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 1z9n_1_D DATA FIRST_RESID 23 DATA SEQUENCE EKIVVPVQQL DPQNGNKDVG TVEITESAYG LVFTPKLHDL AHGLHGFHIH DATA SEQUENCE EKPScEPKEK DGKLVAGLGA GGHWDPKQTQ KHGYPWSDDA HMGDLPALFV DATA SEQUENCE MHDGSATTPV LAPRLKKLAE VKGHSLMIHA GGDNHSDHPA PLGGGGPRMA DATA SEQUENCE cGVIK 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 23 E HA 0.000 nan 4.350 nan 0.000 0.291 23 E C 0.000 176.587 176.600 -0.022 0.000 1.382 23 E CA 0.000 56.391 56.400 -0.015 0.000 0.976 23 E CB 0.000 29.691 29.700 -0.015 0.000 0.812 24 K N 3.291 123.676 120.400 -0.025 0.000 2.533 24 K HA 0.625 4.944 4.320 -0.000 0.000 0.272 24 K C -1.167 175.411 176.600 -0.037 0.000 0.985 24 K CA -0.904 55.362 56.287 -0.035 0.000 0.876 24 K CB 1.488 33.972 32.500 -0.027 0.000 1.452 24 K HN 0.296 nan 8.250 nan 0.000 0.439 25 I N 2.019 122.559 120.570 -0.051 0.000 2.362 25 I HA 0.236 4.406 4.170 -0.000 0.000 0.289 25 I C -0.789 175.312 176.117 -0.027 0.000 0.994 25 I CA -1.350 59.926 61.300 -0.040 0.000 1.158 25 I CB 2.069 40.037 38.000 -0.052 0.000 1.315 25 I HN 0.320 nan 8.210 nan 0.000 0.451 26 V N 7.442 127.349 119.914 -0.011 0.000 2.348 26 V HA 0.203 4.323 4.120 -0.000 0.000 0.270 26 V C 0.171 176.272 176.094 0.011 0.000 1.037 26 V CA -0.628 61.675 62.300 0.004 0.000 0.872 26 V CB 1.245 33.072 31.823 0.005 0.000 1.002 26 V HN 0.389 nan 8.190 nan 0.000 0.464 27 V N 8.683 128.615 119.914 0.030 0.000 2.368 27 V HA 0.294 4.414 4.120 -0.000 0.000 0.266 27 V C -1.978 174.137 176.094 0.035 0.000 1.045 27 V CA -1.732 60.590 62.300 0.038 0.000 0.899 27 V CB 1.277 33.144 31.823 0.074 0.000 1.006 27 V HN 0.713 nan 8.190 nan 0.000 0.470 28 P HA 0.306 nan 4.420 nan 0.000 0.280 28 P C -0.802 176.501 177.300 0.004 0.000 1.244 28 P CA -0.101 63.006 63.100 0.011 0.000 0.784 28 P CB 1.408 33.110 31.700 0.004 0.000 0.913 29 V N 4.316 124.226 119.914 -0.007 0.000 2.604 29 V HA 0.373 4.493 4.120 -0.000 0.000 0.305 29 V C 0.139 176.199 176.094 -0.057 0.000 1.043 29 V CA -0.543 61.741 62.300 -0.027 0.000 0.888 29 V CB 1.762 33.569 31.823 -0.026 0.000 0.995 29 V HN 0.488 nan 8.190 nan 0.000 0.429 30 Q N 2.054 121.816 119.800 -0.064 0.000 2.377 30 Q HA 0.457 4.797 4.340 -0.000 0.000 0.271 30 Q C -0.786 175.157 176.000 -0.095 0.000 1.077 30 Q CA -0.683 55.075 55.803 -0.076 0.000 0.820 30 Q CB 2.940 31.644 28.738 -0.056 0.000 1.347 30 Q HN 0.737 nan 8.270 nan 0.000 0.444 31 Q N 2.348 122.084 119.800 -0.107 0.000 2.313 31 Q HA 0.201 4.541 4.340 -0.000 0.000 0.266 31 Q C -1.139 174.813 176.000 -0.080 0.000 0.989 31 Q CA -0.055 55.685 55.803 -0.106 0.000 0.890 31 Q CB 0.504 29.177 28.738 -0.109 0.000 1.200 31 Q HN 0.513 nan 8.270 nan 0.000 0.396 32 L N 4.270 125.445 121.223 -0.080 0.000 2.260 32 L HA 0.337 4.677 4.340 -0.000 0.000 0.289 32 L C -0.293 176.547 176.870 -0.050 0.000 1.057 32 L CA -0.318 54.483 54.840 -0.065 0.000 0.811 32 L CB 0.855 42.869 42.059 -0.074 0.000 1.184 32 L HN 0.602 nan 8.230 nan 0.000 0.429 33 D N 5.552 125.929 120.400 -0.039 0.000 2.364 33 D HA 0.255 4.895 4.640 -0.000 0.000 0.251 33 D C -2.098 174.188 176.300 -0.024 0.000 1.282 33 D CA -1.497 52.486 54.000 -0.029 0.000 0.927 33 D CB 2.012 42.796 40.800 -0.026 0.000 1.267 33 D HN 0.149 nan 8.370 nan 0.000 0.531 34 P HA 0.018 nan 4.420 nan 0.000 0.242 34 P C 0.982 178.274 177.300 -0.014 0.000 1.197 34 P CA 0.622 63.711 63.100 -0.018 0.000 0.765 34 P CB 0.654 32.344 31.700 -0.017 0.000 0.936 35 Q N -0.927 118.866 119.800 -0.012 0.000 2.462 35 Q HA 0.146 4.486 4.340 -0.000 0.000 0.224 35 Q C 1.240 177.235 176.000 -0.009 0.000 0.911 35 Q CA 0.944 56.742 55.803 -0.009 0.000 0.925 35 Q CB -0.148 28.585 28.738 -0.008 0.000 1.063 35 Q HN 0.363 nan 8.270 nan 0.000 0.572 36 N N -0.378 118.316 118.700 -0.011 0.000 2.325 36 N HA 0.236 4.976 4.740 -0.000 0.000 0.182 36 N C -0.026 175.477 175.510 -0.011 0.000 1.088 36 N CA 0.541 53.585 53.050 -0.010 0.000 0.879 36 N CB 1.211 39.692 38.487 -0.009 0.000 0.983 36 N HN 0.178 nan 8.380 nan 0.000 0.471 37 G N 0.680 109.471 108.800 -0.014 0.000 2.885 37 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.685 37 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.685 37 G C -1.276 173.611 174.900 -0.021 0.000 1.216 37 G CA -1.063 44.028 45.100 -0.016 0.000 0.790 37 G HN 0.017 nan 8.290 nan 0.000 0.631 38 N N 0.726 119.411 118.700 -0.024 0.000 2.381 38 N HA 0.389 5.129 4.740 -0.000 0.000 0.241 38 N C 0.310 175.802 175.510 -0.030 0.000 1.279 38 N CA 0.363 53.393 53.050 -0.032 0.000 0.896 38 N CB 0.530 38.997 38.487 -0.034 0.000 1.118 38 N HN 0.643 nan 8.380 nan 0.000 0.438 39 K N 0.754 121.130 120.400 -0.041 0.000 2.378 39 K HA 0.292 4.612 4.320 -0.000 0.000 0.252 39 K C -1.334 175.235 176.600 -0.053 0.000 0.931 39 K CA -0.822 55.443 56.287 -0.036 0.000 0.794 39 K CB 1.778 34.255 32.500 -0.038 0.000 1.181 39 K HN 0.390 nan 8.250 nan 0.000 0.425 40 D N 2.288 122.672 120.400 -0.025 0.000 2.383 40 D HA 0.036 4.676 4.640 -0.000 0.000 0.252 40 D C 0.779 177.020 176.300 -0.098 0.000 1.166 40 D CA 0.095 54.080 54.000 -0.025 0.000 0.879 40 D CB 1.467 42.284 40.800 0.029 0.000 1.164 40 D HN 0.350 nan 8.370 nan 0.000 0.462 41 V N -0.489 119.295 119.914 -0.217 0.000 3.252 41 V HA 0.571 4.691 4.120 -0.000 0.000 0.320 41 V C 0.793 176.626 176.094 -0.434 0.000 1.459 41 V CA 0.374 62.302 62.300 -0.619 0.000 1.095 41 V CB 0.069 31.622 31.823 -0.449 