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 1e9f_1_A DATA FIRST_RESID 4 DATA SEQUENCE RRGALIVLEG VDGAGKSTQS RKLVEALCAA GHRAELLRFP ERSTEIGKLL DATA SEQUENCE SSYLQKKSDV EDHSVHLLFS ANRWEQVPLI KEKLSQGVTL VVDRYAFSGV DATA SEQUENCE AFTGAKENFS LDWCKQPDVG LPKPDLVLFL QLQLADAAKR XXXXXXXYEN DATA SEQUENCE GAFQERALRC FHQLMKDTTL NWKMVDASKS IEAVHEDIRV LSEDAIATAT DATA SEQUENCE EKPLGELWK 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.303 176.300 0.004 0.000 0.893 4 R CA 0.000 56.103 56.100 0.006 0.000 0.921 4 R CB 0.000 30.306 30.300 0.009 0.000 0.687 5 R N 0.811 121.311 120.500 -0.001 0.000 2.641 5 R HA 0.454 4.793 4.340 -0.001 0.000 0.269 5 R C 0.341 176.636 176.300 -0.010 0.000 1.074 5 R CA -0.025 56.072 56.100 -0.006 0.000 1.133 5 R CB 0.499 30.792 30.300 -0.011 0.000 1.029 5 R HN 0.503 nan 8.270 nan 0.000 0.488 6 G N 0.197 108.988 108.800 -0.015 0.000 2.606 6 G HA2 0.401 4.360 3.960 -0.001 0.000 0.252 6 G HA3 0.401 4.360 3.960 -0.001 0.000 0.252 6 G C -0.657 174.215 174.900 -0.046 0.000 1.206 6 G CA -0.455 44.628 45.100 -0.028 0.000 0.861 6 G HN 0.835 nan 8.290 nan 0.000 0.561 7 A N -0.240 122.539 122.820 -0.067 0.000 2.304 7 A HA 0.586 4.906 4.320 -0.001 0.000 0.301 7 A C -0.490 177.035 177.584 -0.099 0.000 1.132 7 A CA -0.497 51.490 52.037 -0.084 0.000 0.819 7 A CB 1.244 20.185 19.000 -0.099 0.000 1.094 7 A HN 0.915 nan 8.150 nan 0.000 0.492 8 L N 3.260 124.414 121.223 -0.115 0.000 2.264 8 L HA 0.597 4.937 4.340 -0.001 0.000 0.287 8 L C -0.927 175.840 176.870 -0.172 0.000 1.039 8 L CA 0.046 54.795 54.840 -0.152 0.000 0.829 8 L CB 0.124 42.078 42.059 -0.175 0.000 1.211 8 L HN 0.537 nan 8.230 nan 0.000 0.427 9 I N 5.770 126.242 120.570 -0.163 0.000 2.389 9 I HA 0.425 4.595 4.170 -0.001 0.000 0.288 9 I C -0.755 175.271 176.117 -0.151 0.000 0.999 9 I CA -0.757 60.452 61.300 -0.151 0.000 1.129 9 I CB 1.921 39.849 38.000 -0.120 0.000 1.288 9 I HN 0.237 nan 8.210 nan 0.000 0.444 10 V N 7.188 127.010 119.914 -0.153 0.000 2.581 10 V HA 0.448 4.567 4.120 -0.001 0.000 0.303 10 V C -0.276 175.790 176.094 -0.048 0.000 1.041 10 V CA -0.681 61.561 62.300 -0.096 0.000 0.907 10 V CB 2.091 33.881 31.823 -0.055 0.000 0.994 10 V HN 0.378 nan 8.190 nan 0.000 0.442 11 L N 4.581 125.806 121.223 0.003 0.000 2.317 11 L HA 0.654 4.993 4.340 -0.001 0.000 0.281 11 L C 0.141 177.042 176.870 0.053 0.000 1.024 11 L CA 0.153 54.993 54.840 -0.000 0.000 0.810 11 L CB 1.356 43.405 42.059 -0.017 0.000 1.240 11 L HN 0.566 nan 8.230 nan 0.000 0.427 12 E N 1.187 121.395 120.200 0.014 0.000 2.392 12 E HA 0.899 5.248 4.350 -0.001 0.000 0.269 12 E C -0.477 175.889 176.600 -0.389 0.000 0.924 12 E CA -0.689 55.717 56.400 0.011 0.000 0.784 12 E CB 2.527 32.366 29.700 0.231 0.000 1.292 12 E HN 0.658 nan 8.360 nan 0.000 0.447 13 G N -0.633 107.834 108.800 -0.555 0.000 2.352 13 G HA2 0.217 4.177 3.960 -0.001 0.000 0.302 13 G HA3 0.217 4.177 3.960 -0.001 0.000 0.302 13 G C -0.414 174.410 174.900 -0.128 0.000 1.370 13 G CA -0.374 44.226 45.100 -0.834 0.000 0.918 13 G HN 0.466 nan 8.290 nan 0.000 0.610 14 V N -1.401 118.531 119.914 0.029 0.000 3.503 14 V HA 0.532 4.652 4.120 -0.001 0.000 0.300 14 V C 0.589 176.814 176.094 0.219 0.000 1.099 14 V CA -0.002 62.492 62.300 0.324 0.000 1.117 14 V CB 0.499 32.484 31.823 0.271 0.000 1.122 14 V HN 0.713 nan 8.190 nan 0.000 0.476 15 D N 0.851 121.409 120.400 0.262 0.000 2.455 15 D HA 0.459 5.099 4.640 -0.001 0.000 0.241 15 D C 1.158 177.510 176.300 0.086 0.000 1.138 15 D CA 1.920 56.001 54.000 0.135 0.000 0.877 15 D CB 0.674 41.547 40.800 0.121 0.000 1.187 15 D HN 1.349 nan 8.370 nan 0.000 0.451 16 G N 1.546 110.373 108.800 0.044 0.000 2.176 16 G HA2 -0.315 3.645 3.960 -0.001 0.000 0.253 16 G HA3 -0.315 3.645 3.960 -0.001 0.000 0.253 16 G C 1.112 176.014 174.900 0.004 0.000 0.979 16 G CA 0.432 45.547 45.100 0.026 0.000 0.641 16 G HN 0.678 nan 8.290 nan 0.000 0.530 17 A N -0.307 122.503 122.820 -0.016 0.000 2.119 17 A HA 0.525 4.844 4.320 -0.001 0.000 0.216 17 A C 2.641 180.187 177.584 -0.063 0.000 1.152 17 A CA 2.238 54.236 52.037 -0.064 0.000 0.708 17 A CB -0.386 18.524 19.000 -0.150 0.000 0.805 17 A HN 2.484 nan 8.150 nan 0.000 0.460 18 G N -1.025 107.751 108.800 -0.039 0.000 2.192 18 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.193 18 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.193 18 G C 0.955 175.835 174.900 -0.033 0.000 0.999 18 G CA 0.487 45.568 45.100 -0.033 0.000 0.659 18 G HN 0.444 nan 8.290 nan 0.000 0.503 19 K N 0.799 121.176 120.400 -0.039 0.000 2.074 19 K HA -0.067 4.253 4.320 -0.001 0.000 0.209 19 K C 2.562 179.154 176.600 -0.013 0.000 1.048 19 K CA 1.786 58.057 56.287 -0.028 0.000 0.926 19 K CB -0.251 32.242 32.500 -0.012 0.000 0.713 19 K HN 0.356 nan 8.250 nan 0.000 0.444 20 S N 0.431 116.125 115.700 -0.009 0.000 2.371 20 S HA -0.087 4.382 4.470 -0.001 0.000 0.224 20 S C 2.084 176.674 174.600 -0.018 0.000 1.029 20 S CA 1.477 59.670 58.200 -0.012 0.000 0.978 20 S CB -0.274 62.920 63.200 -0.010 0.000 0.833 20 S HN 0.322 nan 8.310 nan 0.000 0.466 21 T N 2.440 116.983 114.554 -0.018 0.000 2.684 21 T HA -0.104 4.245 4.350 -0.001 0.000 0.267 21 T C 1.882 176.568 174.700 -0.023 0.000 1.036 21 T CA 1.130 63.215 62.100 -0.024 0.000 1.148 21 T CB -0.267 68.589 68.868 -0.022 0.000 0.863 21 T HN 0.283 nan 8.240 nan 0.000 0.436 22 Q N 0.841 120.636 119.800 -0.008 0.000 2.245 22 Q HA -0.003 4.337 4.340 -0.001 0.000 0.201 22 Q C 2.766 178.778 176.000 0.020 0.000 0.955 22 Q CA 1.257 57.072 55.803 0.021 0.000 0.870 22 Q CB -0.503 28.250 28.738 0.024 0.000 0.945 22 Q HN 0.698 nan 8.270 nan 0.000 0.461 23 S N 0.687 116.385 115.700 -0.003 0.000 2.355 23 S HA -0.122 4.347 4.470 -0.001 0.000 0.222 23 S C 1.980 176.571 174.600 -0.014 0.000 1.031 23 S CA 0.645 58.840 58.200 -0.009 0.000 0.993 23 S CB -0.177 63.013 63.200 -0.017 0.000 0.859 23 S HN 0.251 nan 8.310 nan 0.000 0.453 24 R N 1.341 121.826 120.500 -0.025 0.000 2.080 24 R HA 0.017 4.356 4.340 -0.001 0.000 0.236 24 R C 2.648 178.921 176.300 -0.046 0.000 1.137 24 R CA 1.797 57.876 56.100 -0.036 0.000 0.943 24 R CB -0.311 29.964 30.300 -0.042 0.000 0.846 24 R HN 0.479 nan 8.270 nan 0.000 0.431 25 K N 0.344 120.702 120.400 -0.070 0.000 2.148 25 K HA -0.129 4.191 4.320 -0.001 0.000 0.204 25 K C 2.009 178.584 176.600 -0.042 0.000 1.050 25 K CA 0.732 56.923 56.287 -0.160 0.000 0.942 25 K CB -0.140 32.153 32.500 -0.346 0.000 0.724 25 K HN 0.029 nan 8.250 nan 0.000 0.446 26 L N 0.813 122.085 121.223 0.081 0.000 2.027 26 L HA -0.149 4.190 4.340 -0.001 0.000 0.206 26 L C 1.964 178.876 176.870 0.069 0.000 1.074 26 L CA 1.544 56.471 54.840 0.144 0.000 0.745 26 L CB -0.402 41.700 42.059 0.073 0.000 0.898 26 L HN -0.124 nan 8.230 nan 0.000 0.433 27 V N 0.019 119.944 119.914 0.019 0.000 2.343 27 V HA -0.307 3.813 4.120 -0.001 0.000 0.247 27 V C 2.614 178.718 176.094 0.017 0.000 1.051 27 V CA 2.001 64.304 62.300 0.006 0.000 1.036 27 V CB -0.716 31.099 31.823 -0.013 0.000 0.654 27 V HN 0.631 nan 8.190 nan 0.000 0.451 28 E N 0.289 120.491 120.200 0.004 0.000 