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 1z9p_1_A 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 0.000 176.589 176.600 -0.018 0.000 1.382 23 E CA 0.000 56.394 56.400 -0.010 0.000 0.976 23 E CB 0.000 29.694 29.700 -0.011 0.000 0.812 24 K N 1.347 121.734 120.400 -0.020 0.000 2.464 24 K HA 0.635 4.933 4.320 -0.037 0.000 0.253 24 K C -0.577 176.004 176.600 -0.032 0.000 0.933 24 K CA -0.946 55.322 56.287 -0.031 0.000 0.801 24 K CB 1.547 34.034 32.500 -0.022 0.000 1.271 24 K HN 0.445 nan 8.250 nan 0.000 0.430 25 I N 2.529 123.070 120.570 -0.048 0.000 2.416 25 I HA 0.095 4.243 4.170 -0.037 0.000 0.288 25 I C -0.375 175.728 176.117 -0.025 0.000 1.051 25 I CA -1.028 60.249 61.300 -0.039 0.000 1.375 25 I CB 1.485 39.455 38.000 -0.050 0.000 1.407 25 I HN 0.313 nan 8.210 nan 0.000 0.516 26 V N 7.875 127.782 119.914 -0.010 0.000 2.333 26 V HA 0.184 4.282 4.120 -0.037 0.000 0.274 26 V C 0.126 176.226 176.094 0.010 0.000 1.028 26 V CA -0.565 61.737 62.300 0.003 0.000 0.851 26 V CB 1.340 33.166 31.823 0.004 0.000 1.000 26 V HN 0.392 nan 8.190 nan 0.000 0.456 27 V N 8.534 128.464 119.914 0.027 0.000 2.348 27 V HA 0.308 4.406 4.120 -0.037 0.000 0.270 27 V C -2.257 173.854 176.094 0.028 0.000 1.037 27 V CA -1.958 60.362 62.300 0.033 0.000 0.872 27 V CB 1.396 33.261 31.823 0.070 0.000 1.002 27 V HN 0.710 nan 8.190 nan 0.000 0.464 28 P HA 0.266 nan 4.420 nan 0.000 0.276 28 P C -0.719 176.578 177.300 -0.004 0.000 1.235 28 P CA 0.001 63.103 63.100 0.004 0.000 0.772 28 P CB 0.939 32.638 31.700 -0.002 0.000 0.871 29 V N 4.494 124.396 119.914 -0.020 0.000 2.680 29 V HA 0.367 4.465 4.120 -0.037 0.000 0.309 29 V C 0.006 176.057 176.094 -0.070 0.000 1.052 29 V CA -0.515 61.761 62.300 -0.039 0.000 0.908 29 V CB 1.763 33.562 31.823 -0.040 0.000 1.001 29 V HN 0.470 nan 8.190 nan 0.000 0.431 30 Q N 2.041 121.797 119.800 -0.072 0.000 2.377 30 Q HA 0.479 4.797 4.340 -0.037 0.000 0.271 30 Q C -0.804 175.137 176.000 -0.098 0.000 1.077 30 Q CA -0.693 55.061 55.803 -0.082 0.000 0.820 30 Q CB 2.859 31.563 28.738 -0.058 0.000 1.347 30 Q HN 0.737 nan 8.270 nan 0.000 0.444 31 Q N 2.145 121.882 119.800 -0.105 0.000 2.313 31 Q HA 0.227 4.545 4.340 -0.037 0.000 0.266 31 Q C -1.169 174.785 176.000 -0.077 0.000 0.989 31 Q CA -0.088 55.655 55.803 -0.101 0.000 0.890 31 Q CB 0.558 29.236 28.738 -0.099 0.000 1.200 31 Q HN 0.520 nan 8.270 nan 0.000 0.396 32 L N 3.868 125.044 121.223 -0.078 0.000 2.276 32 L HA 0.352 4.670 4.340 -0.037 0.000 0.286 32 L C -0.429 176.412 176.870 -0.048 0.000 1.061 32 L CA -0.343 54.459 54.840 -0.064 0.000 0.807 32 L CB 0.998 43.012 42.059 -0.074 0.000 1.177 32 L HN 0.675 nan 8.230 nan 0.000 0.429 33 D N 5.005 125.383 120.400 -0.038 0.000 2.323 33 D HA 0.264 4.882 4.640 -0.037 0.000 0.242 33 D C -2.124 174.163 176.300 -0.023 0.000 1.347 33 D CA -1.623 52.361 54.000 -0.028 0.000 0.988 33 D CB 2.117 42.903 40.800 -0.023 0.000 1.314 33 D HN 0.080 nan 8.370 nan 0.000 0.564 34 P HA -0.083 nan 4.420 nan 0.000 0.220 34 P C 1.258 178.550 177.300 -0.013 0.000 1.148 34 P CA 0.895 63.984 63.100 -0.018 0.000 0.803 34 P CB 0.547 32.237 31.700 -0.016 0.000 0.782 35 Q N -0.814 118.979 119.800 -0.012 0.000 2.061 35 Q HA 0.031 4.349 4.340 -0.037 0.000 0.195 35 Q C 1.366 177.361 176.000 -0.009 0.000 0.967 35 Q CA 1.186 56.984 55.803 -0.009 0.000 0.829 35 Q CB -0.612 28.122 28.738 -0.008 0.000 0.900 35 Q HN 0.373 nan 8.270 nan 0.000 0.450 36 N N -0.489 118.205 118.700 -0.010 0.000 2.254 36 N HA 0.194 4.912 4.740 -0.037 0.000 0.190 36 N C 0.221 175.724 175.510 -0.011 0.000 1.107 36 N CA 0.904 53.948 53.050 -0.009 0.000 0.869 36 N CB 1.534 40.016 38.487 -0.008 0.000 0.983 36 N HN 0.221 nan 8.380 nan 0.000 0.487 37 G N 1.344 110.136 108.800 -0.014 0.000 2.784 37 G HA2 -0.200 3.738 3.960 -0.037 0.000 0.686 37 G HA3 -0.200 3.738 3.960 -0.037 0.000 0.686 37 G C -0.868 174.020 174.900 -0.019 0.000 1.156 37 G CA -0.974 44.116 45.100 -0.016 0.000 0.757 37 G HN 0.071 nan 8.290 nan 0.000 0.642 38 N N 0.541 119.226 118.700 -0.024 0.000 2.344 38 N HA 0.296 5.014 4.740 -0.037 0.000 0.236 38 N C 0.395 175.890 175.510 -0.026 0.000 1.279 38 N CA 0.402 53.433 53.050 -0.031 0.000 0.882 38 N CB 0.809 39.275 38.487 -0.035 0.000 1.110 38 N HN 0.795 nan 8.380 nan 0.000 0.436 39 K N 1.005 121.386 120.400 -0.033 0.000 2.345 39 K HA 0.181 4.479 4.320 -0.037 0.000 0.255 39 K C -1.315 175.263 176.600 -0.037 0.000 0.934 39 K CA -0.677 55.596 56.287 -0.024 0.000 0.801 39 K CB 1.063 33.552 32.500 -0.020 0.000 1.137 39 K HN 0.340 nan 8.250 nan 0.000 0.424 40 D N 2.809 123.201 120.400 -0.013 0.000 2.458 40 D HA -0.012 4.606 4.640 -0.037 0.000 0.243 40 D C 0.784 177.028 176.300 -0.094 0.000 1.146 40 D CA 0.204 54.192 54.000 -0.021 0.000 0.877 40 D CB 1.254 42.076 40.800 0.036 0.000 1.176 40 D HN 0.375 nan 8.370 nan 0.000 0.461 41 V N -0.464 119.303 119.914 -0.245 0.000 3.166 41 V HA 0.611 4.709 4.120 -0.037 0.000 0.332 41 V C 0.791 176.487 176.094 -0.665 0.000 1.434 41 V CA 0.416 62.314 62.300 -0.670 0.000 1.121 41 V CB -0.036 31.519 31.823 -0.446 0.000 1.062 41 V HN 0.773 nan 8.190 nan 0.000 0.489 42 G N 1.126 109.798 108.800 -0.214 0.000 2.416 42 G HA2 0.206 4.144 3.960 -0.037 0.000 0.203 42 G HA3 0.206 4.144 3.960 -0.037 0.000 0.203 42 G C -0.145 174.744 174.900 -0.018 0.000 1.227 