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 2aqt_1_B DATA FIRST_RESID 32 DATA SEQUENCE ASIEVKVQQL DPVNGNKDVG TVTITESNYG LVFTPDLQGL SEGLHGFHIH DATA SEQUENCE ENPScEPKEQ EGQLTAGLGA GGHWDPKGAK QHGYPWQDDA HLGDLPALTV DATA SEQUENCE LHDGTATNPV LAPRLKHLDD VRGHSIMIHT 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 32 A HA 0.000 nan 4.320 nan 0.000 0.244 32 A C 0.000 177.575 177.584 -0.015 0.000 1.274 32 A CA 0.000 52.034 52.037 -0.006 0.000 0.836 32 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 33 S N 0.962 116.651 115.700 -0.018 0.000 2.615 33 S HA 0.894 5.364 4.470 0.000 0.000 0.269 33 S C -1.065 173.517 174.600 -0.030 0.000 1.161 33 S CA -0.778 57.403 58.200 -0.031 0.000 0.817 33 S CB 1.313 64.497 63.200 -0.026 0.000 1.131 33 S HN 0.936 nan 8.310 nan 0.000 0.467 34 I N 1.037 121.582 120.570 -0.041 0.000 2.468 34 I HA 0.395 4.565 4.170 0.000 0.000 0.285 34 I C -0.557 175.547 176.117 -0.021 0.000 1.039 34 I CA -0.236 61.045 61.300 -0.031 0.000 1.074 34 I CB 1.918 39.894 38.000 -0.040 0.000 1.228 34 I HN 0.819 nan 8.210 nan 0.000 0.436 35 E N 6.461 126.657 120.200 -0.008 0.000 2.115 35 E HA 0.433 4.783 4.350 0.000 0.000 0.282 35 E C -1.401 175.207 176.600 0.013 0.000 0.987 35 E CA -0.544 55.859 56.400 0.006 0.000 0.797 35 E CB 1.446 31.148 29.700 0.005 0.000 1.086 35 E HN 0.336 nan 8.360 nan 0.000 0.397 36 V N 5.660 125.594 119.914 0.032 0.000 2.394 36 V HA 0.202 4.322 4.120 0.000 0.000 0.282 36 V C 0.172 176.289 176.094 0.038 0.000 1.031 36 V CA -0.698 61.626 62.300 0.039 0.000 0.881 36 V CB 1.340 33.206 31.823 0.070 0.000 0.982 36 V HN 0.619 nan 8.190 nan 0.000 0.451 37 K N 4.155 124.568 120.400 0.021 0.000 2.297 37 K HA 0.519 4.839 4.320 0.000 0.000 0.286 37 K C -1.015 175.594 176.600 0.015 0.000 1.053 37 K CA -0.284 56.012 56.287 0.014 0.000 0.940 37 K CB 1.077 33.580 32.500 0.004 0.000 1.019 37 K HN 0.514 nan 8.250 nan 0.000 0.475 38 V N 4.754 124.677 119.914 0.015 0.000 2.513 38 V HA 0.304 4.424 4.120 0.000 0.000 0.299 38 V C -0.561 175.527 176.094 -0.010 0.000 1.035 38 V CA -0.763 61.542 62.300 0.010 0.000 0.889 38 V CB 1.661 33.499 31.823 0.025 0.000 0.988 38 V HN 0.837 nan 8.190 nan 0.000 0.440 39 Q N 2.245 122.033 119.800 -0.020 0.000 2.397 39 Q HA 0.444 4.784 4.340 0.000 0.000 0.275 39 Q C -0.899 175.077 176.000 -0.041 0.000 1.090 39 Q CA -0.691 55.095 55.803 -0.028 0.000 0.809 39 Q CB 2.861 31.584 28.738 -0.025 0.000 1.362 39 Q HN 0.748 nan 8.270 nan 0.000 0.431 40 Q N 2.503 122.277 119.800 -0.043 0.000 2.314 40 Q HA 0.211 4.551 4.340 0.000 0.000 0.258 40 Q C -1.108 174.866 176.000 -0.044 0.000 0.954 40 Q CA -0.135 55.637 55.803 -0.051 0.000 0.890 40 Q CB 0.605 29.315 28.738 -0.048 0.000 1.210 40 Q HN 0.596 nan 8.270 nan 0.000 0.410 41 L N 3.903 125.096 121.223 -0.050 0.000 2.319 41 L HA 0.242 4.582 4.340 0.000 0.000 0.280 41 L C -0.092 176.758 176.870 -0.032 0.000 1.099 41 L CA -0.050 54.764 54.840 -0.043 0.000 0.828 41 L CB 0.632 42.659 42.059 -0.054 0.000 1.150 41 L HN 0.643 nan 8.230 nan 0.000 0.442 42 D N 5.119 125.503 120.400 -0.026 0.000 2.328 42 D HA 0.252 4.892 4.640 0.000 0.000 0.243 42 D C -2.087 174.203 176.300 -0.016 0.000 1.324 42 D CA -1.551 52.437 54.000 -0.019 0.000 0.966 42 D CB 1.950 42.739 40.800 -0.018 0.000 1.324 42 D HN 0.110 nan 8.370 nan 0.000 0.549 43 P HA -0.070 nan 4.420 nan 0.000 0.225 43 P C 1.343 178.637 177.300 -0.009 0.000 1.148 43 P CA 0.476 63.569 63.100 -0.012 0.000 0.779 43 P CB 0.705 32.399 31.700 -0.010 0.000 0.780 44 V N -0.608 119.300 119.914 -0.009 0.000 2.341 44 V HA -0.067 4.053 4.120 0.000 0.000 0.240 44 V C 1.407 177.496 176.094 -0.008 0.000 1.035 44 V CA 1.863 64.158 62.300 -0.007 0.000 1.033 44 V CB -1.076 30.744 31.823 -0.006 0.000 0.678 44 V HN 0.075 nan 8.190 nan 0.000 0.464 45 N N -0.157 118.538 118.700 -0.009 0.000 2.236 45 N HA 0.440 5.180 4.740 0.000 0.000 0.196 45 N C 0.432 175.936 175.510 -0.010 0.000 1.114 45 N CA 0.707 53.752 53.050 -0.009 0.000 0.859 45 N CB 1.000 39.482 38.487 -0.009 0.000 0.982 45 N HN 0.562 nan 8.380 nan 0.000 0.493 46 G N 0.635 109.428 108.800 -0.012 0.000 2.674 46 G HA2 -0.180 3.780 3.960 0.000 0.000 0.686 46 G HA3 -0.180 3.780 3.960 0.000 0.000 0.686 46 G C -1.327 173.564 174.900 -0.016 0.000 1.195 46 G CA -1.066 44.026 45.100 -0.013 0.000 0.776 46 G HN 0.042 nan 8.290 nan 0.000 0.654 47 N N 1.029 119.718 118.700 -0.018 0.000 2.453 47 N HA 0.405 5.146 4.740 0.000 0.000 0.253 47 N C 0.039 175.537 175.510 -0.020 0.000 1.252 47 N CA 0.194 53.231 53.050 -0.022 0.000 0.917 47 N CB 0.770 39.243 38.487 -0.024 0.000 1.117 47 N HN 0.521 nan 8.380 nan 0.000 0.442 48 K N 1.239 121.625 120.400 -0.023 0.000 2.397 48 K HA 