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_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 0.000 176.586 176.600 -0.024 0.000 1.382 23 E CA 0.000 56.390 56.400 -0.017 0.000 0.976 23 E CB 0.000 29.689 29.700 -0.018 0.000 0.812 24 K N 2.582 122.966 120.400 -0.027 0.000 2.536 24 K HA 0.627 5.038 4.320 0.152 0.000 0.269 24 K C -1.274 175.303 176.600 -0.039 0.000 0.965 24 K CA -0.860 55.404 56.287 -0.037 0.000 0.860 24 K CB 1.466 33.949 32.500 -0.028 0.000 1.423 24 K HN 0.341 nan 8.250 nan 0.000 0.438 25 I N 2.139 122.677 120.570 -0.053 0.000 2.378 25 I HA 0.249 4.510 4.170 0.152 0.000 0.291 25 I C -0.840 175.259 176.117 -0.031 0.000 0.992 25 I CA -1.354 59.919 61.300 -0.044 0.000 1.154 25 I CB 2.094 40.061 38.000 -0.056 0.000 1.315 25 I HN 0.332 nan 8.210 nan 0.000 0.448 26 V N 7.443 127.348 119.914 -0.014 0.000 2.318 26 V HA 0.222 4.434 4.120 0.152 0.000 0.271 26 V C 0.131 176.230 176.094 0.008 0.000 1.030 26 V CA -0.641 61.660 62.300 0.001 0.000 0.844 26 V CB 1.303 33.128 31.823 0.003 0.000 1.015 26 V HN 0.387 nan 8.190 nan 0.000 0.460 27 V N 8.655 128.584 119.914 0.025 0.000 2.385 27 V HA 0.303 4.514 4.120 0.152 0.000 0.269 27 V C -1.966 174.146 176.094 0.030 0.000 1.043 27 V CA -1.729 60.591 62.300 0.033 0.000 0.906 27 V CB 1.399 33.264 31.823 0.070 0.000 0.995 27 V HN 0.708 nan 8.190 nan 0.000 0.467 28 P HA 0.283 nan 4.420 nan 0.000 0.281 28 P C -0.793 176.505 177.300 -0.003 0.000 1.252 28 P CA -0.086 63.017 63.100 0.005 0.000 0.778 28 P CB 1.428 33.127 31.700 -0.001 0.000 0.895 29 V N 4.675 124.579 119.914 -0.016 0.000 2.495 29 V HA 0.348 4.560 4.120 0.152 0.000 0.298 29 V C 0.221 176.276 176.094 -0.066 0.000 1.031 29 V CA -0.508 61.770 62.300 -0.037 0.000 0.871 29 V CB 1.638 33.438 31.823 -0.038 0.000 0.988 29 V HN 0.484 nan 8.190 nan 0.000 0.432 30 Q N 2.422 122.181 119.800 -0.069 0.000 2.337 30 Q HA 0.439 4.870 4.340 0.152 0.000 0.266 30 Q C -0.681 175.262 176.000 -0.095 0.000 1.023 30 Q CA -0.614 55.142 55.803 -0.078 0.000 0.829 30 Q CB 2.853 31.557 28.738 -0.057 0.000 1.306 30 Q HN 0.736 nan 8.270 nan 0.000 0.449 31 Q N 2.641 122.378 119.800 -0.105 0.000 2.313 31 Q HA 0.184 4.615 4.340 0.152 0.000 0.266 31 Q C -1.143 174.811 176.000 -0.077 0.000 0.989 31 Q CA 0.007 55.749 55.803 -0.102 0.000 0.890 31 Q CB 0.512 29.189 28.738 -0.102 0.000 1.200 31 Q HN 0.525 nan 8.270 nan 0.000 0.396 32 L N 3.975 125.152 121.223 -0.077 0.000 2.276 32 L HA 0.362 4.794 4.340 0.152 0.000 0.286 32 L C -0.343 176.498 176.870 -0.047 0.000 1.061 32 L CA -0.342 54.461 54.840 -0.063 0.000 0.807 32 L CB 1.090 43.105 42.059 -0.072 0.000 1.177 32 L HN 0.639 nan 8.230 nan 0.000 0.429 33 D N 4.719 125.097 120.400 -0.037 0.000 2.328 33 D HA 0.248 4.980 4.640 0.152 0.000 0.243 33 D C -2.113 174.174 176.300 -0.022 0.000 1.324 33 D CA -1.484 52.500 54.000 -0.027 0.000 0.966 33 D CB 2.059 42.845 40.800 -0.024 0.000 1.324 33 D HN 0.100 nan 8.370 nan 0.000 0.549 34 P HA -0.072 nan 4.420 nan 0.000 0.225 34 P C 1.115 178.407 177.300 -0.013 0.000 1.148 34 P CA 0.925 64.015 63.100 -0.017 0.000 0.779 34 P CB 0.568 32.259 31.700 -0.015 0.000 0.780 35 Q N -1.354 118.439 119.800 -0.011 0.000 2.287 35 Q HA 0.115 4.546 4.340 0.152 0.000 0.201 35 Q C 1.347 177.342 176.000 -0.009 0.000 0.946 35 Q CA 1.010 56.808 55.803 -0.009 0.000 0.868 35 Q CB -0.449 28.285 28.738 -0.007 0.000 0.967 35 Q HN 0.363 nan 8.270 nan 0.000 0.516 36 N N -0.148 118.546 118.700 -0.010 0.000 2.254 36 N HA 0.193 5.025 4.740 0.152 0.000 0.190 36 N C 0.183 175.686 175.510 -0.011 0.000 1.107 36 N CA 0.899 53.944 53.050 -0.009 0.000 0.869 36 N CB 1.667 40.149 38.487 -0.008 0.000 0.983 36 N HN 0.207 nan 8.380 nan 0.000 0.487 37 G N 1.399 110.191 108.800 -0.013 0.000 2.906 37 G HA2 -0.191 3.861 3.960 0.152 0.000 0.686 37 G HA3 -0.191 3.861 3.960 0.152 0.000 0.686 37 G C -0.919 173.969 174.900 -0.019 0.000 1.170 37 G CA -0.955 44.136 45.100 -0.015 0.000 0.775 37 G HN 0.046 nan 8.290 nan 0.000 0.630 38 N N 0.721 119.407 118.700 -0.023 0.000 2.381 38 N HA 0.373 5.204 4.740 0.152 0.000 0.241 38 N C 0.306 175.799 175.510 -0.028 0.000 1.279 38 N CA 0.329 53.361 53.050 -0.031 0.000 0.896 38 N CB 0.543 39.010 38.487 -0.034 0.000 1.118 38 N HN 0.633 nan 8.380 nan 0.000 0.438 39 K N 0.788 121.166 120.400 -0.037 0.000 2.397 39 K HA 0.270 4.681 4.320 0.152 0.000 0.253 39 K C -1.289 175.283 176.600 -0.047 0.000 0.932 39 K CA -0.803 55.465 56.287 -0.032 0.000 0.795 39 K CB 1.680 34.161 32.500 -0.031 0.000 1.159 39 K HN 0.397 nan 8.250 nan 0.000 0.424 40 D N 2.197 122.582 120.400 -0.024 0.000 2.390 40 D HA 0.034 4.765 4.640 0.152 0.000 0.249 40 D C 0.781 177.021 176.300 -0.100 0.000 1.144 40 D CA 0.088 54.069 54.000 -0.031 0.000 0.880 40 D CB 1.375 42.188 40.800 0.022 0.000 1.182 40 D HN 0.333 nan 8.370 nan 0.000 0.451 41 V N -0.586 119.190 119.914 -0.230 0.000 3.199 41 V HA 0.585 4.797 4.120 0.152 0.000 0.331 41 V C 0.760 176.526 176.094 -0.548 0.000 1.446 41 V CA 0.339 62.267 62.300 -0.619 0.000 1.120 41 V CB 0.023 31.593 31.823 -0.422 0.000 1.051 41 V HN 0.779 nan 8.190 nan 0.000 0.495 42 G N 1.158 109.866 108.800 -0.154 0.000 2.418 42 G HA2 0.214 4.266 3.960 0.152 0.000 0.206 42 G HA3 0.214 4.266 3.960 0.152 0.000 0.206 42 G C -0.158 174.740 174.900 -0.002 0.000 1.202 42 G CA 0.335 