42 G CA 0.315 45.402 45.100 -0.022 0.000 1.041 42 G HN 1.644 nan 8.290 nan 0.000 0.546 43 T N -3.151 111.406 114.554 0.006 0.000 2.883 43 T HA 0.762 5.090 4.350 -0.037 0.000 0.296 43 T C -0.907 173.816 174.700 0.038 0.000 1.117 43 T CA -0.192 61.920 62.100 0.021 0.000 1.006 43 T CB 2.160 71.046 68.868 0.030 0.000 1.191 43 T HN 1.552 nan 8.240 nan 0.000 0.508 44 V N 1.424 121.383 119.914 0.075 0.000 2.540 44 V HA 0.461 4.559 4.120 -0.037 0.000 0.302 44 V C -0.324 175.830 176.094 0.100 0.000 1.035 44 V CA -0.828 61.550 62.300 0.129 0.000 0.873 44 V CB 1.587 33.567 31.823 0.261 0.000 0.992 44 V HN 0.970 nan 8.190 nan 0.000 0.428 45 E N 4.818 125.065 120.200 0.077 0.000 2.197 45 E HA 0.574 4.902 4.350 -0.037 0.000 0.281 45 E C -1.054 175.521 176.600 -0.042 0.000 0.995 45 E CA -0.403 56.010 56.400 0.020 0.000 0.808 45 E CB 2.078 31.789 29.700 0.019 0.000 1.093 45 E HN 0.529 nan 8.360 nan 0.000 0.394 46 I N 2.724 123.214 120.570 -0.133 0.000 2.362 46 I HA 0.260 4.408 4.170 -0.037 0.000 0.289 46 I C 0.117 176.115 176.117 -0.198 0.000 0.994 46 I CA -0.552 60.555 61.300 -0.323 0.000 1.158 46 I CB 1.539 39.267 38.000 -0.453 0.000 1.315 46 I HN 0.503 nan 8.210 nan 0.000 0.451 47 T N 1.084 115.534 114.554 -0.174 0.000 2.916 47 T HA 0.522 4.850 4.350 -0.037 0.000 0.292 47 T C -0.537 174.120 174.700 -0.071 0.000 1.064 47 T CA -1.031 61.017 62.100 -0.087 0.000 1.011 47 T CB 1.948 70.795 68.868 -0.035 0.000 1.152 47 T HN 0.454 nan 8.240 nan 0.000 0.510 48 E N 1.207 121.387 120.200 -0.033 0.000 2.174 48 E HA 0.510 4.838 4.350 -0.037 0.000 0.282 48 E C -0.071 176.537 176.600 0.012 0.000 0.992 48 E CA -0.697 55.697 56.400 -0.010 0.000 0.803 48 E CB 1.371 31.064 29.700 -0.010 0.000 1.090 48 E HN 0.761 nan 8.360 nan 0.000 0.396 49 S N 1.338 117.060 115.700 0.037 0.000 2.739 49 S HA 0.544 4.992 4.470 -0.037 0.000 0.306 49 S C 0.850 175.450 174.600 -0.000 0.000 1.115 49 S CA -0.343 57.892 58.200 0.057 0.000 0.985 49 S CB 1.641 64.923 63.200 0.136 0.000 1.133 49 S HN 0.496 nan 8.310 nan 0.000 0.541 50 A N -0.343 122.441 122.820 -0.060 0.000 2.216 50 A HA 0.176 4.474 4.320 -0.037 0.000 0.214 50 A C 0.670 177.874 177.584 -0.632 0.000 1.160 50 A CA 0.694 52.529 52.037 -0.337 0.000 0.725 50 A CB -0.881 17.848 19.000 -0.453 0.000 0.784 50 A HN 0.828 nan 8.150 nan 0.000 0.472 51 Y N -1.206 119.121 120.300 0.045 0.000 2.641 51 Y HA 0.455 4.982 4.550 -0.038 0.000 0.248 51 Y C 1.182 177.127 175.900 0.075 0.000 1.170 51 Y CA 0.165 58.297 58.100 0.054 0.000 1.201 51 Y CB 0.552 39.044 38.460 0.052 0.000 1.232 51 Y HN 0.441 nan 8.280 nan 0.000 0.537 52 G N 0.026 108.907 108.800 0.135 0.000 2.353 52 G HA2 -0.066 3.872 3.960 -0.037 0.000 0.615 52 G HA3 -0.066 3.872 3.960 -0.037 0.000 0.615 52 G C -1.409 173.571 174.900 0.134 0.000 1.280 52 G CA -1.286 43.898 45.100 0.139 0.000 1.000 52 G HN 0.001 nan 8.290 nan 0.000 0.516 53 L N 0.122 121.434 121.223 0.147 0.000 2.367 53 L HA 0.486 4.804 4.340 -0.037 0.000 0.275 53 L C 0.548 177.499 176.870 0.136 0.000 1.129 53 L CA -0.718 54.165 54.840 0.072 0.000 0.839 53 L CB 1.088 43.158 42.059 0.018 0.000 1.133 53 L HN 0.385 nan 8.230 nan 0.000 0.453 54 V N 3.741 123.666 119.914 0.018 0.000 2.427 54 V HA 0.334 4.432 4.120 -0.037 0.000 0.286 54 V C -0.405 175.673 176.094 -0.026 0.000 1.034 54 V CA -0.353 62.019 62.300 0.120 0.000 0.893 54 V CB 1.475 33.359 31.823 0.102 0.000 0.982 54 V HN 0.342 nan 8.190 nan 0.000 0.452 55 F N 2.129 122.179 119.950 0.168 0.000 2.347 55 F HA 0.450 4.948 4.527 -0.049 0.000 0.366 55 F C 0.701 176.616 175.800 0.191 0.000 1.107 55 F CA -0.490 57.636 58.000 0.210 0.000 1.058 55 F CB 1.547 40.753 39.000 0.343 0.000 1.236 55 F HN 0.313 nan 8.300 nan 0.000 0.456 56 T N 5.300 119.994 114.554 0.233 0.000 2.853 56 T HA 0.349 4.677 4.350 -0.037 0.000 0.317 56 T C -2.611 172.167 174.700 0.130 0.000 1.059 56 T CA -1.616 60.579 62.100 0.157 0.000 0.954 56 T CB 0.916 69.842 68.868 0.096 0.000 0.994 56 T HN 0.109 nan 8.240 nan 0.000 0.479 57 P HA 0.342 nan 4.420 nan 0.000 0.275 57 P C -0.394 176.924 177.300 0.030 0.000 1.228 57 P CA -0.616 62.510 63.100 0.043 0.000 0.786 57 P CB 0.683 32.358 31.700 -0.042 0.000 0.927 58 K N 2.327 122.739 120.400 0.020 0.000 3.029 58 K HA 0.362 4.660 4.320 -0.037 0.000 0.169 58 K C -0.797 175.815 176.600 0.020 0.000 1.090 58 K CA -0.162 56.140 56.287 0.026 0.000 0.883 58 K CB 0.258 32.780 32.500 0.038 0.000 1.080 58 K HN 0.368 nan 8.250 nan 0.000 0.613 59 L N 0.987 122.198 121.223 -0.021 0.000 2.322 59 L HA 0.593 4.911 4.340 -0.037 0.000 0.269 59 L C -0.192 176.655 176.870 -0.039 0.000 1.012 59 L CA -1.183 53.603 54.840 -0.091 0.000 0.815 59 L CB 1.324 43.288 42.059 -0.157 0.000 1.295 59 L HN 0.469 nan 8.230 nan 0.000 0.438 60 H N -2.559 116.466 119.070 -0.074 0.000 2.980 60 H HA 0.445 4.980 4.556 -0.036 0.000 0.367 60 H C -1.064 174.219 175.328 -0.075 0.000 1.206 60 H CA -1.073 54.930 56.048 -0.075 0.000 1.126 60 H CB 1.403 31.130 29.762 -0.058 0.000 1.838 60 H HN 0.591 nan 8.280 nan 0.000 0.552 61 D N 0.110 120.547 120.400 0.061 0.000 2.981 61 D HA -0.165 4.453 4.640 -0.037 0.000 0.223 61 D C -0.552 175.713 176.300 -0.058 0.000 1.151 61 D CA 0.835 54.852 54.000 0.028 0.000 0.827 61 D CB -0.866 40.007 40.800 0.123 0.000 1.101 61 D HN 0.470 nan 8.370 nan 0.000 0.426 62 L N -0.097 