0.000 0.997 41 V HN 0.778 nan 8.190 nan 0.000 0.469 42 G N 1.140 109.903 108.800 -0.062 0.000 2.384 42 G HA2 0.238 4.198 3.960 -0.000 0.000 0.200 42 G HA3 0.238 4.198 3.960 -0.000 0.000 0.200 42 G C -0.153 174.763 174.900 0.027 0.000 1.205 42 G CA 0.376 45.520 45.100 0.073 0.000 1.116 42 G HN 1.579 nan 8.290 nan 0.000 0.547 43 T N -3.129 111.448 114.554 0.038 0.000 2.864 43 T HA 0.747 5.097 4.350 -0.000 0.000 0.299 43 T C -1.020 173.714 174.700 0.057 0.000 1.166 43 T CA -0.182 61.942 62.100 0.041 0.000 1.007 43 T CB 2.122 71.014 68.868 0.041 0.000 1.219 43 T HN 1.540 nan 8.240 nan 0.000 0.506 44 V N 1.333 121.299 119.914 0.087 0.000 2.487 44 V HA 0.471 4.591 4.120 -0.000 0.000 0.298 44 V C -0.272 175.885 176.094 0.104 0.000 1.028 44 V CA -0.786 61.597 62.300 0.139 0.000 0.860 44 V CB 1.572 33.555 31.823 0.266 0.000 0.991 44 V HN 0.962 nan 8.190 nan 0.000 0.427 45 E N 4.606 124.853 120.200 0.078 0.000 2.174 45 E HA 0.540 4.890 4.350 -0.000 0.000 0.282 45 E C -1.015 175.557 176.600 -0.046 0.000 0.992 45 E CA -0.406 56.006 56.400 0.019 0.000 0.803 45 E CB 1.967 31.678 29.700 0.018 0.000 1.090 45 E HN 0.538 nan 8.360 nan 0.000 0.396 46 I N 2.837 123.326 120.570 -0.134 0.000 2.354 46 I HA 0.265 4.435 4.170 -0.000 0.000 0.292 46 I C 0.271 176.269 176.117 -0.199 0.000 0.989 46 I CA -0.471 60.634 61.300 -0.325 0.000 1.188 46 I CB 1.407 39.130 38.000 -0.462 0.000 1.342 46 I HN 0.488 nan 8.210 nan 0.000 0.457 47 T N 0.987 115.434 114.554 -0.179 0.000 2.901 47 T HA 0.498 4.848 4.350 -0.000 0.000 0.293 47 T C -0.592 174.064 174.700 -0.073 0.000 1.084 47 T CA -1.045 61.000 62.100 -0.091 0.000 1.008 47 T CB 1.878 70.722 68.868 -0.040 0.000 1.170 47 T HN 0.464 nan 8.240 nan 0.000 0.509 48 E N 1.224 121.402 120.200 -0.036 0.000 2.200 48 E HA 0.503 4.853 4.350 -0.000 0.000 0.283 48 E C 0.036 176.640 176.600 0.007 0.000 1.015 48 E CA -0.647 55.745 56.400 -0.013 0.000 0.819 48 E CB 1.226 30.917 29.700 -0.014 0.000 1.081 48 E HN 0.753 nan 8.360 nan 0.000 0.397 49 S N 1.475 117.194 115.700 0.031 0.000 2.747 49 S HA 0.526 4.996 4.470 -0.000 0.000 0.300 49 S C 0.895 175.477 174.600 -0.029 0.000 1.121 49 S CA -0.346 57.882 58.200 0.046 0.000 0.995 49 S CB 1.640 64.923 63.200 0.137 0.000 1.113 49 S HN 0.503 nan 8.310 nan 0.000 0.547 50 A N -0.355 122.393 122.820 -0.121 0.000 2.216 50 A HA 0.168 4.488 4.320 -0.000 0.000 0.214 50 A C 0.723 177.879 177.584 -0.713 0.000 1.160 50 A CA 0.691 52.471 52.037 -0.430 0.000 0.725 50 A CB -0.900 17.751 19.000 -0.582 0.000 0.784 50 A HN 0.839 nan 8.150 nan 0.000 0.472 51 Y N -1.443 118.884 120.300 0.045 0.000 2.588 51 Y HA 0.458 5.008 4.550 -0.000 0.000 0.247 51 Y C 1.184 177.129 175.900 0.074 0.000 1.157 51 Y CA 0.142 58.275 58.100 0.054 0.000 1.215 51 Y CB 0.636 39.126 38.460 0.050 0.000 1.245 51 Y HN 0.428 nan 8.280 nan 0.000 0.534 52 G N 0.014 108.897 108.800 0.137 0.000 2.347 52 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.341 52 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.341 52 G C -1.547 173.435 174.900 0.136 0.000 1.287 52 G CA -1.301 43.885 45.100 0.143 0.000 0.984 52 G HN -0.018 nan 8.290 nan 0.000 0.526 53 L N 0.134 121.449 121.223 0.154 0.000 2.380 53 L HA 0.509 4.848 4.340 -0.000 0.000 0.273 53 L C 0.452 177.410 176.870 0.146 0.000 1.138 53 L CA -0.754 54.136 54.840 0.083 0.000 0.832 53 L CB 1.164 43.246 42.059 0.038 0.000 1.124 53 L HN 0.374 nan 8.230 nan 0.000 0.454 54 V N 3.516 123.443 119.914 0.021 0.000 2.435 54 V HA 0.343 4.463 4.120 -0.000 0.000 0.290 54 V C -0.433 175.633 176.094 -0.046 0.000 1.030 54 V CA -0.393 61.977 62.300 0.116 0.000 0.881 54 V CB 1.489 33.373 31.823 0.102 0.000 0.983 54 V HN 0.342 nan 8.190 nan 0.000 0.445 55 F N 2.076 122.127 119.950 0.168 0.000 2.361 55 F HA 0.462 4.988 4.527 -0.001 0.000 0.364 55 F C 0.720 176.637 175.800 0.195 0.000 1.117 55 F CA -0.426 57.700 58.000 0.211 0.000 1.071 55 F CB 1.616 40.818 39.000 0.337 0.000 1.188 55 F HN 0.324 nan 8.300 nan 0.000 0.464 56 T N 5.484 120.177 114.554 0.233 0.000 2.853 56 T HA 0.340 4.689 4.350 -0.000 0.000 0.317 56 T C -2.628 172.156 174.700 0.140 0.000 1.059 56 T CA -1.664 60.535 62.100 0.164 0.000 0.954 56 T CB 0.893 69.821 68.868 0.100 0.000 0.994 56 T HN 0.107 nan 8.240 nan 0.000 0.479 57 P HA 0.393 nan 4.420 nan 0.000 0.275 57 P C -0.463 176.866 177.300 0.048 0.000 1.228 57 P CA -0.656 62.480 63.100 0.061 0.000 0.786 57 P CB 0.699 32.388 31.700 -0.019 0.000 0.927 58 K N 1.986 122.411 120.400 0.041 0.000 3.029 58 K HA 0.372 4.692 4.320 -0.000 0.000 0.169 58 K C -0.813 175.818 176.600 0.051 0.000 1.090 58 K CA -0.054 56.260 56.287 0.045 0.000 0.883 58 K CB 0.067 32.597 32.500 0.050 0.000 1.080 58 K HN 0.343 nan 8.250 nan 0.000 0.613 59 L N 0.898 122.132 121.223 0.018 0.000 2.322 59 L HA 0.626 4.965 4.340 -0.000 0.000 0.269 59 L C -0.185 176.695 176.870 0.016 0.000 1.012 59 L CA -1.197 53.626 54.840 -0.028 0.000 0.815 59 L CB 1.347 43.339 42.059 -0.112 0.000 1.295 59 L HN 0.461 nan 8.230 nan 0.000 0.438 60 H N -2.470 116.563 119.070 -0.062 0.000 2.980 60 H HA 0.421 4.977 4.556 -0.000 0.000 0.367 60 H C -1.156 174.131 175.328 -0.068 0.000 1.206 60 H CA -1.073 54.936 56.048 -0.065 0.000 1.126 60 H CB 1.387 31.119 29.762 -0.051 0.000 1.838 60 H HN 0.596 nan 8.280 nan 0.000 0.552 61 D N 0.486 120.889 120.400 0.005 0.000 2.723 61 D HA -0.172 4.468 4.640 -0.000 0.000 0.236 61 D C -0.576 175.661 176.300 -0.106 0.000 1.138 61 D CA 0.855 54.838 54.000 -0.028 0.000 0.676 61 D CB -0.809 40.026 40.800 0.058 0.000 1.069 61 D HN 0.453 nan 8.370 nan 0.000 0.430 62 L N -0.359 120.791 121.223 -0.121 0.000 2.331 62 L HA 0.653 4.993 4.340 -0.000 0.000 0.268 62 L C 0.959 177.788 176.870 -0.068 0.000 1.015 62 L CA -1.009 53.749 54.840 -0.137 0.000 0.807 62 L CB 1.186 43.116 42.059 -0.215 0.000 1.293 62 L HN 0.042 nan 8.230 nan 0.000 0.451 63 A N 0.171 122.962 122.820 -0.048 0.000 2.491 63 A HA 0.117 4.437 4.320 -0.000 0.000 0.261 63 A C -0.310 177.379 177.584 0.176 0.000 1.101 63 A CA -0.014 52.062 52.037 0.066 0.000 0.772 63 A CB -0.520 18.539 19.000 0.098 0.000 1.043 63 A HN 0.721 nan 8.150 nan 0.000 0.501 64 H N 1.811 120.906 119.070 0.042 0.000 3.034 64 H HA 0.435 4.991 4.556 -0.000 0.000 0.324 64 H C 0.646 175.991 175.328 0.029 0.000 1.015 64 H CA 1.304 57.351 56.048 -0.002 0.000 1.429 64 H CB 0.182 29.942 29.762 -0.004 0.000 1.429 64 H HN 1.246 nan 8.280 nan 0.000 0.585 65 G N 2.786 111.367 108.800 -0.365 0.000 2.368 65 G HA2 0.216 4.176 3.960 -0.000 0.000 0.302 65 G HA3 0.216 4.176 3.960 -0.000 0.000 0.302 65 G C -2.062 172.686 174.900 -0.254 0.000 1.329 65 G CA -0.649 44.187 45.100 -0.440 0.000 0.935 65 G HN 0.734 nan 8.290 nan 0.000 0.590 66 L N 1.629 122.751 121.223 -0.169 0.000 2.272 66 L HA 0.697 5.037 4.340 -0.000 0.000 0.289 66 L C -0.282 176.453 176.870 -0.225 0.000 1.032 66 L CA -0.665 54.180 54.840 0.009 0.000 0.810 66 L CB 0.524 42.646 42.059 0.105 0.000 1.205 66 L HN 0.633 nan 8.230 nan 0.000 0.422 67 H N 3.323 122.428 119.070 0.058 0.000 2.524 67 H HA 0.434 4.990 4.556 -0.000 0.000 0.353 67 H C 0.013 175.367 175.328 0.042 0.000 1.136 67 H CA -0.474 55.593 56.048 0.032 0.000 1.193 67 H CB 1.801 31.557 29.762 -0.009 0.000 1.558 67 H HN 0.822 nan 8.280 nan 0.000 0.515 68 G N 1.503 110.400 108.800 0.161 0.000 2.380 68 G HA2 0.167 4.127 3.960 -0.000 0.000 0.242 68 G HA3 0.167 4.127 3.960 -0.000 0.000 0.242 68 G C -1.003 173.883 174.900 -0.022 0.000 1.298 68 G CA 0.150 45.271 45.100 0.035 0.000 0.878 68 G HN 0.362 nan 8.290 nan 0.000 0.542 69 F N 3.139 122.778 119.950 -0.519 0.000 2.745 69 F HA 0.475 5.002 4.527 -0.000 0.000 0.343 69 F C -0.575 174.936 175.800 -0.482 0.000 1.196 69 F CA -1.293 56.481 58.000 -0.378 0.000 1.021 69 F CB 0.965 39.883 39.000 -0.136 0.000 1.297 69 F HN 0.652 nan 8.300 nan 0.000 0.486 70 H N 4.567 123.617 119.070 -0.034 0.000 2.928 70 H HA 0.607 5.162 4.556 -0.000 0.000 0.371 70 H C -0.763 174.487 175.328 -0.131 0.000 1.186 70 H CA -1.157 54.777 56.048 -0.191 0.000 1.134 70 H CB 2.111 31.656 29.762 -0.361 0.000 1.824 70 H HN 0.356 nan 8.280 nan 0.000 0.554 71 I N 2.706 123.276 120.570 -0.000 0.000 2.371 71 I HA 0.132 4.302 4.170 -0.000 0.000 0.290 71 I C 0.208 176.413 176.117 0.147 0.000 1.028 71 I CA -0.055 61.288 61.300 0.072 0.000 1.345 71 I CB 0.276 38.321 38.000 0.075 0.000 1.407 71 I HN 0.476 nan 8.210 nan 0.000 0.501 72 H N 3.760 122.848 119.070 0.030 0.000 2.544 72 H HA 0.115 4.671 4.556 -0.001 0.000 0.342 72 H C 0.497 175.881 175.328 0.094 0.000 1.185 72 H CA -0.613 55.483 56.048 0.081 0.000 1.264 72 H CB 2.183 31.993 29.762 0.080 0.000 1.607 72 H HN 0.541 nan 8.280 nan 0.000 0.550 73 E N 1.590 121.938 120.200 0.246 0.000 2.047 73 E HA -0.082 4.267 4.350 -0.000 0.000 0.191 73 E C -0.363 176.407 176.600 0.282 0.000 0.987 73 E CA 1.376 57.933 56.400 0.262 0.000 0.799 73 E CB 0.202 30.031 29.700 0.214 0.000 0.752 73 E HN 0.386 nan 8.360 nan 0.000 0.449 74 K N 1.126 121.634 120.400 0.180 0.000 2.156 74 K HA 0.255 4.575 4.320 -0.000 0.000 0.271 74 K C -2.300 174.329 176.600 0.049 0.000 0.995 74 K CA -1.964 54.380 56.287 0.096 0.000 0.890 74 K CB 1.451 33.993 32.500 0.070 0.000 1.073 74 K HN 0.016 nan 8.250 nan 0.000 0.454 75 P HA 0.011 nan 4.420 nan 0.000 0.226 75 P C -0.967 176.317 177.300 -0.026 0.000 1.783 75 P CA 0.138 63.214 63.100 -0.039 0.000 0.980 75 P CB 0.164 31.809 31.700 -0.091 0.000 1.967 76 S N 0.112 115.804 115.700 -0.013 0.000 2.537 76 S HA 0.380 4.850 4.470 -0.000 0.000 0.270 76 S C 0.038 174.621 174.600 -0.028 0.000 1.142 76 S CA -0.427 57.761 58.200 -0.019 0.000 0.870 76 S CB 0.833 64.026 63.200 -0.012 0.000 1.112 76 S HN 0.214 nan 8.310 nan 0.000 0.466 77 c N 2.785 121.363 118.600 -0.037 0.000 3.125 77 c HA 0.434 5.004 4.570 -0.000 0.000 0.284 77 c C 0.444 174.506 174.090 -0.047 0.000 1.386 77 c CA -0.510 55.787 56.329 -0.054 0.000 1.763 77 c CB -1.186 41.290 42.510 -0.057 0.000 2.377 77 c HN 0.706 nan 8.230 nan 0.000 0.620 78 E N 3.147 123.327 120.200 -0.033 0.000 2.373 78 E HA 0.230 4.580 4.350 -0.000 0.000 0.263 78 E C -2.178 174.407 176.600 -0.026 0.000 1.073 78 E CA -1.252 55.132 56.400 -0.027 0.000 0.894 78 E CB 0.466 30.155 29.700 -0.018 0.000 1.008 78 E HN 0.254 nan 8.360 nan 0.000 0.420 79 P HA 0.178 nan 4.420 nan 0.000 0.274 79 P C -0.606 176.688 177.300 -0.010 0.000 1.256 79 P CA -0.209 62.880 63.100 -0.018 0.000 0.795 79 P CB 1.111 32.800 31.700 -0.018 0.000 1.038 80 K N 0.115 120.512 120.400 -0.005 0.000 2.502 80 K HA 0.217 4.537 4.320 -0.000 0.000 0.257 80 K C -0.805 175.796 176.600 0.001 0.000 0.938 80 K CA -0.640 55.647 56.287 -0.000 0.000 0.819 80 K CB 2.192 34.695 32.500 0.005 0.000 1.333 80 K HN 0.421 nan 8.250 nan 0.000 0.434 81 E N 2.985 123.186 120.200 0.002 0.000 2.290 81 E HA 0.058 4.408 4.350 -0.000 0.000 0.277 