2.058 28 E HA -0.250 4.099 4.350 -0.001 0.000 0.194 28 E C 2.234 178.852 176.600 0.031 0.000 0.997 28 E CA 1.535 57.934 56.400 -0.001 0.000 0.801 28 E CB -0.224 29.453 29.700 -0.040 0.000 0.746 28 E HN 0.564 nan 8.360 nan 0.000 0.450 29 A N 1.124 123.986 122.820 0.071 0.000 1.873 29 A HA -0.137 4.183 4.320 -0.001 0.000 0.215 29 A C 2.252 179.907 177.584 0.118 0.000 1.186 29 A CA 1.187 53.300 52.037 0.126 0.000 0.616 29 A CB -0.721 18.445 19.000 0.276 0.000 0.823 29 A HN 0.318 nan 8.150 nan 0.000 0.442 30 L N -0.752 120.540 121.223 0.116 0.000 2.042 30 L HA -0.272 4.068 4.340 -0.001 0.000 0.210 30 L C 2.726 179.702 176.870 0.177 0.000 1.076 30 L CA 1.381 56.322 54.840 0.167 0.000 0.749 30 L CB -0.738 41.351 42.059 0.051 0.000 0.893 30 L HN 0.497 nan 8.230 nan 0.000 0.432 31 C N -0.371 118.986 119.300 0.096 0.000 2.440 31 C HA -0.079 4.381 4.460 -0.001 0.000 0.278 31 C C 3.086 178.101 174.990 0.042 0.000 1.295 31 C CA 0.635 59.692 59.018 0.066 0.000 1.738 31 C CB -0.972 26.789 27.740 0.034 0.000 1.987 31 C HN 0.607 nan 8.230 nan 0.000 0.492 32 A N 0.073 122.917 122.820 0.041 0.000 2.067 32 A HA 0.221 4.541 4.320 -0.001 0.000 0.219 32 A C 2.019 179.613 177.584 0.015 0.000 1.158 32 A CA 1.613 53.664 52.037 0.023 0.000 0.661 32 A CB -0.441 18.574 19.000 0.025 0.000 0.801 32 A HN 0.585 nan 8.150 nan 0.000 0.452 33 A N -1.548 121.290 122.820 0.030 0.000 2.370 33 A HA 0.453 4.773 4.320 -0.001 0.000 0.238 33 A C 1.566 179.072 177.584 -0.131 0.000 1.289 33 A CA 0.904 52.931 52.037 -0.017 0.000 0.885 33 A CB -1.066 17.956 19.000 0.038 0.000 0.961 33 A HN 1.771 nan 8.150 nan 0.000 0.499 34 G N -0.789 107.958 108.800 -0.087 0.000 2.143 34 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.249 34 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.249 34 G C 0.125 174.939 174.900 -0.143 0.000 0.981 34 G CA 0.311 45.342 45.100 -0.114 0.000 0.665 34 G HN 0.675 nan 8.290 nan 0.000 0.528 35 H N -0.029 119.038 119.070 -0.005 0.000 2.551 35 H HA 0.433 4.989 4.556 -0.000 0.000 0.358 35 H C 0.823 176.145 175.328 -0.009 0.000 1.151 35 H CA -0.145 55.898 56.048 -0.008 0.000 1.374 35 H CB 0.742 30.498 29.762 -0.009 0.000 1.473 35 H HN 0.199 nan 8.280 nan 0.000 0.574 36 R N 0.822 121.400 120.500 0.129 0.000 2.202 36 R HA 0.541 4.881 4.340 -0.001 0.000 0.334 36 R C -0.813 175.519 176.300 0.052 0.000 1.036 36 R CA -0.325 55.814 56.100 0.065 0.000 0.878 36 R CB 0.772 31.096 30.300 0.039 0.000 1.067 36 R HN 0.663 nan 8.270 nan 0.000 0.457 37 A N 3.345 126.184 122.820 0.032 0.000 2.547 37 A HA 0.490 4.809 4.320 -0.001 0.000 0.297 37 A C -1.256 176.323 177.584 -0.008 0.000 1.056 37 A CA -0.806 51.231 52.037 0.000 0.000 0.688 37 A CB 1.632 20.629 19.000 -0.005 0.000 1.282 37 A HN 0.689 nan 8.150 nan 0.000 0.400 38 E N 0.278 120.463 120.200 -0.024 0.000 2.367 38 E HA 0.510 4.860 4.350 -0.001 0.000 0.273 38 E C -1.560 175.015 176.600 -0.043 0.000 0.903 38 E CA -0.937 55.446 56.400 -0.029 0.000 0.764 38 E CB 2.687 32.371 29.700 -0.027 0.000 1.252 38 E HN 0.535 nan 8.360 nan 0.000 0.446 39 L N 2.696 123.891 121.223 -0.046 0.000 2.312 39 L HA 0.518 4.858 4.340 -0.001 0.000 0.281 39 L C -1.532 175.287 176.870 -0.085 0.000 1.070 39 L CA -0.032 54.772 54.840 -0.060 0.000 0.805 39 L CB 0.548 42.575 42.059 -0.054 0.000 1.174 39 L HN 0.481 nan 8.230 nan 0.000 0.434 40 L N 5.009 126.164 121.223 -0.113 0.000 2.350 40 L HA 0.739 5.079 4.340 -0.001 0.000 0.260 40 L C -0.819 175.903 176.870 -0.248 0.000 1.015 40 L CA -1.025 53.697 54.840 -0.198 0.000 0.821 40 L CB 2.100 44.037 42.059 -0.202 0.000 1.370 40 L HN 0.678 nan 8.230 nan 0.000 0.416 41 R N 0.858 121.102 120.500 -0.427 0.000 2.740 41 R HA 0.600 4.939 4.340 -0.001 0.000 0.273 41 R C -2.291 173.608 176.300 -0.668 0.000 0.998 41 R CA -0.549 55.342 56.100 -0.349 0.000 0.900 41 R CB 1.743 31.948 30.300 -0.159 0.000 1.223 41 R HN 0.309 nan 8.270 nan 0.000 0.466 42 F N 1.742 121.749 119.950 0.096 0.000 2.540 42 F HA 0.537 5.064 4.527 -0.000 0.000 0.317 42 F C -1.875 174.007 175.800 0.137 0.000 1.104 42 F CA -2.241 55.831 58.000 0.121 0.000 0.913 42 F CB 2.093 41.176 39.000 0.138 0.000 1.170 42 F HN 0.370 nan 8.300 nan 0.000 0.450 43 P HA 0.075 nan 4.420 nan 0.000 0.272 43 P C -0.841 176.547 177.300 0.147 0.000 1.230 43 P CA -0.250 63.084 63.100 0.390 0.000 0.788 43 P CB 1.099 32.994 31.700 0.324 0.000 0.949 44 E N 1.593 121.863 120.200 0.116 0.000 2.028 44 E HA 0.139 4.489 4.350 -0.001 0.000 0.266 44 E C 0.605 177.214 176.600 0.015 0.000 0.962 44 E CA -0.248 56.130 56.400 -0.037 0.000 0.784 44 E CB 0.009 29.634 29.700 -0.126 0.000 1.114 44 E HN 0.173 nan 8.360 nan 0.000 0.414 45 R N 1.849 122.353 120.500 0.007 0.000 2.316 45 R HA -0.034 4.306 4.340 -0.001 0.000 0.202 45 R C 1.624 177.923 176.300 -0.000 0.000 1.029 45 R CA 1.014 57.119 56.100 0.008 0.000 1.018 45 R CB 0.034 30.340 30.300 0.011 0.000 0.888 45 R HN 0.509 nan 8.270 nan 0.000 0.471 46 S N -0.137 115.560 115.700 -0.006 0.000 2.470 46 S HA -0.065 4.404 4.470 -0.001 0.000 0.225 46 S C 1.263 175.864 174.600 0.002 0.000 1.006 46 S CA 0.398 58.594 58.200 -0.006 0.000 0.934 46 S CB -0.220 62.971 63.200 -0.014 0.000 0.778 46 S HN 0.301 nan 8.310 nan 0.000 0.517 47 T N -0.059 114.500 114.554 0.010 0.000 2.754 47 T HA 0.379 4.729 4.350 -0.001 0.000 0.286 47 T C 0.793 175.499 174.700 0.010 0.000 0.997 47 T CA -0.287 61.823 62.100 0.016 0.000 0.982 47 T CB 0.501 69.389 68.868 0.034 0.000 1.027 47 T HN 0.216 nan 8.240 nan 0.000 0.529 48 E N 0.211 120.417 120.200 0.011 0.000 2.070 48 E HA -0.094 4.256 4.350 -0.001 0.000 0.197 48 E C 1.971 178.569 176.600 -0.002 0.000 1.004 48 E CA 1.539 57.942 56.400 0.005 0.000 0.805 48 E CB -0.557 29.147 29.700 0.008 0.000 0.744 48 E HN 0.655 nan 8.360 nan 0.000 0.451 49 I N 0.648 121.219 120.570 0.002 0.000 2.252 49 I HA -0.159 4.011 4.170 -0.001 0.000 0.245 49 I C 2.452 178.547 176.117 -0.036 0.000 1.102 49 I CA 1.221 62.512 61.300 -0.016 0.000 1.385 49 I CB -0.524 37.475 38.000 -0.002 0.000 1.064 49 I HN 0.197 nan 8.210 nan 0.000 0.414 50 G N 1.386 110.180 108.800 -0.010 0.000 2.448 50 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.219 50 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.219 50 G C 1.664 176.547 174.900 -0.027 0.000 1.127 50 G CA 0.443 45.533 45.100 -0.017 0.000 0.766 50 G HN 0.295 nan 8.290 nan 0.000 0.552 51 K N 0.796 121.185 120.400 -0.018 0.000 2.026 51 K HA -0.043 4.277 4.320 -0.001 0.000 0.208 51 K C 2.448 179.037 176.600 -0.018 0.000 1.048 51 K CA 0.984 57.264 56.287 -0.012 0.000 0.929 51 K CB -0.802 31.694 32.500 -0.006 0.000 0.713 51 K HN 0.429 nan 8.250 nan 0.000 0.439 52 L N 0.962 122.166 121.223 -0.033 0.000 2.083 52 L HA -0.136 4.204 4.340 -0.001 0.000 0.209 52 L C 2.604 179.439 176.870 -0.058 0.000 1.083 52 L CA 1.018 55.836 54.840 -0.036 0.000 0.752 52 L CB -0.960 41.067 42.059 -0.053 0.000 0.899 52 L HN -0.002 nan 8.230 nan 0.000 0.433 53 L N -0.493 120.645 121.223 -0.143 0.000 2.083 53 L HA -0.182 4.157 4.340 -0.001 0.000 0.209 53 L C 2.938 179.800 176.870 -0.012 