121.070 121.223 -0.092 0.000 2.358 62 L HA 0.639 4.957 4.340 -0.037 0.000 0.268 62 L C 1.032 177.872 176.870 -0.050 0.000 1.032 62 L CA -0.899 53.870 54.840 -0.119 0.000 0.805 62 L CB 1.157 43.090 42.059 -0.209 0.000 1.253 62 L HN 0.017 nan 8.230 nan 0.000 0.452 63 A N 0.322 123.124 122.820 -0.029 0.000 2.492 63 A HA 0.127 4.425 4.320 -0.037 0.000 0.254 63 A C -0.279 177.431 177.584 0.208 0.000 1.091 63 A CA -0.051 52.041 52.037 0.091 0.000 0.768 63 A CB -0.405 18.667 19.000 0.120 0.000 1.028 63 A HN 0.735 nan 8.150 nan 0.000 0.498 64 H N 1.666 120.772 119.070 0.060 0.000 2.972 64 H HA 0.429 4.963 4.556 -0.036 0.000 0.343 64 H C 0.761 176.119 175.328 0.050 0.000 1.054 64 H CA 1.407 57.465 56.048 0.017 0.000 1.412 64 H CB 0.307 30.082 29.762 0.022 0.000 1.385 64 H HN 1.480 nan 8.280 nan 0.000 0.600 65 G N 2.260 110.756 108.800 -0.507 0.000 2.347 65 G HA2 0.097 4.035 3.960 -0.037 0.000 0.341 65 G HA3 0.097 4.035 3.960 -0.037 0.000 0.341 65 G C -1.931 172.860 174.900 -0.182 0.000 1.287 65 G CA -0.567 44.271 45.100 -0.438 0.000 0.984 65 G HN 0.741 nan 8.290 nan 0.000 0.526 66 L N 1.453 122.565 121.223 -0.186 0.000 2.282 66 L HA 0.744 5.062 4.340 -0.037 0.000 0.288 66 L C -0.217 176.489 176.870 -0.274 0.000 1.033 66 L CA -0.649 54.162 54.840 -0.048 0.000 0.807 66 L CB 0.866 42.941 42.059 0.026 0.000 1.209 66 L HN 0.664 nan 8.230 nan 0.000 0.423 67 H N 3.378 122.461 119.070 0.021 0.000 2.538 67 H HA 0.405 4.938 4.556 -0.038 0.000 0.353 67 H C -0.005 175.334 175.328 0.018 0.000 1.109 67 H CA -0.491 55.562 56.048 0.009 0.000 1.192 67 H CB 1.825 31.569 29.762 -0.029 0.000 1.555 67 H HN 0.823 nan 8.280 nan 0.000 0.518 68 G N 1.785 110.666 108.800 0.136 0.000 2.321 68 G HA2 0.122 4.060 3.960 -0.037 0.000 0.237 68 G HA3 0.122 4.060 3.960 -0.037 0.000 0.237 68 G C -0.918 173.936 174.900 -0.078 0.000 1.282 68 G CA 0.218 45.315 45.100 -0.004 0.000 0.886 68 G HN 0.368 nan 8.290 nan 0.000 0.528 69 F N 3.328 122.929 119.950 -0.580 0.000 2.612 69 F HA 0.510 5.022 4.527 -0.026 0.000 0.332 69 F C -0.598 174.898 175.800 -0.506 0.000 1.167 69 F CA -1.280 56.477 58.000 -0.404 0.000 0.970 69 F CB 1.065 39.964 39.000 -0.167 0.000 1.234 69 F HN 0.656 nan 8.300 nan 0.000 0.453 70 H N 4.845 123.887 119.070 -0.047 0.000 2.961 70 H HA 0.596 5.129 4.556 -0.039 0.000 0.371 70 H C -0.853 174.395 175.328 -0.133 0.000 1.190 70 H CA -1.124 54.807 56.048 -0.195 0.000 1.138 70 H CB 2.082 31.634 29.762 -0.350 0.000 1.816 70 H HN 0.395 nan 8.280 nan 0.000 0.551 71 I N 2.814 123.379 120.570 -0.008 0.000 2.352 71 I HA 0.147 4.295 4.170 -0.037 0.000 0.290 71 I C 0.190 176.394 176.117 0.144 0.000 1.036 71 I CA -0.103 61.235 61.300 0.064 0.000 1.336 71 I CB 0.308 38.345 38.000 0.062 0.000 1.407 71 I HN 0.488 nan 8.210 nan 0.000 0.497 72 H N 4.515 123.601 119.070 0.027 0.000 2.544 72 H HA 0.157 4.692 4.556 -0.034 0.000 0.342 72 H C 0.579 175.962 175.328 0.091 0.000 1.185 72 H CA -0.562 55.536 56.048 0.083 0.000 1.264 72 H CB 2.379 32.196 29.762 0.092 0.000 1.607 72 H HN 0.637 nan 8.280 nan 0.000 0.550 73 E N 1.572 121.918 120.200 0.242 0.000 2.047 73 E HA -0.077 4.250 4.350 -0.037 0.000 0.191 73 E C -0.297 176.470 176.600 0.279 0.000 0.987 73 E CA 0.928 57.486 56.400 0.263 0.000 0.799 73 E CB 0.312 30.148 29.700 0.227 0.000 0.752 73 E HN 0.402 nan 8.360 nan 0.000 0.449 74 K N 1.375 121.879 120.400 0.174 0.000 2.118 74 K HA 0.204 4.502 4.320 -0.037 0.000 0.267 74 K C -2.354 174.270 176.600 0.039 0.000 0.991 74 K CA -1.976 54.364 56.287 0.089 0.000 0.916 74 K CB 1.378 33.918 32.500 0.068 0.000 1.041 74 K HN 0.044 nan 8.250 nan 0.000 0.455 75 P HA 0.036 nan 4.420 nan 0.000 0.225 75 P C -1.049 176.233 177.300 -0.030 0.000 1.813 75 P CA 0.057 63.128 63.100 -0.050 0.000 1.013 75 P CB 0.211 31.851 31.700 -0.100 0.000 1.961 76 S N 0.385 116.076 115.700 -0.014 0.000 2.533 76 S HA 0.362 4.810 4.470 -0.037 0.000 0.271 76 S C -0.027 174.558 174.600 -0.025 0.000 1.143 76 S CA -0.403 57.787 58.200 -0.017 0.000 0.891 76 S CB 0.731 63.927 63.200 -0.007 0.000 1.105 76 S HN 0.225 nan 8.310 nan 0.000 0.468 77 c N 3.198 121.777 118.600 -0.035 0.000 2.994 77 c HA 0.425 4.973 4.570 -0.037 0.000 0.284 77 c C 0.461 174.524 174.090 -0.045 0.000 1.404 77 c CA -0.540 55.758 56.329 -0.052 0.000 1.775 77 c CB -1.290 41.186 42.510 -0.057 0.000 2.458 77 c HN 0.710 nan 8.230 nan 0.000 0.593 78 E N 3.166 123.348 120.200 -0.030 0.000 2.392 78 E HA 0.241 4.569 4.350 -0.037 0.000 0.259 78 E C -2.202 174.384 176.600 -0.023 0.000 1.108 78 E CA -1.481 54.904 56.400 -0.024 0.000 0.916 78 E CB 0.283 29.974 29.700 -0.015 0.000 0.989 78 E HN 0.245 nan 8.360 nan 0.000 0.432 79 P HA 0.280 nan 4.420 nan 0.000 0.278 79 P C -0.695 176.601 177.300 -0.007 0.000 1.266 79 P CA -0.403 62.688 63.100 -0.015 0.000 0.807 79 P CB 1.219 32.910 31.700 -0.015 0.000 1.094 80 K N 0.150 120.549 120.400 -0.002 0.000 2.502 80 K HA 0.311 4.609 4.320 -0.037 0.000 0.257 80 K C -0.495 176.107 176.600 0.003 0.000 0.938 80 K CA -0.684 55.605 56.287 0.002 0.000 0.819 80 K CB 2.241 34.745 32.500 0.008 0.000 1.333 80 K HN 0.417 nan 8.250 nan 0.000 0.434 81 E N 2.102 122.304 120.200 0.003 0.000 2.338 81 E HA 0.110 4.438 4.350 -0.037 0.000 0.272 81 E C -0.702 175.901 176.600 0.005 0.000 1.029 81 E CA 0.166 56.568 56.400 0.003 0.000 0.872 81 E CB 1.201 