan 8.270 nan 0.000 0.457 138 Q N 3.236 123.012 119.800 -0.040 0.000 2.279 138 Q HA 0.216 4.556 4.340 0.001 0.000 0.256 138 Q C -0.092 175.942 176.000 0.058 0.000 0.937 138 Q CA 0.031 55.855 55.803 0.035 0.000 0.933 138 Q CB 0.756 29.561 28.738 0.112 0.000 1.189 138 Q HN 0.771 nan 8.270 nan 0.000 0.417 139 L N 2.933 124.207 121.223 0.084 0.000 2.362 139 L HA 0.276 4.616 4.340 0.001 0.000 0.204 139 L C -0.145 176.779 176.870 0.089 0.000 1.060 139 L CA 0.135 55.025 54.840 0.082 0.000 0.827 139 L CB 0.748 42.871 42.059 0.106 0.000 1.027 139 L HN 0.350 nan 8.230 nan 0.000 0.474 140 V N -0.518 119.461 119.914 0.109 0.000 2.569 140 V HA 0.248 4.368 4.120 0.001 0.000 0.301 140 V C -1.246 174.949 176.094 0.167 0.000 1.044 140 V CA -0.731 61.638 62.300 0.115 0.000 0.874 140 V CB 1.973 33.839 31.823 0.072 0.000 1.002 140 V HN 0.015 nan 8.190 nan 0.000 0.424 141 Y N 8.752 129.086 120.300 0.058 0.000 2.359 141 Y HA 0.531 5.082 4.550 0.001 0.000 0.334 141 Y C -1.401 174.540 175.900 0.069 0.000 1.058 141 Y CA -1.858 56.288 58.100 0.076 0.000 1.244 141 Y CB 1.577 40.090 38.460 0.088 0.000 1.187 141 Y HN 0.517 nan 8.280 nan 0.000 0.510 142 P HA 0.129 nan 4.420 nan 0.000 0.276 142 P C 0.331 177.580 177.300 -0.085 0.000 1.585 142 P CA 0.192 63.137 63.100 -0.258 0.000 1.162 142 P CB 0.179 31.578 31.700 -0.502 0.000 1.556 143 T N -3.375 111.162 114.554 -0.029 0.000 3.037 143 T HA 0.231 4.581 4.350 0.001 0.000 0.251 143 T C 0.655 175.385 174.700 0.050 0.000 1.079 143 T CA 0.182 62.280 62.100 -0.002 0.000 1.067 143 T CB 0.093 68.959 68.868 -0.004 0.000 0.948 143 T HN 0.012 nan 8.240 nan 0.000 0.496 144 K N 0.955 121.403 120.400 0.079 0.000 2.541 144 K HA 0.638 4.959 4.320 0.001 0.000 0.250 144 K C -1.897 174.790 176.600 0.146 0.000 0.950 144 K CA -0.651 55.716 56.287 0.133 0.000 0.805 144 K CB 2.174 34.746 32.500 0.120 0.000 1.166 144 K HN 0.020 nan 8.250 nan 0.000 0.430 145 L N 2.591 123.922 121.223 0.180 0.000 2.388 145 L HA 0.583 4.924 4.340 0.001 0.000 0.264 145 L C -1.124 175.815 176.870 0.114 0.000 0.998 145 L CA -0.731 54.144 54.840 0.058 0.000 0.817 145 L CB 1.375 43.379 42.059 -0.092 0.000 1.338 145 L HN 0.494 nan 8.230 nan 0.000 0.414 146 F N 1.740 121.504 119.950 -0.309 0.000 2.529 146 F HA 0.671 5.198 4.527 0.001 0.000 0.320 146 F C -1.399 174.100 175.800 -0.501 0.000 1.118 146 F CA -0.743 56.997 58.000 -0.434 0.000 0.915 146 F CB 1.157 39.875 39.000 -0.470 0.000 1.161 146 F HN 0.276 nan 8.300 nan 0.000 0.445 147 Y N 2.484 122.271 120.300 -0.856 0.000 