0.000 1.083 53 L CA 1.245 55.934 54.840 -0.251 0.000 0.752 53 L CB -0.576 41.169 42.059 -0.523 0.000 0.899 53 L HN 0.274 nan 8.230 nan 0.000 0.433 54 S N -0.829 114.874 115.700 0.004 0.000 2.348 54 S HA -0.248 4.222 4.470 -0.001 0.000 0.221 54 S C 2.335 176.964 174.600 0.048 0.000 1.033 54 S CA 1.874 60.098 58.200 0.041 0.000 1.010 54 S CB -0.223 62.989 63.200 0.020 0.000 0.891 54 S HN 0.410 nan 8.310 nan 0.000 0.442 55 S N -0.597 115.128 115.700 0.042 0.000 2.370 55 S HA -0.174 4.296 4.470 -0.001 0.000 0.226 55 S C 1.680 176.318 174.600 0.063 0.000 1.033 55 S CA 1.715 59.939 58.200 0.040 0.000 1.011 55 S CB -0.788 62.435 63.200 0.038 0.000 0.852 55 S HN 0.737 nan 8.310 nan 0.000 0.457 56 Y N 1.830 122.112 120.300 -0.030 0.000 2.097 56 Y HA -0.087 4.463 4.550 -0.001 0.000 0.282 56 Y C 1.982 177.888 175.900 0.009 0.000 1.152 56 Y CA 1.823 59.914 58.100 -0.015 0.000 1.136 56 Y CB -0.713 37.724 38.460 -0.039 0.000 0.975 56 Y HN 0.249 nan 8.280 nan 0.000 0.498 57 L N 0.023 121.258 121.223 0.020 0.000 2.191 57 L HA -0.237 4.102 4.340 -0.001 0.000 0.212 57 L C 2.048 178.857 176.870 -0.103 0.000 1.103 57 L CA 1.488 56.292 54.840 -0.059 0.000 0.769 57 L CB -0.431 41.704 42.059 0.126 0.000 0.908 57 L HN 0.362 nan 8.230 nan 0.000 0.438 58 Q N -0.066 119.699 119.800 -0.059 0.000 2.365 58 Q HA 0.003 4.342 4.340 -0.001 0.000 0.203 58 Q C -0.216 175.739 176.000 -0.075 0.000 0.929 58 Q CA -0.088 55.684 55.803 -0.052 0.000 0.948 58 Q CB 0.325 29.052 28.738 -0.020 0.000 1.043 58 Q HN 0.235 nan 8.270 nan 0.000 0.505 59 K N 0.798 121.119 120.400 -0.131 0.000 3.419 59 K HA -0.224 4.095 4.320 -0.001 0.000 0.272 59 K C -0.064 176.499 176.600 -0.061 0.000 0.973 59 K CA 0.580 56.789 56.287 -0.129 0.000 0.749 59 K CB -0.791 31.634 32.500 -0.126 0.000 1.403 59 K HN 0.264 nan 8.250 nan 0.000 0.456 60 K N -0.515 119.864 120.400 -0.034 0.000 2.402 60 K HA 0.054 4.374 4.320 -0.001 0.000 0.203 60 K C 0.406 177.014 176.600 0.013 0.000 1.077 60 K CA 0.314 56.597 56.287 -0.008 0.000 1.051 60 K CB 1.269 33.769 32.500 -0.001 0.000 0.907 60 K HN 0.290 nan 8.250 nan 0.000 0.554 61 S N 0.842 116.559 115.700 0.028 0.000 2.533 61 S HA 0.313 4.782 4.470 -0.001 0.000 0.271 61 S C -1.967 172.706 174.600 0.122 0.000 1.143 61 S CA -0.890 57.353 58.200 0.071 0.000 0.891 61 S CB 2.109 65.366 63.200 0.095 0.000 1.105 61 S HN -0.030 nan 8.310 nan 0.000 0.468 62 D N 2.223 122.695 120.400 0.120 0.000 2.303 62 D HA 0.540 5.180 4.640 -0.001 0.000 0.236 62 D C -0.809 175.600 176.300 0.182 0.000 1.068 62 D CA -0.129 53.970 54.000 0.164 0.000 0.830 62 D CB 1.949 42.806 40.800 0.096 0.000 1.109 62 D HN 0.429 nan 8.370 nan 0.000 0.496 63 V N 2.414 122.480 119.914 0.253 0.000 2.540 63 V HA 0.120 4.240 4.120 -0.001 0.000 0.302 63 V C 0.512 176.673 176.094 0.112 0.000 1.035 63 V CA -0.977 61.387 62.300 0.106 0.000 0.873 63 V CB 2.150 33.944 31.823 -0.049 0.000 0.992 63 V HN 0.425 nan 8.190 nan 0.000 0.428 64 E N 2.841 123.105 120.200 0.106 0.000 2.534 64 E HA -0.107 4.243 4.350 -0.001 0.000 0.264 64 E C 0.519 177.215 176.600 0.161 0.000 0.981 64 E CA 0.232 56.717 56.400 0.142 0.000 0.948 64 E CB 0.801 30.587 29.700 0.143 0.000 0.934 64 E HN 0.668 nan 8.360 nan 0.000 0.459 65 D N 3.383 123.899 120.400 0.194 0.000 2.123 65 D HA -0.186 4.454 4.640 -0.001 0.000 0.196 65 D C 1.532 177.928 176.300 0.160 0.000 0.992 65 D CA 1.523 55.614 54.000 0.152 0.000 0.833 65 D CB -0.112 40.792 40.800 0.173 0.000 0.954 65 D HN 0.572 nan 8.370 nan 0.000 0.455 66 H N -0.128 119.143 119.070 0.336 0.000 2.357 66 H HA 0.061 4.616 4.556 -0.001 0.000 0.301 66 H C 2.372 177.924 175.328 0.373 0.000 1.082 66 H CA 1.248 57.541 56.048 0.408 0.000 1.342 66 H CB -0.186 29.712 29.762 0.226 0.000 1.389 66 H HN -0.057 nan 8.280 nan 0.000 0.511 67 S N -0.202 115.705 115.700 0.344 0.000 2.370 67 S HA -0.172 4.297 4.470 -0.001 0.000 0.226 67 S C 2.338 177.002 174.600 0.106 0.000 1.033 67 S CA 1.217 59.537 58.200 0.201 0.000 1.011 67 S CB -0.439 62.830 63.200 0.116 0.000 0.852 67 S HN 0.249 nan 8.310 nan 0.000 0.457 68 V N 0.839 120.769 119.914 0.027 0.000 2.548 68 V HA -0.126 3.994 4.120 -0.001 0.000 0.249 68 V C 2.052 178.194 176.094 0.081 0.000 1.055 68 V CA 2.066 64.261 62.300 -0.176 0.000 1.065 68 V CB -0.471 30.946 31.823 -0.676 0.000 0.681 68 V HN 0.594 nan 8.190 nan 0.000 0.462 69 H N -0.033 119.132 119.070 0.158 0.000 2.319 69 H HA -0.147 4.409 4.556 -0.001 0.000 0.299 69 H C 2.021 177.494 175.328 0.242 0.000 1.092 69 H CA 2.552 58.754 56.048 0.256 0.000 1.302 69 H CB -0.191 29.750 29.762 0.297 0.000 1.373 69 H HN 0.412 nan 8.280 nan 0.000 0.497 70 L N -0.195 121.214 121.223 0.310 0.000 2.131 70 L HA -0.160 4.180 4.340 -0.001 0.000 0.210 70 L C 2.458 179.367 176.870 0.065 0.000 1.092 70 L CA 0.779 55.727 54.840 0.179 0.000 0.759 70 L CB -0.359 41.829 42.059 0.215 0.000 0.903 70 L HN 0.343 nan 8.230 nan 0.000 0.435 71 L N -1.496 119.735 121.223 0.013 0.000 2.056 71 L HA -0.191 4.149 4.340 -0.001 0.000 0.207 71 L C 2.544 179.353 176.870 -0.103 0.000 1.078 71 L CA 1.213 56.005 54.840 -0.080 0.000 0.749 71 L CB -0.487 41.458 42.059 -0.190 0.000 0.901 71 L HN 0.093 nan 8.230 nan 0.000 0.433 72 F N -0.273 119.617 119.950 -0.100 0.000 2.095 72 F HA -0.282 4.245 4.527 -0.001 0.000 0.298 72 F C 3.024 178.734 175.800 -0.150 0.000 1.104 72 F CA 1.876 59.807 58.000 -0.114 0.000 1.232 72 F CB -0.815 38.092 39.000 -0.155 0.000 0.987 72 F HN 0.019 nan 8.300 nan 0.000 0.475 73 S N -0.226 115.472 115.700 -0.004 0.000 2.356 73 S HA -0.188 4.282 4.470 -0.001 0.000 0.223 73 S C 2.321 176.972 174.600 0.084 0.000 1.032 73 S CA 1.161 59.338 58.200 -0.039 0.000 1.005 73 S CB -0.640 62.557 63.200 -0.004 0.000 0.867 73 S HN 0.303 nan 8.310 nan 0.000 0.449 74 A N 1.870 124.761 122.820 0.117 0.000 1.978 74 A HA -0.167 4.153 4.320 -0.001 0.000 0.220 74 A C 2.061 179.721 177.584 0.127 0.000 1.170 74 A CA 1.797 53.925 52.037 0.152 0.000 0.636 74 A CB -1.114 17.927 19.000 0.069 0.000 0.810 74 A HN 0.806 nan 8.150 nan 0.000 0.448 75 N N -0.668 118.074 118.700 0.071 0.000 2.244 75 N HA -0.156 4.584 4.740 -0.001 0.000 0.183 75 N C 1.977 177.563 175.510 0.127 0.000 1.016 75 N CA 0.994 54.111 53.050 0.110 0.000 0.866 75 N CB -0.101 38.458 38.487 0.119 0.000 0.980 75 N HN 0.530 nan 8.380 nan 0.000 0.430 76 R N -0.440 119.984 120.500 -0.127 0.000 2.066 76 R HA -0.096 4.244 4.340 -0.001 0.000 0.232 76 R C 1.997 178.154 176.300 -0.240 0.000 1.131 76 R CA 1.563 57.368 56.100 -0.492 0.000 0.955 76 R CB -0.353 29.383 30.300 -0.941 0.000 0.851 76 R HN 0.347 nan 8.270 nan 0.000 0.432 77 W N 1.952 123.177 121.300 -0.126 0.000 2.350 77 W HA -0.193 4.467 4.660 -0.001 0.000 0.289 77 W C 2.192 178.709 176.519 -0.003 0.000 1.215 77 W CA 1.392 58.699 57.345 -0.064 0.000 1.236 77 W CB -0.068 29.353 29.460 -0.065 0.000 1.130 77 W HN 0.314 nan 8.180 nan 0.000 0.541 78 E N -0.429 119.911 120.200 0.234 0.000 2.268 78 E HA -0.218 4.132 4.350 -0.001 0.000 0.195 78 E C 1.580 178.275 176.600 0.158 0.000 0.995 78 E CA 0.950 57.454 56.400 0.173 0.000 0.836 