30.902 29.700 0.002 0.000 1.015 81 E HN 0.227 nan 8.360 nan 0.000 0.417 82 K N 2.406 122.809 120.400 0.005 0.000 2.525 82 K HA 0.098 4.396 4.320 -0.037 0.000 0.254 82 K C -1.393 175.210 176.600 0.005 0.000 0.934 82 K CA -0.620 55.670 56.287 0.006 0.000 0.802 82 K CB 1.150 33.656 32.500 0.009 0.000 1.295 82 K HN 0.296 nan 8.250 nan 0.000 0.433 83 D N 3.107 123.509 120.400 0.004 0.000 2.704 83 D HA -0.201 4.417 4.640 -0.037 0.000 0.232 83 D C 0.717 177.018 176.300 0.003 0.000 1.183 83 D CA 2.066 56.067 54.000 0.003 0.000 0.647 83 D CB -1.308 39.494 40.800 0.003 0.000 1.013 83 D HN 1.053 nan 8.370 nan 0.000 0.415 84 G N -0.901 107.900 108.800 0.002 0.000 2.184 84 G HA2 -0.377 3.561 3.960 -0.037 0.000 0.264 84 G HA3 -0.377 3.561 3.960 -0.037 0.000 0.264 84 G C 0.272 175.173 174.900 0.002 0.000 0.975 84 G CA 0.740 45.842 45.100 0.002 0.000 0.642 84 G HN 0.526 nan 8.290 nan 0.000 0.536 85 K N -0.380 120.021 120.400 0.002 0.000 2.221 85 K HA 0.581 4.879 4.320 -0.037 0.000 0.258 85 K C -0.636 175.965 176.600 0.001 0.000 0.944 85 K CA -1.119 55.169 56.287 0.002 0.000 0.823 85 K CB 2.227 34.728 32.500 0.003 0.000 1.113 85 K HN 0.053 nan 8.250 nan 0.000 0.431 86 L N 4.172 125.395 121.223 -0.000 0.000 2.342 86 L HA 0.136 4.454 4.340 -0.037 0.000 0.285 86 L C -1.018 175.850 176.870 -0.003 0.000 1.095 86 L CA -0.030 54.808 54.840 -0.002 0.000 0.843 86 L CB 0.561 42.618 42.059 -0.004 0.000 1.201 86 L HN 0.275 nan 8.230 nan 0.000 0.445 87 V N 5.533 125.446 119.914 -0.002 0.000 2.398 87 V HA 0.581 4.679 4.120 -0.037 0.000 0.286 87 V C 0.624 176.713 176.094 -0.009 0.000 1.026 87 V CA -0.873 61.426 62.300 -0.001 0.000 0.868 87 V CB 1.257 33.083 31.823 0.006 0.000 0.982 87 V HN 0.909 nan 8.190 nan 0.000 0.443 88 A N 3.907 126.717 122.820 -0.016 0.000 2.566 88 A HA 0.472 4.770 4.320 -0.037 0.000 0.245 88 A C 1.577 179.135 177.584 -0.044 0.000 1.056 88 A CA 0.823 52.841 52.037 -0.033 0.000 0.757 88 A CB -0.581 18.395 19.000 -0.040 0.000 0.979 88 A HN 2.239 nan 8.150 nan 0.000 0.508 89 G N 1.366 110.133 108.800 -0.054 0.000 2.184 89 G HA2 -0.283 3.655 3.960 -0.037 0.000 0.264 89 G HA3 -0.283 3.655 3.960 -0.037 0.000 0.264 89 G C 0.794 175.664 174.900 -0.050 0.000 0.975 89 G CA 0.559 45.612 45.100 -0.079 0.000 0.642 89 G HN 0.802 nan 8.290 nan 0.000 0.536 90 L N 0.642 121.856 121.223 -0.015 0.000 2.191 90 L HA 0.046 4.364 4.340 -0.037 0.000 0.212 90 L C 3.008 179.892 176.870 0.025 0.000 1.103 90 L CA 1.334 56.184 54.840 0.017 0.000 0.769 90 L CB -0.712 41.360 42.059 0.021 0.000 0.908 90 L HN 0.369 nan 8.230 nan 0.000 0.438 91 G N -0.035 108.770 108.800 0.007 0.000 2.479 91 G HA2 -0.247 3.691 3.960 -0.037 0.000 0.220 91 G HA3 -0.247 3.691 3.960 -0.037 0.000 0.220 91 G C 1.662 176.578 174.900 0.027 0.000 1.115 91 G CA 0.779 45.887 45.100 0.013 0.000 0.757 91 G HN 0.489 nan 8.290 nan 0.000 0.560 92 A N -0.209 122.626 122.820 0.025 0.000 2.168 92 A HA 0.468 4.766 4.320 -0.037 0.000 0.215 92 A C 1.849 179.524 177.584 0.152 0.000 1.152 92 A CA 1.435 53.507 52.037 0.059 0.000 0.716 92 A CB -0.626 18.361 19.000 -0.022 0.000 0.794 92 A HN 1.752 nan 8.150 nan 0.000 0.465 93 G N -1.882 107.004 108.800 0.144 0.000 2.645 93 G HA2 0.168 4.106 3.960 -0.037 0.000 0.239 93 G HA3 0.168 4.106 3.960 -0.037 0.000 0.239 93 G C 0.571 175.629 174.900 0.263 0.000 1.331 93 G CA -0.194 45.000 45.100 0.157 0.000 0.890 93 G HN 1.408 nan 8.290 nan 0.000 0.572 94 G N -1.985 106.894 108.800 0.132 0.000 2.535 94 G HA2 0.570 4.508 3.960 -0.037 0.000 0.282 94 G HA3 0.570 4.508 3.960 -0.037 0.000 0.282 94 G C 0.127 174.952 174.900 -0.125 0.000 1.350 94 G CA -0.023 45.084 45.100 0.012 0.000 1.039 94 G HN 0.890 nan 8.290 nan 0.000 0.509 95 H N -1.300 117.416 119.070 -0.591 0.000 2.897 95 H HA 0.009 4.541 4.556 -0.040 0.000 0.347 95 H C -0.465 174.662 175.328 -0.335 0.000 1.068 95 H CA -0.546 55.104 56.048 -0.663 0.000 1.426 95 H CB 1.011 30.251 29.762 -0.871 0.000 1.410 95 H HN 0.466 nan 8.280 nan 0.000 0.597 96 W N 4.301 125.457 121.300 -0.241 0.000 2.381 96 W HA 0.039 4.713 4.660 0.023 0.000 0.321 96 W C -0.423 176.010 176.519 -0.142 0.000 1.407 96 W CA -0.522 56.700 57.345 -0.205 0.000 1.274 96 W CB 0.080 29.357 29.460 -0.306 0.000 1.310 96 W HN 0.559 nan 8.180 nan 0.000 0.551 97 D N 8.174 128.406 120.400 -0.280 0.000 2.968 97 D HA 0.198 4.816 4.640 -0.037 0.000 0.301 97 D C -1.478 174.663 176.300 -0.266 0.000 1.226 97 D CA -1.315 52.530 54.000 -0.259 0.000 0.746 97 D CB 0.855 41.618 40.800 -0.061 0.000 1.278 97 D HN 0.120 nan 8.370 nan 0.000 0.544 98 P HA -0.124 nan 4.420 nan 0.000 0.218 98 P C 0.789 177.995 177.300 -0.156 0.000 1.149 98 P CA 0.782 63.736 63.100 -0.244 0.000 0.817 98 P CB 0.372 31.884 31.700 -0.314 0.000 0.785 99 K N -0.521 119.761 120.400 -0.196 0.000 2.444 99 K HA 0.051 4.349 4.320 -0.037 0.000 0.193 99 K C 0.237 176.789 176.600 -0.079 0.000 1.024 99 K CA -0.034 56.181 56.287 -0.120 0.000 1.077 99 K CB -0.090 32.330 32.500 -0.132 0.000 0.833 99 K HN -0.052 nan 8.250 nan 0.000 0.517 100 Q N 0.436 120.194 119.800 -0.071 0.000 2.452 100 Q HA -0.165 4.153 4.340 -0.037 0.000 0.318 100 Q C 0.816 176.800 176.000 -0.026 0.000 1.386 100 Q CA 1.372 57.156 55.803 -0.032 0.000 0.872 100 Q CB -2.368 26.357 28.738 -0.022 0.000 1.151 100 Q HN 0.609 nan 8.270 nan 0.000 0.417 101 