0.289 4.609 4.320 0.000 0.000 0.253 48 K C -1.092 175.494 176.600 -0.023 0.000 0.932 48 K CA -0.751 55.523 56.287 -0.021 0.000 0.795 48 K CB 1.713 34.200 32.500 -0.022 0.000 1.159 48 K HN 0.375 nan 8.250 nan 0.000 0.424 49 D N 1.626 122.015 120.400 -0.019 0.000 2.455 49 D HA 0.018 4.658 4.640 0.000 0.000 0.241 49 D C 1.064 177.351 176.300 -0.022 0.000 1.138 49 D CA 0.122 54.111 54.000 -0.018 0.000 0.877 49 D CB 0.937 41.729 40.800 -0.013 0.000 1.187 49 D HN 0.328 nan 8.370 nan 0.000 0.451 50 V N -0.959 118.941 119.914 -0.024 0.000 3.337 50 V HA 0.615 4.735 4.120 0.000 0.000 0.307 50 V C 0.713 176.792 176.094 -0.026 0.000 1.505 50 V CA 0.455 62.736 62.300 -0.031 0.000 1.072 50 V CB 0.076 31.870 31.823 -0.047 0.000 0.929 50 V HN 0.786 nan 8.190 nan 0.000 0.455 51 G N 0.932 109.723 108.800 -0.015 0.000 2.265 51 G HA2 0.363 4.323 3.960 0.000 0.000 0.246 51 G HA3 0.363 4.323 3.960 0.000 0.000 0.246 51 G C -0.292 174.611 174.900 0.006 0.000 1.299 51 G CA 0.461 45.557 45.100 -0.007 0.000 1.117 51 G HN 1.464 nan 8.290 nan 0.000 0.485 52 T N -3.345 111.219 114.554 0.016 0.000 2.812 52 T HA 0.776 5.127 4.350 0.000 0.000 0.294 52 T C -1.265 173.472 174.700 0.061 0.000 1.159 52 T CA -0.300 61.821 62.100 0.035 0.000 1.008 52 T CB 2.085 70.969 68.868 0.028 0.000 1.289 52 T HN 1.608 nan 8.240 nan 0.000 0.514 53 V N 1.307 121.279 119.914 0.096 0.000 2.569 53 V HA 0.541 4.661 4.120 0.000 0.000 0.301 53 V C -0.340 175.825 176.094 0.119 0.000 1.044 53 V CA -0.653 61.743 62.300 0.159 0.000 0.874 53 V CB 1.950 33.949 31.823 0.294 0.000 1.002 53 V HN 1.162 nan 8.190 nan 0.000 0.424 54 T N 6.491 121.096 114.554 0.085 0.000 2.767 54 T HA 0.650 5.000 4.350 0.000 0.000 0.284 54 T C -0.162 174.511 174.700 -0.044 0.000 0.973 54 T CA -0.100 62.013 62.100 0.021 0.000 0.996 54 T CB 0.768 69.644 68.868 0.014 0.000 0.927 54 T HN 0.399 nan 8.240 nan 0.000 0.456 55 I N 3.872 124.364 120.570 -0.130 0.000 2.354 55 I HA 0.482 4.652 4.170 0.000 0.000 0.292 55 I C 0.696 176.693 176.117 -0.199 0.000 0.989 55 I CA -0.678 60.430 61.300 -0.320 0.000 1.188 55 I CB 1.532 39.269 38.000 -0.438 0.000 1.342 55 I HN 0.665 nan 8.210 nan 0.000 0.457 56 T N 1.186 115.625 114.554 -0.191 0.000 2.887 56 T HA 0.541 4.891 4.350 0.000 0.000 0.292 56 T C -0.686 173.958 174.700 -0.094 0.000 1.087 56 T CA -1.068 60.972 62.100 -0.101 0.000 1.009 56 T CB 1.975 70.813 68.868 -0.051 0.000 1.203 56 T HN 0.489 nan 8.240 nan 0.000 0.518 57 E N 0.830 120.998 120.200 -0.054 0.000 2.179 57 E HA 0.591 4.941 4.350 0.000 0.000 0.275 57 E C -0.307 176.280 176.600 -0.023 0.000 0.945 57 E CA -0.876 55.496 56.400 -0.047 0.000 0.792 57 E CB 1.752 31.422 29.700 -0.050 0.000 1.125 57 E HN 0.794 nan 8.360 nan 0.000 0.397 58 S N 1.818 117.513 115.700 -0.009 0.000 2.715 58 S HA 0.305 4.775 4.470 0.000 0.000 0.307 58 S C 0.430 175.007 174.600 -0.038 0.000 1.119 58 S CA -0.901 57.312 58.200 0.022 0.000 0.937 58 S CB 1.093 64.355 63.200 0.102 0.000 1.150 58 S HN 0.422 nan 8.310 nan 0.000 0.521 59 N N -0.202 118.450 118.700 -0.081 0.000 2.571 59 N HA 0.069 4.809 4.740 0.000 0.000 0.189 59 N C -0.380 174.747 175.510 -0.639 0.000 1.154 59 N CA 0.736 53.586 53.050 -0.333 0.000 0.907 59 N CB -0.376 37.870 38.487 -0.401 0.000 0.977 59 N HN 0.659 nan 8.380 nan 0.000 0.449 60 Y N -0.802 119.500 120.300 0.003 0.000 2.588 60 Y HA 0.420 4.970 4.550 0.000 0.000 0.247 60 Y C 1.352 177.271 175.900 0.031 0.000 1.157 60 Y CA -0.166 57.944 58.100 0.017 0.000 1.215 60 Y CB 0.906 39.381 38.460 0.025 0.000 1.245 60 Y HN -0.034 nan 8.280 nan 0.000 0.534 61 G N -0.086 108.763 108.800 0.082 0.000 2.354 61 G HA2 -0.020 3.940 3.960 0.000 0.000 0.582 61 G HA3 -0.020 3.940 3.960 0.000 0.000 0.582 61 G C -1.459 173.488 174.900 0.078 0.000 1.316 61 G CA -1.292 43.857 45.100 0.082 0.000 0.995 61 G HN -0.008 nan 8.290 nan 0.000 0.573 62 L N 0.015 121.294 121.223 0.094 0.000 2.416 62 L HA 0.481 4.821 4.340 0.000 0.000 0.272 62 L C 0.460 177.378 176.870 0.080 0.000 1.161 62 L CA -0.672 54.182 54.840 0.024 0.000 0.845 62 L CB 1.092 43.139 42.059 -0.019 0.000 1.119 62 L HN 0.371 nan 8.230 nan 0.000 0.464 63 V N 3.697 123.586 119.914 -0.042 0.000 2.398 63 V HA 0.329 4.449 4.120 0.000 0.000 0.286 63 V C -0.417 175.635 176.094 -0.071 0.000 1.026 63 V CA -0.385 61.955 62.300 0.067 0.000 0.868 63 V CB 1.414 33.276 31.823 0.065 0.000 0.982 63 V HN 0.342 nan 8.190 nan 0.000 0.443 64 F N 2.277 122.317 119.950 0.150 0.000 2.361 64 F HA 0.452 4.979 4.527 0.000 0.000 0.364 64 F C 0.795 176.693 175.800 0.162 0.000 1.117 64 F CA -0.408 57.705 58.000 0.187 0.000 1.071 64 F CB 1.531 40.722 39.000 0.318 0.000 1.188 64 F HN 0.329 nan 8.300 nan 0.000 