2.446 147 Y HA 0.570 5.120 4.550 0.001 0.000 0.345 147 Y C -0.150 175.125 175.900 -1.041 0.000 0.984 147 Y CA -0.912 56.715 58.100 -0.790 0.000 1.058 147 Y CB 2.506 40.622 38.460 -0.573 0.000 1.220 147 Y HN 0.465 nan 8.280 nan 0.000 0.455 148 T N 4.012 118.146 114.554 -0.700 0.000 2.892 148 T HA 0.397 4.747 4.350 0.001 0.000 0.311 148 T C -0.926 173.330 174.700 -0.741 0.000 1.033 148 T CA -0.670 61.030 62.100 -0.666 0.000 0.991 148 T CB -0.232 68.284 68.868 -0.587 0.000 0.981 148 T HN 0.240 nan 8.240 nan 0.000 0.457 149 F N 2.365 121.982 119.950 -0.555 0.000 2.438 149 F HA 0.316 4.843 4.527 0.001 0.000 0.356 149 F C 0.240 175.708 175.800 -0.553 0.000 1.099 149 F CA -0.664 57.063 58.000 -0.456 0.000 1.185 149 F CB 0.520 39.280 39.000 -0.400 0.000 1.115 149 F HN 0.541 nan 8.300 nan 0.000 0.526 150 Y N 4.529 124.861 120.300 0.053 0.000 2.802 150 Y HA 0.337 4.887 4.550 0.001 0.000 0.330 150 Y C -0.096 175.779 175.900 -0.041 0.000 1.193 150 Y CA -0.473 57.633 58.100 0.010 0.000 1.427 150 Y CB -0.060 38.409 38.460 0.015 0.000 1.357 150 Y HN 0.346 nan 8.280 nan 0.000 0.501 151 L N 4.138 125.361 121.223 -0.001 0.000 2.313 151 L HA 0.305 4.646 4.340 0.001 0.000 0.282 151 L C -0.068 176.693 176.870 -0.182 0.000 1.092 151 L CA -0.051 54.734 54.840 -0.091 0.000 0.831 151 L CB 0.634 42.633 42.059 -0.101 0.000 1.159 151 L HN 0.454 nan 8.230 nan 0.000 0.442 152 K N 1.325 121.494 120.400 -0.386 0.000 2.295 152 K HA 0.669 4.990 4.320 0.001 0.000 0.239 152 K C 0.663 176.962 176.600 -0.501 0.000 0.991 152 K CA -0.202 55.742 56.287 -0.573 0.000 0.845 152 K CB 1.850 33.692 32.500 -1.096 0.000 1.197 152 K HN 0.650 nan 8.250 nan 0.000 0.441 153 G N 0.211 108.893 108.800 -0.198 0.000 2.195 153 G HA2 -0.214 3.746 3.960 0.001 0.000 0.246 153 G HA3 -0.214 3.746 3.960 0.001 0.000 0.246 153 G C -0.297 174.617 174.900 0.024 0.000 0.984 153 G CA -0.344 44.810 45.100 0.090 0.000 0.633 153 G HN 0.271 nan 8.290 nan 0.000 0.525 154 L N 0.903 122.096 121.223 -0.049 0.000 2.439 154 L HA 0.656 4.997 4.340 0.001 0.000 0.269 154 L C 1.963 178.796 176.870 -0.061 0.000 1.179 154 L CA 1.072 55.868 54.840 -0.072 0.000 0.828 154 L CB 0.921 42.904 42.059 -0.127 0.000 1.106 154 L HN 0.404 nan 8.230 nan 0.000 0.467 155 A N 2.845 125.623 122.820 -0.070 0.000 2.014 155 A HA -0.005 4.316 4.320 0.001 0.000 0.218 155 A C 0.659 178.203 177.584 -0.066 0.000 1.163 155 A CA 1.115 53.119 52.037 -0.055 0.000 0.652 155 A CB -0.447 18.521 19.000 -0.054 0.000 0.808 155 A HN 0.839 nan 8.150 nan 0.000 