78 E CB -0.403 29.374 29.700 0.130 0.000 0.763 78 E HN 0.252 nan 8.360 nan 0.000 0.491 79 Q N 0.552 120.460 119.800 0.180 0.000 2.360 79 Q HA 0.094 4.434 4.340 -0.001 0.000 0.202 79 Q C 2.179 178.262 176.000 0.139 0.000 0.915 79 Q CA 0.191 56.104 55.803 0.183 0.000 0.943 79 Q CB 0.648 29.587 28.738 0.335 0.000 1.064 79 Q HN 0.241 nan 8.270 nan 0.000 0.511 80 V N 1.753 121.737 119.914 0.116 0.000 2.332 80 V HA -0.202 3.918 4.120 -0.001 0.000 0.248 80 V C -0.720 175.427 176.094 0.089 0.000 1.055 80 V CA 1.952 64.300 62.300 0.081 0.000 1.038 80 V CB -1.418 30.464 31.823 0.098 0.000 0.651 80 V HN 0.227 nan 8.190 nan 0.000 0.450 81 P HA -0.127 nan 4.420 nan 0.000 0.216 81 P C 1.914 179.247 177.300 0.055 0.000 1.153 81 P CA 1.070 64.213 63.100 0.073 0.000 0.848 81 P CB -0.061 31.682 31.700 0.072 0.000 0.787 82 L N -0.679 120.578 121.223 0.058 0.000 1.994 82 L HA -0.155 4.185 4.340 -0.001 0.000 0.208 82 L C 2.186 179.078 176.870 0.035 0.000 1.071 82 L CA 1.864 56.730 54.840 0.043 0.000 0.745 82 L CB -1.266 40.820 42.059 0.046 0.000 0.892 82 L HN -0.158 nan 8.230 nan 0.000 0.431 83 I N -0.189 120.409 120.570 0.047 0.000 2.118 83 I HA -0.352 3.817 4.170 -0.001 0.000 0.241 83 I C 2.507 178.631 176.117 0.012 0.000 1.070 83 I CA 1.846 63.165 61.300 0.031 0.000 1.327 83 I CB -0.457 37.566 38.000 0.040 0.000 1.034 83 I HN 0.305 nan 8.210 nan 0.000 0.405 84 K N 0.103 120.515 120.400 0.021 0.000 2.148 84 K HA -0.207 4.113 4.320 -0.001 0.000 0.204 84 K C 2.016 178.624 176.600 0.012 0.000 1.050 84 K CA 1.210 57.505 56.287 0.014 0.000 0.942 84 K CB -0.195 32.321 32.500 0.027 0.000 0.724 84 K HN 0.420 nan 8.250 nan 0.000 0.446 85 E N 1.478 121.689 120.200 0.018 0.000 2.015 85 E HA -0.181 4.168 4.350 -0.001 0.000 0.191 85 E C 1.839 178.444 176.600 0.007 0.000 0.991 85 E CA 1.065 57.473 56.400 0.014 0.000 0.802 85 E CB 0.252 29.962 29.700 0.017 0.000 0.759 85 E HN -0.001 nan 8.360 nan 0.000 0.447 86 K N 0.639 121.042 120.400 0.005 0.000 2.044 86 K HA -0.162 4.157 4.320 -0.001 0.000 0.210 86 K C 2.359 178.956 176.600 -0.006 0.000 1.049 86 K CA 1.095 57.382 56.287 -0.001 0.000 0.927 86 K CB -0.638 31.859 32.500 -0.005 0.000 0.713 86 K HN 0.294 nan 8.250 nan 0.000 0.443 87 L N 1.394 122.611 121.223 -0.010 0.000 2.042 87 L HA -0.218 4.121 4.340 -0.001 0.000 0.210 87 L C 2.641 179.506 176.870 -0.009 0.000 1.076 87 L CA 1.761 56.591 54.840 -0.017 0.000 0.749 87 L CB -0.820 41.224 42.059 -0.025 0.000 0.893 87 L HN 0.250 nan 8.230 nan 0.000 0.432 88 S N -0.496 115.203 115.700 -0.003 0.000 2.419 88 S HA -0.247 4.223 4.470 -0.001 0.000 0.233 88 S C 1.702 176.303 174.600 0.002 0.000 1.016 88 S CA 1.007 59.207 58.200 0.000 0.000 0.974 88 S CB -0.418 62.785 63.200 0.004 0.000 0.786 88 S HN 0.538 nan 8.310 nan 0.000 0.492 89 Q N 0.732 120.533 119.800 0.002 0.000 2.415 89 Q HA 0.354 4.694 4.340 -0.001 0.000 0.206 89 Q C 1.223 177.225 176.000 0.004 0.000 0.946 89 Q CA 0.262 56.067 55.803 0.003 0.000 0.951 89 Q CB 0.005 28.745 28.738 0.004 0.000 1.026 89 Q HN 0.793 nan 8.270 nan 0.000 0.510 90 G N 0.121 108.923 108.800 0.003 0.000 2.141 90 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.231 90 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.231 90 G C -0.003 174.902 174.900 0.009 0.000 0.984 90 G CA -0.178 44.926 45.100 0.008 0.000 0.660 90 G HN 0.209 nan 8.290 nan 0.000 0.525 91 V N 1.645 121.560 119.914 0.000 0.000 2.406 91 V HA 0.544 4.663 4.120 -0.001 0.000 0.272 91 V C 0.924 177.006 176.094 -0.021 0.000 1.043 91 V CA 0.023 62.321 62.300 -0.003 0.000 0.915 91 V CB 1.427 33.247 31.823 -0.005 0.000 0.988 91 V HN 0.268 nan 8.190 nan 0.000 0.466 92 T N 7.002 121.538 114.554 -0.030 0.000 2.869 92 T HA 0.538 4.887 4.350 -0.001 0.000 0.295 92 T C -0.197 174.466 174.700 -0.062 0.000 0.987 92 T CA -0.038 62.025 62.100 -0.061 0.000 1.109 92 T CB 0.299 69.106 68.868 -0.101 0.000 0.932 92 T HN 0.365 nan 8.240 nan 0.000 0.518 93 L N 3.729 124.908 121.223 -0.074 0.000 2.313 93 L HA 0.579 4.919 4.340 -0.001 0.000 0.283 93 L C -0.487 176.329 176.870 -0.091 0.000 1.013 93 L CA -1.035 53.761 54.840 -0.074 0.000 0.816 93 L CB 1.769 43.784 42.059 -0.073 0.000 1.236 93 L HN 0.301 nan 8.230 nan 0.000 0.419 94 V N 4.402 124.270 119.914 -0.077 0.000 2.370 94 V HA 0.380 4.499 4.120 -0.001 0.000 0.283 94 V C -0.096 175.957 176.094 -0.070 0.000 1.023 94 V CA -0.554 61.702 62.300 -0.074 0.000 0.857 94 V CB 1.968 33.758 31.823 -0.055 0.000 0.985 94 V HN 0.423 nan 8.190 nan 0.000 0.443 95 V N 3.811 123.684 119.914 -0.068 0.000 2.378 95 V HA 0.336 4.456 4.120 -0.001 0.000 0.288 95 V C -0.287 175.824 176.094 0.027 0.000 1.016 95 V CA -0.622 61.658 62.300 -0.034 0.000 0.840 95 V CB 1.861 33.644 31.823 -0.068 0.000 0.994 95 V HN 0.901 nan 8.190 nan 0.000 0.431 96 D N 6.498 126.916 120.400 0.029 0.000 2.453 96 D HA 0.376 5.016 4.640 -0.001 0.000 0.223 96 D C 0.261 176.651 176.300 0.150 0.000 1.183 96 D CA 0.070 54.104 54.000 0.057 0.000 0.933 96 D CB -0.195 40.610 40.800 0.007 0.000 1.038 96 D HN 0.585 nan 8.370 nan 0.000 0.513 97 R N 1.071 121.703 120.500 0.221 0.000 0.930 97 R HA -0.203 4.136 4.340 -0.001 0.000 0.432 97 R C -1.477 175.124 176.300 0.501 0.000 1.364 97 R CA 0.004 56.305 56.100 0.335 0.000 1.105 97 R CB -1.088 29.383 30.300 0.286 0.000 3.282 97 R HN 0.520 nan 8.270 nan 0.000 0.518 98 Y N 0.211 120.667 120.300 0.260 0.000 3.193 98 Y HA 0.582 5.131 4.550 -0.001 0.000 0.256 98 Y C 0.940 176.760 175.900 -0.133 0.000 2.210 98 Y CA 0.392 58.513 58.100 0.036 0.000 0.989 98 Y CB -0.057 38.400 38.460 -0.005 0.000 1.988 98 Y HN 0.584 nan 8.280 nan 0.000 0.441 99 A N 0.420 122.761 122.820 -0.798 0.000 1.978 99 A HA -0.141 4.179 4.320 -0.001 0.000 0.220 99 A C 1.824 179.235 177.584 -0.289 0.000 1.170 99 A CA 2.102 53.690 52.037 -0.748 0.000 0.636 99 A CB -1.312 16.961 19.000 -1.212 0.000 0.810 99 A HN 0.556 nan 8.150 nan 0.000 0.448 100 F N 0.422 120.540 119.950 0.280 0.000 2.095 100 F HA -0.144 4.382 4.527 -0.001 0.000 0.298 100 F C 2.795 178.834 175.800 0.399 0.000 1.104 100 F CA 1.425 59.724 58.000 0.500 0.000 1.232 100 F CB -1.014 38.414 39.000 0.714 0.000 0.987 100 F HN 0.106 nan 8.300 nan 0.000 0.475 101 S N 0.160 116.230 115.700 0.615 0.000 2.382 101 S HA -0.127 4.343 4.470 -0.001 0.000 0.228 101 S C 2.505 177.263 174.600 0.264 0.000 1.027 101 S CA 1.125 59.643 58.200 0.530 0.000 0.991 101 S CB -1.102 62.382 63.200 0.473 0.000 0.823 101 S HN 0.521 nan 8.310 nan 0.000 0.469 102 G N 1.123 109.978 108.800 0.091 0.000 2.491 102 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.218 102 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.218 102 G C 1.438 176.395 174.900 0.094 0.000 1.180 102 G CA 1.286 46.346 45.100 -0.067 0.000 0.774 102 G HN 0.448 nan 8.290 nan 0.000 0.562 103 V N 1.243 121.252 119.914 0.159 0.000 2.488 103 V HA 0.023 4.142 4.120 -0.001 0.000 0.246 103 V C 3.271 179.356 176.094 -0.016 0.000 1.046 103 V CA 1.757 64.150 62.300 0.154 0.000 1.053 103 V CB -0.564 31.344 31.823 0.142 0.000 0.679 103 V HN 0.486 nan 8.190 nan 0.000 0.458 