0.464 65 T N 5.920 120.600 114.554 0.210 0.000 2.801 65 T HA 0.318 4.668 4.350 0.000 0.000 0.306 65 T C -2.533 172.241 174.700 0.123 0.000 1.020 65 T CA -1.425 60.758 62.100 0.139 0.000 0.948 65 T CB 0.959 69.874 68.868 0.077 0.000 0.962 65 T HN 0.217 nan 8.240 nan 0.000 0.465 66 P HA 0.437 nan 4.420 nan 0.000 0.279 66 P C -0.821 176.492 177.300 0.022 0.000 1.252 66 P CA -0.398 62.730 63.100 0.047 0.000 0.811 66 P CB 1.116 32.794 31.700 -0.037 0.000 1.035 67 D N 1.628 122.035 120.400 0.013 0.000 2.714 67 D HA 0.333 4.973 4.640 0.000 0.000 0.264 67 D C -0.941 175.354 176.300 -0.008 0.000 1.231 67 D CA -0.116 53.886 54.000 0.004 0.000 0.802 67 D CB -0.517 40.290 40.800 0.012 0.000 1.319 67 D HN 0.172 nan 8.370 nan 0.000 0.528 68 L N 1.038 122.245 121.223 -0.027 0.000 2.313 68 L HA 0.687 5.027 4.340 0.000 0.000 0.268 68 L C 0.144 176.988 176.870 -0.045 0.000 1.010 68 L CA -0.835 53.980 54.840 -0.041 0.000 0.814 68 L CB 1.905 43.921 42.059 -0.071 0.000 1.304 68 L HN 0.218 nan 8.230 nan 0.000 0.441 69 Q N -0.594 119.177 119.800 -0.049 0.000 2.630 69 Q HA 0.548 4.888 4.340 0.000 0.000 0.295 69 Q C 0.040 176.007 176.000 -0.054 0.000 0.944 69 Q CA -0.407 55.368 55.803 -0.046 0.000 0.766 69 Q CB 1.863 30.584 28.738 -0.030 0.000 1.471 69 Q HN 0.761 nan 8.270 nan 0.000 0.416 70 G N 0.174 108.943 108.800 -0.051 0.000 2.143 70 G HA2 -0.217 3.743 3.960 0.000 0.000 0.248 70 G HA3 -0.217 3.743 3.960 0.000 0.000 0.248 70 G C -0.325 174.534 174.900 -0.068 0.000 0.991 70 G CA 0.518 45.586 45.100 -0.052 0.000 0.689 70 G HN 0.404 nan 8.290 nan 0.000 0.522 71 L N 0.818 121.988 121.223 -0.088 0.000 2.358 71 L HA 0.679 5.019 4.340 0.000 0.000 0.268 71 L C 1.252 178.080 176.870 -0.070 0.000 1.032 71 L CA -0.509 54.258 54.840 -0.122 0.000 0.805 71 L CB 1.649 43.569 42.059 -0.231 0.000 1.253 71 L HN 0.345 nan 8.230 nan 0.000 0.452 72 S N -0.474 115.214 115.700 -0.021 0.000 2.548 72 S HA 0.155 4.625 4.470 0.000 0.000 0.277 72 S C -0.194 174.499 174.600 0.154 0.000 1.315 72 S CA -0.889 57.346 58.200 0.059 0.000 1.050 72 S CB 0.679 63.942 63.200 0.105 0.000 0.918 72 S HN 0.640 nan 8.310 nan 0.000 0.497 73 E N 1.909 122.142 120.200 0.055 0.000 2.415 73 E HA 0.480 4.830 4.350 0.000 0.000 0.262 73 E C 0.603 177.254 176.600 0.085 0.000 1.038 73 E CA -0.410 56.029 56.400 0.064 0.000 0.921 73 E CB -0.056 29.645 29.700 0.001 0.000 0.950 73 E HN 1.216 nan 8.360 nan 0.000 0.438 74 G N 1.228 110.072 108.800 0.073 0.000 2.331 74 G HA2 -0.011 3.949 3.960 0.000 0.000 0.402 74 G HA3 -0.011 3.949 3.960 0.000 0.000 0.402 74 G C -1.105 173.778 174.900 -0.028 0.000 1.275 74 G CA -0.693 44.396 45.100 -0.019 0.000 1.003 74 G HN 0.529 nan 8.290 nan 0.000 0.500 75 L N 1.310 122.460 121.223 -0.122 0.000 2.326 75 L HA 0.559 4.899 4.340 0.000 0.000 0.278 75 L C 0.154 176.875 176.870 -0.249 0.000 1.092 75 L CA -0.725 54.066 54.840 -0.082 0.000 0.810 75 L CB 1.155 43.188 42.059 -0.043 0.000 1.153 75 L HN 0.543 nan 8.230 nan 0.000 0.439 76 H N 1.753 120.807 119.070 -0.026 0.000 2.589 76 H HA 0.234 4.791 4.556 0.000 0.000 0.351 76 H C 0.016 175.344 175.328 -0.000 0.000 1.074 76 H CA -0.702 55.338 56.048 -0.013 0.000 1.203 76 H CB 2.071 31.811 29.762 -0.037 0.000 1.558 76 H HN 0.757 nan 8.280 nan 0.000 0.522 77 G N 1.701 110.579 108.800 0.129 0.000 2.321 77 G HA2 0.116 4.076 3.960 0.000 0.000 0.237 77 G HA3 0.116 4.076 3.960 0.000 0.000 0.237 77 G C -0.929 173.958 174.900 -0.023 0.000 1.282 77 G CA 0.248 45.364 45.100 0.027 0.000 0.886 77 G HN 0.367 nan 8.290 nan 0.000 0.528 78 F N 3.020 122.633 119.950 -0.562 0.000 2.745 78 F HA 0.467 4.994 4.527 0.000 0.000 0.343 78 F C -0.563 174.917 175.800 -0.534 0.000 1.196 78 F CA -1.157 56.581 58.000 -0.436 0.000 1.021 78 F CB 1.006 39.898 39.000 -0.181 0.000 1.297 78 F HN 0.673 nan 8.300 nan 0.000 0.486 79 H N 4.512 123.519 119.070 -0.106 0.000 2.980 79 H HA 0.619 5.175 4.556 0.000 0.000 0.367 79 H C -0.860 174.375 175.328 -0.155 0.000 1.206 79 H CA -1.150 54.763 56.048 -0.225 0.000 1.126 79 H CB 1.980 31.538 29.762 -0.340 0.000 1.838 79 H HN 0.363 nan 8.280 nan 0.000 0.552 80 I N 2.471 123.030 120.570 -0.019 0.000 2.365 80 I HA 0.153 4.324 4.170 0.000 0.000 0.291 80 I C 0.161 176.364 176.117 0.144 0.000 1.004 80 I CA -0.161 61.157 61.300 0.031 0.000 1.311 80 I CB 0.451 38.461 38.000 0.017 0.000 1.401 80 I HN 0.488 nan 8.210 nan 0.000 0.491 81 H N 4.877 123.959 119.070 0.020 0.000 2.544 81 H HA 0.224 4.780 4.556 0.000 0.000 0.342 81 H C 0.413 175.784 175.328 0.072 0.000 1.185 81 H CA -0.715 55.386 56.048 0.087 0.000 1.264 81 H CB 1.766 31.581 29.762 0.090 0.000 1.607 81 H HN 0.614 nan 8.280 nan 0.000 0.550 82 E N 1.050 121.385 120.200 