T N -4.421 110.115 114.554 -0.029 0.000 3.023 101 T HA -0.054 4.274 4.350 -0.037 0.000 0.266 101 T C 0.917 175.593 174.700 -0.039 0.000 1.093 101 T CA 0.862 62.931 62.100 -0.051 0.000 1.129 101 T CB 0.155 68.960 68.868 -0.104 0.000 0.899 101 T HN 0.339 nan 8.240 nan 0.000 0.491 102 Q N 0.344 120.158 119.800 0.023 0.000 2.457 102 Q HA -0.158 4.160 4.340 -0.037 0.000 0.283 102 Q C -0.282 175.703 176.000 -0.025 0.000 1.234 102 Q CA 1.227 57.059 55.803 0.047 0.000 0.877 102 Q CB -1.602 27.143 28.738 0.012 0.000 1.250 102 Q HN 0.811 nan 8.270 nan 0.000 0.481 103 K N -0.083 120.193 120.400 -0.207 0.000 2.535 103 K HA 0.360 4.658 4.320 -0.037 0.000 0.250 103 K C -1.396 174.718 176.600 -0.810 0.000 0.948 103 K CA -0.921 55.169 56.287 -0.327 0.000 0.796 103 K CB 0.945 33.314 32.500 -0.219 0.000 1.216 103 K HN 0.197 nan 8.250 nan 0.000 0.432 104 H N 1.868 120.545 119.070 -0.654 0.000 2.683 104 H HA 0.550 5.085 4.556 -0.037 0.000 0.339 104 H C 0.001 175.123 175.328 -0.343 0.000 1.081 104 H CA 1.369 57.096 56.048 -0.536 0.000 1.432 104 H CB 1.300 30.941 29.762 -0.202 0.000 1.462 104 H HN 0.832 nan 8.280 nan 0.000 0.557 105 G N 2.692 110.983 108.800 -0.849 0.000 2.677 105 G HA2 0.169 4.107 3.960 -0.037 0.000 0.283 105 G HA3 0.169 4.107 3.960 -0.037 0.000 0.283 105 G C -1.584 172.908 174.900 -0.680 0.000 1.221 105 G CA -0.817 43.907 45.100 -0.625 0.000 0.851 105 G HN 0.501 nan 8.290 nan 0.000 0.504 106 Y N 0.627 120.592 120.300 -0.559 0.000 2.301 106 Y HA 0.349 4.875 4.550 -0.041 0.000 0.328 106 Y C -1.223 174.060 175.900 -1.030 0.000 1.242 106 Y CA -1.352 56.100 58.100 -1.080 0.000 1.323 106 Y CB 1.527 39.182 38.460 -1.342 0.000 1.266 106 Y HN 0.204 nan 8.280 nan 0.000 0.527 107 P HA -0.148 nan 4.420 nan 0.000 0.222 107 P C 0.081 177.225 177.300 -0.259 0.000 1.147 107 P CA 1.494 64.297 63.100 -0.495 0.000 0.790 107 P CB -0.045 31.470 31.700 -0.309 0.000 0.780 108 W N -2.308 118.987 121.300 -0.009 0.000 3.239 108 W HA 0.513 5.151 4.660 -0.037 0.000 0.368 108 W C 0.026 176.535 176.519 -0.017 0.000 1.154 108 W CA -0.568 56.769 57.345 -0.014 0.000 1.860 108 W CB -0.872 28.566 29.460 -0.038 0.000 1.094 108 W HN -0.242 nan 8.180 nan 0.000 0.643 109 S N 1.398 117.039 115.700 -0.099 0.000 2.437 109 S HA 0.157 4.605 4.470 -0.037 0.000 0.305 109 S C 0.783 175.353 174.600 -0.050 0.000 1.109 109 S CA -0.454 57.731 58.200 -0.024 0.000 1.099 109 S CB 0.849 64.023 63.200 -0.044 0.000 1.004 109 S HN 0.124 nan 8.310 nan 0.000 0.475 110 D N 2.807 123.197 120.400 -0.017 0.000 2.363 110 D HA 0.004 4.622 4.640 -0.037 0.000 0.226 110 D C 0.224 176.486 176.300 -0.063 0.000 1.020 110 D CA 0.524 54.502 54.000 -0.038 0.000 0.892 110 D CB 0.190 40.981 40.800 -0.016 0.000 0.900 110 D HN 0.612 nan 8.370 nan 0.000 0.531 111 D N 0.247 120.606 120.400 -0.069 0.000 2.339 111 D HA 0.129 4.747 4.640 -0.037 0.000 0.217 111 D C 0.684 176.892 176.300 -0.155 0.000 1.050 111 D CA 0.119 54.065 54.000 -0.090 0.000 0.856 111 D CB 0.671 41.433 40.800 -0.063 0.000 0.922 111 D HN 0.055 nan 8.370 nan 0.000 0.518 112 A N -0.077 122.629 122.820 -0.190 0.000 2.322 112 A HA 0.449 4.747 4.320 -0.037 0.000 0.327 112 A C -0.495 176.938 177.584 -0.252 0.000 1.134 112 A CA -0.629 51.227 52.037 -0.301 0.000 0.831 112 A CB 0.415 19.223 19.000 -0.321 0.000 1.288 112 A HN 0.119 nan 8.150 nan 0.000 0.472 113 H N 0.486 119.467 119.070 -0.149 0.000 3.001 113 H HA 0.011 4.540 4.556 -0.046 0.000 0.334 113 H C 0.997 176.205 175.328 -0.199 0.000 1.034 113 H CA 0.292 56.252 56.048 -0.148 0.000 1.420 113 H CB 0.295 30.036 29.762 -0.035 0.000 1.405 113 H HN 0.697 nan 8.280 nan 0.000 0.593 114 M N 2.791 122.269 119.600 -0.203 0.000 2.267 114 M HA -0.052 4.406 4.480 -0.037 0.000 0.263 114 M C 2.165 178.397 176.300 -0.113 0.000 1.063 114 M CA 1.606 56.708 55.300 -0.330 0.000 1.090 114 M CB -0.218 31.869 32.600 -0.856 0.000 1.392 114 M HN 0.794 nan 8.290 nan 0.000 0.422 115 G N -0.996 107.818 108.800 0.023 0.000 2.848 115 G HA2 -0.056 3.882 3.960 -0.037 0.000 0.208 115 G HA3 -0.056 3.882 3.960 -0.037 0.000 0.208 115 G C -0.210 174.722 174.900 0.052 0.000 1.152 115 G CA -0.078 45.126 45.100 0.174 0.000 0.789 115 G HN 0.336 nan 8.290 nan 0.000 0.531 116 D N 0.960 121.384 120.400 0.039 0.000 2.336 116 D HA 0.358 4.976 4.640 -0.037 0.000 0.249 116 D C 0.456 176.748 176.300 -0.013 0.000 1.213 116 D CA 0.216 54.247 54.000 0.052 0.000 0.870 116 D CB 1.354 42.100 40.800 -0.090 0.000 1.076 116 D HN 0.110 nan 8.370 nan 0.000 0.483 117 L N 3.134 124.356 121.223 -0.001 0.000 2.332 117 L HA 0.507 4.825 4.340 -0.037 0.000 0.269 117 L C -2.175 174.768 176.870 0.123 0.000 1.016 117 L CA -2.344 52.440 54.840 -0.093 0.000 0.809 117 L CB 1.015 42.781 42.059 -0.487 0.000 1.280 117 L HN 0.026 nan 8.230 nan 0.000 0.447 118 P HA 0.045 nan 4.420 nan 0.000 0.267 118 P C -0.673 176.827 177.300 0.333 0.000 1.200 118 P CA -0.178 63.093 63.100 0.284 0.000 0.772 118 P CB 0.517 32.387 31.700 0.285 0.000 0.855 119 A N 3.214 126.217 122.820 0.304 0.000 2.466 119 A HA 0.240 4.538 4.320 -0.037 0.000 0.238 119 A C -0.154 177.536 177.584 0.177 0.000 1.074 119 A CA -0.138 52.029 52.037 0.218 0.000 0.774 119 A CB -0.454 18.636 19.000 0.150 0.000 1.015 119 A HN 0.657 nan 8.150 nan 0.000 0.498 120 L N 1.918 123.186 121.223 0.075 0.000 2.282 120 L HA 0.627 