81 E C -1.226 175.377 176.600 0.004 0.000 1.035 81 E CA 0.051 56.452 56.400 0.002 0.000 0.873 81 E CB 0.898 30.598 29.700 0.001 0.000 1.029 81 E HN 0.323 nan 8.360 nan 0.000 0.419 82 K N 3.978 124.380 120.400 0.004 0.000 2.443 82 K HA 0.130 4.449 4.320 -0.000 0.000 0.252 82 K C -1.221 175.382 176.600 0.004 0.000 0.933 82 K CA -0.612 55.678 56.287 0.005 0.000 0.792 82 K CB 1.022 33.527 32.500 0.008 0.000 1.185 82 K HN 0.439 nan 8.250 nan 0.000 0.425 83 D N 3.530 123.931 120.400 0.003 0.000 2.704 83 D HA -0.194 4.446 4.640 -0.000 0.000 0.232 83 D C 0.520 176.821 176.300 0.002 0.000 1.183 83 D CA 1.876 55.877 54.000 0.002 0.000 0.647 83 D CB -1.297 39.504 40.800 0.002 0.000 1.013 83 D HN 1.084 nan 8.370 nan 0.000 0.415 84 G N -0.254 108.547 108.800 0.002 0.000 2.249 84 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.273 84 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.273 84 G C 0.169 175.070 174.900 0.001 0.000 1.036 84 G CA 0.834 45.935 45.100 0.001 0.000 0.824 84 G HN 0.544 nan 8.290 nan 0.000 0.504 85 K N -1.040 119.361 120.400 0.002 0.000 2.498 85 K HA 0.516 4.836 4.320 -0.000 0.000 0.254 85 K C -1.059 175.541 176.600 0.001 0.000 0.933 85 K CA -1.140 55.148 56.287 0.001 0.000 0.806 85 K CB 2.071 34.572 32.500 0.002 0.000 1.301 85 K HN 0.112 nan 8.250 nan 0.000 0.432 86 L N 3.840 125.062 121.223 -0.001 0.000 2.261 86 L HA 0.310 4.650 4.340 -0.000 0.000 0.289 86 L C -1.229 175.639 176.870 -0.003 0.000 1.059 86 L CA -0.231 54.608 54.840 -0.002 0.000 0.816 86 L CB 1.053 43.109 42.059 -0.004 0.000 1.191 86 L HN 0.242 nan 8.230 nan 0.000 0.431 87 V N 5.621 125.533 119.914 -0.003 0.000 2.409 87 V HA 0.597 4.717 4.120 -0.000 0.000 0.291 87 V C 0.537 176.625 176.094 -0.010 0.000 1.020 87 V CA -0.864 61.435 62.300 -0.002 0.000 0.848 87 V CB 1.316 33.142 31.823 0.005 0.000 0.990 87 V HN 0.946 nan 8.190 nan 0.000 0.430 88 A N 3.841 126.650 122.820 -0.017 0.000 2.580 88 A HA 0.431 4.750 4.320 -0.000 0.000 0.244 88 A C 1.631 179.187 177.584 -0.047 0.000 1.045 88 A CA 0.982 52.999 52.037 -0.034 0.000 0.761 88 A CB -0.606 18.370 19.000 -0.040 0.000 0.962 88 A HN 2.323 nan 8.150 nan 0.000 0.512 89 G N 1.187 109.952 108.800 -0.058 0.000 2.189 89 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.267 89 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.267 89 G C 0.678 175.542 174.900 -0.060 0.000 0.975 89 G CA 0.634 45.683 45.100 -0.085 0.000 0.644 89 G HN 1.062 nan 8.290 nan 0.000 0.537 90 L N 1.338 122.548 121.223 -0.022 0.000 2.275 90 L HA 0.229 4.569 4.340 -0.000 0.000 0.215 90 L C 2.829 179.709 176.870 0.018 0.000 1.119 90 L CA 2.489 57.335 54.840 0.009 0.000 0.790 90 L CB -0.758 41.311 42.059 0.016 0.000 0.919 90 L HN 0.352 nan 8.230 nan 0.000 0.443 91 G N -1.274 107.527 108.800 0.001 0.000 2.479 91 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.220 91 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.220 91 G C 1.585 176.498 174.900 0.022 0.000 1.115 91 G CA 0.692 45.796 45.100 0.008 0.000 0.757 91 G HN 0.517 nan 8.290 nan 0.000 0.560 92 A N -0.195 122.635 122.820 0.017 0.000 2.119 92 A HA 0.466 4.786 4.320 -0.000 0.000 0.217 92 A C 1.859 179.531 177.584 0.146 0.000 1.153 92 A CA 1.448 53.515 52.037 0.050 0.000 0.692 92 A CB -0.631 18.341 19.000 -0.046 0.000 0.799 92 A HN 1.744 nan 8.150 nan 0.000 0.458 93 G N -1.877 107.006 108.800 0.139 0.000 2.598 93 G HA2 0.158 4.118 3.960 -0.000 0.000 0.244 93 G HA3 0.158 4.118 3.960 -0.000 0.000 0.244 93 G C 0.597 175.668 174.900 0.284 0.000 1.302 93 G CA -0.179 45.017 45.100 0.160 0.000 0.903 93 G HN 1.402 nan 8.290 nan 0.000 0.575 94 G N -1.996 106.899 108.800 0.158 0.000 2.510 94 G HA2 0.571 4.531 3.960 -0.000 0.000 0.280 94 G HA3 0.571 4.531 3.960 -0.000 0.000 0.280 94 G C 0.071 174.909 174.900 -0.103 0.000 1.386 94 G CA -0.062 45.072 45.100 0.057 0.000 1.047 94 G HN 0.879 nan 8.290 nan 0.000 0.527 95 H N -1.263 117.484 119.070 -0.538 0.000 2.732 95 H HA 0.036 4.592 4.556 -0.001 0.000 0.351 95 H C -0.554 174.563 175.328 -0.351 0.000 1.090 95 H CA -0.622 55.048 56.048 -0.629 0.000 1.431 95 H CB 1.138 30.441 29.762 -0.765 0.000 1.447 95 H HN 0.453 nan 8.280 nan 0.000 0.582 96 W N 4.659 125.802 121.300 -0.262 0.000 2.469 96 W HA 0.012 4.672 4.660 -0.000 0.000 0.321 96 W C -0.426 175.986 176.519 -0.178 0.000 1.415 96 W CA -0.402 56.807 57.345 -0.227 0.000 1.308 96 W CB -0.003 29.269 29.460 -0.313 0.000 1.368 96 W HN 0.531 nan 8.180 nan 0.000 0.546 97 D N 8.422 128.592 120.400 -0.384 0.000 2.735 97 D HA 0.200 4.840 4.640 -0.000 0.000 0.291 97 D C -1.459 174.646 176.300 -0.325 0.000 1.205 97 D CA -1.475 52.314 54.000 -0.353 0.000 0.777 97 D CB 0.929 41.613 40.800 -0.193 0.000 1.234 97 D HN 0.154 nan 8.370 nan 0.000 0.520 98 P HA -0.094 nan 4.420 nan 0.000 0.221 98 P C 0.784 177.984 177.300 -0.168 0.000 1.150 98 P CA 0.583 63.522 63.100 -0.268 0.000 0.800 98 P CB 0.400 31.919 31.700 -0.301 0.000 0.787 99 K N -0.213 120.067 120.400 -0.200 0.000 2.444 99 K HA 0.055 4.375 4.320 -0.000 0.000 0.193 99 K C 0.419 176.973 176.600 -0.077 0.000 1.024 99 K CA 0.008 56.225 56.287 -0.116 0.000 1.077 99 K CB -0.219 32.211 32.500 -0.117 0.000 0.833 99 K HN 0.099 nan 8.250 nan 0.000 0.517 100 Q N 0.594 120.349 119.800 -0.075 0.000 2.439 100 Q HA -0.154 4.186 4.340 -0.000 0.000 0.325 100 Q C 0.947 176.933 176.000 -0.023 0.000 1.372 100 Q CA 1.282 57.063 55.803 -0.037 0.000 0.909 100 Q CB -2.362 26.360 28.738 -0.026 0.000 1.167 100 Q HN 0.605 nan 8.270 nan 0.000 0.418 101 T N -3.876 110.669 114.554 -0.015 0.000 2.985 101 T HA -0.094 4.255 4.350 -0.000 0.000 0.266 101 T C 0.919 175.609 174.700 -0.017 0.000 1.076 101 T CA 0.967 63.049 62.100 -0.031 0.000 1.135 101 T CB 0.093 68.917 68.868 -0.073 0.000 0.890 101 T HN 0.507 nan 8.240 nan 0.000 0.480 102 Q N 0.296 120.125 119.800 0.049 0.000 2.481 102 Q HA -0.156 4.184 4.340 -0.000 0.000 0.272 102 Q C -0.851 175.155 176.000 0.010 0.000 1.157 102 Q CA 0.734 56.578 55.803 0.069 0.000 0.935 102 Q CB -1.468 27.280 28.738 0.017 0.000 1.338 102 Q HN 0.644 nan 8.270 nan 0.000 0.494 103 K N 0.041 120.351 120.400 -0.150 0.000 2.553 103 K HA 0.347 4.667 4.320 -0.000 0.000 0.250 103 K C -1.151 174.973 176.600 -0.794 0.000 0.953 103 K CA -0.824 55.279 56.287 -0.308 0.000 0.800 103 K CB 1.513 33.890 32.500 -0.205 0.000 1.243 103 K HN 0.117 nan 8.250 nan 0.000 0.435 104 H N 0.685 119.316 119.070 -0.733 0.000 2.610 104 H HA 0.562 5.118 4.556 -0.000 0.000 0.336 104 H C 0.019 175.092 175.328 -0.425 0.000 1.087 104 H CA 0.845 56.485 56.048 -0.679 0.000 1.405 104 H CB 1.096 30.641 29.762 -0.362 0.000 1.460 104 H HN 0.767 nan 8.280 nan 0.000 0.538 105 G N 2.715 110.993 108.800 -0.871 0.000 2.731 105 G HA2 0.205 4.165 3.960 -0.000 0.000 0.309 105 G HA3 0.205 4.165 3.960 -0.000 0.000 0.309 105 G C -1.580 172.900 174.900 -0.700 0.000 1.273 105 G CA -0.868 43.818 45.100 -0.691 0.000 0.798 105 G HN 0.528 nan 8.290 nan 0.000 0.509 106 Y N 0.285 120.244 120.300 -0.568 0.000 2.301 106 Y HA 0.319 4.869 4.550 -0.000 0.000 0.328 106 Y C -1.229 174.086 175.900 -0.975 0.000 1.242 106 Y CA -1.340 56.109 58.100 -1.085 0.000 1.323 106 Y CB 1.452 39.012 38.460 -1.499 0.000 1.266 106 Y HN 0.218 nan 8.280 nan 0.000 0.527 107 P HA -0.131 nan 4.420 nan 0.000 0.226 107 P C 0.106 177.319 177.300 -0.146 0.000 1.153 107 P CA 1.350 64.236 63.100 -0.356 0.000 0.777 107 P CB -0.050 31.549 31.700 -0.168 0.000 0.794 108 W N -2.175 119.129 121.300 0.007 0.000 3.239 108 W HA 0.480 5.140 4.660 -0.000 0.000 0.368 108 W C 0.105 176.624 176.519 0.001 0.000 1.154 108 W CA -0.506 56.836 57.345 -0.004 0.000 1.860 108 W CB -0.840 28.596 29.460 -0.040 0.000 1.094 108 W HN -0.235 nan 8.180 nan 0.000 0.643 109 S N 1.397 117.055 115.700 -0.070 0.000 2.462 109 S HA 0.140 4.610 4.470 -0.000 0.000 0.294 109 S C 0.868 175.452 174.600 -0.027 0.000 1.144 109 S CA -0.459 57.741 58.200 0.001 0.000 1.088 109 S CB 0.865 64.057 63.200 -0.014 0.000 1.009 109 S HN 0.124 nan 8.310 nan 0.000 0.484 110 D N 2.721 123.122 120.400 0.002 0.000 2.371 110 D HA -0.004 4.636 4.640 -0.000 0.000 0.221 110 D C 0.181 176.452 176.300 -0.050 0.000 0.986 110 D CA 0.653 54.640 54.000 -0.021 0.000 0.899 110 D CB 0.171 40.969 40.800 -0.002 0.000 0.902 110 D HN 0.618 nan 8.370 nan 0.000 0.530 111 D N 0.164 120.529 120.400 -0.058 0.000 2.340 111 D HA 0.149 4.788 4.640 -0.000 0.000 0.217 111 D C 0.623 176.832 176.300 -0.151 0.000 1.081 111 D CA 0.027 53.977 54.000 -0.083 0.000 0.842 111 D CB 0.621 41.387 40.800 -0.057 0.000 0.934 111 D HN 0.025 nan 8.370 nan 0.000 0.511 112 A N 0.176 122.888 122.820 -0.180 0.000 2.282 112 A HA 0.349 4.669 4.320 -0.000 0.000 0.319 112 A C -0.253 177.209 177.584 -0.204 0.000 1.121 112 A CA -0.514 51.353 52.037 -0.283 0.000 0.836 112 A CB 0.158 18.972 19.000 -0.310 0.000 1.146 112 A HN 0.173 nan 8.150 nan 0.000 0.494 113 H N 0.785 119.763 119.070 -0.154 0.000 3.115 113 H HA -0.046 4.510 4.556 -0.000 0.000 0.324 113 H C 1.004 176.205 175.328 -0.212 0.000 1.007 113 H CA 0.285 56.237 56.048 -0.160 0.000 1.385 113 H CB 0.244 29.978 29.762 -0.046 0.000 1.351 113 H HN 0.719 nan 8.280 nan 0.000 0.592 114 M N 3.023 122.477 119.600 -0.245 0.000 2.267 114 M HA -0.065 4.415 4.480 -0.000 0.000 0.263 114 M C 2.161 178.387 176.300 -0.123 0.000 1.063 114 M CA 1.641 56.724 55.300 -0.362 0.000 1.090 114 M CB -0.179 31.876 32.600 -0.908 0.000 1.392 114 M HN 0.775 nan 8.290 nan 0.000 0.422 115 G N -1.080 107.728 108.800 0.013 0.000 2.920 115 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.208 115 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.208 115 G C -0.235 174.712 174.900 0.078 0.000 1.159 115 G CA -0.136 45.088 45.100 0.206 0.000 0.784 115 G HN 0.325 nan 8.290 nan 0.000 0.535 116 D N 0.990 121.427 120.400 0.062 0.000 2.336 116 D HA 0.358 4.998 4.640 -0.000 0.000 0.249 116 D C 0.454 176.767 176.300 0.022 0.000 1.213 116 D CA 0.224 54.272 54.000 0.081 0.000 0.870 116 D CB 1.405 42.170 40.800 -0.058 0.000 1.076 116 D HN 0.103 nan 8.370 nan 0.000 0.483 117 L N 3.212 124.459 121.223 0.041 0.000 2.332 117 L HA 0.510 4.850 4.340 -0.000 0.000 0.269 117 L C -2.173 174.806 176.870 0.182 0.000 1.016 117 L CA -2.319 52.496 54.840 -0.042 0.000 0.809 117 L CB 1.107 42.926 42.059 -0.401 0.000 1.280 117 L HN 0.037 nan 8.230 nan 0.000 0.447 118 P HA 0.061 nan 4.420 nan 0.000 0.269 118 P C -0.706 176.814 177.300 0.367 0.000 1.215 118 P CA -0.253 63.032 63.100 0.308 0.000 0.780 118 P CB 0.489 32.356 31.700 0.279 0.000 0.898 119 A N 2.729 125.758 122.820 0.348 0.000 2.466 119 A HA 0.248 4.568 4.320 -0.000 0.000 0.238 119 A C -0.164 177.539 177.584 0.199 0.000 1.074 119 A CA -0.146 52.042 52.037 0.253 0.000 0.774 119 A CB -0.512 18.601 19.000 0.189 0.000 1.015 119 A HN 0.661 nan 8.150 nan 0.000 0.498 120 