104 A N -0.345 122.372 122.820 -0.172 0.000 1.902 104 A HA -0.165 4.154 4.320 -0.001 0.000 0.217 104 A C 2.013 179.246 177.584 -0.586 0.000 1.181 104 A CA 1.797 53.498 52.037 -0.560 0.000 0.623 104 A CB -0.638 17.540 19.000 -1.371 0.000 0.818 104 A HN 0.482 nan 8.150 nan 0.000 0.443 105 F N 0.045 119.904 119.950 -0.152 0.000 2.187 105 F HA -0.050 4.477 4.527 -0.001 0.000 0.295 105 F C 2.733 178.560 175.800 0.045 0.000 1.091 105 F CA 1.730 59.740 58.000 0.017 0.000 1.308 105 F CB -0.613 38.429 39.000 0.070 0.000 1.030 105 F HN 0.108 nan 8.300 nan 0.000 0.487 106 T N -0.878 113.740 114.554 0.107 0.000 2.812 106 T HA -0.062 4.288 4.350 -0.001 0.000 0.264 106 T C 2.318 176.884 174.700 -0.224 0.000 1.042 106 T CA 1.285 63.334 62.100 -0.086 0.000 1.140 106 T CB -0.920 67.962 68.868 0.023 0.000 0.870 106 T HN 0.390 nan 8.240 nan 0.000 0.445 107 G N 0.925 109.659 108.800 -0.111 0.000 2.535 107 G HA2 0.012 3.972 3.960 -0.001 0.000 0.218 107 G HA3 0.012 3.972 3.960 -0.001 0.000 0.218 107 G C 1.572 176.392 174.900 -0.133 0.000 1.122 107 G CA 0.768 45.826 45.100 -0.069 0.000 0.769 107 G HN 0.571 nan 8.290 nan 0.000 0.549 108 A N -0.207 122.464 122.820 -0.248 0.000 2.119 108 A HA 0.262 4.582 4.320 -0.001 0.000 0.216 108 A C 1.431 178.880 177.584 -0.224 0.000 1.152 108 A CA 0.499 52.285 52.037 -0.418 0.000 0.708 108 A CB 0.037 18.460 19.000 -0.962 0.000 0.805 108 A HN 0.380 nan 8.150 nan 0.000 0.460 109 K N 0.262 120.654 120.400 -0.014 0.000 2.107 109 K HA 0.326 4.645 4.320 -0.001 0.000 0.251 109 K C -0.175 176.548 176.600 0.204 0.000 1.012 109 K CA -0.579 55.806 56.287 0.164 0.000 0.920 109 K CB 0.486 33.072 32.500 0.143 0.000 1.033 109 K HN 0.092 nan 8.250 nan 0.000 0.478 110 E N 1.645 121.966 120.200 0.201 0.000 2.373 110 E HA 0.007 4.356 4.350 -0.001 0.000 0.267 110 E C -0.521 176.136 176.600 0.096 0.000 1.032 110 E CA 0.448 56.919 56.400 0.118 0.000 0.889 110 E CB 0.179 29.923 29.700 0.073 0.000 0.984 110 E HN 0.513 nan 8.360 nan 0.000 0.425 111 N N 2.489 121.180 118.700 -0.016 0.000 2.758 111 N HA -0.250 4.490 4.740 -0.001 0.000 0.248 111 N C -1.241 174.031 175.510 -0.396 0.000 1.076 111 N CA 0.699 53.645 53.050 -0.174 0.000 0.696 111 N CB -1.297 37.055 38.487 -0.225 0.000 0.979 111 N HN 0.274 nan 8.380 nan 0.000 0.550 112 F N 0.931 120.813 119.950 -0.113 0.000 2.513 112 F HA 0.219 4.745 4.527 -0.001 0.000 0.358 112 F C 0.720 176.490 175.800 -0.052 0.000 1.118 112 F CA -0.702 57.222 58.000 -0.126 0.000 1.037 112 F CB 0.993 39.910 39.000 -0.138 0.000 1.276 112 F HN -0.057 nan 8.300 nan 0.000 0.446 113 S N 2.843 118.593 115.700 0.084 0.000 2.572 113 S HA 0.207 4.677 4.470 -0.001 0.000 0.279 113 S C 1.274 175.944 174.600 0.117 0.000 1.341 113 S CA -0.699 57.548 58.200 0.080 0.000 1.043 113 S CB 0.941 64.181 63.200 0.066 0.000 0.887 113 S HN 0.703 nan 8.310 nan 0.000 0.516 114 L N 1.009 122.252 121.223 0.034 0.000 2.127 114 L HA -0.143 4.197 4.340 -0.001 0.000 0.211 114 L C 2.459 179.305 176.870 -0.040 0.000 1.089 114 L CA 1.871 56.699 54.840 -0.021 0.000 0.757 114 L CB -0.634 41.377 42.059 -0.081 0.000 0.899 114 L HN 0.865 nan 8.230 nan 0.000 0.434 115 D N -0.831 119.567 120.400 -0.003 0.000 2.097 115 D HA -0.277 4.362 4.640 -0.001 0.000 0.197 115 D C 2.012 178.335 176.300 0.039 0.000 0.984 115 D CA 1.213 55.201 54.000 -0.021 0.000 0.826 115 D CB -0.157 40.649 40.800 0.009 0.000 0.973 115 D HN 0.315 nan 8.370 nan 0.000 0.460 116 W N 0.315 121.594 121.300 -0.036 0.000 2.363 116 W HA -0.167 4.492 4.660 -0.001 0.000 0.296 116 W C 2.160 178.678 176.519 -0.002 0.000 1.212 116 W CA 1.113 58.458 57.345 0.000 0.000 1.260 116 W CB -0.349 29.122 29.460 0.018 0.000 1.131 116 W HN 0.092 nan 8.180 nan 0.000 0.530 117 C N 0.668 120.113 119.300 0.241 0.000 2.422 117 C HA -0.126 4.333 4.460 -0.001 0.000 0.279 117 C C 2.474 177.479 174.990 0.026 0.000 1.305 117 C CA 1.400 60.436 59.018 0.029 0.000 1.757 117 C CB -1.184 26.592 27.740 0.060 0.000 1.962 117 C HN 0.314 nan 8.230 nan 0.000 0.499 118 K N 0.193 120.524 120.400 -0.115 0.000 2.155 118 K HA -0.103 4.217 4.320 -0.001 0.000 0.203 118 K C 2.259 178.859 176.600 0.000 0.000 1.052 118 K CA 0.786 56.958 56.287 -0.191 0.000 0.948 118 K CB -0.134 31.974 32.500 -0.652 0.000 0.728 118 K HN 0.455 nan 8.250 nan 0.000 0.448 119 Q N 0.434 120.168 119.800 -0.110 0.000 2.077 119 Q HA -0.151 4.189 4.340 -0.001 0.000 0.206 119 Q C -0.756 175.245 176.000 0.001 0.000 0.989 119 Q CA 1.733 57.490 55.803 -0.077 0.000 0.853 119 Q CB -1.753 26.863 28.738 -0.204 0.000 0.907 119 Q HN 0.294 nan 8.270 nan 0.000 0.418 120 P HA -0.126 nan 4.420 nan 0.000 0.216 120 P C 0.479 177.948 177.300 0.281 0.000 1.150 120 P CA 1.381 64.520 63.100 0.065 0.000 0.843 120 P CB -0.074 31.641 31.700 0.025 0.000 0.787 121 D N -1.307 119.220 120.400 0.212 0.000 2.339 121 D HA 0.036 4.675 4.640 -0.001 0.000 0.217 121 D C 0.235 176.630 176.300 0.158 0.000 1.050 121 D CA 0.132 54.193 54.000 0.101 0.000 0.856 121 D CB 0.091 40.820 40.800 -0.118 0.000 0.922 121 D HN 0.010 nan 8.370 nan 0.000 0.518 122 V N 0.740 120.832 119.914 0.297 0.000 2.557 122 V HA 0.248 4.368 4.120 -0.001 0.000 0.301 122 V C 1.652 177.917 176.094 0.285 0.000 1.026 122 V CA 1.347 63.816 62.300 0.281 0.000 1.137 122 V CB 0.641 32.602 31.823 0.230 0.000 0.917 122 V HN 0.499 nan 8.190 nan 0.000 0.484 123 G N 3.836 112.739 108.800 0.173 0.000 2.194 123 G HA2 -0.198 3.762 3.960 -0.001 0.000 0.236 123 G HA3 -0.198 3.762 3.960 -0.001 0.000 0.236 123 G C 0.138 175.067 174.900 0.049 0.000 0.987 123 G CA -0.024 45.201 45.100 0.207 0.000 0.635 123 G HN 0.556 nan 8.290 nan 0.000 0.520 124 L N 1.508 122.541 121.223 -0.316 0.000 2.482 124 L HA 0.279 4.618 4.340 -0.001 0.000 0.273 124 L C -1.480 175.218 176.870 -0.288 0.000 1.228 124 L CA -1.562 52.875 54.840 -0.672 0.000 0.827 124 L CB 0.262 41.818 42.059 -0.838 0.000 1.099 124 L HN -0.069 nan 8.230 nan 0.000 0.494 125 P HA -0.061 nan 4.420 nan 0.000 0.261 125 P C -1.017 176.238 177.300 -0.075 0.000 1.173 125 P CA 0.371 63.416 63.100 -0.091 0.000 0.760 125 P CB 0.313 31.972 31.700 -0.068 0.000 0.783 126 K N 5.698 126.046 120.400 -0.086 0.000 2.258 126 K HA 0.310 4.630 4.320 -0.001 0.000 0.284 126 K C -2.348 174.185 176.600 -0.112 0.000 1.051 126 K CA -2.155 54.073 56.287 -0.098 0.000 0.923 126 K CB 0.143 32.594 32.500 -0.080 0.000 1.046 126 K HN 0.257 nan 8.250 nan 0.000 0.474 127 P HA -0.002 nan 4.420 nan 0.000 0.269 127 P C -0.466 176.743 177.300 -0.150 0.000 1.209 127 P CA -0.084 62.908 63.100 -0.180 0.000 0.776 127 P CB 0.635 32.225 31.700 -0.183 0.000 0.876 128 D N 0.800 121.114 120.400 -0.142 0.000 2.289 128 D HA 0.031 4.671 4.640 -0.001 0.000 0.207 128 D C 0.312 176.534 176.300 -0.130 0.000 0.966 128 D CA 1.228 55.159 54.000 -0.115 0.000 0.868 128 D CB 0.233 40.975 40.800 -0.097 0.000 0.943 128 D HN 0.116 nan 8.370 nan 0.000 0.514 129 L N 0.475 121.600 121.223 -0.163 0.000 2.505 129 L HA 0.277 4.616 4.340 -0.001 0.000 0.266 129 L C -1.577 175.148 176.870 -0.241 0.000 0.954 129 L CA -0.727 54.008 54.840 -0.175 