0.449 156 N N -1.061 117.581 118.700 -0.096 0.000 2.647 156 N HA 0.370 5.111 4.740 0.001 0.000 0.266 156 N C -1.814 173.626 175.510 -0.115 0.000 1.373 156 N CA -0.848 52.146 53.050 -0.094 0.000 0.807 156 N CB 1.036 39.465 38.487 -0.097 0.000 1.513 156 N HN -0.029 nan 8.380 nan 0.000 0.505 157 D N 0.878 121.220 120.400 -0.097 0.000 2.443 157 D HA 0.095 4.736 4.640 0.001 0.000 0.239 157 D C 0.054 176.264 176.300 -0.151 0.000 1.136 157 D CA 0.264 54.201 54.000 -0.105 0.000 0.879 157 D CB 0.558 41.313 40.800 -0.075 0.000 1.195 157 D HN 0.266 nan 8.370 nan 0.000 0.443 158 L N 3.426 124.543 121.223 -0.176 0.000 2.483 158 L HA 0.108 4.448 4.340 0.001 0.000 0.276 158 L C -1.676 175.068 176.870 -0.210 0.000 1.213 158 L CA -1.318 53.373 54.840 -0.249 0.000 0.843 158 L CB -0.132 41.789 42.059 -0.230 0.000 1.107 158 L HN 0.209 nan 8.230 nan 0.000 0.487 159 P HA 0.025 nan 4.420 nan 0.000 0.269 159 P C 0.743 177.966 177.300 -0.128 0.000 1.209 159 P CA -0.152 62.837 63.100 -0.187 0.000 0.776 159 P CB 0.655 32.192 31.700 -0.271 0.000 0.876 160 L N 1.188 122.380 121.223 -0.052 0.000 2.131 160 L HA -0.185 4.155 4.340 0.001 0.000 0.210 160 L C 2.427 179.298 176.870 0.002 0.000 1.092 160 L CA 1.515 56.343 54.840 -0.020 0.000 0.759 160 L CB -0.657 41.403 42.059 0.002 0.000 0.903 160 L HN 0.514 nan 8.230 nan 0.000 0.435 161 E N 0.805 121.017 120.200 0.021 0.000 2.187 161 E HA -0.240 4.110 4.350 0.001 0.000 0.199 161 E C 2.005 178.640 176.600 0.059 0.000 1.004 161 E CA 1.223 57.664 56.400 0.068 0.000 0.813 161 E CB 0.022 29.810 29.700 0.147 0.000 0.736 161 E HN 0.526 nan 8.360 nan 0.000 0.468 162 L N -0.432 120.780 121.223 -0.020 0.000 2.585 162 L HA 0.104 4.444 4.340 0.001 0.000 0.226 162 L C 1.580 178.463 176.870 0.022 0.000 1.113 162 L CA 0.820 55.662 54.840 0.003 0.000 0.876 162 L CB 0.412 42.397 42.059 -0.124 0.000 1.072 162 L HN 0.168 nan 8.230 nan 0.000 0.468 163 T N -3.489 111.068 114.554 0.006 0.000 3.182 163 T HA 0.251 4.601 4.350 0.001 0.000 0.277 163 T C 0.913 175.637 174.700 0.040 0.000 1.013 163 T CA -0.188 61.919 62.100 0.012 0.000 0.900 163 T CB 0.166 69.020 68.868 -0.023 0.000 1.098 163 T HN 0.112 nan 8.240 nan 0.000 0.543 164 G N 1.471 110.308 108.800 0.062 0.000 2.474 164 G HA2 0.334 4.295 3.960 0.001 0.000 0.233 164 G HA3 0.334 4.295 3.960 0.001 0.000 0.233 164 G C 0.090 175.041 174.900 0.085 0.000 1.278 164 G CA -0.390 44.752 45.100 0.070 0.000 0.861 164 G HN 0.354 nan 8.290 nan 0.000 0.567 165 T N 4.218 118.816 114.554 0.074 0.000 2.822 165 T