4.945 4.340 -0.037 0.000 0.288 120 L C -0.923 176.017 176.870 0.117 0.000 1.033 120 L CA -0.633 54.174 54.840 -0.054 0.000 0.807 120 L CB 0.843 42.611 42.059 -0.486 0.000 1.209 120 L HN 0.674 nan 8.230 nan 0.000 0.423 121 F N 5.951 125.895 119.950 -0.011 0.000 2.410 121 F HA 0.525 5.030 4.527 -0.038 0.000 0.349 121 F C -0.774 175.055 175.800 0.049 0.000 1.117 121 F CA -0.591 57.427 58.000 0.030 0.000 1.104 121 F CB 1.250 40.272 39.000 0.037 0.000 1.122 121 F HN 0.110 nan 8.300 nan 0.000 0.483 122 V N 8.020 127.601 119.914 -0.556 0.000 2.370 122 V HA 0.295 4.393 4.120 -0.037 0.000 0.283 122 V C 0.499 176.108 176.094 -0.808 0.000 1.023 122 V CA -0.795 61.200 62.300 -0.510 0.000 0.857 122 V CB 1.340 33.076 31.823 -0.145 0.000 0.985 122 V HN 0.810 nan 8.190 nan 0.000 0.443 123 M N 3.795 123.002 119.600 -0.656 0.000 2.036 123 M HA 0.231 4.689 4.480 -0.037 0.000 0.276 123 M C 1.909 178.090 176.300 -0.198 0.000 1.262 123 M CA -0.283 54.785 55.300 -0.387 0.000 1.097 123 M CB 0.103 32.571 32.600 -0.220 0.000 1.386 123 M HN 0.908 nan 8.290 nan 0.000 0.482 124 H N 0.983 119.865 119.070 -0.312 0.000 2.387 124 H HA -0.176 4.358 4.556 -0.036 0.000 0.299 124 H C 0.863 176.065 175.328 -0.210 0.000 1.099 124 H CA 2.026 57.785 56.048 -0.482 0.000 1.315 124 H CB -0.441 29.110 29.762 -0.351 0.000 1.380 124 H HN 0.775 nan 8.280 nan 0.000 0.513 125 D N -0.441 119.476 120.400 -0.806 0.000 2.349 125 D HA 0.096 4.714 4.640 -0.037 0.000 0.224 125 D C 1.580 177.753 176.300 -0.211 0.000 1.029 125 D CA 0.747 54.448 54.000 -0.499 0.000 0.879 125 D CB -0.368 40.090 40.800 -0.570 0.000 0.906 125 D HN 0.677 nan 8.370 nan 0.000 0.528 126 G N -0.021 108.678 108.800 -0.169 0.000 2.175 126 G HA2 -0.257 3.681 3.960 -0.037 0.000 0.244 126 G HA3 -0.257 3.681 3.960 -0.037 0.000 0.244 126 G C 0.307 175.146 174.900 -0.101 0.000 0.982 126 G CA 0.337 45.383 45.100 -0.090 0.000 0.641 126 G HN 0.842 nan 8.290 nan 0.000 0.527 127 S N -0.443 115.179 115.700 -0.131 0.000 2.616 127 S HA 0.856 5.304 4.470 -0.037 0.000 0.277 127 S C 0.032 174.548 174.600 -0.140 0.000 1.234 127 S CA 0.406 58.547 58.200 -0.100 0.000 1.028 127 S CB 2.347 65.500 63.200 -0.079 0.000 0.988 127 S HN 1.924 nan 8.310 nan 0.000 0.522 128 A N 1.671 124.426 122.820 -0.108 0.000 2.353 128 A HA 0.694 4.991 4.320 -0.037 0.000 0.299 128 A C 0.441 177.997 177.584 -0.046 0.000 1.089 128 A CA -0.381 51.590 52.037 -0.110 0.000 0.736 128 A CB 1.002 19.912 19.000 -0.151 0.000 1.195 128 A HN 1.333 nan 8.150 nan 0.000 0.447 129 T N -1.866 112.687 114.554 -0.002 0.000 3.262 129 T HA 0.214 4.542 4.350 -0.037 0.000 0.300 129 T C 0.168 174.909 174.700 0.068 0.000 0.959 129 T CA 0.188 62.307 62.100 0.031 0.000 0.936 129 T CB -0.112 68.775 68.868 0.031 0.000 1.169 129 T HN 0.415 nan 8.240 nan 0.000 0.532 130 T N 5.911 120.520 114.554 0.092 0.000 2.728 130 T HA 0.469 4.797 4.350 -0.037 0.000 0.296 130 T C -2.609 172.167 174.700 0.128 0.000 0.940 130 T CA -1.110 61.067 62.100 0.129 0.000 1.013 130 T CB 1.326 70.310 68.868 0.194 0.000 0.912 130 T HN 0.225 nan 8.240 nan 0.000 0.484 131 P HA 0.359 nan 4.420 nan 0.000 0.274 131 P C -0.765 176.657 177.300 0.203 0.000 1.231 131 P CA -0.429 62.773 63.100 0.171 0.000 0.790 131 P CB 0.906 32.692 31.700 0.144 0.000 0.951 132 V N 0.240 120.324 119.914 0.284 0.000 2.925 132 V HA 0.628 4.726 4.120 -0.037 0.000 0.311 132 V C -0.942 175.365 176.094 0.354 0.000 1.104 132 V CA -1.252 61.227 62.300 0.298 0.000 0.954 132 V CB 1.861 33.873 31.823 0.316 0.000 1.022 132 V HN 0.385 nan 8.190 nan 0.000 0.427 133 L N 3.480 124.882 121.223 0.299 0.000 2.309 133 L HA 0.932 5.250 4.340 -0.037 0.000 0.282 133 L C 0.331 177.383 176.870 0.302 0.000 1.036 133 L CA -0.181 54.842 54.840 0.304 0.000 0.806 133 L CB 1.487 43.688 42.059 0.236 0.000 1.220 133 L HN 1.144 nan 8.230 nan 0.000 0.429 134 A N 6.850 129.871 122.820 0.336 0.000 2.511 134 A HA 0.577 4.875 4.320 -0.037 0.000 0.340 134 A C -1.962 175.765 177.584 0.237 0.000 1.396 134 A CA -1.153 51.042 52.037 0.263 0.000 0.887 134 A CB -0.021 19.170 19.000 0.319 0.000 1.145 134 A HN 0.699 nan 8.150 nan 0.000 0.497 135 P HA -0.122 nan 4.420 nan 0.000 0.226 135 P C 0.953 178.346 177.300 0.156 0.000 1.153 135 P CA 0.846 64.067 63.100 0.203 0.000 0.777 135 P CB 0.246 32.078 31.700 0.221 0.000 0.794 136 R N -0.787 119.793 120.500 0.132 0.000 2.299 136 R HA 0.208 4.526 4.340 -0.037 0.000 0.197 136 R C 0.780 177.139 176.300 0.098 0.000 0.971 136 R CA 0.123 56.276 56.100 0.087 0.000 1.030 136 R CB -0.147 30.177 30.300 0.039 0.000 0.932 136 R HN 0.261 nan 8.270 nan 0.000 0.477 137 L N 1.082 122.394 121.223 0.149 0.000 2.295 137 L HA 0.297 4.615 4.340 -0.037 0.000 0.285 137 L C 0.747 177.703 176.870 0.142 0.000 1.035 137 L CA -0.482 54.466 54.840 0.180 0.000 0.806 137 L CB 1.509 43.733 42.059 0.275 0.000 1.214 137 L HN -0.151 nan 8.230 nan 0.000 0.426 138 K N 1.201 121.669 120.400 0.112 0.000 2.435 138 K HA 0.284 4.582 4.320 -0.037 0.000 0.199 138 K C -0.111 176.521 176.600 0.054 0.000 1.153 138 K CA 0.230 56.561 56.287 0.073 0.000 0.974 138 K CB 0.933 33.465 32.500 0.053 0.000 0.997 138 K HN 0.368 nan 8.250 nan 0.000 0.547 139 K N 1.086 121.526 120.400 0.066 0.000 2.464 139 K HA 0.356 4.654 4.320 -0.037 0.000 0.253 139 K C 1.121 177.745 176.600 0.039 0.000 0.933 139 K