45.441 45.100 0.009 0.000 1.061 42 G HN 1.635 nan 8.290 nan 0.000 0.563 43 T N -3.196 111.369 114.554 0.018 0.000 2.883 43 T HA 0.755 5.196 4.350 0.152 0.000 0.296 43 T C -0.958 173.771 174.700 0.048 0.000 1.117 43 T CA -0.203 61.914 62.100 0.029 0.000 1.006 43 T CB 2.174 71.062 68.868 0.034 0.000 1.191 43 T HN 1.558 nan 8.240 nan 0.000 0.508 44 V N 1.268 121.231 119.914 0.082 0.000 2.487 44 V HA 0.466 4.678 4.120 0.152 0.000 0.298 44 V C -0.317 175.838 176.094 0.102 0.000 1.028 44 V CA -0.794 61.588 62.300 0.137 0.000 0.860 44 V CB 1.620 33.604 31.823 0.269 0.000 0.991 44 V HN 0.961 nan 8.190 nan 0.000 0.427 45 E N 4.574 124.820 120.200 0.076 0.000 2.197 45 E HA 0.547 4.989 4.350 0.152 0.000 0.281 45 E C -1.040 175.534 176.600 -0.043 0.000 0.995 45 E CA -0.418 55.993 56.400 0.018 0.000 0.808 45 E CB 2.017 31.728 29.700 0.017 0.000 1.093 45 E HN 0.534 nan 8.360 nan 0.000 0.394 46 I N 2.738 123.227 120.570 -0.135 0.000 2.354 46 I HA 0.272 4.533 4.170 0.152 0.000 0.292 46 I C 0.272 176.270 176.117 -0.197 0.000 0.989 46 I CA -0.454 60.653 61.300 -0.322 0.000 1.188 46 I CB 1.462 39.181 38.000 -0.469 0.000 1.342 46 I HN 0.491 nan 8.210 nan 0.000 0.457 47 T N 0.944 115.390 114.554 -0.179 0.000 2.887 47 T HA 0.508 4.950 4.350 0.152 0.000 0.292 47 T C -0.629 174.026 174.700 -0.076 0.000 1.087 47 T CA -1.046 61.000 62.100 -0.091 0.000 1.009 47 T CB 1.861 70.705 68.868 -0.040 0.000 1.203 47 T HN 0.466 nan 8.240 nan 0.000 0.518 48 E N 1.348 121.525 120.200 -0.038 0.000 2.146 48 E HA 0.495 4.937 4.350 0.152 0.000 0.282 48 E C 0.054 176.656 176.600 0.004 0.000 0.989 48 E CA -0.661 55.729 56.400 -0.016 0.000 0.799 48 E CB 1.271 30.961 29.700 -0.017 0.000 1.088 48 E HN 0.747 nan 8.360 nan 0.000 0.397 49 S N 1.682 117.399 115.700 0.029 0.000 2.730 49 S HA 0.475 5.036 4.470 0.152 0.000 0.284 49 S C 1.010 175.594 174.600 -0.026 0.000 1.153 49 S CA -0.315 57.913 58.200 0.046 0.000 0.995 49 S CB 1.593 64.873 63.200 0.134 0.000 1.058 49 S HN 0.511 nan 8.310 nan 0.000 0.552 50 A N -0.370 122.388 122.820 -0.104 0.000 2.248 50 A HA 0.185 4.596 4.320 0.152 0.000 0.210 50 A C 0.566 177.698 177.584 -0.753 0.000 1.174 50 A CA 0.597 52.383 52.037 -0.420 0.000 0.750 50 A CB -0.885 17.786 19.000 -0.548 0.000 0.780 50 A HN 0.838 nan 8.150 nan 0.000 0.478 51 Y N -1.463 118.863 120.300 0.044 0.000 2.675 51 Y HA 0.461 5.104 4.550 0.155 0.000 0.248 51 Y C 1.071 177.015 175.900 0.072 0.000 1.161 51 Y CA 0.090 58.221 58.100 0.052 0.000 1.203 51 Y CB 0.632 39.121 38.460 0.048 0.000 1.262 51 Y HN 0.422 nan 8.280 nan 0.000 0.544 52 G N 0.044 108.924 108.800 0.132 0.000 2.353 52 G HA2 -0.005 4.047 3.960 0.152 0.000 0.424 52 G HA3 -0.005 4.047 3.960 0.152 0.000 0.424 52 G C -1.488 173.490 174.900 0.130 0.000 1.320 52 G CA -1.313 43.870 45.100 0.139 0.000 0.995 52 G HN 0.006 nan 8.290 nan 0.000 0.580 53 L N -0.023 121.286 121.223 0.143 0.000 2.380 53 L HA 0.516 4.947 4.340 0.152 0.000 0.273 53 L C 0.453 177.405 176.870 0.137 0.000 1.138 53 L CA -0.748 54.133 54.840 0.069 0.000 0.832 53 L CB 1.150 43.220 42.059 0.019 0.000 1.124 53 L HN 0.375 nan 8.230 nan 0.000 0.454 54 V N 3.361 123.284 119.914 0.014 0.000 2.459 54 V HA 0.350 4.562 4.120 0.152 0.000 0.295 54 V C -0.475 175.602 176.094 -0.029 0.000 1.029 54 V CA -0.399 61.972 62.300 0.118 0.000 0.874 54 V CB 1.522 33.407 31.823 0.103 0.000 0.985 54 V HN 0.342 nan 8.190 nan 0.000 0.438 55 F N 2.143 122.191 119.950 0.164 0.000 2.361 55 F HA 0.469 5.085 4.527 0.149 0.000 0.364 55 F C 0.730 176.647 175.800 0.195 0.000 1.117 55 F CA -0.439 57.686 58.000 0.207 0.000 1.071 55 F CB 1.628 40.823 39.000 0.324 0.000 1.188 55 F HN 0.325 nan 8.300 nan 0.000 0.464 56 T N 5.491 120.188 114.554 0.237 0.000 2.874 56 T HA 0.344 4.785 4.350 0.152 0.000 0.321 56 T C -2.642 172.141 174.700 0.138 0.000 1.075 56 T CA -1.661 60.537 62.100 0.164 0.000 0.966 56 T CB 0.904 69.832 68.868 0.100 0.000 1.001 56 T HN 0.107 nan 8.240 nan 0.000 0.476 57 P HA 0.459 nan 4.420 nan 0.000 0.278 57 P C -0.606 176.719 177.300 0.041 0.000 1.238 57 P CA -0.807 62.328 63.100 0.057 0.000 0.794 57 P CB 0.687 32.371 31.700 -0.026 0.000 0.955 58 K N 2.000 122.419 120.400 0.032 0.000 2.920 58 K HA 0.414 4.826 4.320 0.152 0.000 0.175 58 K C -0.843 175.778 176.600 0.035 0.000 1.099 58 K CA 0.115 56.423 56.287 0.036 0.000 0.939 58 K CB 0.115 32.642 32.500 0.045 0.000 1.148 58 K HN 0.327 nan 8.250 nan 0.000 0.613 59 L N 1.222 122.444 121.223 -0.002 0.000 2.333 59 L HA 0.645 5.076 4.340 0.152 0.000 0.269 59 L C -0.243 176.616 176.870 -0.018 0.000 1.010 59 L CA -1.234 53.567 54.840 -0.064 0.000 0.818 59 L CB 1.555 43.533 42.059 -0.135 0.000 1.306 59 L HN 0.535 nan 8.230 nan 0.000 0.430 60 H N -2.352 116.678 119.070 -0.066 0.000 2.946 60 H HA 0.443 5.091 4.556 0.152 0.000 0.365 60 H C -1.032 174.254 175.328 -0.069 0.000 1.197 60 H CA -1.064 54.943 56.048 -0.068 0.000 1.131 60 H CB 1.363 31.093 29.762 -0.053 0.000 1.849 60 H HN 0.596 nan 8.280 nan 0.000 0.555 61 D N 0.165 120.589 120.400 0.040 0.000 2.772 61 D HA -0.170 4.562 4.640 0.152 0.000 0.233 61 D C -0.571 175.683 176.300 -0.077 0.000 1.143 61 D CA 0.857 54.860 54.000 0.005 0.000 0.700 61 D CB -0.816 40.039 40.800 0.091 0.000 1.076 61 D HN 0.443 nan 8.370 nan 0.000 0.430 62 L N -0.284 120.877 121.223 -0.103 0.000 2.331 62 L HA 0.654 5.085 4.340 0.152 0.000 0.268 62 L C 0.989 177.823 176.870 -0.060 0.000 1.015 62 L CA -0.953 53.811 54.840 -0.126 0.000 0.807 62 L CB 1.131 43.060 42.059 -0.216 0.000 1.293 62 L HN 0.021 nan 8.230 nan 0.000 0.451 63 A N 0.060 122.856 122.820 -0.039 0.000 2.488 63 A HA 0.145 4.557 4.320 0.152 0.000 0.249 63 A C -0.358 177.338 177.584 0.188 0.000 1.083 63 A CA -0.042 52.041 52.037 0.077 0.000 0.768 63 A CB -0.396 18.671 19.000 0.112 0.000 1.017 63 A HN 0.731 nan 8.150 nan 0.000 0.496 64 H N 1.537 120.638 119.070 0.051 0.000 2.928 64 H HA 0.449 5.095 4.556 0.151 0.000 0.338 64 H C 0.636 175.989 175.328 0.042 0.000 1.047 64 H CA 1.289 57.343 56.048 0.010 0.000 1.435 64 H CB 0.264 30.026 29.762 0.000 0.000 1.428 64 H HN 1.291 nan 8.280 nan 0.000 0.590 65 G N 2.669 111.232 108.800 -0.394 0.000 2.368 65 G HA2 0.204 4.256 3.960 0.152 0.000 0.302 65 G HA3 0.204 4.256 3.960 0.152 0.000 0.302 65 G C -2.091 172.653 174.900 -0.259 0.000 1.329 65 G CA -0.641 44.176 45.100 -0.472 0.000 0.935 65 G HN 0.726 nan 8.290 nan 0.000 0.590 66 L N 1.673 122.789 121.223 -0.179 0.000 2.272 66 L HA 0.685 5.117 4.340 0.152 0.000 0.289 66 L C -0.227 176.511 176.870 -0.221 0.000 1.032 66 L CA -0.712 54.137 54.840 0.015 0.000 0.810 66 L CB 0.531 42.647 42.059 0.094 0.000 1.205 66 L HN 0.635 nan 8.230 nan 0.000 0.422 67 H N 3.408 122.508 119.070 0.049 0.000 2.495 67 H HA 0.426 5.069 4.556 0.146 0.000 0.348 67 H C 0.085 175.435 175.328 0.037 0.000 1.113 67 H CA -0.466 55.598 56.048 0.026 0.000 1.195 67 H CB 1.743 31.495 29.762 -0.016 0.000 1.521 67 H HN 0.830 nan 8.280 nan 0.000 0.509 68 G N 1.490 110.380 108.800 0.151 0.000 2.414 68 G HA2 0.147 4.199 3.960 0.152 0.000 0.236 68 G HA3 0.147 4.199 3.960 0.152 0.000 0.236 68 G C -0.990 173.890 174.900 -0.033 0.000 1.293 68 G CA 0.187 45.300 45.100 0.021 0.000 0.869 68 G HN 0.383 nan 8.290 nan 0.000 0.556 69 F N 2.831 122.434 119.950 -0.579 0.000 2.831 69 F HA 0.462 5.065 4.527 0.128 0.000 0.346 69 F C -0.706 174.787 175.800 -0.512 0.000 1.224 69 F CA -1.225 56.531 58.000 -0.407 0.000 1.048 69 F CB 0.952 39.858 39.000 -0.157 0.000 1.339 69 F HN 0.661 nan 8.300 nan 0.000 0.514 70 H N 4.659 123.702 119.070 -0.045 0.000 2.961 70 H HA 0.607 5.255 4.556 0.154 0.000 0.371 70 H C -0.794 174.467 175.328 -0.111 0.000 1.190 70 H CA -1.121 54.820 56.048 -0.178 0.000 1.138 70 H CB 2.039 31.600 29.762 -0.335 0.000 1.816 70 H HN 0.372 nan 8.280 nan 0.000 0.551 71 I N 2.749 123.331 120.570 0.019 0.000 2.416 71 I HA 0.123 4.384 4.170 0.152 0.000 0.288 71 I C 0.278 176.500 176.117 0.175 0.000 1.051 71 I CA 0.006 61.362 61.300 0.094 0.000 1.375 71 I CB 0.293 38.354 38.000 0.101 0.000 1.407 71 I HN 0.482 nan 8.210 nan 0.000 0.516 72 H N 3.786 122.879 119.070 0.038 0.000 2.615 72 H HA 0.142 4.787 4.556 0.149 0.000 0.346 72 H C 0.426 175.812 175.328 0.097 0.000 1.200 72 H CA -0.640 55.459 56.048 0.085 0.000 1.264 72 H CB 2.066 31.875 29.762 0.079 0.000 1.699 72 H HN 0.548 nan 8.280 nan 0.000 0.567 73 E N 1.296 121.642 120.200 0.242 0.000 2.051 73 E HA -0.079 4.363 4.350 0.152 0.000 0.192 73 E C -0.303 176.461 176.600 0.272 0.000 0.991 73 E CA 1.318 57.873 56.400 0.259 0.000 0.799 73 E CB 0.245 30.074 29.700 0.215 0.000 0.748 73 E HN 0.368 nan 8.360 nan 0.000 0.449 74 K N 0.965 121.469 120.400 0.173 0.000 2.143 74 K HA 0.227 4.639 4.320 0.152 0.000 0.272 74 K C -2.324 174.300 176.600 0.041 0.000 1.001 74 K CA -1.905 54.436 56.287 0.091 0.000 0.915 74 K CB 1.279 33.819 32.500 0.067 0.000 1.047 74 K HN 0.013 nan 8.250 nan 0.000 0.458 75 P HA 0.037 nan 4.420 nan 0.000 0.225 75 P C -1.015 176.266 177.300 -0.032 0.000 1.813 75 P CA 0.059 63.127 63.100 -0.052 0.000 1.013 75 P CB 0.227 31.862 31.700 -0.108 0.000 1.961 76 S N 0.410 116.101 115.700 -0.015 0.000 2.537 76 S HA 0.363 4.925 4.470 0.152 0.000 0.270 76 S C -0.021 174.563 174.600 -0.026 0.000 1.142 76 S CA -0.402 57.787 58.200 -0.018 0.000 0.870 76 S CB 0.802 63.996 63.200 -0.010 0.000 1.112 76 S HN 0.223 nan 8.310 nan 0.000 0.466 77 c N 3.145 121.725 118.600 -0.035 0.000 2.881 77 c HA 0.312 4.973 4.570 0.152 0.000 0.290 77 c C 0.781 174.845 174.090 -0.043 0.000 1.362 77 c CA -0.470 55.829 56.329 -0.051 0.000 1.757 77 c CB -1.851 40.626 42.510 -0.055 0.000 2.265 77 c HN 0.863 nan 8.230 nan 0.000 0.600 78 E N 2.725 122.908 120.200 -0.029 0.000 2.392 78 E HA 0.290 4.732 4.350 0.152 0.000 0.259 78 E C -2.453 174.134 176.600 -0.022 0.000 1.108 78 E CA -1.002 55.384 56.400 -0.023 0.000 0.916 78 E CB 0.510 30.201 29.700 -0.015 0.000 0.989 78 E HN 0.150 nan 8.360 nan 0.000 0.432 79 P HA 0.154 nan 4.420 nan 0.000 0.276 79 P C -1.079 176.217 177.300 -0.007 0.000 1.261 79 P CA -0.398 62.693 63.100 -0.015 0.000 0.800 79 P CB 0.895 32.586 31.700 -0.015 0.000 1.066 80 K N 0.208 120.607 120.400 -0.002 0.000 2.527 80 K HA 0.247 4.659 4.320 0.152 0.000 0.260 80 K C -0.789 175.813 176.600 0.003 0.000 0.937 80 K CA -0.528 55.761 56.287 0.003 0.000 0.826 80 K CB 1.990 34.495 32.500 0.009 0.000 1.359 80 K HN 0.365 nan 8.250 nan 0.000 0.434 81 E N 2.449 122.651 120.200 0.003 0.000 2.338 81 E HA 0.082 4.524 4.350 0.152 0.000 0.272 81 E C -0.820 175.783 176.600 0.005 0.000 1.029 81 E CA 0.102 56.504 56.400 0.003 0.000 0.872 81 E CB 1.248 30.949 29.700 0.002 0.000 