L N 1.904 123.182 121.223 0.091 0.000 2.282 120 L HA 0.636 4.976 4.340 -0.000 0.000 0.288 120 L C -1.026 175.930 176.870 0.144 0.000 1.033 120 L CA -0.623 54.178 54.840 -0.065 0.000 0.807 120 L CB 0.800 42.525 42.059 -0.557 0.000 1.209 120 L HN 0.667 nan 8.230 nan 0.000 0.423 121 F N 5.883 125.842 119.950 0.014 0.000 2.405 121 F HA 0.509 5.036 4.527 -0.000 0.000 0.355 121 F C -0.714 175.143 175.800 0.095 0.000 1.121 121 F CA -0.584 57.459 58.000 0.072 0.000 1.112 121 F CB 1.314 40.356 39.000 0.070 0.000 1.126 121 F HN 0.114 nan 8.300 nan 0.000 0.481 122 V N 8.078 127.713 119.914 -0.465 0.000 2.370 122 V HA 0.266 4.386 4.120 -0.000 0.000 0.279 122 V C 0.536 176.193 176.094 -0.728 0.000 1.029 122 V CA -0.726 61.326 62.300 -0.414 0.000 0.870 122 V CB 1.162 32.923 31.823 -0.103 0.000 0.984 122 V HN 0.811 nan 8.190 nan 0.000 0.451 123 M N 4.053 123.316 119.600 -0.562 0.000 2.113 123 M HA 0.194 4.674 4.480 -0.000 0.000 0.288 123 M C 1.791 177.928 176.300 -0.271 0.000 1.225 123 M CA -0.255 54.835 55.300 -0.350 0.000 1.148 123 M CB 0.119 32.652 32.600 -0.112 0.000 1.388 123 M HN 0.873 nan 8.290 nan 0.000 0.469 124 H N 0.750 119.505 119.070 -0.524 0.000 2.489 124 H HA -0.120 4.435 4.556 -0.000 0.000 0.293 124 H C 0.838 175.994 175.328 -0.287 0.000 1.066 124 H CA 1.678 57.269 56.048 -0.761 0.000 1.305 124 H CB -0.688 28.691 29.762 -0.639 0.000 1.386 124 H HN 0.733 nan 8.280 nan 0.000 0.551 125 D N -0.267 119.694 120.400 -0.731 0.000 2.340 125 D HA 0.090 4.730 4.640 -0.000 0.000 0.220 125 D C 1.588 177.760 176.300 -0.214 0.000 1.039 125 D CA 0.640 54.367 54.000 -0.455 0.000 0.866 125 D CB -0.448 40.074 40.800 -0.463 0.000 0.913 125 D HN 0.569 nan 8.370 nan 0.000 0.523 126 G N 0.129 108.826 108.800 -0.171 0.000 2.176 126 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.253 126 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.253 126 G C 0.327 175.173 174.900 -0.089 0.000 0.979 126 G CA 0.398 45.443 45.100 -0.093 0.000 0.641 126 G HN 0.842 nan 8.290 nan 0.000 0.530 127 S N -0.397 115.241 115.700 -0.103 0.000 2.616 127 S HA 0.848 5.318 4.470 -0.000 0.000 0.277 127 S C 0.042 174.587 174.600 -0.093 0.000 1.234 127 S CA 0.410 58.571 58.200 -0.066 0.000 1.028 127 S CB 2.329 65.503 63.200 -0.043 0.000 0.988 127 S HN 1.914 nan 8.310 nan 0.000 0.522 128 A N 1.665 124.445 122.820 -0.067 0.000 2.335 128 A HA 0.700 5.020 4.320 -0.000 0.000 0.304 128 A C 0.456 178.035 177.584 -0.008 0.000 1.118 128 A CA -0.418 51.583 52.037 -0.060 0.000 0.757 128 A CB 0.984 19.922 19.000 -0.105 0.000 1.188 128 A HN 1.332 nan 8.150 nan 0.000 0.460 129 T N -1.852 112.722 114.554 0.033 0.000 3.328 129 T HA 0.216 4.566 4.350 -0.000 0.000 0.305 129 T C 0.080 174.831 174.700 0.084 0.000 0.939 129 T CA 0.139 62.272 62.100 0.054 0.000 0.950 129 T CB -0.170 68.728 68.868 0.051 0.000 1.182 129 T HN 0.415 nan 8.240 nan 0.000 0.545 130 T N 5.734 120.352 114.554 0.107 0.000 2.738 130 T HA 0.495 4.845 4.350 -0.000 0.000 0.298 130 T C -2.597 172.184 174.700 0.135 0.000 0.962 130 T CA -1.102 61.079 62.100 0.134 0.000 0.972 130 T CB 1.327 70.309 68.868 0.189 0.000 0.928 130 T HN 0.217 nan 8.240 nan 0.000 0.474 131 P HA 0.409 nan 4.420 nan 0.000 0.274 131 P C -0.721 176.703 177.300 0.207 0.000 1.231 131 P CA -0.472 62.736 63.100 0.180 0.000 0.790 131 P CB 0.909 32.701 31.700 0.153 0.000 0.951 132 V N -0.348 119.739 119.914 0.287 0.000 3.007 132 V HA 0.645 4.765 4.120 -0.000 0.000 0.311 132 V C -0.956 175.349 176.094 0.352 0.000 1.120 132 V CA -1.224 61.254 62.300 0.297 0.000 0.980 132 V CB 1.890 33.904 31.823 0.319 0.000 1.033 132 V HN 0.377 nan 8.190 nan 0.000 0.429 133 L N 3.143 124.543 121.223 0.296 0.000 2.317 133 L HA 0.933 5.272 4.340 -0.000 0.000 0.281 133 L C 0.299 177.348 176.870 0.299 0.000 1.024 133 L CA -0.253 54.768 54.840 0.301 0.000 0.810 133 L CB 1.510 43.708 42.059 0.231 0.000 1.240 133 L HN 1.144 nan 8.230 nan 0.000 0.427 134 A N 6.890 129.912 122.820 0.337 0.000 2.511 134 A HA 0.572 4.891 4.320 -0.000 0.000 0.340 134 A C -1.937 175.792 177.584 0.241 0.000 1.396 134 A CA -1.154 51.044 52.037 0.268 0.000 0.887 134 A CB -0.070 19.115 19.000 0.307 0.000 1.145 134 A HN 0.697 nan 8.150 nan 0.000 0.497 135 P HA -0.152 nan 4.420 nan 0.000 0.222 135 P C 1.054 178.452 177.300 0.164 0.000 1.147 135 P CA 0.926 64.148 63.100 0.203 0.000 0.790 135 P CB 0.244 32.071 31.700 0.212 0.000 0.780 136 R N -0.784 119.804 120.500 0.146 0.000 2.193 136 R HA 0.158 4.498 4.340 -0.000 0.000 0.213 136 R C 0.934 177.305 176.300 0.118 0.000 1.055 136 R CA 0.238 56.402 56.100 0.107 0.000 0.995 136 R CB -0.273 30.066 30.300 0.064 0.000 0.893 136 R HN 0.264 nan 8.270 nan 0.000 0.459 137 L N 1.476 122.797 121.223 0.163 0.000 2.275 137 L HA 0.225 4.565 4.340 -0.000 0.000 0.288 137 L C 0.827 177.787 176.870 0.150 0.000 1.046 137 L CA -0.369 54.586 54.840 0.192 0.000 0.805 137 L CB 1.272 43.498 42.059 0.279 0.000 1.193 137 L HN -0.128 nan 8.230 nan 0.000 0.426 138 K N 1.213 121.685 120.400 0.119 0.000 2.424 138 K HA 0.283 4.603 4.320 -0.000 0.000 0.198 138 K C 0.034 176.668 176.600 0.057 0.000 1.190 138 K CA 0.315 56.648 56.287 0.078 0.000 0.935 138 K CB 0.753 33.289 32.500 0.060 0.000 1.087 138 K HN 0.331 nan 8.250 nan 0.000 0.524 139 K N 1.140 121.580 120.400 0.067 0.000 2.371 139 K HA 0.365 4.685 4.320 -0.000 0.000 0.251 139 K C 1.203 177.827 176.600 0.039 0.000 0.934 