0.225 0.000 2.035 82 E HA -0.176 4.174 4.350 0.000 0.000 0.204 82 E C -0.073 176.674 176.600 0.244 0.000 1.025 82 E CA 1.082 57.630 56.400 0.247 0.000 0.835 82 E CB 0.000 29.828 29.700 0.213 0.000 0.764 82 E HN 0.464 nan 8.360 nan 0.000 0.457 83 N N 1.427 120.223 118.700 0.160 0.000 2.509 83 N HA 0.134 4.874 4.740 0.000 0.000 0.287 83 N C -2.348 173.181 175.510 0.033 0.000 1.121 83 N CA -1.621 51.478 53.050 0.081 0.000 0.977 83 N CB 0.785 39.309 38.487 0.062 0.000 1.167 83 N HN -0.007 nan 8.380 nan 0.000 0.476 84 P HA 0.079 nan 4.420 nan 0.000 0.220 84 P C -0.754 176.529 177.300 -0.028 0.000 1.806 84 P CA 0.100 63.170 63.100 -0.050 0.000 0.976 84 P CB -0.041 31.599 31.700 -0.100 0.000 1.952 85 S N 0.420 116.113 115.700 -0.012 0.000 2.543 85 S HA 0.344 4.814 4.470 0.000 0.000 0.271 85 S C 0.094 174.683 174.600 -0.019 0.000 1.148 85 S CA -0.420 57.772 58.200 -0.013 0.000 0.914 85 S CB 0.709 63.907 63.200 -0.005 0.000 1.096 85 S HN 0.229 nan 8.310 nan 0.000 0.471 86 c N 3.184 121.768 118.600 -0.027 0.000 3.125 86 c HA 0.426 4.996 4.570 0.000 0.000 0.284 86 c C 0.561 174.629 174.090 -0.036 0.000 1.386 86 c CA -0.448 55.856 56.329 -0.042 0.000 1.763 86 c CB -1.118 41.365 42.510 -0.045 0.000 2.377 86 c HN 0.731 nan 8.230 nan 0.000 0.620 87 E N 3.028 123.214 120.200 -0.023 0.000 2.374 87 E HA 0.239 4.589 4.350 0.000 0.000 0.260 87 E C -2.060 174.531 176.600 -0.015 0.000 1.101 87 E CA -1.494 54.896 56.400 -0.018 0.000 0.907 87 E CB 0.329 30.022 29.700 -0.012 0.000 1.014 87 E HN 0.257 nan 8.360 nan 0.000 0.427 88 P HA 0.266 nan 4.420 nan 0.000 0.279 88 P C -0.798 176.501 177.300 -0.001 0.000 1.282 88 P CA -0.402 62.693 63.100 -0.008 0.000 0.788 88 P CB 0.935 32.630 31.700 -0.008 0.000 1.139 89 K N -0.509 119.893 120.400 0.003 0.000 2.542 89 K HA 0.232 4.552 4.320 0.000 0.000 0.259 89 K C -0.667 175.938 176.600 0.007 0.000 0.932 89 K CA -0.503 55.788 56.287 0.007 0.000 0.820 89 K CB 1.412 33.920 32.500 0.013 0.000 1.345 89 K HN 0.227 nan 8.250 nan 0.000 0.432 90 E N 2.475 122.679 120.200 0.007 0.000 2.366 90 E HA -0.017 4.334 4.350 0.000 0.000 0.266 90 E C -1.018 175.587 176.600 0.008 0.000 1.015 90 E CA 0.455 56.858 56.400 0.006 0.000 0.906 90 E CB 1.237 30.940 29.700 0.005 0.000 0.979 90 E HN 0.401 nan 8.360 nan 0.000 0.443 91 Q N 2.993 122.797 119.800 0.008 0.000 2.374 91 Q HA 0.088 4.428 4.340 0.000 0.000 0.250 91 Q C -1.113 174.892 176.000 0.008 0.000 0.918 91 Q CA -0.133 55.675 55.803 0.009 0.000 0.778 91 Q CB 0.675 29.421 28.738 0.012 0.000 1.328 91 Q HN 0.556 nan 8.270 nan 0.000 0.445 92 E N 2.190 122.394 120.200 0.006 0.000 2.340 92 E HA -0.288 4.062 4.350 0.000 0.000 0.240 92 E C 0.519 177.122 176.600 0.004 0.000 1.154 92 E CA 0.603 57.007 56.400 0.005 0.000 0.717 92 E CB -1.421 28.282 29.700 0.005 0.000 1.250 92 E HN 1.179 nan 8.360 nan 0.000 0.386 93 G N -0.501 108.301 108.800 0.004 0.000 2.245 93 G HA2 -0.387 3.573 3.960 0.000 0.000 0.264 93 G HA3 -0.387 3.573 3.960 0.000 0.000 0.264 93 G C 0.217 175.119 174.900 0.003 0.000 0.985 93 G CA 0.967 46.069 45.100 0.003 0.000 0.625 93 G HN 0.301 nan 8.290 nan 0.000 0.536 94 Q N -0.633 119.170 119.800 0.004 0.000 2.274 94 Q HA 0.738 5.078 4.340 0.000 0.000 0.260 94 Q C -0.242 175.761 176.000 0.004 0.000 0.974 94 Q CA -0.954 54.851 55.803 0.004 0.000 0.876 94 Q CB 1.398 30.139 28.738 0.005 0.000 1.297 94 Q HN 0.244 nan 8.270 nan 0.000 0.446 95 L N 3.042 124.267 121.223 0.002 0.000 2.462 95 L HA 0.274 4.614 4.340 0.000 0.000 0.283 95 L C -0.655 176.216 176.870 0.002 0.000 1.166 95 L CA 0.692 55.532 54.840 0.001 0.000 0.964 95 L CB -0.116 41.943 42.059 -0.001 0.000 1.294 95 L HN 0.571 nan 8.230 nan 0.000 0.449 96 T N 4.592 119.149 114.554 0.004 0.000 2.779 96 T HA 0.440 4.790 4.350 0.000 0.000 0.296 96 T C 0.553 175.253 174.700 0.000 0.000 0.938 96 T CA -0.203 61.901 62.100 0.006 0.000 1.119 96 T CB 0.661 69.537 68.868 0.014 0.000 0.891 96 T HN 0.769 nan 8.240 nan 0.000 0.526 97 A N 2.894 125.710 122.820 -0.006 0.000 2.548 97 A HA 0.473 4.793 4.320 0.000 0.000 0.247 97 A C 1.678 179.244 177.584 -0.031 0.000 1.067 97 A CA 0.232 52.257 52.037 -0.020 0.000 0.757 97 A CB -0.850 18.135 19.000 -0.025 0.000 0.996 97 A HN 1.589 nan 8.150 nan 0.000 0.504 98 G N 1.506 110.281 108.800 -0.042 0.000 2.196 98 G HA2 -0.293 3.667 3.960 0.000 0.000 0.268 98 G HA3 -0.293 3.667 3.960 0.000 0.000 0.268 98 G C 0.783 175.662 174.900 -0.036 0.000 0.975 98 G CA 0.642 45.704 45.100 -0.063 0.000 0.648 98 G HN 0.819 nan 8.290 nan 0.000 0.538 99 L N 0.368 121.590 121.223 -0.003 0.000 2.265 99 L HA 0.024 4.364 4.340 0.000 0.000 0.215 99 L C 2.968 179.857 176.870 0.032 0.000 1.117 99 L CA 1.281 56.137 