HA 0.186 4.536 4.350 0.001 0.000 0.288 165 T C -1.840 172.930 174.700 0.115 0.000 0.991 165 T CA -0.154 61.996 62.100 0.082 0.000 1.176 165 T CB 0.559 69.464 68.868 0.062 0.000 0.951 165 T HN 0.317 nan 8.240 nan 0.000 0.526 166 P HA 0.148 nan 4.420 nan 0.000 0.269 166 P C -0.281 177.115 177.300 0.161 0.000 1.209 166 P CA -0.507 62.730 63.100 0.228 0.000 0.776 166 P CB 0.386 32.281 31.700 0.326 0.000 0.876 167 V N 5.564 125.588 119.914 0.184 0.000 2.585 167 V HA 0.067 4.188 4.120 0.001 0.000 0.296 167 V C -1.827 174.272 176.094 0.009 0.000 1.035 167 V CA -0.999 61.348 62.300 0.078 0.000 1.084 167 V CB -0.136 31.698 31.823 0.018 0.000 0.953 167 V HN 0.585 nan 8.190 nan 0.000 0.483 168 P HA 0.170 nan 4.420 nan 0.000 0.267 168 P C -2.465 174.727 177.300 -0.180 0.000 1.205 168 P CA -0.975 62.053 63.100 -0.121 0.000 0.765 168 P CB -0.144 31.519 31.700 -0.062 0.000 0.828 169 P HA 0.123 nan 4.420 nan 0.000 0.271 169 P C -0.522 176.708 177.300 -0.117 0.000 1.216 169 P CA 0.188 63.108 63.100 -0.301 0.000 0.771 169 P CB 0.730 32.077 31.700 -0.588 0.000 0.864 170 S N 1.033 116.705 115.700 -0.047 0.000 2.611 170 S HA 0.269 4.740 4.470 0.001 0.000 0.268 170 S C 0.830 175.426 174.600 -0.006 0.000 1.156 170 S CA -0.760 57.424 58.200 -0.027 0.000 0.817 170 S CB 1.243 64.421 63.200 -0.037 0.000 1.122 170 S HN 0.447 nan 8.310 nan 0.000 0.466 171 K N -0.110 120.290 120.400 0.000 0.000 2.360 171 K HA -0.023 4.298 4.320 0.001 0.000 0.201 171 K C 0.040 176.632 176.600 -0.014 0.000 1.046 171 K CA 1.497 57.789 56.287 0.009 0.000 0.945 171 K CB -0.442 32.067 32.500 0.016 0.000 0.750 171 K HN 0.525 nan 8.250 nan 0.000 0.464 172 D N 1.613 121.993 120.400 -0.033 0.000 2.339 172 D HA 0.070 4.711 4.640 0.001 0.000 0.217 172 D C 0.744 176.992 176.300 -0.086 0.000 1.050 172 D CA -0.077 53.893 54.000 -0.050 0.000 0.856 172 D CB -0.108 40.666 40.800 -0.043 0.000 0.922 172 D HN 0.377 nan 8.370 nan 0.000 0.518 173 I N -0.483 120.018 120.570 -0.115 0.000 2.892 173 I HA 0.174 4.345 4.170 0.001 0.000 0.287 173 I C 0.129 176.112 176.117 -0.222 0.000 1.205 173 I CA 0.148 61.322 61.300 -0.210 0.000 1.409 173 I CB 0.623 38.408 38.000 -0.358 0.000 1.367 173 I HN -0.312 nan 8.210 nan 0.000 0.597 174 E N 4.164 124.207 120.200 -0.263 0.000 2.343 174 E HA 0.453 4.804 4.350 0.001 0.000 0.278 174 E C -2.644 173.752 176.600 -0.341 0.000 0.910 174 E CA -1.693 54.551 56.400 -0.261 0.000 0.757 174 E CB 1.655 31.250 29.700 -0.176 0.000 1.218 174 E HN 0.497 nan 8.360 nan 0.000 0.435 175 P HA 0.091 