139 K CA -0.390 55.923 56.287 0.043 0.000 0.798 139 K CB 2.131 34.656 32.500 0.042 0.000 1.204 139 K HN -0.156 nan 8.250 nan 0.000 0.427 140 L N 1.209 122.436 121.223 0.007 0.000 2.127 140 L HA -0.242 4.097 4.340 -0.000 0.000 0.211 140 L C 2.110 178.981 176.870 0.001 0.000 1.089 140 L CA 1.757 56.589 54.840 -0.012 0.000 0.757 140 L CB -0.416 41.624 42.059 -0.031 0.000 0.899 140 L HN 0.770 nan 8.230 nan 0.000 0.434 141 A N -0.206 122.622 122.820 0.014 0.000 2.019 141 A HA -0.201 4.119 4.320 -0.000 0.000 0.219 141 A C 2.136 179.742 177.584 0.036 0.000 1.164 141 A CA 1.429 53.475 52.037 0.015 0.000 0.644 141 A CB -0.363 18.649 19.000 0.020 0.000 0.805 141 A HN 0.490 nan 8.150 nan 0.000 0.449 142 E N -0.297 119.949 120.200 0.077 0.000 2.153 142 E HA -0.126 4.224 4.350 -0.000 0.000 0.194 142 E C 1.757 178.395 176.600 0.064 0.000 0.988 142 E CA 1.549 58.040 56.400 0.152 0.000 0.811 142 E CB -0.224 29.623 29.700 0.244 0.000 0.746 142 E HN 0.678 nan 8.360 nan 0.000 0.466 143 V N -1.377 118.533 119.914 -0.006 0.000 3.650 143 V HA 0.138 4.258 4.120 -0.000 0.000 0.271 143 V C 0.564 176.610 176.094 -0.079 0.000 1.281 143 V CA -0.122 62.107 62.300 -0.119 0.000 1.120 143 V CB -0.262 31.553 31.823 -0.013 0.000 0.856 143 V HN -0.059 nan 8.190 nan 0.000 0.443 144 K N 1.580 121.929 120.400 -0.084 0.000 2.326 144 K HA 0.495 4.814 4.320 -0.000 0.000 0.275 144 K C 1.120 177.538 176.600 -0.304 0.000 1.018 144 K CA 0.601 56.808 56.287 -0.134 0.000 0.962 144 K CB 0.724 33.169 32.500 -0.091 0.000 0.953 144 K HN 0.590 nan 8.250 nan 0.000 0.475 145 G N 1.910 110.514 108.800 -0.327 0.000 2.132 145 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.228 145 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.228 145 G C -0.190 174.254 174.900 -0.760 0.000 1.000 145 G CA -0.187 44.622 45.100 -0.484 0.000 0.693 145 G HN 0.701 nan 8.290 nan 0.000 0.515 146 H N -0.527 118.421 119.070 -0.203 0.000 2.949 146 H HA 0.794 5.350 4.556 0.000 0.000 0.310 146 H C 0.194 175.449 175.328 -0.121 0.000 1.405 146 H CA 0.098 56.014 56.048 -0.220 0.000 1.253 146 H CB 1.511 30.997 29.762 -0.460 0.000 1.932 146 H HN 0.549 nan 8.280 nan 0.000 0.602 147 S N 0.636 116.384 115.700 0.081 0.000 2.566 147 S HA 0.516 4.986 4.470 -0.000 0.000 0.298 147 S C -0.929 173.700 174.600 0.048 0.000 1.083 147 S CA -0.846 57.379 58.200 0.041 0.000 0.978 147 S CB 2.146 65.357 63.200 0.019 0.000 1.073 147 S HN 0.311 nan 8.310 nan 0.000 0.491 148 L N 2.293 123.532 121.223 0.027 0.000 2.287 148 L HA 0.748 5.087 4.340 -0.000 0.000 0.287 148 L C -0.851 176.027 176.870 0.013 0.000 1.022 148 L CA -0.639 54.217 54.840 0.027 0.000 0.814 148 L CB 1.354 43.470 42.059 0.095 0.000 1.217 148 L HN 0.935 nan 8.230 nan 0.000 0.420 149 M N 5.768 125.367 119.600 -0.000 0.000 2.383 149 M HA 0.614 5.094 4.480 -0.000 0.000 0.325 149 M C -1.402 174.909 176.300 0.019 0.000 1.092 149 M CA -0.163 55.071 55.300 -0.110 0.000 0.961 149 M CB 1.552 33.941 32.600 -0.353 0.000 1.672 149 M HN 0.427 nan 8.290 nan 0.000 0.438 150 I N 4.517 125.041 120.570 -0.076 0.000 2.406 150 I HA 0.369 4.539 4.170 -0.000 0.000 0.290 150 I C -0.283 175.741 176.117 -0.155 0.000 0.999 150 I CA -0.785 60.496 61.300 -0.032 0.000 1.124 150 I CB 1.316 39.249 38.000 -0.111 0.000 1.289 150 I HN 0.579 nan 8.210 nan 0.000 0.441 151 H N 3.551 122.637 119.070 0.027 0.000 2.508 151 H HA 0.345 4.901 4.556 -0.000 0.000 0.344 151 H C 0.722 176.140 175.328 0.150 0.000 1.192 151 H CA -0.329 55.765 56.048 0.076 0.000 1.290 151 H CB 2.008 31.843 29.762 0.122 0.000 1.571 151 H HN 0.756 nan 8.280 nan 0.000 0.555 152 A N 2.463 125.432 122.820 0.249 0.000 1.930 152 A HA 0.021 4.341 4.320 -0.000 0.000 0.217 152 A C 1.518 179.243 177.584 0.235 0.000 1.175 152 A CA 1.219 53.402 52.037 0.243 0.000 0.627 152 A CB -0.663 18.414 19.000 0.128 0.000 0.815 152 A HN 0.698 nan 8.150 nan 0.000 0.443 153 G N -1.698 107.205 108.800 0.172 0.000 2.563 153 G HA2 0.462 4.422 3.960 -0.000 0.000 0.283 153 G HA3 0.462 4.422 3.960 -0.000 0.000 0.283 153 G C 0.554 175.477 174.900 0.038 0.000 1.309 153 G CA -0.027 45.111 45.100 0.064 0.000 1.022 153 G HN 0.600 nan 8.290 nan 0.000 0.501 154 G N -1.770 107.019 108.800 -0.018 0.000 2.630 154 G HA2 0.462 4.422 3.960 -0.000 0.000 0.223 154 G HA3 0.462 4.422 3.960 -0.000 0.000 0.223 154 G C -1.172 173.715 174.900 -0.022 0.000 1.434 154 G CA -0.065 45.019 45.100 -0.027 0.000 1.057 154 G HN 0.568 nan 8.290 nan 0.000 0.570 155 D N -0.765 119.606 120.400 -0.049 0.000 2.452 155 D HA 0.087 4.727 4.640 -0.000 0.000 0.226 155 D C 0.135 176.316 176.300 -0.197 0.000 1.366 155 D CA -0.614 53.305 54.000 -0.134 0.000 0.986 155 D CB 0.699 41.391 40.800 -0.180 0.000 1.420 155 D HN 0.271 nan 8.370 nan 0.000 0.583 156 N N 2.827 121.458 118.700 -0.114 0.000 2.322 156 N HA -0.072 4.667 4.740 -0.000 0.000 0.194 156 N C -0.045 175.435 175.510 -0.050 0.000 1.126 156 N CA 0.162 53.197 53.050 -0.026 0.000 0.845 156 N CB -0.343 38.153 38.487 0.015 0.000 0.976 156 N HN 0.497 nan 8.380 nan 0.000 0.475 157 H N -1.391 117.638 119.070 -0.068 0.000 2.791 157 H HA -0.157 4.398 4.556 -0.000 0.000 0.302 157 H C -0.642 174.400 175.328 -0.478 0.000 1.198 157 H CA 1.126 56.934 56.048 -0.400 0.000 1.145 157 H CB -1.876 27.438 29.762 -0.746 0.000 1.385 157 H HN 0.484 nan 8.280 nan 0.000 0.409 158 S N -1.012 114.644 115.700 -0.074 0.000 2.607 158 S HA 0.288 4.758 