54.840 0.027 0.000 0.782 99 L CB -0.568 41.508 42.059 0.028 0.000 0.914 99 L HN 0.388 nan 8.230 nan 0.000 0.441 100 G N -0.402 108.406 108.800 0.014 0.000 2.470 100 G HA2 -0.224 3.736 3.960 0.000 0.000 0.220 100 G HA3 -0.224 3.736 3.960 0.000 0.000 0.220 100 G C 1.637 176.556 174.900 0.032 0.000 1.121 100 G CA 0.723 45.834 45.100 0.018 0.000 0.766 100 G HN 0.485 nan 8.290 nan 0.000 0.553 101 A N -0.302 122.538 122.820 0.033 0.000 2.167 101 A HA 0.494 4.814 4.320 0.000 0.000 0.214 101 A C 1.758 179.440 177.584 0.164 0.000 1.151 101 A CA 1.421 53.499 52.037 0.070 0.000 0.735 101 A CB -0.561 18.437 19.000 -0.004 0.000 0.802 101 A HN 1.739 nan 8.150 nan 0.000 0.467 102 G N -1.948 106.946 108.800 0.156 0.000 2.642 102 G HA2 0.208 4.168 3.960 0.000 0.000 0.231 102 G HA3 0.208 4.168 3.960 0.000 0.000 0.231 102 G C 0.526 175.592 174.900 0.277 0.000 1.338 102 G CA -0.255 44.946 45.100 0.168 0.000 0.883 102 G HN 1.375 nan 8.290 nan 0.000 0.570 103 G N -1.997 106.887 108.800 0.140 0.000 2.525 103 G HA2 0.567 4.528 3.960 0.000 0.000 0.287 103 G HA3 0.567 4.528 3.960 0.000 0.000 0.287 103 G C 0.092 174.890 174.900 -0.170 0.000 1.350 103 G CA -0.081 45.037 45.100 0.031 0.000 1.039 103 G HN 0.897 nan 8.290 nan 0.000 0.513 104 H N -0.954 117.771 119.070 -0.575 0.000 2.964 104 H HA -0.022 4.534 4.556 0.000 0.000 0.328 104 H C -0.337 174.791 175.328 -0.333 0.000 1.030 104 H CA -0.651 55.015 56.048 -0.637 0.000 1.445 104 H CB 0.783 30.174 29.762 -0.620 0.000 1.449 104 H HN 0.449 nan 8.280 nan 0.000 0.581 105 W N 4.952 126.107 121.300 -0.241 0.000 2.417 105 W HA -0.059 4.601 4.660 -0.000 0.000 0.332 105 W C -0.200 176.228 176.519 -0.152 0.000 1.413 105 W CA -0.181 57.050 57.345 -0.190 0.000 1.299 105 W CB -0.088 29.227 29.460 -0.240 0.000 1.304 105 W HN 0.571 nan 8.180 nan 0.000 0.565 106 D N 8.084 128.298 120.400 -0.310 0.000 2.772 106 D HA 0.212 4.852 4.640 0.000 0.000 0.326 106 D C -1.214 174.863 176.300 -0.372 0.000 1.207 106 D CA -1.288 52.507 54.000 -0.341 0.000 0.777 106 D CB 0.762 41.452 40.800 -0.183 0.000 1.169 106 D HN 0.170 nan 8.370 nan 0.000 0.506 107 P HA -0.117 nan 4.420 nan 0.000 0.222 107 P C 0.596 177.756 177.300 -0.233 0.000 1.147 107 P CA 0.675 63.536 63.100 -0.397 0.000 0.790 107 P CB 0.404 31.768 31.700 -0.560 0.000 0.780 108 K N -0.827 119.426 120.400 -0.245 0.000 2.372 108 K HA 0.256 4.576 4.320 0.000 0.000 0.200 108 K C 0.913 177.458 176.600 -0.091 0.000 1.022 108 K CA 0.389 56.591 56.287 -0.141 0.000 1.125 108 K CB -0.062 32.355 32.500 -0.138 0.000 0.855 108 K HN 0.085 nan 8.250 nan 0.000 0.524 109 G N 1.803 110.550 108.800 -0.088 0.000 2.323 109 G HA2 -0.342 3.618 3.960 0.000 0.000 0.292 109 G HA3 -0.342 3.618 3.960 0.000 0.000 0.292 109 G C 0.813 175.700 174.900 -0.023 0.000 1.040 109 G CA 0.407 45.480 45.100 -0.045 0.000 0.942 109 G HN 0.398 nan 8.290 nan 0.000 0.506 110 A N -0.078 122.735 122.820 -0.011 0.000 1.969 110 A HA 0.278 4.598 4.320 0.000 0.000 0.218 110 A C 1.822 179.413 177.584 0.012 0.000 1.169 110 A CA 1.994 54.025 52.037 -0.011 0.000 0.635 110 A CB -0.277 18.705 19.000 -0.030 0.000 0.810 110 A HN 1.302 nan 8.150 nan 0.000 0.445 111 K N -1.038 119.413 120.400 0.085 0.000 3.035 111 K HA -0.217 4.103 4.320 0.000 0.000 0.262 111 K C -0.200 176.441 176.600 0.069 0.000 1.024 111 K CA 1.176 57.522 56.287 0.098 0.000 0.748 111 K CB -1.632 30.884 32.500 0.027 0.000 1.247 111 K HN 0.994 nan 8.250 nan 0.000 0.482 112 Q N -1.236 118.534 119.800 -0.050 0.000 2.503 112 Q HA 0.290 4.630 4.340 0.000 0.000 0.268 112 Q C -1.404 174.114 176.000 -0.803 0.000 0.982 112 Q CA -1.159 54.486 55.803 -0.263 0.000 0.907 112 Q CB 1.069 29.715 28.738 -0.152 0.000 1.467 112 Q HN 0.244 nan 8.270 nan 0.000 0.394 113 H N 0.700 119.347 119.070 -0.705 0.000 2.548 113 H HA 0.784 5.340 4.556 0.000 0.000 0.331 113 H C -0.226 174.892 175.328 -0.350 0.000 1.093 113 H CA 1.406 57.085 56.048 -0.614 0.000 1.367 113 H CB 1.487 31.073 29.762 -0.293 0.000 1.455 113 H HN 0.901 nan 8.280 nan 0.000 0.519 114 G N 2.563 110.865 108.800 -0.831 0.000 2.753 114 G HA2 0.186 4.146 3.960 0.000 0.000 0.303 114 G HA3 0.186 4.146 3.960 0.000 0.000 0.303 114 G C -1.523 172.962 174.900 -0.692 0.000 1.242 114 G CA -0.749 43.985 45.100 -0.610 0.000 0.810 114 G HN 0.483 nan 8.290 nan 0.000 0.515 115 Y N 0.432 120.381 120.300 -0.584 0.000 2.298 115 Y HA 0.348 4.898 4.550 -0.000 0.000 0.329 115 Y C -1.195 174.107 175.900 -0.997 0.000 1.293 115 Y CA -1.345 56.079 58.100 -1.127 0.000 1.388 115 Y CB 1.311 38.912 38.460 -1.432 0.000 1.309 115 Y HN 0.196 nan 8.280 nan 0.000 0.544 116 P HA -0.120 nan 4.420 nan 0.000 0.223 116 P C -0.021 177.180 177.300 -0.164 