0.000 0.852 129 L CB 2.323 44.307 42.059 -0.125 0.000 1.282 129 L HN -0.358 nan 8.230 nan 0.000 0.403 130 V N 6.268 125.971 119.914 -0.351 0.000 2.313 130 V HA 0.432 4.551 4.120 -0.001 0.000 0.278 130 V C 0.044 176.015 176.094 -0.205 0.000 1.017 130 V CA -0.464 61.559 62.300 -0.461 0.000 0.823 130 V CB 1.147 32.249 31.823 -1.202 0.000 1.010 130 V HN 0.607 nan 8.190 nan 0.000 0.443 131 L N 5.378 126.547 121.223 -0.091 0.000 2.281 131 L HA 0.460 4.800 4.340 -0.001 0.000 0.285 131 L C -0.482 176.439 176.870 0.085 0.000 1.074 131 L CA -0.092 54.755 54.840 0.012 0.000 0.817 131 L CB 0.767 42.809 42.059 -0.028 0.000 1.168 131 L HN 0.569 nan 8.230 nan 0.000 0.434 132 F N 4.867 124.834 119.950 0.030 0.000 2.361 132 F HA 0.424 4.951 4.527 -0.001 0.000 0.364 132 F C -0.551 175.218 175.800 -0.051 0.000 1.117 132 F CA -0.789 57.203 58.000 -0.014 0.000 1.071 132 F CB 0.880 39.901 39.000 0.034 0.000 1.188 132 F HN 0.185 nan 8.300 nan 0.000 0.464 133 L N 5.987 126.813 121.223 -0.661 0.000 2.385 133 L HA 0.241 4.581 4.340 -0.001 0.000 0.285 133 L C 0.091 176.640 176.870 -0.534 0.000 1.125 133 L CA 0.377 54.961 54.840 -0.427 0.000 0.890 133 L CB 0.486 42.367 42.059 -0.296 0.000 1.251 133 L HN 0.609 nan 8.230 nan 0.000 0.445 134 Q N 5.039 124.697 119.800 -0.237 0.000 2.267 134 Q HA 0.729 5.069 4.340 -0.001 0.000 0.255 134 Q C -1.076 174.910 176.000 -0.023 0.000 0.923 134 Q CA -0.447 55.320 55.803 -0.060 0.000 0.925 134 Q CB 0.984 29.814 28.738 0.154 0.000 1.195 134 Q HN 0.649 nan 8.270 nan 0.000 0.417 135 L N 0.364 121.591 121.223 0.006 0.000 2.653 135 L HA 0.460 4.799 4.340 -0.001 0.000 0.257 135 L C -1.321 175.580 176.870 0.052 0.000 0.969 135 L CA -1.394 53.459 54.840 0.021 0.000 0.869 135 L CB 1.769 43.825 42.059 -0.006 0.000 1.439 135 L HN 0.433 nan 8.230 nan 0.000 0.414 136 Q N 2.066 121.895 119.800 0.048 0.000 2.349 136 Q HA 0.163 4.502 4.340 -0.001 0.000 0.287 136 Q C 0.990 177.025 176.000 0.058 0.000 1.044 136 Q CA 0.163 55.999 55.803 0.055 0.000 0.918 136 Q CB 1.323 30.085 28.738 0.041 0.000 1.242 136 Q HN 0.780 nan 8.270 nan 0.000 0.405 137 L N 1.276 122.541 121.223 0.071 0.000 2.081 137 L HA -0.290 4.050 4.340 -0.001 0.000 0.212 137 L C 2.031 178.937 176.870 0.060 0.000 1.080 137 L CA 1.724 56.609 54.840 0.074 0.000 0.754 137 L CB -0.474 41.633 42.059 0.080 0.000 0.893 137 L HN 0.787 nan 8.230 nan 0.000 0.433 138 A N -0.713 122.136 122.820 0.048 0.000 2.015 138 A HA -0.188 4.132 4.320 -0.001 0.000 0.219 138 A C 1.871 179.476 177.584 0.035 0.000 1.163 138 A CA 1.653 53.714 52.037 0.040 0.000 0.646 138 A CB -0.328 18.692 19.000 0.033 0.000 0.806 138 A HN 0.357 nan 8.150 nan 0.000 0.448 139 D N 0.165 120.585 120.400 0.033 0.000 2.123 139 D HA 0.016 4.656 4.640 -0.001 0.000 0.200 139 D C 2.281 178.597 176.300 0.027 0.000 0.976 139 D CA 1.364 55.380 54.000 0.026 0.000 0.831 139 D CB -0.437 40.376 40.800 0.022 0.000 0.974 139 D HN 0.389 nan 8.370 nan 0.000 0.469 140 A N 1.381 124.221 122.820 0.034 0.000 1.883 140 A HA -0.110 4.210 4.320 -0.001 0.000 0.217 140 A C 2.342 179.951 177.584 0.041 0.000 1.186 140 A CA 2.383 54.442 52.037 0.037 0.000 0.624 140 A CB -0.788 18.242 19.000 0.051 0.000 0.822 140 A HN 0.234 nan 8.150 nan 0.000 0.444 141 A N -0.500 122.349 122.820 0.048 0.000 1.908 141 A HA -0.019 4.300 4.320 -0.001 0.000 0.218 141 A C 2.369 179.974 177.584 0.034 0.000 1.181 141 A CA 2.941 55.006 52.037 0.047 0.000 0.627 141 A CB -0.967 18.063 19.000 0.050 0.000 0.818 141 A HN 0.777 nan 8.150 nan 0.000 0.445 142 K N 0.191 120.608 120.400 0.029 0.000 2.280 142 K HA -0.040 4.280 4.320 -0.001 0.000 0.202 142 K C 1.418 178.029 176.600 0.018 0.000 1.047 142 K CA 1.284 57.584 56.287 0.022 0.000 0.942 142 K CB -0.538 31.974 32.500 0.019 0.000 0.739 142 K HN 0.730 nan 8.250 nan 0.000 0.457 152 E N 1.724 121.951 120.200 0.046 0.000 2.392 152 E HA 0.494 4.844 4.350 -0.001 0.000 0.307 152 E C -0.353 176.308 176.600 0.101 0.000 1.505 152 E CA 0.212 56.672 56.400 0.100 0.000 1.716 152 E CB -1.257 28.462 29.700 0.031 0.000 1.450 152 E HN 1.162 nan 8.360 nan 0.000 0.484 153 N N -2.766 116.028 118.700 0.157 0.000 2.509 153 N HA 0.585 5.325 4.740 -0.001 0.000 0.280 153 N C 1.376 176.982 175.510 0.160 0.000 1.306 153 N CA -0.334 52.792 53.050 0.126 0.000 0.782 153 N CB 1.449 39.996 38.487 0.099 0.000 1.493 153 N HN -0.017 nan 8.380 nan 0.000 0.498 154 G N -0.317 108.554 108.800 0.118 0.000 2.491 154 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.218 154 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.218 154 G C 1.335 176.304 174.900 0.116 0.000 1.180 154 G CA 1.150 46.315 45.100 0.108 0.000 0.774 154 G HN 0.761 nan 8.290 nan 0.000 0.562 155 A N -0.237 122.654 122.820 0.119 0.000 1.969 155 A HA 0.151 4.471 4.320 -0.001 0.000 0.218 155 A C 2.184 179.842 177.584 0.124 0.000 1.169 155 A CA 1.406 53.505 52.037 0.104 0.000 0.635 155 A CB -0.441 18.620 19.000 0.101 0.000 0.810 155 A HN 0.358 nan 8.150 nan 0.000 0.445 156 F N 0.328 120.313 119.950 0.058 0.000 2.206 156 F HA -0.115 4.411 4.527 -0.001 0.000 0.298 156 F C 2.560 178.400 175.800 0.067 0.000 1.090 156 F CA 1.638 59.678 58.000 0.067 0.000 1.323 156 F CB -0.005 39.059 39.000 0.108 0.000 1.028 156 F HN 0.181 nan 8.300 nan 0.000 0.492 157 Q N 0.464 120.417 119.800 0.256 0.000 2.124 157 Q HA -0.245 4.095 4.340 -0.001 0.000 0.202 157 Q C 2.057 178.088 176.000 0.051 0.000 0.977 157 Q CA 1.944 57.864 55.803 0.195 0.000 0.850 157 Q CB -0.628 28.246 28.738 0.227 0.000 0.901 157 Q HN 0.669 nan 8.270 nan 0.000 0.429 158 E N 0.553 120.772 120.200 0.031 0.000 2.152 158 E HA -0.125 4.225 4.350 -0.001 0.000 0.192 158 E C 1.934 178.489 176.600 -0.076 0.000 0.983 158 E CA 0.924 57.329 56.400 0.008 0.000 0.818 158 E CB -0.187 29.529 29.700 0.026 0.000 0.758 158 E HN 0.151 nan 8.360 nan 0.000 0.467 159 R N 0.123 120.513 120.500 -0.183 0.000 2.075 159 R HA 0.046 4.385 4.340 -0.001 0.000 0.232 159 R C 2.414 178.484 176.300 -0.384 0.000 1.126 159 R CA 1.338 57.268 56.100 -0.284 0.000 0.963 159 R CB -0.413 29.643 30.300 -0.407 0.000 0.858 159 R HN 0.355 nan 8.270 nan 0.000 0.435 160 A N 0.854 123.348 122.820 -0.544 0.000 1.933 160 A HA -0.160 4.160 4.320 -0.001 0.000 0.218 160 A C 1.977 179.324 177.584 -0.396 0.000 1.175 160 A CA 1.020 52.612 52.037 -0.740 0.000 0.628 160 A CB -0.430 17.798 19.000 -1.288 0.000 0.814 160 A HN 0.257 nan 8.150 nan 0.000 0.444 161 L N -0.456 120.722 121.223 -0.074 0.000 2.046 161 L HA -0.088 4.251 4.340 -0.001 0.000 0.208 161 L C 2.329 179.264 176.870 0.109 0.000 1.077 161 L CA 2.172 57.126 54.840 0.189 0.000 0.747 161 L CB -0.767 41.426 42.059 0.223 0.000 0.896 161 L HN 0.337 nan 8.230 nan 0.000 0.432 162 R N -0.900 119.617 120.500 0.029 0.000 2.096 162 R HA -0.197 4.142 4.340 -0.001 0.000 0.240 162 R C 2.428 178.699 176.300 -0.049 0.000 1.139 162 R CA 2.270 58.381 56.100 0.018 0.000 0.952 162 R CB -1.163 29.105 30.300 -0.053 0.000 0.854 162 R HN 0.573 nan 8.270 nan 0.000 0.436 163 C N -0.667 118.530 119.300 -0.171 0.000 2.429 163 C HA -0.063 4.397 4.460 -0.001 