nan 4.420 nan 0.000 0.269 175 P C -0.479 176.641 177.300 -0.300 0.000 1.215 175 P CA -0.244 62.530 63.100 -0.544 0.000 0.780 175 P CB 0.344 31.368 31.700 -1.126 0.000 0.898 176 A N 4.230 126.932 122.820 -0.197 0.000 2.565 176 A HA 0.104 4.424 4.320 0.001 0.000 0.237 176 A C -1.137 176.395 177.584 -0.086 0.000 1.053 176 A CA -0.513 51.462 52.037 -0.103 0.000 0.755 176 A CB -1.167 17.805 19.000 -0.046 0.000 0.980 176 A HN 0.412 nan 8.150 nan 0.000 0.506 177 P HA -0.180 nan 4.420 nan 0.000 0.216 177 P C 0.765 178.051 177.300 -0.023 0.000 1.150 177 P CA 1.760 64.833 63.100 -0.045 0.000 0.843 177 P CB 0.144 31.823 31.700 -0.036 0.000 0.787 178 E N -0.526 119.665 120.200 -0.014 0.000 2.208 178 E HA -0.062 4.289 4.350 0.001 0.000 0.193 178 E C 2.029 178.632 176.600 0.006 0.000 0.988 178 E CA 1.214 57.613 56.400 -0.002 0.000 0.828 178 E CB -1.048 28.654 29.700 0.004 0.000 0.763 178 E HN 0.199 nan 8.360 nan 0.000 0.478 179 A N 1.210 124.043 122.820 0.022 0.000 1.897 179 A HA -0.124 4.196 4.320 0.001 0.000 0.215 179 A C 2.074 179.734 177.584 0.126 0.000 1.181 179 A CA 1.340 53.428 52.037 0.086 0.000 0.620 179 A CB -0.321 18.785 19.000 0.177 0.000 0.821 179 A HN 0.109 nan 8.150 nan 0.000 0.443 180 K N -0.310 120.133 120.400 0.072 0.000 2.147 180 K HA -0.052 4.268 4.320 0.001 0.000 0.205 180 K C 1.780 178.401 176.600 0.035 0.000 1.049 180 K CA 1.075 57.408 56.287 0.077 0.000 0.936 180 K CB -0.206 32.295 32.500 0.002 0.000 0.722 180 K HN 0.404 nan 8.250 nan 0.000 0.446 181 A N 0.468 123.293 122.820 0.009 0.000 2.218 181 A HA 0.127 4.448 4.320 0.001 0.000 0.209 181 A C 0.840 178.417 177.584 -0.012 0.000 1.168 181 A CA 0.263 52.300 52.037 0.000 0.000 0.804 181 A CB -0.211 18.789 19.000 -0.001 0.000 0.834 181 A HN 0.453 nan 8.150 nan 0.000 0.482 182 L N -0.604 120.591 121.223 -0.046 0.000 3.865 182 L HA -0.179 4.162 4.340 0.001 0.000 0.408 182 L C -0.554 176.295 176.870 -0.035 0.000 1.209 182 L CA -0.009 54.768 54.840 -0.105 0.000 0.940 182 L CB -2.028 39.985 42.059 -0.077 0.000 1.971 182 L HN 0.372 nan 8.230 nan 0.000 0.899 183 E N 0.186 120.376 120.200 -0.016 0.000 2.398 183 E HA 0.075 4.425 4.350 0.001 0.000 0.263 183 E C -1.168 175.441 176.600 0.015 0.000 1.046 183 E CA -1.495 54.910 56.400 0.007 0.000 0.908 183 E CB 0.532 30.237 29.700 0.009 0.000 0.963 183 E HN 0.015 nan 8.360 nan 0.000 0.431 184 P HA -0.195 nan 4.420 nan 0.000 0.216 184 P C 1.275 178.601 177.300 0.043 0.000 1.150 184 P CA 1.804 64.932 63.100 0.047 0.000 0.843 184 P CB 0.131 31.857 