0.000 1.151 116 P CA 1.433 64.278 63.100 -0.426 0.000 0.787 116 P CB -0.023 31.521 31.700 -0.261 0.000 0.788 117 W N -0.860 120.433 121.300 -0.010 0.000 3.223 117 W HA 0.408 5.068 4.660 -0.000 0.000 0.389 117 W C 0.076 176.588 176.519 -0.012 0.000 1.118 117 W CA -0.597 56.739 57.345 -0.015 0.000 1.902 117 W CB -1.048 28.384 29.460 -0.047 0.000 1.094 117 W HN -0.122 nan 8.180 nan 0.000 0.666 118 Q N 1.759 121.527 119.800 -0.054 0.000 2.325 118 Q HA 0.109 4.449 4.340 0.000 0.000 0.262 118 Q C 0.682 176.665 176.000 -0.028 0.000 0.968 118 Q CA -0.319 55.477 55.803 -0.011 0.000 0.877 118 Q CB 1.312 30.022 28.738 -0.046 0.000 1.253 118 Q HN 0.042 nan 8.270 nan 0.000 0.448 119 D N 2.643 123.045 120.400 0.003 0.000 2.144 119 D HA -0.130 4.510 4.640 0.000 0.000 0.200 119 D C 0.035 176.311 176.300 -0.039 0.000 0.978 119 D CA 1.166 55.159 54.000 -0.012 0.000 0.833 119 D CB 0.300 41.102 40.800 0.004 0.000 0.961 119 D HN 0.677 nan 8.370 nan 0.000 0.470 120 D N 0.173 120.547 120.400 -0.044 0.000 3.168 120 D HA 0.380 5.021 4.640 0.000 0.000 0.255 120 D C -0.391 175.848 176.300 -0.102 0.000 1.314 120 D CA -0.472 53.492 54.000 -0.059 0.000 0.900 120 D CB 0.073 40.847 40.800 -0.043 0.000 1.072 120 D HN -0.026 nan 8.370 nan 0.000 0.487 121 A N 0.262 123.005 122.820 -0.128 0.000 2.515 121 A HA 0.502 4.822 4.320 0.000 0.000 0.296 121 A C -0.734 176.766 177.584 -0.141 0.000 1.094 121 A CA -0.998 50.906 52.037 -0.222 0.000 0.718 121 A CB 0.566 19.403 19.000 -0.271 0.000 1.307 121 A HN 0.422 nan 8.150 nan 0.000 0.408 122 H N 0.686 119.701 119.070 -0.092 0.000 3.167 122 H HA -0.027 4.529 4.556 0.000 0.000 0.306 122 H C 1.084 176.339 175.328 -0.121 0.000 0.965 122 H CA 0.108 56.105 56.048 -0.086 0.000 1.408 122 H CB 0.495 30.276 29.762 0.032 0.000 1.406 122 H HN 0.563 nan 8.280 nan 0.000 0.576 123 L N 3.832 124.999 121.223 -0.093 0.000 2.265 123 L HA -0.032 4.308 4.340 0.000 0.000 0.215 123 L C 2.194 179.067 176.870 0.006 0.000 1.117 123 L CA 1.779 56.528 54.840 -0.152 0.000 0.782 123 L CB -0.402 41.391 42.059 -0.443 0.000 0.914 123 L HN 0.811 nan 8.230 nan 0.000 0.441 124 G N -1.670 107.186 108.800 0.093 0.000 2.920 124 G HA2 -0.076 3.884 3.960 0.000 0.000 0.208 124 G HA3 -0.076 3.884 3.960 0.000 0.000 0.208 124 G C -0.038 174.915 174.900 0.088 0.000 1.159 124 G CA -0.182 45.039 45.100 0.202 0.000 0.784 124 G HN 0.306 nan 8.290 nan 0.000 0.535 125 D N 1.218 121.666 120.400 0.081 0.000 2.344 125 D HA 0.304 4.944 4.640 0.000 0.000 0.253 125 D C 0.616 176.934 176.300 0.028 0.000 1.255 125 D CA 0.228 54.284 54.000 0.092 0.000 0.894 125 D CB 1.150 41.919 40.800 -0.052 0.000 1.067 125 D HN 0.132 nan 8.370 nan 0.000 0.492 126 L N 3.092 124.339 121.223 0.039 0.000 2.400 126 L HA 0.498 4.838 4.340 0.000 0.000 0.264 126 L C -2.085 174.885 176.870 0.166 0.000 1.061 126 L CA -2.238 52.580 54.840 -0.036 0.000 0.799 126 L CB 0.648 42.481 42.059 -0.378 0.000 1.240 126 L HN 0.023 nan 8.230 nan 0.000 0.461 127 P HA 0.079 nan 4.420 nan 0.000 0.272 127 P C -0.820 176.682 177.300 0.336 0.000 1.223 127 P CA -0.262 63.012 63.100 0.289 0.000 0.784 127 P CB 0.581 32.454 31.700 0.289 0.000 0.923 128 A N 2.487 125.493 122.820 0.309 0.000 2.445 128 A HA 0.245 4.565 4.320 0.000 0.000 0.242 128 A C -0.162 177.475 177.584 0.089 0.000 1.075 128 A CA -0.030 52.113 52.037 0.177 0.000 0.777 128 A CB -0.531 18.537 19.000 0.113 0.000 1.013 128 A HN 0.593 nan 8.150 nan 0.000 0.493 129 L N 1.846 123.045 121.223 -0.039 0.000 2.326 129 L HA 0.491 4.831 4.340 0.000 0.000 0.278 129 L C 0.249 177.095 176.870 -0.040 0.000 1.092 129 L CA 0.594 55.313 54.840 -0.202 0.000 0.810 129 L CB 1.366 43.114 42.059 -0.518 0.000 1.153 129 L HN 0.633 nan 8.230 nan 0.000 0.439 130 T N 4.646 119.179 114.554 -0.034 0.000 2.758 130 T HA 0.503 4.853 4.350 0.000 0.000 0.285 130 T C -0.609 174.100 174.700 0.016 0.000 0.981 130 T CA -0.329 61.784 62.100 0.021 0.000 0.965 130 T CB 1.006 69.891 68.868 0.028 0.000 0.927 130 T HN 0.362 nan 8.240 nan 0.000 0.448 131 V N 5.758 125.713 119.914 0.068 0.000 2.384 131 V HA 0.399 4.519 4.120 0.000 0.000 0.287 131 V C 0.370 176.494 176.094 0.051 0.000 1.020 131 V CA -0.827 61.497 62.300 0.041 0.000 0.850 131 V CB 1.146 33.000 31.823 0.052 0.000 0.987 131 V HN 0.759 nan 8.190 nan 0.000 0.436 132 L N 2.660 123.905 121.223 0.036 0.000 2.475 132 L HA 0.277 4.617 4.340 0.000 0.000 0.250 132 L C 1.863 178.776 176.870 0.071 0.000 1.224 132 L CA -0.352 54.524 54.840 0.060 0.000 0.821 132 L CB 0.058 42.150 42.059 0.055 0.000 1.141 132 L HN 0.717 nan 8.230 nan 0.000 0.494 133 H N 0.607 119.685 119.070 0.013 0.000 2.426 133 H HA -0.194 4.362 4.556 0.000 0.000 0.298 133 H C 1.377 