0.000 0.277 163 C C 2.359 177.252 174.990 -0.161 0.000 1.262 163 C CA 0.277 59.175 59.018 -0.199 0.000 1.733 163 C CB -1.231 26.330 27.740 -0.298 0.000 2.010 163 C HN 0.389 nan 8.230 nan 0.000 0.483 164 F N 0.678 120.520 119.950 -0.179 0.000 2.120 164 F HA -0.174 4.353 4.527 -0.001 0.000 0.300 164 F C 2.675 178.156 175.800 -0.532 0.000 1.095 164 F CA 1.821 59.639 58.000 -0.302 0.000 1.249 164 F CB -1.098 37.692 39.000 -0.349 0.000 0.995 164 F HN 0.401 nan 8.300 nan 0.000 0.480 165 H N -0.523 118.452 119.070 -0.157 0.000 2.387 165 H HA -0.127 4.429 4.556 -0.001 0.000 0.299 165 H C 2.241 177.431 175.328 -0.229 0.000 1.090 165 H CA 1.429 57.320 56.048 -0.261 0.000 1.332 165 H CB -0.274 29.379 29.762 -0.182 0.000 1.386 165 H HN 0.268 nan 8.280 nan 0.000 0.516 166 Q N 0.666 120.432 119.800 -0.057 0.000 2.124 166 Q HA -0.062 4.277 4.340 -0.001 0.000 0.202 166 Q C 2.771 178.720 176.000 -0.084 0.000 0.977 166 Q CA 0.617 56.378 55.803 -0.070 0.000 0.850 166 Q CB -0.388 28.313 28.738 -0.063 0.000 0.901 166 Q HN 0.473 nan 8.270 nan 0.000 0.429 167 L N -0.461 120.720 121.223 -0.069 0.000 2.141 167 L HA -0.080 4.259 4.340 -0.001 0.000 0.209 167 L C 2.236 179.022 176.870 -0.140 0.000 1.094 167 L CA 0.682 55.551 54.840 0.049 0.000 0.763 167 L CB -0.331 41.930 42.059 0.337 0.000 0.908 167 L HN 0.190 nan 8.230 nan 0.000 0.437 168 M N -0.622 118.613 119.600 -0.607 0.000 2.686 168 M HA -0.094 4.386 4.480 -0.001 0.000 0.246 168 M C 1.551 177.546 176.300 -0.508 0.000 1.096 168 M CA 1.042 55.656 55.300 -1.143 0.000 1.076 168 M CB -0.065 31.767 32.600 -1.280 0.000 1.504 168 M HN 0.118 nan 8.290 nan 0.000 0.524 169 K N -0.157 120.110 120.400 -0.222 0.000 2.418 169 K HA -0.043 4.276 4.320 -0.001 0.000 0.195 169 K C 0.370 176.981 176.600 0.018 0.000 1.035 169 K CA 0.264 56.498 56.287 -0.089 0.000 1.003 169 K CB -0.027 32.438 32.500 -0.059 0.000 0.793 169 K HN 0.106 nan 8.250 nan 0.000 0.494 170 D N 1.702 122.168 120.400 0.110 0.000 2.383 170 D HA -0.030 4.610 4.640 -0.001 0.000 0.245 170 D C 0.678 177.160 176.300 0.302 0.000 1.263 170 D CA 0.113 54.262 54.000 0.248 0.000 0.936 170 D CB 0.869 41.917 40.800 0.414 0.000 1.053 170 D HN 0.143 nan 8.370 nan 0.000 0.507 171 T N -0.518 114.152 114.554 0.194 0.000 3.113 171 T HA -0.156 4.194 4.350 -0.001 0.000 0.263 171 T C 1.762 176.569 174.700 0.178 0.000 1.143 171 T CA 1.066 63.273 62.100 0.178 0.000 1.090 171 T CB -0.467 68.465 68.868 0.106 0.000 0.922 171 T HN 0.415 nan 8.240 nan 0.000 0.521 172 T N -0.086 114.584 114.554 0.194 0.000 3.072 172 T HA 0.203 4.553 4.350 -0.001 0.000 0.266 172 T C 0.559 175.340 174.700 0.135 0.000 1.127 172 T CA 0.070 62.263 62.100 0.155 0.000 1.107 172 T CB -0.603 68.367 68.868 0.169 0.000 0.910 172 T HN 0.395 nan 8.240 nan 0.000 0.513 173 L N 1.707 123.041 121.223 0.186 0.000 2.334 173 L HA 0.483 4.823 4.340 -0.001 0.000 0.275 173 L C 0.304 177.163 176.870 -0.018 0.000 1.036 173 L CA -1.074 53.773 54.840 0.011 0.000 0.807 173 L CB 1.202 43.188 42.059 -0.122 0.000 1.231 173 L HN -0.011 nan 8.230 nan 0.000 0.438 174 N N 1.760 120.368 118.700 -0.153 0.000 3.124 174 N HA 0.098 4.837 4.740 -0.001 0.000 0.284 174 N C -1.232 174.194 175.510 -0.140 0.000 1.209 174 N CA -0.402 52.597 53.050 -0.085 0.000 1.149 174 N CB -0.023 38.418 38.487 -0.077 0.000 1.434 174 N HN 0.274 nan 8.380 nan 0.000 0.529 175 W N 2.679 123.950 121.300 -0.048 0.000 2.253 175 W HA 0.290 4.950 4.660 -0.000 0.000 0.322 175 W C 0.512 177.010 176.519 -0.035 0.000 1.342 175 W CA -0.450 56.855 57.345 -0.066 0.000 1.218 175 W CB 0.754 30.167 29.460 -0.079 0.000 1.205 175 W HN -0.072 nan 8.180 nan 0.000 0.551 176 K N 4.525 125.057 120.400 0.220 0.000 2.426 176 K HA 0.399 4.718 4.320 -0.001 0.000 0.254 176 K C -0.373 176.334 176.600 0.179 0.000 0.936 176 K CA -0.984 55.391 56.287 0.146 0.000 0.801 176 K CB 1.744 34.283 32.500 0.064 0.000 1.139 176 K HN 0.255 nan 8.250 nan 0.000 0.424 177 M N 2.398 122.088 119.600 0.149 0.000 2.211 177 M HA 0.308 4.788 4.480 -0.001 0.000 0.356 177 M C 0.004 176.361 176.300 0.096 0.000 1.216 177 M CA -0.791 54.606 55.300 0.162 0.000 1.134 177 M CB 0.715 33.396 32.600 0.135 0.000 1.564 177 M HN 0.148 nan 8.290 nan 0.000 0.463 178 V N 2.075 122.034 119.914 0.074 0.000 2.540 178 V HA 0.192 4.311 4.120 -0.001 0.000 0.302 178 V C -0.267 175.834 176.094 0.012 0.000 1.035 178 V CA -0.995 61.319 62.300 0.024 0.000 0.873 178 V CB 2.064 33.881 31.823 -0.009 0.000 0.992 178 V HN 0.730 nan 8.190 nan 0.000 0.428 179 D N 3.971 124.378 120.400 0.012 0.000 2.455 179 D HA 0.234 4.874 4.640 -0.001 0.000 0.234 179 D C 1.008 177.304 176.300 -0.006 0.000 1.224 179 D CA 0.179 54.185 54.000 0.009 0.000 0.999 179 D CB 1.283 42.091 40.800 0.013 0.000 1.072 179 D HN 0.672 nan 8.370 nan 0.000 0.514 180 A N 2.686 125.492 122.820 -0.025 0.000 2.239 180 A HA -0.064 4.256 4.320 -0.001 0.000 0.209 180 A C 1.926 179.499 177.584 -0.019 0.000 1.171 180 A CA 0.823 52.838 52.037 -0.036 0.000 0.768 180 A CB -0.272 18.681 19.000 -0.079 0.000 0.790 180 A HN 0.500 nan 8.150 nan 0.000 0.478 181 S N -0.672 115.025 115.700 -0.006 0.000 2.562 181 S HA 0.117 4.586 4.470 -0.001 0.000 0.221 181 S C 0.815 175.417 174.600 0.003 0.000 0.975 181 S CA -0.126 58.074 58.200 0.001 0.000 0.918 181 S CB -0.045 63.160 63.200 0.008 0.000 0.772 181 S HN 0.538 nan 8.310 nan 0.000 0.531 182 K N 2.148 122.550 120.400 0.003 0.000 2.273 182 K HA 0.329 4.648 4.320 -0.001 0.000 0.240 182 K C 0.638 177.242 176.600 0.007 0.000 1.056 182 K CA 0.003 56.293 56.287 0.006 0.000 0.910 182 K CB 0.237 32.741 32.500 0.007 0.000 1.196 182 K HN 0.393 nan 8.250 nan 0.000 0.509 183 S N -0.279 115.427 115.700 0.010 0.000 2.576 183 S HA 0.020 4.490 4.470 -0.001 0.000 0.272 183 S C 1.518 176.128 174.600 0.018 0.000 1.352 183 S CA -0.415 57.792 58.200 0.012 0.000 1.021 183 S CB 0.130 63.338 63.200 0.013 0.000 0.887 183 S HN 0.519 nan 8.310 nan 0.000 0.542 184 I N 0.877 121.456 120.570 0.014 0.000 2.113 184 I HA -0.207 3.963 4.170 -0.001 0.000 0.242 184 I C 2.765 178.912 176.117 0.050 0.000 1.064 184 I CA 1.765 63.077 61.300 0.020 0.000 1.320 184 I CB -0.421 37.579 38.000 0.000 0.000 1.028 184 I HN 0.697 nan 8.210 nan 0.000 0.406 185 E N 0.621 120.849 120.200 0.046 0.000 2.110 185 E HA -0.179 4.171 4.350 -0.001 0.000 0.193 185 E C 2.254 178.908 176.600 0.090 0.000 0.988 185 E CA 1.422 57.872 56.400 0.083 0.000 0.804 185 E CB -0.180 29.552 29.700 0.053 0.000 0.745 185 E HN 0.528 nan 8.360 nan 0.000 0.458 186 A N 0.636 123.486 122.820 0.049 0.000 1.897 186 A HA -0.097 4.222 4.320 -0.001 0.000 0.215 186 A C 2.575 180.173 177.584 0.023 0.000 1.181 186 A CA 1.191 53.245 52.037 0.029 0.000 0.620 186 A CB -0.565 18.445 19.000 0.017 0.000 0.821 186 A HN 0.131 nan 8.150 nan 0.000 0.443 187 V N -0.075 119.859 119.914 0.032 0.000 2.343 187 V HA -0.289 3.830 4.120 -0.001 0.000 0.247 187 V C 2.500 178.615 176.094 0.035 0.000 1.051 187 V CA 2.516 64.829 62.300 0.022 0.000 1.036 187 V CB -1.084 30.751 31.823 0.019 0.000 0.654 187 V HN 0.867 nan 8.190 nan 0.000 0.451 