4.470 -0.000 0.000 0.273 158 S C 0.416 175.007 174.600 -0.014 0.000 1.148 158 S CA -0.685 57.473 58.200 -0.069 0.000 0.833 158 S CB 1.790 64.967 63.200 -0.039 0.000 1.130 158 S HN 0.147 nan 8.310 nan 0.000 0.470 159 D N 0.881 121.239 120.400 -0.070 0.000 2.340 159 D HA 0.155 4.795 4.640 -0.000 0.000 0.220 159 D C -0.259 175.758 176.300 -0.472 0.000 1.039 159 D CA 0.657 54.517 54.000 -0.233 0.000 0.866 159 D CB 0.010 40.663 40.800 -0.245 0.000 0.913 159 D HN 0.451 nan 8.370 nan 0.000 0.523 160 H N -0.235 118.805 119.070 -0.050 0.000 2.637 160 H HA 0.184 4.740 4.556 -0.000 0.000 0.363 160 H C -1.629 173.682 175.328 -0.029 0.000 1.131 160 H CA -1.402 54.624 56.048 -0.037 0.000 1.183 160 H CB 2.651 32.396 29.762 -0.028 0.000 1.637 160 H HN -0.170 nan 8.280 nan 0.000 0.531 161 P HA 0.104 nan 4.420 nan 0.000 0.241 161 P C -0.021 177.262 177.300 -0.028 0.000 1.191 161 P CA 0.293 63.434 63.100 0.069 0.000 0.771 161 P CB 0.781 32.510 31.700 0.048 0.000 0.929 162 A N 0.612 123.382 122.820 -0.084 0.000 2.355 162 A HA 0.677 4.997 4.320 -0.000 0.000 0.317 162 A C -2.880 174.586 177.584 -0.197 0.000 1.094 162 A CA -2.237 49.725 52.037 -0.123 0.000 0.764 162 A CB 0.711 19.659 19.000 -0.088 0.000 1.230 162 A HN -0.159 nan 8.150 nan 0.000 0.448 163 P HA 0.212 nan 4.420 nan 0.000 0.266 163 P C 0.087 177.202 177.300 -0.309 0.000 1.193 163 P CA 0.440 63.383 63.100 -0.263 0.000 0.770 163 P CB 0.156 31.728 31.700 -0.214 0.000 0.836 164 L N 1.110 122.087 121.223 -0.410 0.000 3.717 164 L HA -0.305 4.035 4.340 -0.000 0.000 0.414 164 L C 1.209 177.610 176.870 -0.782 0.000 1.228 164 L CA 0.683 55.057 54.840 -0.777 0.000 0.918 164 L CB -2.621 38.990 42.059 -0.746 0.000 1.865 164 L HN 0.878 nan 8.230 nan 0.000 0.922 165 G N -1.744 106.822 108.800 -0.389 0.000 2.179 165 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.260 165 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.260 165 G C 1.093 175.907 174.900 -0.144 0.000 0.977 165 G CA 0.490 45.487 45.100 -0.172 0.000 0.641 165 G HN 1.934 nan 8.290 nan 0.000 0.533 166 G N -1.012 107.687 108.800 -0.168 0.000 2.147 166 G HA2 0.103 4.063 3.960 -0.000 0.000 0.244 166 G HA3 0.103 4.063 3.960 -0.000 0.000 0.244 166 G C 1.897 176.741 174.900 -0.092 0.000 1.005 166 G CA 1.105 46.139 45.100 -0.110 0.000 0.713 166 G HN 1.935 nan 8.290 nan 0.000 0.515 167 G N -0.164 108.541 108.800 -0.159 0.000 2.422 167 G HA2 0.387 4.347 3.960 -0.000 0.000 0.218 167 G HA3 0.387 4.347 3.960 -0.000 0.000 0.218 167 G C 1.974 176.883 174.900 0.016 0.000 1.146 167 G CA 1.783 46.788 45.100 -0.159 0.000 0.769 167 G HN 2.202 nan 8.290 nan 0.000 0.547 168 G N 0.237 109.041 108.800 0.006 0.000 2.550 168 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.277 168 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.277 168 G C -2.132 172.916 174.900 0.246 0.000 1.190 168 G CA 0.012 45.169 45.100 0.096 0.000 0.971 168 G HN 0.566 nan 8.290 nan 0.000 0.559 169 P HA 0.337 nan 4.420 nan 0.000 0.268 169 P C -0.105 177.271 177.300 0.127 0.000 1.208 169 P CA 0.242 63.420 63.100 0.130 0.000 0.777 169 P CB 0.250 31.992 31.700 0.070 0.000 0.875 170 R N 2.071 122.565 120.500 -0.010 0.000 2.198 170 R HA 0.339 4.678 4.340 -0.000 0.000 0.339 170 R C 1.104 177.319 176.300 -0.141 0.000 1.020 170 R CA -0.276 55.705 56.100 -0.197 0.000 0.864 170 R CB 0.576 30.733 30.300 -0.239 0.000 1.105 170 R HN 0.577 nan 8.270 nan 0.000 0.463 171 M N 1.653 121.161 119.600 -0.153 0.000 2.447 171 M HA 0.225 4.705 4.480 -0.000 0.000 0.266 171 M C -0.164 176.049 176.300 -0.144 0.000 1.120 171 M CA 1.141 56.368 55.300 -0.120 0.000 1.166 171 M CB 0.716 33.242 32.600 -0.122 0.000 1.349 171 M HN 0.629 nan 8.290 nan 0.000 0.463 172 A N -0.822 121.896 122.820 -0.170 0.000 2.594 172 A HA 0.633 4.952 4.320 -0.000 0.000 0.295 172 A C -1.640 175.863 177.584 -0.134 0.000 1.071 172 A CA -0.718 51.231 52.037 -0.146 0.000 0.685 172 A CB 1.476 20.381 19.000 -0.158 0.000 1.285 172 A HN 0.437 nan 8.150 nan 0.000 0.405 173 c N 0.251 118.791 118.600 -0.100 0.000 3.171 173 c HA 0.908 5.478 4.570 -0.000 0.000 0.336 173 c C -0.001 174.061 174.090 -0.046 0.000 1.198 173 c CA 0.642 56.921 56.329 -0.084 0.000 1.319 173 c CB 1.053 43.491 42.510 -0.120 0.000 1.682 173 c HN 2.032 nan 8.230 nan 0.000 0.497 174 G N 2.452 111.241 108.800 -0.018 0.000 2.690 174 G HA2 0.644 4.604 3.960 -0.000 0.000 0.293 174 G HA3 0.644 4.604 3.960 -0.000 0.000 0.293 174 G C -1.640 173.259 174.900 -0.002 0.000 1.399 174 G CA -0.371 44.725 45.100 -0.006 0.000 0.890 174 G HN 0.927 nan 8.290 nan 0.000 0.485 175 V N 1.380 121.288 119.914 -0.010 0.000 2.465 175 V HA 0.356 4.475 4.120 -0.000 0.000 0.279 175 V C 0.190 176.277 176.094 -0.013 0.000 1.045 175 V CA -0.421 61.869 62.300 -0.016 0.000 0.938 175 V CB 1.333 33.138 31.823 -0.029 0.000 0.986 175 V HN 0.536 nan 8.190 nan 0.000 0.467 176 I N 5.605 126.164 120.570 -0.018 0.000 2.297 176 I HA 0.367 4.536 4.170 -0.000 0.000 0.291 176 I C 0.452 176.535 176.117 -0.056 0.000 1.033 176 I CA -0.106 61.182 61.300 -0.020 0.000 1.253 176 I CB 0.444 38.439 38.000 -0.008 0.000 1.396 176 I HN 0.580 nan 8.210 nan 0.000 0.476 177 K N 0.000 120.372 120.400 -0.047 0.000 2.780 177 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 177 K CA 0.000 56.254 56.287 -0.056 0.000 0.838 177 K CB 0.000 32.476 32.500 -0.040 0.000 1.064 177 K HN 0.000 nan 8.250 nan 0.000 0.543