176.710 175.328 0.009 0.000 1.107 133 H CA 2.109 58.164 56.048 0.012 0.000 1.298 133 H CB 0.076 29.843 29.762 0.009 0.000 1.377 133 H HN 0.721 nan 8.280 nan 0.000 0.519 134 D N -1.230 119.207 120.400 0.062 0.000 2.336 134 D HA 0.072 4.712 4.640 0.000 0.000 0.229 134 D C 1.580 177.864 176.300 -0.027 0.000 1.061 134 D CA 0.695 54.703 54.000 0.013 0.000 0.875 134 D CB -0.627 40.199 40.800 0.043 0.000 0.904 134 D HN 0.523 nan 8.370 nan 0.000 0.525 135 G N 0.102 108.877 108.800 -0.041 0.000 2.162 135 G HA2 -0.271 3.689 3.960 0.000 0.000 0.260 135 G HA3 -0.271 3.689 3.960 0.000 0.000 0.260 135 G C 0.449 175.324 174.900 -0.042 0.000 0.976 135 G CA 0.696 45.768 45.100 -0.047 0.000 0.655 135 G HN 0.820 nan 8.290 nan 0.000 0.533 136 T N -2.119 112.421 114.554 -0.024 0.000 2.943 136 T HA 0.849 5.200 4.350 0.000 0.000 0.284 136 T C -0.111 174.571 174.700 -0.030 0.000 1.015 136 T CA 0.261 62.345 62.100 -0.027 0.000 1.042 136 T CB 2.426 71.287 68.868 -0.011 0.000 1.055 136 T HN 1.789 nan 8.240 nan 0.000 0.500 137 A N 1.516 124.311 122.820 -0.043 0.000 2.385 137 A HA 0.670 4.990 4.320 0.000 0.000 0.290 137 A C 0.619 178.181 177.584 -0.035 0.000 1.094 137 A CA -0.439 51.566 52.037 -0.053 0.000 0.729 137 A CB 0.997 19.933 19.000 -0.107 0.000 1.194 137 A HN 1.226 nan 8.150 nan 0.000 0.442 138 T N -1.619 112.926 114.554 -0.015 0.000 3.130 138 T HA 0.185 4.535 4.350 0.000 0.000 0.288 138 T C 0.174 174.884 174.700 0.016 0.000 0.936 138 T CA -0.115 61.986 62.100 0.002 0.000 0.897 138 T CB -0.497 68.376 68.868 0.008 0.000 1.178 138 T HN 0.578 nan 8.240 nan 0.000 0.543 139 N N 3.707 122.414 118.700 0.012 0.000 2.411 139 N HA 0.214 4.955 4.740 0.000 0.000 0.259 139 N C -2.571 172.971 175.510 0.052 0.000 1.103 139 N CA -1.205 51.863 53.050 0.031 0.000 0.954 139 N CB 1.355 39.859 38.487 0.029 0.000 1.085 139 N HN 0.220 nan 8.380 nan 0.000 0.485 140 P HA 0.088 nan 4.420 nan 0.000 0.274 140 P C -0.684 176.709 177.300 0.155 0.000 1.231 140 P CA -0.314 62.861 63.100 0.124 0.000 0.790 140 P CB 1.329 33.094 31.700 0.108 0.000 0.951 141 V N 0.321 120.377 119.914 0.237 0.000 2.876 141 V HA 0.619 4.739 4.120 0.000 0.000 0.312 141 V C -0.755 175.538 176.094 0.332 0.000 1.085 141 V CA -1.249 61.208 62.300 0.262 0.000 0.945 141 V CB 1.764 33.754 31.823 0.278 0.000 1.017 141 V HN 0.419 nan 8.190 nan 0.000 0.428 142 L N 3.453 124.847 121.223 0.285 0.000 2.322 142 L HA 0.938 5.278 4.340 0.000 0.000 0.279 142 L C 0.301 177.355 176.870 0.308 0.000 1.036 142 L CA -0.180 54.836 54.840 0.294 0.000 0.807 142 L CB 1.541 43.731 42.059 0.218 0.000 1.226 142 L HN 1.133 nan 8.230 nan 0.000 0.433 143 A N 6.663 129.683 122.820 0.334 0.000 2.644 143 A HA 0.548 4.868 4.320 0.000 0.000 0.343 143 A C -1.876 175.850 177.584 0.238 0.000 1.324 143 A CA -1.154 51.049 52.037 0.276 0.000 0.846 143 A CB -0.024 19.176 19.000 0.334 0.000 1.128 143 A HN 0.707 nan 8.150 nan 0.000 0.484 144 P HA -0.203 nan 4.420 nan 0.000 0.219 144 P C 1.012 178.401 177.300 0.148 0.000 1.146 144 P CA 1.095 64.312 63.100 0.194 0.000 0.808 144 P CB 0.237 32.066 31.700 0.214 0.000 0.779 145 R N -0.936 119.645 120.500 0.136 0.000 2.275 145 R HA 0.181 4.521 4.340 0.000 0.000 0.199 145 R C 0.881 177.245 176.300 0.106 0.000 0.989 145 R CA 0.115 56.273 56.100 0.097 0.000 1.016 145 R CB -0.211 30.126 30.300 0.062 0.000 0.918 145 R HN 0.274 nan 8.270 nan 0.000 0.473 146 L N 1.427 122.740 121.223 0.149 0.000 2.264 146 L HA 0.219 4.559 4.340 0.000 0.000 0.289 146 L C 0.821 177.753 176.870 0.104 0.000 1.044 146 L CA -0.403 54.545 54.840 0.180 0.000 0.807 146 L CB 1.388 43.613 42.059 0.276 0.000 1.192 146 L HN -0.137 nan 8.230 nan 0.000 0.425 147 K N 1.074 121.509 120.400 0.059 0.000 2.329 147 K HA 0.209 4.529 4.320 0.000 0.000 0.198 147 K C 0.050 176.420 176.600 -0.382 0.000 1.085 147 K CA 0.612 56.799 56.287 -0.167 0.000 0.961 147 K CB 0.390 32.748 32.500 -0.236 0.000 0.971 147 K HN 0.521 nan 8.250 nan 0.000 0.502 148 H N -0.359 118.755 119.070 0.074 0.000 2.637 148 H HA 0.297 4.853 4.556 0.000 0.000 0.363 148 H C 1.136 176.494 175.328 0.050 0.000 1.131 148 H CA -0.511 55.567 56.048 0.051 0.000 1.183 148 H CB 1.903 31.695 29.762 0.049 0.000 1.637 148 H HN -0.252 nan 8.280 nan 0.000 0.531 149 L N 0.436 121.733 121.223 0.123 0.000 2.013 149 L HA -0.221 4.119 4.340 0.000 0.000 0.212 149 L C 1.182 178.094 176.870 0.071 0.000 1.073 149 L CA 1.478 56.351 54.840 0.055 0.000 0.753 149 L CB -0.143 41.926 42.059 0.016 0.000 0.890 149 L HN 0.702 nan 8.230 nan 0.000 0.432 150 D N -0.147 120.305 120.400 0.088 0.000 2.221 150 D HA -0.180 4.460 4.640 0.000 0.000 0.204 150 D C 1.709 178.064 176.300 0.092 0.000 0.982 150 D CA 