1.015 81 E HN 0.261 nan 8.360 nan 0.000 0.417 82 K N 3.084 123.487 120.400 0.005 0.000 2.565 82 K HA 0.072 4.484 4.320 0.152 0.000 0.249 82 K C -1.382 175.221 176.600 0.004 0.000 0.958 82 K CA -0.520 55.770 56.287 0.005 0.000 0.806 82 K CB 0.948 33.453 32.500 0.008 0.000 1.194 82 K HN 0.374 nan 8.250 nan 0.000 0.434 83 D N 3.509 123.911 120.400 0.003 0.000 2.697 83 D HA -0.163 4.568 4.640 0.152 0.000 0.238 83 D C 0.255 176.557 176.300 0.002 0.000 1.152 83 D CA 1.791 55.792 54.000 0.002 0.000 0.666 83 D CB -1.123 39.678 40.800 0.002 0.000 1.037 83 D HN 1.123 nan 8.370 nan 0.000 0.423 84 G N 0.986 109.788 108.800 0.002 0.000 2.393 84 G HA2 -0.278 3.774 3.960 0.152 0.000 0.299 84 G HA3 -0.278 3.774 3.960 0.152 0.000 0.299 84 G C 0.096 174.997 174.900 0.001 0.000 0.990 84 G CA 1.221 46.322 45.100 0.001 0.000 1.118 84 G HN 0.832 nan 8.290 nan 0.000 0.513 85 K N -1.447 118.954 120.400 0.002 0.000 2.589 85 K HA 0.587 4.998 4.320 0.152 0.000 0.265 85 K C -1.129 175.472 176.600 0.001 0.000 0.935 85 K CA -1.437 54.851 56.287 0.001 0.000 0.850 85 K CB 1.294 33.795 32.500 0.002 0.000 1.372 85 K HN 0.284 nan 8.250 nan 0.000 0.420 86 L N 2.798 124.021 121.223 -0.001 0.000 2.283 86 L HA 0.292 4.724 4.340 0.152 0.000 0.287 86 L C -1.085 175.783 176.870 -0.002 0.000 1.073 86 L CA -0.260 54.579 54.840 -0.002 0.000 0.822 86 L CB 1.323 43.380 42.059 -0.004 0.000 1.186 86 L HN 0.566 nan 8.230 nan 0.000 0.436 87 V N 5.951 125.864 119.914 -0.001 0.000 2.364 87 V HA 0.499 4.711 4.120 0.152 0.000 0.272 87 V C 0.804 176.893 176.094 -0.008 0.000 1.036 87 V CA -0.783 61.517 62.300 -0.000 0.000 0.880 87 V CB 0.865 32.692 31.823 0.007 0.000 0.991 87 V HN 0.960 nan 8.190 nan 0.000 0.460 88 A N 4.319 127.130 122.820 -0.015 0.000 2.580 88 A HA 0.437 4.849 4.320 0.152 0.000 0.244 88 A C 1.644 179.202 177.584 -0.043 0.000 1.045 88 A CA 0.783 52.801 52.037 -0.031 0.000 0.761 88 A CB -0.629 18.349 19.000 -0.037 0.000 0.962 88 A HN 2.206 nan 8.150 nan 0.000 0.512 89 G N 1.179 109.946 108.800 -0.054 0.000 2.189 89 G HA2 -0.262 3.789 3.960 0.152 0.000 0.267 89 G HA3 -0.262 3.789 3.960 0.152 0.000 0.267 89 G C 0.776 175.644 174.900 -0.054 0.000 0.975 89 G CA 0.736 45.788 45.100 -0.080 0.000 0.644 89 G HN 1.463 nan 8.290 nan 0.000 0.537 90 L N 1.600 122.812 121.223 -0.017 0.000 2.275 90 L HA 0.297 4.728 4.340 0.152 0.000 0.215 90 L C 2.624 179.508 176.870 0.023 0.000 1.119 90 L CA 2.705 57.554 54.840 0.014 0.000 0.790 90 L CB -0.775 41.295 42.059 0.019 0.000 0.919 90 L HN 0.331 nan 8.230 nan 0.000 0.443 91 G N -1.182 107.622 108.800 0.006 0.000 2.498 91 G HA2 -0.208 3.843 3.960 0.152 0.000 0.219 91 G HA3 -0.208 3.843 3.960 0.152 0.000 0.219 91 G C 1.532 176.447 174.900 0.025 0.000 1.119 91 G CA 0.583 45.691 45.100 0.012 0.000 0.766 91 G HN 0.568 nan 8.290 nan 0.000 0.552 92 A N -0.188 122.645 122.820 0.020 0.000 2.172 92 A HA 0.458 4.870 4.320 0.152 0.000 0.216 92 A C 1.870 179.541 177.584 0.146 0.000 1.154 92 A CA 1.480 53.548 52.037 0.052 0.000 0.701 92 A CB -0.619 18.362 19.000 -0.031 0.000 0.789 92 A HN 1.725 nan 8.150 nan 0.000 0.465 93 G N -1.905 106.980 108.800 0.141 0.000 2.598 93 G HA2 0.171 4.222 3.960 0.152 0.000 0.244 93 G HA3 0.171 4.222 3.960 0.152 0.000 0.244 93 G C 0.554 175.612 174.900 0.263 0.000 1.302 93 G CA -0.179 45.016 45.100 0.157 0.000 0.903 93 G HN 1.439 nan 8.290 nan 0.000 0.575 94 G N -1.919 106.966 108.800 0.142 0.000 2.543 94 G HA2 0.582 4.633 3.960 0.152 0.000 0.290 94 G HA3 0.582 4.633 3.960 0.152 0.000 0.290 94 G C 0.083 174.907 174.900 -0.128 0.000 1.310 94 G CA -0.044 45.076 45.100 0.034 0.000 1.025 94 G HN 0.870 nan 8.290 nan 0.000 0.502 95 H N -1.155 117.558 119.070 -0.596 0.000 2.972 95 H HA -0.030 4.618 4.556 0.153 0.000 0.343 95 H C -0.366 174.744 175.328 -0.364 0.000 1.054 95 H CA -0.458 55.169 56.048 -0.700 0.000 1.412 95 H CB 0.929 30.175 29.762 -0.860 0.000 1.385 95 H HN 0.476 nan 8.280 nan 0.000 0.600 96 W N 4.719 125.857 121.300 -0.270 0.000 2.489 96 W HA -0.015 4.732 4.660 0.146 0.000 0.327 96 W C -0.289 176.128 176.519 -0.169 0.000 1.436 96 W CA -0.330 56.883 57.345 -0.220 0.000 1.315 96 W CB -0.020 29.265 29.460 -0.292 0.000 1.373 96 W HN 0.540 nan 8.180 nan 0.000 0.557 97 D N 8.317 128.517 120.400 -0.333 0.000 2.849 97 D HA 0.200 4.931 4.640 0.152 0.000 0.314 97 D C -1.408 174.716 176.300 -0.293 0.000 1.210 97 D CA -1.452 52.366 54.000 -0.303 0.000 0.756 97 D CB 0.786 41.507 40.800 -0.131 0.000 1.222 97 D HN 0.139 nan 8.370 nan 0.000 0.521 98 P HA -0.123 nan 4.420 nan 0.000 0.222 98 P C 0.837 178.043 177.300 -0.156 0.000 1.147 98 P CA 0.698 63.647 63.100 -0.252 0.000 0.790 98 P CB 0.427 31.939 31.700 -0.313 0.000 0.780 99 K N -0.586 119.701 120.400 -0.187 0.000 2.404 99 K HA 0.081 4.493 4.320 0.152 0.000 0.194 99 K C 0.545 177.100 176.600 -0.074 0.000 1.023 99 K CA -0.066 56.154 56.287 -0.112 0.000 1.094 99 K CB -0.130 32.298 32.500 -0.120 0.000 0.841 99 K HN 0.072 nan 8.250 nan 0.000 0.523 100 Q N 0.436 120.196 119.800 -0.068 0.000 2.451 100 Q HA -0.157 4.274 4.340 0.152 0.000 0.305 100 Q C 0.941 176.928 176.000 -0.023 0.000 1.345 100 Q CA 1.264 57.049 55.803 -0.031 0.000 0.854 100 Q CB -2.488 26.236 28.738 -0.023 0.000 1.162 100 Q HN 0.584 nan 8.270 nan 0.000 0.440 101 T N -3.829 110.710 114.554 -0.024 