188 H N 0.825 119.885 119.070 -0.016 0.000 2.352 188 H HA -0.213 4.343 4.556 -0.001 0.000 0.299 188 H C 2.183 177.503 175.328 -0.013 0.000 1.097 188 H CA 2.315 58.353 56.048 -0.016 0.000 1.311 188 H CB -0.052 29.702 29.762 -0.014 0.000 1.377 188 H HN 0.457 nan 8.280 nan 0.000 0.504 189 E N 0.169 120.265 120.200 -0.174 0.000 2.150 189 E HA -0.123 4.227 4.350 -0.001 0.000 0.193 189 E C 1.661 178.151 176.600 -0.183 0.000 0.985 189 E CA 1.409 57.660 56.400 -0.249 0.000 0.814 189 E CB -0.293 29.354 29.700 -0.089 0.000 0.752 189 E HN 0.531 nan 8.360 nan 0.000 0.466 190 D N 0.064 120.400 120.400 -0.106 0.000 2.104 190 D HA -0.163 4.477 4.640 -0.001 0.000 0.194 190 D C 1.944 178.191 176.300 -0.089 0.000 0.994 190 D CA 1.303 55.259 54.000 -0.073 0.000 0.830 190 D CB -0.204 40.573 40.800 -0.038 0.000 0.959 190 D HN 0.313 nan 8.370 nan 0.000 0.452 191 I N 0.234 120.740 120.570 -0.106 0.000 2.315 191 I HA -0.186 3.984 4.170 -0.001 0.000 0.248 191 I C 2.572 178.611 176.117 -0.131 0.000 1.117 191 I CA 0.611 61.856 61.300 -0.093 0.000 1.404 191 I CB -0.086 37.882 38.000 -0.054 0.000 1.071 191 I HN -0.062 nan 8.210 nan 0.000 0.419 192 R N 0.721 121.078 120.500 -0.238 0.000 2.073 192 R HA -0.142 4.198 4.340 -0.001 0.000 0.234 192 R C 2.312 178.537 176.300 -0.126 0.000 1.134 192 R CA 1.541 57.509 56.100 -0.221 0.000 0.952 192 R CB -0.152 29.915 30.300 -0.388 0.000 0.850 192 R HN 0.145 nan 8.270 nan 0.000 0.433 193 V N 1.475 121.318 119.914 -0.118 0.000 2.343 193 V HA -0.244 3.876 4.120 -0.001 0.000 0.247 193 V C 2.361 178.421 176.094 -0.056 0.000 1.051 193 V CA 1.608 63.867 62.300 -0.069 0.000 1.036 193 V CB -0.363 31.425 31.823 -0.057 0.000 0.654 193 V HN 0.336 nan 8.190 nan 0.000 0.451 194 L N -0.307 120.880 121.223 -0.060 0.000 2.046 194 L HA -0.157 4.183 4.340 -0.001 0.000 0.208 194 L C 2.616 179.450 176.870 -0.061 0.000 1.077 194 L CA 1.669 56.479 54.840 -0.049 0.000 0.747 194 L CB -0.635 41.398 42.059 -0.042 0.000 0.896 194 L HN 0.302 nan 8.230 nan 0.000 0.432 195 S N -0.663 114.990 115.700 -0.077 0.000 2.356 195 S HA -0.159 4.311 4.470 -0.001 0.000 0.223 195 S C 1.859 176.394 174.600 -0.108 0.000 1.032 195 S CA 1.002 59.144 58.200 -0.097 0.000 1.005 195 S CB -0.207 62.931 63.200 -0.104 0.000 0.867 195 S HN 0.386 nan 8.310 nan 0.000 0.449 196 E N 0.968 121.116 120.200 -0.086 0.000 2.118 196 E HA -0.217 4.133 4.350 -0.001 0.000 0.195 196 E C 1.781 178.359 176.600 -0.036 0.000 0.992 196 E CA 1.321 57.688 56.400 -0.054 0.000 0.804 196 E CB -0.382 29.322 29.700 0.007 0.000 0.741 196 E HN 0.533 nan 8.360 nan 0.000 0.458 197 D N 0.092 120.471 120.400 -0.035 0.000 2.117 197 D HA -0.084 4.556 4.640 -0.001 0.000 0.198 197 D C 1.876 178.155 176.300 -0.034 0.000 0.982 197 D CA 1.456 55.441 54.000 -0.025 0.000 0.828 197 D CB 0.032 40.818 40.800 -0.024 0.000 0.967 197 D HN 0.123 nan 8.370 nan 0.000 0.464 198 A N 0.105 122.893 122.820 -0.053 0.000 1.898 198 A HA -0.068 4.252 4.320 -0.001 0.000 0.216 198 A C 2.351 179.897 177.584 -0.064 0.000 1.181 198 A CA 0.973 52.974 52.037 -0.060 0.000 0.620 198 A CB -0.761 18.193 19.000 -0.076 0.000 0.819 198 A HN 0.367 nan 8.150 nan 0.000 0.442 199 I N -0.346 120.172 120.570 -0.086 0.000 2.286 199 I HA -0.267 3.903 4.170 -0.001 0.000 0.248 199 I C 2.785 178.885 176.117 -0.028 0.000 1.115 199 I CA 1.104 62.350 61.300 -0.089 0.000 1.392 199 I CB -0.160 37.729 38.000 -0.185 0.000 1.065 199 I HN 0.369 nan 8.210 nan 0.000 0.418 200 A N -0.063 122.751 122.820 -0.011 0.000 2.021 200 A HA -0.090 4.229 4.320 -0.001 0.000 0.216 200 A C 2.261 179.846 177.584 0.001 0.000 1.163 200 A CA 1.767 53.811 52.037 0.012 0.000 0.676 200 A CB -0.478 18.534 19.000 0.020 0.000 0.818 200 A HN 0.480 nan 8.150 nan 0.000 0.453 201 T N -5.028 109.520 114.554 -0.010 0.000 3.075 201 T HA 0.384 4.734 4.350 -0.001 0.000 0.251 201 T C 1.919 176.610 174.700 -0.014 0.000 0.979 201 T CA 1.013 63.108 62.100 -0.009 0.000 1.033 201 T CB -0.485 68.379 68.868 -0.006 0.000 1.104 201 T HN 0.463 nan 8.240 nan 0.000 0.473 202 A N 2.224 125.030 122.820 -0.023 0.000 2.131 202 A HA 0.037 4.356 4.320 -0.001 0.000 0.220 202 A C 2.395 179.962 177.584 -0.029 0.000 1.158 202 A CA 1.946 53.966 52.037 -0.029 0.000 0.665 202 A CB -1.320 17.654 19.000 -0.043 0.000 0.795 202 A HN 0.781 nan 8.150 nan 0.000 0.460 203 T N -3.466 111.073 114.554 -0.026 0.000 3.107 203 T HA 0.144 4.494 4.350 -0.001 0.000 0.249 203 T C 1.134 175.825 174.700 -0.014 0.000 1.096 203 T CA 0.697 62.783 62.100 -0.024 0.000 1.012 203 T CB -0.039 68.815 68.868 -0.023 0.000 0.977 203 T HN 0.568 nan 8.240 nan 0.000 0.527 204 E N 1.571 121.765 120.200 -0.010 0.000 2.409 204 E HA -0.025 4.325 4.350 -0.001 0.000 0.198 204 E C 0.663 177.261 176.600 -0.004 0.000 1.024 204 E CA 0.492 56.889 56.400 -0.005 0.000 0.861 204 E CB 0.057 29.756 29.700 -0.002 0.000 0.788 204 E HN 0.735 nan 8.360 nan 0.000 0.521 205 K N 1.122 121.518 120.400 -0.007 0.000 2.138 205 K HA 0.395 4.715 4.320 -0.001 0.000 0.263 205 K C -2.779 173.817 176.600 -0.008 0.000 0.965 205 K CA -2.280 54.004 56.287 -0.005 0.000 0.868 205 K CB 1.073 33.569 32.500 -0.007 0.000 1.083 205 K HN -0.330 nan 8.250 nan 0.000 0.443 206 P HA -0.107 nan 4.420 nan 0.000 0.268 206 P C -0.502 176.792 177.300 -0.010 0.000 1.208 206 P CA -0.553 62.545 63.100 -0.004 0.000 0.777 206 P CB 0.262 31.963 31.700 0.002 0.000 0.875 207 L N 2.064 123.280 121.223 -0.013 0.000 2.540 207 L HA 0.294 4.633 4.340 -0.001 0.000 0.276 207 L C 0.813 177.673 176.870 -0.015 0.000 1.212 207 L CA 0.743 55.570 54.840 -0.022 0.000 0.893 207 L CB -0.623 41.423 42.059 -0.021 0.000 1.138 207 L HN 0.491 nan 8.230 nan 0.000 0.491 208 G N 4.087 112.873 108.800 -0.022 0.000 2.525 208 G HA2 0.392 4.351 3.960 -0.001 0.000 0.287 208 G HA3 0.392 4.351 3.960 -0.001 0.000 0.287 208 G C -0.949 173.940 174.900 -0.018 0.000 1.350 208 G CA -0.579 44.513 45.100 -0.013 0.000 1.039 208 G HN 0.714 nan 8.290 nan 0.000 0.513 209 E N -0.596 119.599 120.200 -0.008 0.000 2.165 209 E HA 0.257 4.607 4.350 -0.001 0.000 0.266 209 E C -0.955 175.629 176.600 -0.027 0.000 0.889 209 E CA -0.794 55.602 56.400 -0.008 0.000 0.756 209 E CB 2.402 32.125 29.700 0.038 0.000 1.131 209 E HN 0.237 nan 8.360 nan 0.000 0.411 210 L N 4.081 125.237 121.223 -0.112 0.000 2.499 210 L HA -0.017 4.323 4.340 -0.001 0.000 0.273 210 L C -0.148 176.704 176.870 -0.029 0.000 1.195 210 L CA 0.500 55.190 54.840 -0.251 0.000 0.882 210 L CB -0.309 41.414 42.059 -0.560 0.000 1.133 210 L HN 0.723 nan 8.230 nan 0.000 0.483 211 W N 4.144 125.475 121.300 0.052 0.000 5.271 211 W HA -0.294 4.366 4.660 -0.000 0.000 0.364 211 W C 0.595 177.143 176.519 0.049 0.000 1.342 211 W CA 1.055 58.435 57.345 0.059 0.000 0.899 211 W CB -1.724 27.763 29.460 0.045 0.000 2.450 211 W HN 0.740 nan 8.180 nan 0.000 1.508 212 K N 0.000 120.527 120.400 0.212 0.000 2.780 212 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 212 K CA 0.000 56.374 56.287 0.145 0.000 0.838 212 K CB 0.000 32.573 32.500 0.122 0.000 1.064 212 K HN 0.000 nan 8.250 nan 0.000 0.543