CA -0.399 55.914 56.287 0.043 0.000 0.801 139 K CB 2.162 34.689 32.500 0.045 0.000 1.271 139 K HN -0.171 nan 8.250 nan 0.000 0.430 140 L N 1.176 122.404 121.223 0.008 0.000 2.081 140 L HA -0.265 4.053 4.340 -0.037 0.000 0.212 140 L C 2.210 179.084 176.870 0.006 0.000 1.080 140 L CA 1.858 56.692 54.840 -0.010 0.000 0.754 140 L CB -0.529 41.513 42.059 -0.027 0.000 0.893 140 L HN 0.811 nan 8.230 nan 0.000 0.433 141 A N 0.878 123.709 122.820 0.018 0.000 1.940 141 A HA -0.255 4.043 4.320 -0.037 0.000 0.219 141 A C 2.230 179.841 177.584 0.044 0.000 1.176 141 A CA 1.980 54.030 52.037 0.022 0.000 0.631 141 A CB -0.552 18.464 19.000 0.028 0.000 0.814 141 A HN 0.684 nan 8.150 nan 0.000 0.446 142 E N 0.311 120.562 120.200 0.086 0.000 2.274 142 E HA -0.079 4.248 4.350 -0.037 0.000 0.194 142 E C 1.454 178.133 176.600 0.130 0.000 0.996 142 E CA 1.420 57.918 56.400 0.163 0.000 0.840 142 E CB -0.460 29.380 29.700 0.233 0.000 0.772 142 E HN 0.596 nan 8.360 nan 0.000 0.491 143 V N -1.002 118.938 119.914 0.043 0.000 3.541 143 V HA 0.161 4.259 4.120 -0.037 0.000 0.267 143 V C 0.680 176.733 176.094 -0.067 0.000 1.213 143 V CA -0.176 62.073 62.300 -0.085 0.000 1.149 143 V CB -0.671 31.157 31.823 0.008 0.000 0.822 143 V HN -0.029 nan 8.190 nan 0.000 0.462 144 K N 1.357 121.714 120.400 -0.072 0.000 2.258 144 K HA 0.518 4.816 4.320 -0.037 0.000 0.264 144 K C 1.130 177.545 176.600 -0.307 0.000 1.007 144 K CA 0.525 56.734 56.287 -0.130 0.000 0.941 144 K CB 0.568 33.015 32.500 -0.088 0.000 0.966 144 K HN 0.531 nan 8.250 nan 0.000 0.480 145 G N 1.764 110.370 108.800 -0.323 0.000 2.160 145 G HA2 -0.201 3.737 3.960 -0.037 0.000 0.244 145 G HA3 -0.201 3.737 3.960 -0.037 0.000 0.244 145 G C -0.280 174.166 174.900 -0.756 0.000 1.022 145 G CA -0.107 44.716 45.100 -0.462 0.000 0.741 145 G HN 0.678 nan 8.290 nan 0.000 0.508 146 H N -0.650 118.288 119.070 -0.219 0.000 2.931 146 H HA 0.761 5.296 4.556 -0.036 0.000 0.331 146 H C 0.193 175.440 175.328 -0.135 0.000 1.273 146 H CA 0.053 55.955 56.048 -0.243 0.000 1.171 146 H CB 1.611 31.074 29.762 -0.498 0.000 1.898 146 H HN 0.511 nan 8.280 nan 0.000 0.562 147 S N 0.706 116.447 115.700 0.069 0.000 2.568 147 S HA 0.520 4.968 4.470 -0.037 0.000 0.302 147 S C -0.760 173.866 174.600 0.043 0.000 1.082 147 S CA -0.854 57.367 58.200 0.034 0.000 1.009 147 S CB 2.046 65.257 63.200 0.018 0.000 1.069 147 S HN 0.326 nan 8.310 nan 0.000 0.500 148 L N 2.280 123.516 121.223 0.023 0.000 2.298 148 L HA 0.755 5.072 4.340 -0.037 0.000 0.284 148 L C -0.903 175.976 176.870 0.015 0.000 1.013 148 L CA -0.657 54.198 54.840 0.025 0.000 0.824 148 L CB 1.367 43.482 42.059 0.094 0.000 1.221 148 L HN 0.930 nan 8.230 nan 0.000 0.418 149 M N 5.784 125.386 119.600 0.004 0.000 2.383 149 M HA 0.613 5.071 4.480 -0.037 0.000 0.325 149 M C -1.393 174.934 176.300 0.045 0.000 1.092 149 M CA -0.212 55.033 55.300 -0.092 0.000 0.961 149 M CB 1.639 34.053 32.600 -0.310 0.000 1.672 149 M HN 0.434 nan 8.290 nan 0.000 0.438 150 I N 4.560 125.096 120.570 -0.058 0.000 2.389 150 I HA 0.366 4.514 4.170 -0.037 0.000 0.288 150 I C -0.274 175.751 176.117 -0.154 0.000 0.999 150 I CA -0.755 60.525 61.300 -0.033 0.000 1.129 150 I CB 1.174 39.099 38.000 -0.124 0.000 1.288 150 I HN 0.578 nan 8.210 nan 0.000 0.444 151 H N 3.596 122.680 119.070 0.022 0.000 2.508 151 H HA 0.349 4.882 4.556 -0.039 0.000 0.344 151 H C 0.755 176.181 175.328 0.164 0.000 1.192 151 H CA -0.395 55.699 56.048 0.076 0.000 1.290 151 H CB 2.032 31.868 29.762 0.123 0.000 1.571 151 H HN 0.750 nan 8.280 nan 0.000 0.555 152 A N 2.372 125.344 122.820 0.253 0.000 1.898 152 A HA 0.014 4.312 4.320 -0.037 0.000 0.216 152 A C 1.481 179.210 177.584 0.241 0.000 1.181 152 A CA 1.327 53.512 52.037 0.246 0.000 0.620 152 A CB -0.631 18.447 19.000 0.131 0.000 0.819 152 A HN 0.695 nan 8.150 nan 0.000 0.442 153 G N -1.945 106.958 108.800 0.172 0.000 2.532 153 G HA2 0.478 4.416 3.960 -0.037 0.000 0.291 153 G HA3 0.478 4.416 3.960 -0.037 0.000 0.291 153 G C 0.535 175.450 174.900 0.025 0.000 1.349 153 G CA -0.051 45.082 45.100 0.054 0.000 1.038 153 G HN 0.588 nan 8.290 nan 0.000 0.518 154 G N -1.743 107.038 108.800 -0.033 0.000 2.714 154 G HA2 0.458 4.396 3.960 -0.037 0.000 0.197 154 G HA3 0.458 4.396 3.960 -0.037 0.000 0.197 154 G C -1.170 173.707 174.900 -0.037 0.000 1.449 154 G CA -0.015 45.059 45.100 -0.044 0.000 1.065 154 G HN 0.573 nan 8.290 nan 0.000 0.575 155 D N -0.826 119.529 120.400 -0.075 0.000 2.591 155 D HA 0.086 4.704 4.640 -0.037 0.000 0.222 155 D C 0.062 176.208 176.300 -0.258 0.000 1.360 155 D CA -0.623 53.281 54.000 -0.160 0.000 0.967 155 D CB 0.716 41.403 40.800 -0.189 0.000 1.456 155 D HN 0.257 nan 8.370 nan 0.000 0.588 156 N N 2.797 121.399 118.700 -0.164 0.000 2.314 156 N HA -0.067 4.651 4.740 -0.037 0.000 0.200 156 N C -0.070 175.358 175.510 -0.136 0.000 1.135 156 N CA 0.103 53.099 53.050 -0.091 0.000 0.835 156 N CB -0.387 38.089 38.487 -0.018 0.000 0.989 156 N HN 0.473 nan 8.380 nan 0.000 0.478 157 H N -1.238 117.764 119.070 -0.114 0.000 2.713 157 H HA -0.161 4.372 4.556 -0.038 0.000 0.311 157 H C -0.694 174.361 175.328 -0.456 0.000 1.175 157 H CA 1.128 56.901 56.048 -0.458 0.000 1.143 157 H CB -1.873 27.269 29.762 -1.034 0.000 1.434 157 H HN 0.489 nan 8.280 nan 0.000 0.418 158 S N -0.963 114.721 115.700 -0.026 0.000 2.570 158 S HA 0.243 4.691 4.470 -0.037 0.000 0.270 158 S C 0.406 175.041 174.600 0.058 0.000 1.149 158 S CA -0.698 57.497 58.200 -0.009 0.000 0.837 158 S CB 1.627 64.834 63.200 0.012 0.000 1.124 158 S HN 0.182 nan 8.310 nan 0.000 0.465 159 D N 1.015 121.434 120.400 0.032 0.000 2.340 159 D HA 0.059 4.677 4.640 -0.037 0.000 0.220 159 D C 0.009 176.327 176.300 0.029 0.000 1.039 159 D CA 0.597 54.597 54.000 0.000 0.000 0.866 159 D CB -0.004 40.789 40.800 -0.011 0.000 0.913 159 D HN 0.602 nan 8.370 nan 0.000 0.523 160 H N 0.805 119.857 119.070 -0.030 0.000 2.466 160 H HA 0.216 4.750 4.556 -0.038 0.000 0.338 160 H C -1.858 173.459 175.328 -0.019 0.000 1.091 160 H CA -1.534 54.500 56.048 -0.023 0.000 1.207 160 H CB 2.144 31.898 29.762 -0.013 0.000 1.466 160 H HN -0.259 nan 8.280 nan 0.000 0.493 161 P HA 0.195 nan 4.420 nan 0.000 0.252 161 P C -0.484 176.666 177.300 -0.249 0.000 1.218 161 P CA 0.138 62.834 63.100 -0.673 0.000 0.807 161 P CB 0.662 31.941 31.700 -0.701 0.000 1.072 162 A N 1.832 124.544 122.820 -0.180 0.000 2.305 162 A HA 0.637 4.935 4.320 -0.037 0.000 0.322 162 A C -2.570 174.942 177.584 -0.119 0.000 1.187 162 A CA -2.160 49.802 52.037 -0.124 0.000 0.825 162 A CB 0.217 19.151 19.000 -0.111 0.000 1.164 162 A HN -0.081 nan 8.150 nan 0.000 0.498 163 P HA 0.167 nan 4.420 nan 0.000 0.265 163 P C 0.045 177.202 177.300 -0.238 0.000 1.193 163 P CA 0.525 63.540 63.100 -0.142 0.000 0.765 163 P CB 0.237 31.865 31.700 -0.120 0.000 0.823 164 L N 1.594 122.610 121.223 -0.346 0.000 3.730 164 L HA -0.267 4.051 4.340 -0.037 0.000 0.410 164 L C 1.238 177.660 176.870 -0.746 0.000 1.234 164 L CA 0.563 54.962 54.840 -0.734 0.000 0.911 164 L CB -2.617 39.033 42.059 -0.680 0.000 1.942 164 L HN 0.813 nan 8.230 nan 0.000 0.860 165 G N -1.405 107.157 108.800 -0.398 0.000 2.189 165 G HA2 -0.014 3.924 3.960 -0.037 0.000 0.267 165 G HA3 -0.014 3.924 3.960 -0.037 0.000 0.267 165 G C 1.171 175.981 174.900 -0.150 0.000 0.975 165 G CA 0.675 45.666 45.100 -0.182 0.000 0.644 165 G HN 2.031 nan 8.290 nan 0.000 0.537 166 G N -1.285 107.415 108.800 -0.167 0.000 2.147 166 G HA2 0.109 4.047 3.960 -0.037 0.000 0.244 166 G HA3 0.109 4.047 3.960 -0.037 0.000 0.244 166 G C 1.903 176.754 174.900 -0.082 0.000 1.005 166 G CA 1.051 46.086 45.100 -0.109 0.000 0.713 166 G HN 1.918 nan 8.290 nan 0.000 0.515 167 G N -0.042 108.677 108.800 -0.136 0.000 2.442 167 G HA2 0.361 4.299 3.960 -0.037 0.000 0.219 167 G HA3 0.361 4.299 3.960 -0.037 0.000 0.219 167 G C 2.018 176.961 174.900 0.071 0.000 1.141 167 G CA 1.794 46.829 45.100 -0.108 0.000 0.763 167 G HN 2.223 nan 8.290 nan 0.000 0.554 168 G N 0.219 109.048 108.800 0.048 0.000 2.566 168 G HA2 -0.211 3.727 3.960 -0.037 0.000 0.280 168 G HA3 -0.211 3.727 3.960 -0.037 0.000 0.280 168 G C -2.083 172.963 174.900 0.243 0.000 1.225 168 G CA 0.025 45.191 45.100 0.111 0.000 0.966 168 G HN 0.568 nan 8.290 nan 0.000 0.560 169 P HA 0.306 nan 4.420 nan 0.000 0.268 169 P C -0.028 177.332 177.300 0.099 0.000 1.208 169 P CA 0.251 63.421 63.100 0.117 0.000 0.777 169 P CB 0.257 31.993 31.700 0.061 0.000 0.875 170 R N 2.378 122.858 120.500 -0.034 0.000 2.210 170 R HA 0.277 4.595 4.340 -0.037 0.000 0.338 170 R C 1.169 177.373 176.300 -0.160 0.000 1.062 170 R CA -0.142 55.817 56.100 -0.236 0.000 0.902 170 R CB 0.308 30.468 30.300 -0.233 0.000 1.050 170 R HN 0.600 nan 8.270 nan 0.000 0.461 171 M N 1.785 121.282 119.600 -0.172 0.000 2.429 171 M HA 0.218 4.676 4.480 -0.037 0.000 0.265 171 M C -0.112 176.100 176.300 -0.147 0.000 1.120 171 M CA 1.151 56.374 55.300 -0.127 0.000 1.173 171 M CB 0.705 33.230 32.600 -0.124 0.000 1.343 171 M HN 0.597 nan 8.290 nan 0.000 0.464 172 A N -0.749 121.965 122.820 -0.176 0.000 2.572 172 A HA 0.656 4.954 4.320 -0.037 0.000 0.295 172 A C -1.569 175.931 177.584 -0.140 0.000 1.072 172 A CA -0.681 51.265 52.037 -0.152 0.000 0.691 172 A CB 1.571 20.472 19.000 -0.165 0.000 1.291 172 A HN 0.496 nan 8.150 nan 0.000 0.404 173 c N 0.084 118.621 118.600 -0.104 0.000 3.241 173 c HA 0.884 5.432 4.570 -0.037 0.000 0.348 173 c C -0.123 173.937 174.090 -0.050 0.000 1.180 173 c CA 0.614 56.891 56.329 -0.086 0.000 1.273 173 c CB 1.047 43.484 42.510 -0.121 0.000 1.620 173 c HN 2.045 nan 8.230 nan 0.000 0.510 174 G N 2.447 111.234 108.800 -0.023 0.000 2.696 174 G HA2 0.626 4.564 3.960 -0.037 0.000 0.295 174 G HA3 0.626 4.564 3.960 -0.037 0.000 0.295 174 G C -1.605 173.292 174.900 -0.005 0.000 1.398 174 G CA -0.359 44.734 45.100 -0.010 0.000 0.920 174 G HN 0.965 nan 8.290 nan 0.000 0.492 175 V N 1.720 121.626 119.914 -0.013 0.000 2.498 175 V HA 0.318 4.416 4.120 -0.037 0.000 0.279 175 V C 0.333 176.417 176.094 -0.016 0.000 1.048 175 V CA -0.377 61.911 62.300 -0.019 0.000 0.967 175 V CB 1.254 33.058 31.823 -0.031 0.000 0.988 175 V HN 0.540 nan 8.190 nan 0.000 0.473 176 I N 5.496 126.053 120.570 -0.022 0.000 2.337 176 I HA 0.390 4.538 4.170 -0.037 0.000 0.291 176 I C 0.271 176.354 176.117 -0.057 0.000 1.046 176 I CA 0.153 61.438 61.300 -0.024 0.000 1.324 176 I CB 0.432 38.424 38.000 -0.012 0.000 1.409 176 I HN 0.623 nan 8.210 nan 0.000 0.494 177 K N 0.000 120.373 120.400 -0.045 0.000 2.780 177 K HA 0.000 4.298 4.320 -0.037 0.000 0.191 177 K CA 0.000 56.256 56.287 -0.051 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