0.000 2.915 101 T HA -0.144 4.297 4.350 0.152 0.000 0.269 101 T C 0.955 175.636 174.700 -0.032 0.000 1.071 101 T CA 1.127 63.200 62.100 -0.045 0.000 1.132 101 T CB 0.035 68.845 68.868 -0.097 0.000 0.878 101 T HN 0.507 nan 8.240 nan 0.000 0.479 102 Q N 0.303 120.123 119.800 0.033 0.000 2.481 102 Q HA -0.156 4.276 4.340 0.152 0.000 0.272 102 Q C -0.864 175.125 176.000 -0.019 0.000 1.157 102 Q CA 0.743 56.579 55.803 0.056 0.000 0.935 102 Q CB -1.403 27.343 28.738 0.013 0.000 1.338 102 Q HN 0.655 nan 8.270 nan 0.000 0.494 103 K N 0.064 120.342 120.400 -0.203 0.000 2.535 103 K HA 0.352 4.763 4.320 0.152 0.000 0.250 103 K C -1.114 174.997 176.600 -0.814 0.000 0.948 103 K CA -0.863 55.225 56.287 -0.332 0.000 0.796 103 K CB 1.525 33.897 32.500 -0.214 0.000 1.216 103 K HN 0.103 nan 8.250 nan 0.000 0.432 104 H N 0.699 119.347 119.070 -0.703 0.000 2.610 104 H HA 0.530 5.176 4.556 0.150 0.000 0.336 104 H C 0.062 175.151 175.328 -0.397 0.000 1.087 104 H CA 0.960 56.640 56.048 -0.614 0.000 1.405 104 H CB 1.038 30.612 29.762 -0.314 0.000 1.460 104 H HN 0.781 nan 8.280 nan 0.000 0.538 105 G N 2.710 110.970 108.800 -0.900 0.000 2.753 105 G HA2 0.193 4.245 3.960 0.152 0.000 0.303 105 G HA3 0.193 4.245 3.960 0.152 0.000 0.303 105 G C -1.570 172.914 174.900 -0.694 0.000 1.242 105 G CA -0.852 43.833 45.100 -0.691 0.000 0.810 105 G HN 0.517 nan 8.290 nan 0.000 0.515 106 Y N 0.457 120.431 120.300 -0.543 0.000 2.301 106 Y HA 0.323 4.954 4.550 0.135 0.000 0.328 106 Y C -1.194 174.126 175.900 -0.966 0.000 1.242 106 Y CA -1.324 56.141 58.100 -1.058 0.000 1.323 106 Y CB 1.371 38.961 38.460 -1.450 0.000 1.266 106 Y HN 0.215 nan 8.280 nan 0.000 0.527 107 P HA -0.145 nan 4.420 nan 0.000 0.222 107 P C 0.201 177.409 177.300 -0.155 0.000 1.147 107 P CA 1.455 64.325 63.100 -0.382 0.000 0.790 107 P CB -0.062 31.517 31.700 -0.201 0.000 0.780 108 W N -2.106 119.198 121.300 0.007 0.000 3.316 108 W HA 0.473 5.176 4.660 0.073 0.000 0.327 108 W C 0.142 176.659 176.519 -0.003 0.000 1.232 108 W CA -0.468 56.874 57.345 -0.005 0.000 1.805 108 W CB -0.836 28.601 29.460 -0.039 0.000 1.090 108 W HN -0.226 nan 8.180 nan 0.000 0.654 109 S N 1.423 117.089 115.700 -0.056 0.000 2.442 109 S HA 0.140 4.702 4.470 0.152 0.000 0.297 109 S C 0.828 175.410 174.600 -0.029 0.000 1.131 109 S CA -0.462 57.740 58.200 0.004 0.000 1.092 109 S CB 0.847 64.043 63.200 -0.007 0.000 0.998 109 S HN 0.103 nan 8.310 nan 0.000 0.478 110 D N 2.719 123.118 120.400 -0.002 0.000 2.371 110 D HA 0.004 4.736 4.640 0.152 0.000 0.221 110 D C 0.286 176.553 176.300 -0.054 0.000 0.986 110 D CA 0.628 54.612 54.000 -0.026 0.000 0.899 110 D CB 0.171 40.967 40.800 -0.007 0.000 0.902 110 D HN 0.607 nan 8.370 nan 0.000 0.530 111 D N 0.163 120.527 120.400 -0.060 0.000 2.339 111 D HA 0.131 4.862 4.640 0.152 0.000 0.217 111 D C 0.607 176.813 176.300 -0.157 0.000 1.050 111 D CA 0.065 54.013 54.000 -0.087 0.000 0.856 111 D CB 0.578 41.341 40.800 -0.061 0.000 0.922 111 D HN 0.037 nan 8.370 nan 0.000 0.518 112 A N 0.089 122.799 122.820 -0.183 0.000 2.282 112 A HA 0.363 4.775 4.320 0.152 0.000 0.319 112 A C -0.309 177.139 177.584 -0.227 0.000 1.121 112 A CA -0.518 51.345 52.037 -0.289 0.000 0.836 112 A CB 0.204 19.022 19.000 -0.302 0.000 1.146 112 A HN 0.166 nan 8.150 nan 0.000 0.494 113 H N 0.724 119.698 119.070 -0.160 0.000 3.064 113 H HA -0.025 4.621 4.556 0.150 0.000 0.329 113 H C 1.014 176.215 175.328 -0.212 0.000 1.020 113 H CA 0.352 56.302 56.048 -0.163 0.000 1.402 113 H CB 0.257 29.986 29.762 -0.056 0.000 1.379 113 H HN 0.721 nan 8.280 nan 0.000 0.594 114 M N 2.863 122.322 119.600 -0.235 0.000 2.267 114 M HA -0.053 4.518 4.480 0.152 0.000 0.263 114 M C 2.162 178.381 176.300 -0.135 0.000 1.063 114 M CA 1.660 56.743 55.300 -0.361 0.000 1.090 114 M CB -0.197 31.865 32.600 -0.896 0.000 1.392 114 M HN 0.781 nan 8.290 nan 0.000 0.422 115 G N -1.031 107.770 108.800 0.002 0.000 2.848 115 G HA2 -0.052 4.000 3.960 0.152 0.000 0.208 115 G HA3 -0.052 4.000 3.960 0.152 0.000 0.208 115 G C -0.192 174.760 174.900 0.086 0.000 1.152 115 G CA -0.115 45.105 45.100 0.201 0.000 0.789 115 G HN 0.335 nan 8.290 nan 0.000 0.531 116 D N 1.021 121.464 120.400 0.071 0.000 2.338 116 D HA 0.326 5.058 4.640 0.152 0.000 0.255 116 D C 0.497 176.812 176.300 0.025 0.000 1.237 116 D CA 0.286 54.342 54.000 0.095 0.000 0.883 116 D CB 1.276 42.048 40.800 -0.046 0.000 1.087 116 D HN 0.115 nan 8.370 nan 0.000 0.485 117 L N 3.332 124.575 121.223 0.033 0.000 2.332 117 L HA 0.506 4.938 4.340 0.152 0.000 0.269 117 L C -2.150 174.819 176.870 0.165 0.000 1.016 117 L CA -2.303 52.501 54.840 -0.060 0.000 0.809 117 L CB 1.055 42.842 42.059 -0.454 0.000 1.280 117 L HN 0.039 nan 8.230 nan 0.000 0.447 118 P HA 0.066 nan 4.420 nan 0.000 0.269 118 P C -0.723 176.793 177.300 0.360 0.000 1.215 118 P CA -0.266 63.011 63.100 0.295 0.000 0.780 118 P CB 0.486 32.348 31.700 0.270 0.000 0.898 119 A N 2.510 125.535 122.820 0.341 0.000 2.425 119 A HA 0.279 4.691 4.320 0.152 0.000 0.242 119 A C -0.215 177.486 177.584 0.194 0.000 1.077 119 A CA -0.190 51.996 52.037 0.249 0.000 0.781 119 A CB -0.487 18.625 19.000 0.186 0.000 1.020 119 A HN 0.652 nan 8.150 nan 0.000 0.494 120 L N 1.879 123.153 121.223 0.086 0.000 2.287 120 L HA 0.612 5.044 4.340 0.152 0.000 0.287 120 L