31.700 0.044 0.000 0.787 185 S N -1.754 113.966 115.700 0.033 0.000 2.474 185 S HA 0.006 4.476 4.470 0.001 0.000 0.235 185 S C 1.878 176.501 174.600 0.039 0.000 0.997 185 S CA 1.082 59.304 58.200 0.036 0.000 0.949 185 S CB -1.280 61.937 63.200 0.028 0.000 0.766 185 S HN 0.237 nan 8.310 nan 0.000 0.517 186 G N 0.995 109.811 108.800 0.027 0.000 3.393 186 G HA2 0.472 4.433 3.960 0.001 0.000 0.255 186 G HA3 0.472 4.433 3.960 0.001 0.000 0.255 186 G C 0.023 174.927 174.900 0.007 0.000 1.097 186 G CA 0.277 45.393 45.100 0.027 0.000 0.780 186 G HN 0.770 nan 8.290 nan 0.000 0.540 187 V N -1.257 118.660 119.914 0.006 0.000 3.007 187 V HA 0.769 4.889 4.120 0.001 0.000 0.311 187 V C -0.057 176.101 176.094 0.106 0.000 1.120 187 V CA -1.715 60.574 62.300 -0.019 0.000 0.980 187 V CB 1.869 33.594 31.823 -0.163 0.000 1.033 187 V HN 0.293 nan 8.190 nan 0.000 0.429 188 I N 0.569 121.241 120.570 0.170 0.000 2.764 188 I HA 0.569 4.740 4.170 0.001 0.000 0.294 188 I C 0.568 176.802 176.117 0.194 0.000 1.045 188 I CA 0.002 61.424 61.300 0.203 0.000 1.340 188 I CB 1.318 39.489 38.000 0.284 0.000 1.436 188 I HN 0.668 nan 8.210 nan 0.000 0.567 189 S N 3.376 119.132 115.700 0.093 0.000 2.544 189 S HA 0.029 4.499 4.470 0.001 0.000 0.290 189 S C 0.326 174.936 174.600 0.016 0.000 1.276 189 S CA 0.267 58.494 58.200 0.045 0.000 1.075 189 S CB -0.595 62.590 63.200 -0.025 0.000 0.849 189 S HN 0.898 nan 8.310 nan 0.000 0.494 190 N N 0.321 119.014 118.700 -0.012 0.000 2.740 190 N HA -0.220 4.520 4.740 0.001 0.000 0.248 190 N C -0.361 175.057 175.510 -0.153 0.000 1.062 190 N CA 0.578 53.544 53.050 -0.140 0.000 0.704 190 N CB -1.658 36.763 38.487 -0.110 0.000 0.968 190 N HN 0.773 nan 8.380 nan 0.000 0.547 191 Y N -1.397 118.905 120.300 0.003 0.000 2.890 191 Y HA 0.090 4.640 4.550 0.001 0.000 0.341 191 Y C 0.761 176.655 175.900 -0.010 0.000 1.269 191 Y CA -0.565 57.543 58.100 0.013 0.000 1.517 191 Y CB 0.283 38.742 38.460 -0.001 0.000 1.314 191 Y HN -0.038 nan 8.280 nan 0.000 0.622 192 T N 4.505 119.098 114.554 0.066 0.000 2.884 192 T HA 0.244 4.594 4.350 0.001 0.000 0.298 192 T C -0.249 174.444 174.700 -0.012 0.000 0.998 192 T CA -0.331 61.746 62.100 -0.039 0.000 1.124 192 T CB 0.527 69.404 68.868 0.016 0.000 0.931 192 T HN 0.806 nan 8.240 nan 0.000 0.531 193 N N 0.000 118.638 118.700 -0.103 0.000 1.763 193 N HA 0.000 4.740 4.740 0.001 0.000 0.220 193 N CA 0.000 53.025 53.050 -0.041 0.000 0.885 193 N CB 0.000 38.485 38.487 -0.004 0.000 1.341 193 N HN 0.000 nan 8.380 nan 0.000 0.667