C -1.047 175.902 176.870 0.132 0.000 1.022 120 L CA -0.631 54.158 54.840 -0.086 0.000 0.814 120 L CB 0.780 42.479 42.059 -0.600 0.000 1.217 120 L HN 0.677 nan 8.230 nan 0.000 0.420 121 F N 5.887 125.837 119.950 0.000 0.000 2.410 121 F HA 0.497 5.123 4.527 0.165 0.000 0.349 121 F C -0.680 175.166 175.800 0.077 0.000 1.117 121 F CA -0.542 57.495 58.000 0.061 0.000 1.104 121 F CB 1.279 40.316 39.000 0.062 0.000 1.122 121 F HN 0.104 nan 8.300 nan 0.000 0.483 122 V N 8.411 128.068 119.914 -0.428 0.000 2.347 122 V HA 0.260 4.472 4.120 0.152 0.000 0.280 122 V C 0.407 176.083 176.094 -0.698 0.000 1.021 122 V CA -0.750 61.306 62.300 -0.407 0.000 0.847 122 V CB 1.048 32.806 31.823 -0.109 0.000 0.990 122 V HN 0.886 nan 8.190 nan 0.000 0.444 123 M N 2.900 122.136 119.600 -0.606 0.000 2.036 123 M HA 0.374 4.945 4.480 0.152 0.000 0.276 123 M C 1.466 177.580 176.300 -0.310 0.000 1.262 123 M CA 0.194 55.234 55.300 -0.433 0.000 1.097 123 M CB -0.165 32.313 32.600 -0.204 0.000 1.386 123 M HN 0.739 nan 8.290 nan 0.000 0.482 124 H N -0.918 117.871 119.070 -0.469 0.000 2.456 124 H HA -0.090 4.556 4.556 0.150 0.000 0.296 124 H C 0.932 176.096 175.328 -0.272 0.000 1.079 124 H CA 1.618 57.257 56.048 -0.681 0.000 1.322 124 H CB -0.806 28.617 29.762 -0.566 0.000 1.388 124 H HN 0.852 nan 8.280 nan 0.000 0.538 125 D N -0.317 119.715 120.400 -0.614 0.000 2.336 125 D HA 0.079 4.810 4.640 0.152 0.000 0.229 125 D C 1.697 177.895 176.300 -0.170 0.000 1.061 125 D CA 0.462 54.261 54.000 -0.336 0.000 0.875 125 D CB -0.403 40.180 40.800 -0.361 0.000 0.904 125 D HN 0.663 nan 8.370 nan 0.000 0.525 126 G N 0.038 108.750 108.800 -0.147 0.000 2.176 126 G HA2 -0.268 3.783 3.960 0.152 0.000 0.253 126 G HA3 -0.268 3.783 3.960 0.152 0.000 0.253 126 G C 0.317 175.163 174.900 -0.090 0.000 0.979 126 G CA 0.399 45.450 45.100 -0.082 0.000 0.641 126 G HN 0.859 nan 8.290 nan 0.000 0.530 127 S N -0.451 115.180 115.700 -0.114 0.000 2.585 127 S HA 0.862 5.423 4.470 0.152 0.000 0.277 127 S C -0.012 174.519 174.600 -0.114 0.000 1.241 127 S CA 0.410 58.560 58.200 -0.082 0.000 1.041 127 S CB 2.365 65.526 63.200 -0.064 0.000 0.987 127 S HN 1.922 nan 8.310 nan 0.000 0.512 128 A N 1.796 124.566 122.820 -0.084 0.000 2.353 128 A HA 0.708 5.119 4.320 0.152 0.000 0.299 128 A C 0.420 177.990 177.584 -0.023 0.000 1.089 128 A CA -0.422 51.568 52.037 -0.079 0.000 0.736 128 A CB 1.059 19.983 19.000 -0.126 0.000 1.195 128 A HN 1.339 nan 8.150 nan 0.000 0.447 129 T N -1.926 112.640 114.554 0.020 0.000 3.328 129 T HA 0.211 4.652 4.350 0.152 0.000 0.305 129 T C 0.114 174.861 174.700 0.077 0.000 0.939 129 T CA 0.182 62.309 62.100 0.045 0.000 0.950 129 T CB -0.138 68.755 68.868 0.042 0.000 1.182 129 T HN 0.425 nan 8.240 nan 0.000 0.545 130 T N 5.817 120.432 114.554 0.102 0.000 2.738 130 T HA 0.479 4.921 4.350 0.152 0.000 0.298 130 T C -2.549 172.231 174.700 0.132 0.000 0.962 130 T CA -1.070 61.108 62.100 0.130 0.000 0.972 130 T CB 1.290 70.269 68.868 0.184 0.000 0.928 130 T HN 0.233 nan 8.240 nan 0.000 0.474 131 P HA 0.397 nan 4.420 nan 0.000 0.274 131 P C -0.706 176.717 177.300 0.205 0.000 1.231 131 P CA -0.469 62.738 63.100 0.178 0.000 0.790 131 P CB 0.935 32.726 31.700 0.153 0.000 0.951 132 V N -0.357 119.728 119.914 0.285 0.000 2.962 132 V HA 0.634 4.846 4.120 0.152 0.000 0.313 132 V C -0.875 175.427 176.094 0.347 0.000 1.099 132 V CA -1.229 61.248 62.300 0.295 0.000 0.971 132 V CB 1.843 33.856 31.823 0.317 0.000 1.028 132 V HN 0.380 nan 8.190 nan 0.000 0.430 133 L N 3.230 124.628 121.223 0.292 0.000 2.317 133 L HA 0.926 5.357 4.340 0.152 0.000 0.281 133 L C 0.299 177.347 176.870 0.296 0.000 1.024 133 L CA -0.235 54.784 54.840 0.298 0.000 0.810 133 L CB 1.473 43.670 42.059 0.231 0.000 1.240 133 L HN 1.139 nan 8.230 nan 0.000 0.427 134 A N 6.820 129.840 122.820 0.334 0.000 2.394 134 A HA 0.597 5.008 4.320 0.152 0.000 0.333 134 A C -2.001 175.726 177.584 0.239 0.000 1.397 134 A CA -1.162 51.033 52.037 0.263 0.000 0.884 134 A CB 0.074 19.260 19.000 0.310 0.000 1.147 134 A HN 0.687 nan 8.150 nan 0.000 0.505 135 P HA -0.125 nan 4.420 nan 0.000 0.223 135 P C 1.080 178.477 177.300 0.162 0.000 1.151 135 P CA 0.868 64.088 63.100 0.200 0.000 0.787 135 P CB 0.246 32.072 31.700 0.210 0.000 0.788 136 R N -0.738 119.847 120.500 0.142 0.000 2.236 136 R HA 0.150 4.581 4.340 0.152 0.000 0.208 136 R C 0.845 177.212 176.300 0.112 0.000 1.036 136 R CA 0.256 56.418 56.100 0.103 0.000 1.001 136 R CB -0.265 30.072 30.300 0.061 0.000 0.896 136 R HN 0.264 nan 8.270 nan 0.000 0.464 137 L N 1.496 122.812 121.223 0.156 0.000 2.264 137 L HA 0.230 4.662 4.340 0.152 0.000 0.289 137 L C 0.803 177.758 176.870 0.141 0.000 1.044 137 L CA -0.423 54.525 54.840 0.181 0.000 0.807 137 L CB 1.352 43.571 42.059 0.266 0.000 1.192 137 L HN -0.148 nan 8.230 nan 0.000 0.425 138 K N 1.336 121.801 120.400 0.109 0.000 2.350 138 K HA 0.268 4.680 4.320 0.152 0.000 0.196 138 K C 0.096 176.726 176.600 0.050 0.000 1.084 138 K CA 0.421 56.750 56.287 0.070 0.000 0.967 138 K CB 0.622 33.152 32.500 0.050 0.000 0.950 138 K HN 0.338 nan 8.250 nan 0.000 0.512 139 K N 0.970 121.407 120.400 0.060 0.000 2.422 139 K HA 0.352 4.763 4.320 0.152 0.000 0.251 139 K C 1.180 177.802 176.600 0.037 0.000 0.933 139 K CA -0.387 55.922 56.287 0.038 0.000 0.798 139 K CB 2.086 34.608 32.500 0.037 0.000 1.238 139 K HN -0.163 nan 8.250 nan 0.000 0.428 140 L N 1.220 122.447 121.223 0.006 0.000 2.127 140 L HA -0.230 4.201 4.340 0.152 0.000 0.211 140 L C 2.166 179.038 176.870 0.004 0.000 1.089 140 L CA 1.725 56.558 54.840 -0.012 0.000 0.757 140 L CB -0.432 41.607 42.059 -0.033 0.000 0.899 140 L HN 0.792 nan 8.230 nan 0.000 0.434 141 A N 0.007 122.836 122.820 0.015 0.000 1.978 141 A HA -0.239 4.173 4.320 0.152 0.000 0.220 141 A C 2.144 179.756 177.584 0.047 0.000 1.170 141 A CA 1.708 53.757 52.037 0.020 0.000 0.636 141 A CB -0.432 18.582 19.000 0.025 0.000 0.810 141 A HN 0.501 nan 8.150 nan 0.000 0.448 142 E N -0.408 119.846 120.200 0.090 0.000 2.160 142 E HA -0.154 4.287 4.350 0.152 0.000 0.195 142 E C 1.752 178.422 176.600 0.116 0.000 0.991 142 E CA 1.696 58.200 56.400 0.174 0.000 0.810 142 E CB -0.287 29.563 29.700 0.250 0.000 0.742 142 E HN 0.710 nan 8.360 nan 0.000 0.466 143 V N -1.536 118.392 119.914 0.024 0.000 3.621 143 V HA 0.146 4.358 4.120 0.152 0.000 0.285 143 V C 0.527 176.577 176.094 -0.075 0.000 1.346 143 V CA -0.170 62.070 62.300 -0.101 0.000 1.104 143 V CB -0.201 31.618 31.823 -0.007 0.000 0.913 143 V HN -0.061 nan 8.190 nan 0.000 0.432 144 K N 1.643 121.997 120.400 -0.077 0.000 2.326 144 K HA 0.519 4.931 4.320 0.152 0.000 0.275 144 K C 1.091 177.509 176.600 -0.304 0.000 1.018 144 K CA 0.590 56.798 56.287 -0.132 0.000 0.962 144 K CB 0.749 33.196 32.500 -0.089 0.000 0.953 144 K HN 0.574 nan 8.250 nan 0.000 0.475 145 G N 1.906 110.500 108.800 -0.343 0.000 2.132 145 G HA2 -0.176 3.876 3.960 0.152 0.000 0.228 145 G HA3 -0.176 3.876 3.960 0.152 0.000 0.228 145 G C -0.260 174.167 174.900 -0.787 0.000 1.000 145 G CA -0.318 44.478 45.100 -0.507 0.000 0.693 145 G HN 0.697 nan 8.290 nan 0.000 0.515 146 H N -0.547 118.394 119.070 -0.215 0.000 2.960 146 H HA 0.787 5.435 4.556 0.153 0.000 0.303 146 H C 0.138 175.387 175.328 -0.131 0.000 1.412 146 H CA 0.071 55.974 56.048 -0.241 0.000 1.227 146 H CB 1.531 30.985 29.762 -0.514 0.000 1.912 146 H HN 0.557 nan 8.280 nan 0.000 0.583 147 S N 0.668 116.407 115.700 0.065 0.000 2.566 147 S HA 0.521 5.082 4.470 0.152 0.000 0.298 147 S C -0.866 173.759 174.600 0.042 0.000 1.083 147 S CA -0.850 57.369 58.200 0.033 0.000 0.978 147 S CB 2.103 65.312 63.200 0.015 0.000 1.073 147 S HN 0.330 nan 8.310 nan 0.000 0.491 148 L N 2.332 123.567 121.223 0.021 0.000 2.287 148 L HA 0.764 5.196 4.340 0.152 0.000 0.287 148 L C -0.857 176.015 176.870 0.003 0.000 1.022 148 L CA -0.640 54.212 54.840 0.020 0.000 0.814 148 L CB 1.377 43.487 42.059 0.086 0.000 1.217 148 L HN 0.941 nan 8.230 nan 0.000 0.420 149 M N 5.773 125.363 119.600 -0.016 0.000 2.383 149 M HA 0.622 5.194 4.480 0.152 0.000 0.325 149 M C -1.418 174.886 176.300 0.007 0.000 1.092 149 M CA -0.191 55.033 55.300 -0.127 0.000 0.961 149 M CB 1.618 33.980 32.600 -0.396 0.000 1.672 149 M HN 0.441 nan 8.290 nan 0.000 0.438 150 I N 4.392 124.911 120.570 -0.085 0.000 2.406 150 I HA 0.379 4.641 4.170 0.152 0.000 0.290 150 I C -0.293 175.720 176.117 -0.173 0.000 0.999 150 I CA -0.792 60.482 61.300 -0.043 0.000 1.124 150 I CB 1.344 39.269 38.000 -0.124 0.000 1.289 150 I HN 0.580 nan 8.210 nan 0.000 0.441 151 H N 3.457 122.543 119.070 0.027 0.000 2.508 151 H HA 0.359 5.004 4.556 0.149 0.000 0.344 151 H C 0.732 176.156 175.328 0.159 0.000 1.192 151 H CA -0.373 55.722 56.048 0.078 0.000 1.290 151 H CB 2.024 31.860 29.762 0.123 0.000 1.571 151 H HN 0.754 nan 8.280 nan 0.000 0.555 152 A N 2.305 125.275 122.820 0.250 0.000 1.898 152 A HA 0.013 4.424 4.320 0.152 0.000 0.216 152 A C 1.496 179.204 177.584 0.207 0.000 1.181 152 A CA 1.313 53.490 52.037 0.234 0.000 0.620 152 A CB -0.670 18.405 19.000 0.126 0.000 0.819 152 A HN 0.692 nan 8.150 nan 0.000 0.442 153 G N -1.788 107.103 108.800 0.152 0.000 2.543 153 G HA2 0.470 4.522 3.960 0.152 0.000 0.290 153 G HA3 0.470 4.522 3.960 0.152 0.000 0.290 153 G C 0.554 175.466 174.900 0.020 0.000 1.310 153 G CA -0.059 45.069 45.100 0.046 0.000 1.025 153 G HN 0.599 nan 8.290 nan 0.000 0.502 154 G N -1.762 107.019 108.800 -0.033 0.000 2.531 154 G HA2 0.449 4.501 3.960 0.152 0.000 0.253 154 G HA3 0.449 4.501 3.960 0.152 0.000 0.253 154 G C -1.120 173.763 174.900 -0.027 0.000 1.439 154 G CA -0.069 45.009 45.100 -0.037 0.000 1.056 154 G HN 0.541 nan 8.290 nan 0.000 0.555 155 D N -0.783 119.585 120.400 -0.053 0.000 2.470 155 D HA 0.083 4.814 4.640 0.152 0.000 0.233 155 D C 0.263 176.439 176.300 -0.207 0.000 1.372 155 D CA -0.614 53.299 54.000 -0.145 0.000 0.994 155 D CB 0.699 41.382 40.800 -0.195 0.000 1.377 155 D HN 0.275 nan 8.370 nan 0.000 0.586 156 N N 2.777 121.401 118.700 -0.127 0.000 2.383 156 N HA -0.085 4.747 4.740 0.152 0.000 0.192 156 N C -0.012 175.454 175.510 -0.073 0.000 1.141 156 N CA 0.236 53.263 53.050 -0.038 0.000 0.851 156 N CB -0.329 38.164 38.487 0.009 0.000 0.976 156 N HN 0.495 nan 8.380 nan 0.000 0.465 157 H N -1.463 117.561 119.070 -0.078 0.000 2.820 157 H HA -0.154 4.485 4.556 0.138 0.000 0.295 157 H C -0.653 174.382 175.328 -0.488 0.000 1.187 157 H CA 1.093 56.896 56.048 -0.409 0.000 1.144 157 H CB -1.902 27.371 29.762 -0.815 0.000 1.354 157 H HN 0.479 nan 8.280 nan 0.000 0.395 158 S N -0.959 114.693 115.700 -0.081 0.000 2.618 158 S HA 0.306 4.868 4.470 0.152 0.000 0.277 158 S C 0.404 175.000 174.600 -0.008 0.000 1.138 158 S CA -0.690 57.474 58.200 -0.060 0.000 0.844 158 S CB 1.822 65.008 63.200 -0.023 0.000 1.127 158 S HN 0.148 nan 8.310 nan 0.000 0.474 159 D N 0.945 121.308 120.400 -0.061 0.000 2.328 159 D HA 0.185 4.917 4.640 0.152 0.000 0.221 159 D C -0.297 175.705 176.300 -0.497 0.000 1.072 159 D CA 0.598 54.454 54.000 -0.239 0.000 0.850 159 D CB 0.019 40.663 40.800 -0.259 0.000 0.922 159 D HN 0.454 nan 8.370 nan 0.000 0.516 160 H N -0.456 118.586 119.070 -0.047 0.000 2.717 160 H HA 0.186 4.833 4.556 0.151 0.000 0.366 160 H C -1.697 173.615 175.328 -0.027 0.000 1.132 160 H CA -1.348 54.679 56.048 -0.035 0.000 1.180 160 H CB 2.658 32.405 29.762 -0.026 0.000 1.678 160 H HN -0.189 nan 8.280 nan 0.000 0.537 161 P HA 0.101 nan 4.420 nan 0.000 0.241 161 P C 0.031 177.316 177.300 -0.024 0.000 1.191 161 P CA 0.304 63.447 63.100 0.071 0.000 0.771 161 P CB 0.742 32.472 31.700 0.049 0.000 0.929 162 A N 0.715 123.490 122.820 -0.076 0.000 2.350 162 A HA 0.680 5.092 4.320 0.152 0.000 0.324 162 A C -2.826 174.642 177.584 -0.193 0.000 1.118 162 A CA -2.237 49.729 52.037 -0.118 0.000 0.783 162 A CB 0.632 19.581 19.000 -0.085 0.000 1.236 162 A HN -0.138 nan 8.150 nan 0.000 0.457 163 P HA 0.228 nan 4.420 nan 0.000 0.268 163 P C 0.107 177.224 177.300 -0.306 0.000 1.208 163 P CA 0.321 63.263 63.100 -0.264 0.000 0.777 163 P CB 0.190 31.761 31.700 -0.215 0.000 0.875 164 L N 0.784 121.762 121.223 -0.410 0.000 3.717 164 L HA -0.311 4.121 4.340 0.152 0.000 0.414 164 L C 1.219 177.615 176.870 -0.790 0.000 1.228 164 L CA 0.702 55.084 54.840 -0.764 0.000 0.918 164 L CB -2.578 39.051 42.059 -0.717 0.000 1.865 164 L HN 0.887 nan 8.230 nan 0.000 0.922 165 G N -1.779 106.765 108.800 -0.426 0.000 2.179 165 G HA2 -0.024 4.028 3.960 0.152 0.000 0.260 165 G HA3 -0.024 4.028 3.960 0.152 0.000 0.260 165 G C 1.111 175.918 174.900 -0.155 0.000 0.977 165 G CA 0.523 45.498 45.100 -0.209 0.000 0.641 165 G HN 1.914 nan 8.290 nan 0.000 0.533 166 G N -1.018 107.680 108.800 -0.170 0.000 2.136 166 G HA2 0.105 4.157 3.960 0.152 0.000 0.242 166 G HA3 0.105 4.157 3.960 0.152 0.000 0.242 166 G C 2.000 176.848 174.900 -0.086 0.000 0.989 166 G CA 1.081 46.117 45.100 -0.107 0.000 0.682 166 G HN 1.942 nan 8.290 nan 0.000 0.522 167 G N 0.031 108.744 108.800 -0.146 0.000 2.446 167 G HA2 0.352 4.404 3.960 0.152 0.000 0.217 167 G HA3 0.352 4.404 3.960 0.152 0.000 0.217 167 G C 2.033 176.956 174.900 0.039 0.000 1.168 167 G CA 1.939 46.957 45.100 -0.136 0.000 0.771 167 G HN 2.263 nan 8.290 nan 0.000 0.551 168 G N 0.075 108.890 108.800 0.026 0.000 2.547 168 G HA2 -0.179 3.873 3.960 0.152 0.000 0.271 168 G HA3 -0.179 3.873 3.960 0.152 0.000 0.271 168 G C -2.186 172.856 174.900 0.237 0.000 1.209 168 G CA -0.026 45.133 45.100 0.098 0.000 0.959 168 G HN 0.595 nan 8.290 nan 0.000 0.563 169 P HA 0.329 nan 4.420 nan 0.000 0.268 169 P C -0.075 177.300 177.300 0.125 0.000 1.208 169 P CA 0.233 63.409 63.100 0.126 0.000 0.777 169 P CB 0.234 31.975 31.700 0.069 0.000 0.875 170 R N 2.154 122.646 120.500 -0.013 0.000 2.196 170 R HA 0.303 4.734 4.340 0.152 0.000 0.340 170 R C 1.189 177.401 176.300 -0.148 0.000 1.043 170 R CA -0.201 55.771 56.100 -0.214 0.000 0.883 170 R CB 0.332 30.488 30.300 -0.239 0.000 1.078 170 R HN 0.586 nan 8.270 nan 0.000 0.462 171 M N 1.747 121.254 119.600 -0.155 0.000 2.325 171 M HA 0.194 4.765 4.480 0.152 0.000 0.265 171 M C -0.099 176.116 176.300 -0.141 0.000 1.094 171 M CA 1.245 56.475 55.300 -0.116 0.000 1.161 171 M CB 0.662 33.197 32.600 -0.109 0.000 1.358 171 M HN 0.611 nan 8.290 nan 0.000 0.446 172 A N -0.857 121.859 122.820 -0.173 0.000 2.572 172 A HA 0.639 5.051 4.320 0.152 0.000 0.295 172 A C -1.629 175.870 177.584 -0.141 0.000 1.072 172 A CA -0.716 51.232 52.037 -0.149 0.000 0.691 172 A CB 1.540 20.444 19.000 -0.160 0.000 1.291 172 A HN 0.444 nan 8.150 nan 0.000 0.404 173 c N 0.228 118.765 118.600 -0.106 0.000 3.171 173 c HA 0.906 5.567 4.570 0.152 0.000 0.336 173 c C 0.015 174.075 174.090 -0.050 0.000 1.198 173 c CA 0.638 56.913 56.329 -0.090 0.000 1.319 173 c CB 1.035 43.471 42.510 -0.122 0.000 1.682 173 c HN 1.972 nan 8.230 nan 0.000 0.497 174 G N 2.532 111.318 108.800 -0.023 0.000 2.690 174 G HA2 0.635 4.686 3.960 0.152 0.000 0.293 174 G HA3 0.635 4.686 3.960 0.152 0.000 0.293 174 G C -1.613 173.283 174.900 -0.006 0.000 1.399 174 G CA -0.372 44.721 45.100 -0.010 0.000 0.890 174 G HN 0.913 nan 8.290 nan 0.000 0.485 175 V N 1.459 121.365 119.914 -0.013 0.000 2.498 175 V HA 0.329 4.541 4.120 0.152 0.000 0.279 175 V C 0.229 176.313 176.094 -0.017 0.000 1.048 175 V CA -0.340 61.947 62.300 -0.020 0.000 0.967 175 V CB 1.141 32.945 31.823 -0.032 0.000 0.988 175 V HN 0.517 nan 8.190 nan 0.000 0.473 176 I N 6.931 127.487 120.570 -0.023 0.000 2.325 176 I HA 0.489 4.750 4.170 0.152 0.000 0.291 176 I C 0.257 176.336 176.117 -0.062 0.000 1.019 176 I CA -0.057 61.227 61.300 -0.026 0.000 1.302 176 I CB 0.416 38.409 38.000 -0.011 0.000 1.401 176 I HN 0.768 nan 8.210 nan 0.000 0.485 177 K N 0.000 120.369 120.400 -0.052 0.000 2.780 177 K HA 0.000 4.411 4.320 0.152 0.000 0.191 177 K CA 0.000 56.249 56.287 -0.063 0.000 0.838 177 K CB 0.000 32.464 32.500 -0.061 0.000 1.064 177 K HN 0.000 nan 8.250 nan 0.000 0.543