1.015 55.053 54.000 0.063 0.000 0.857 150 D CB -0.284 40.543 40.800 0.044 0.000 0.934 150 D HN 0.326 nan 8.370 nan 0.000 0.475 151 D N -0.306 120.190 120.400 0.160 0.000 2.178 151 D HA -0.108 4.533 4.640 0.000 0.000 0.201 151 D C 2.097 178.516 176.300 0.198 0.000 0.980 151 D CA 0.692 54.837 54.000 0.242 0.000 0.842 151 D CB 0.045 41.044 40.800 0.333 0.000 0.948 151 D HN 0.295 nan 8.370 nan 0.000 0.472 152 V N -2.010 117.962 119.914 0.097 0.000 3.647 152 V HA 0.210 4.330 4.120 0.000 0.000 0.279 152 V C 0.788 176.882 176.094 0.000 0.000 1.314 152 V CA -0.269 62.020 62.300 -0.018 0.000 1.125 152 V CB -0.354 31.489 31.823 0.034 0.000 0.907 152 V HN -0.118 nan 8.190 nan 0.000 0.434 153 R N 1.281 121.765 120.500 -0.026 0.000 2.643 153 R HA 0.480 4.820 4.340 0.000 0.000 0.270 153 R C 1.317 177.454 176.300 -0.272 0.000 1.061 153 R CA 0.758 56.800 56.100 -0.097 0.000 1.107 153 R CB 0.359 30.622 30.300 -0.063 0.000 0.999 153 R HN 0.646 nan 8.270 nan 0.000 0.460 154 G N 1.204 109.824 108.800 -0.300 0.000 2.136 154 G HA2 -0.214 3.746 3.960 0.000 0.000 0.242 154 G HA3 -0.214 3.746 3.960 0.000 0.000 0.242 154 G C -0.136 174.319 174.900 -0.743 0.000 0.989 154 G CA -0.139 44.686 45.100 -0.459 0.000 0.682 154 G HN 0.696 nan 8.290 nan 0.000 0.522 155 H N -0.600 118.342 119.070 -0.213 0.000 3.048 155 H HA 0.807 5.363 4.556 0.000 0.000 0.296 155 H C 0.252 175.493 175.328 -0.145 0.000 1.508 155 H CA 0.125 56.020 56.048 -0.254 0.000 1.250 155 H CB 1.465 30.903 29.762 -0.541 0.000 1.896 155 H HN 0.612 nan 8.280 nan 0.000 0.604 156 S N 0.063 115.792 115.700 0.048 0.000 2.634 156 S HA 0.614 5.084 4.470 0.000 0.000 0.296 156 S C -0.559 174.056 174.600 0.025 0.000 1.104 156 S CA -0.865 57.349 58.200 0.024 0.000 0.920 156 S CB 1.992 65.202 63.200 0.016 0.000 1.111 156 S HN 0.541 nan 8.310 nan 0.000 0.493 157 I N 1.513 122.083 120.570 -0.000 0.000 2.406 157 I HA 0.629 4.799 4.170 0.000 0.000 0.290 157 I C -1.371 174.717 176.117 -0.048 0.000 0.999 157 I CA -1.062 60.210 61.300 -0.046 0.000 1.124 157 I CB 1.695 39.685 38.000 -0.017 0.000 1.289 157 I HN 0.827 nan 8.210 nan 0.000 0.441 158 M N 8.449 128.006 119.600 -0.072 0.000 2.383 158 M HA 0.581 5.061 4.480 0.000 0.000 0.325 158 M C -1.588 174.690 176.300 -0.036 0.000 1.092 158 M CA -0.227 54.984 55.300 -0.148 0.000 0.961 158 M CB 1.648 34.002 32.600 -0.411 0.000 1.672 158 M HN 0.367 nan 8.290 nan 0.000 0.438 159 I N 4.613 125.132 120.570 -0.084 0.000 2.406 159 I HA 0.360 4.530 4.170 0.000 0.000 0.290 159 I C -0.331 175.699 176.117 -0.146 0.000 0.999 159 I CA -0.780 60.521 61.300 0.001 0.000 1.124 159 I CB 1.250 39.237 38.000 -0.020 0.000 1.289 159 I HN 0.591 nan 8.210 nan 0.000 0.441 160 H N 3.744 122.855 119.070 0.069 0.000 2.508 160 H HA 0.244 4.800 4.556 0.000 0.000 0.344 160 H C 0.658 176.107 175.328 0.201 0.000 1.192 160 H CA -0.392 55.720 56.048 0.106 0.000 1.290 160 H CB 1.762 31.598 29.762 0.122 0.000 1.571 160 H HN 0.542 nan 8.280 nan 0.000 0.555 161 T N 1.084 115.797 114.554 0.266 0.000 2.821 161 T HA -0.026 4.324 4.350 0.000 0.000 0.267 161 T C 1.302 176.104 174.700 0.170 0.000 1.046 161 T CA 1.027 63.273 62.100 0.244 0.000 1.139 161 T CB -0.108 68.839 68.868 0.131 0.000 0.871 161 T HN 0.676 nan 8.240 nan 0.000 0.454 162 G N -0.113 108.760 108.800 0.121 0.000 2.537 162 G HA2 0.577 4.537 3.960 0.000 0.000 0.297 162 G HA3 0.577 4.537 3.960 0.000 0.000 0.297 162 G C 0.488 175.358 174.900 -0.050 0.000 1.310 162 G CA -0.250 44.846 45.100 -0.006 0.000 1.027 162 G HN 0.369 nan 8.290 nan 0.000 0.505 163 G N -1.721 107.024 108.800 -0.091 0.000 2.666 163 G HA2 0.451 4.411 3.960 0.000 0.000 0.207 163 G HA3 0.451 4.411 3.960 0.000 0.000 0.207 163 G C -1.102 173.758 174.900 -0.067 0.000 1.481 163 G CA 0.068 45.113 45.100 -0.092 0.000 1.071 163 G HN 0.597 nan 8.290 nan 0.000 0.572 164 D N -0.893 119.442 120.400 -0.108 0.000 2.419 164 D HA 0.059 4.699 4.640 0.000 0.000 0.219 164 D C 0.034 176.141 176.300 -0.322 0.000 1.349 164 D CA -0.615 53.274 54.000 -0.185 0.000 0.964 164 D CB 0.528 41.212 40.800 -0.192 0.000 1.463 164 D HN 0.267 nan 8.370 nan 0.000 0.573 165 N N 2.736 121.302 118.700 -0.223 0.000 2.322 165 N HA -0.057 4.684 4.740 0.000 0.000 0.194 165 N C -0.173 175.185 175.510 -0.252 0.000 1.126 165 N CA 0.087 53.037 53.050 -0.167 0.000 0.845 165 N CB -0.305 38.130 38.487 -0.086 0.000 0.976 165 N HN 0.476 nan 8.380 nan 0.000 0.475 166 H N -0.934 118.007 119.070 -0.216 0.000 2.756 166 H HA -0.149 4.407 4.556 0.000 0.000 0.315 166 H C -0.694 174.309 175.328 -0.542 0.000 1.210 166 H CA 1.055 56.759 56.048 -0.574 0.000 1.150 166 H CB -1.874 27.132 29.762 -1.260 0.000 1.463 166 H HN 0.510 nan 8.280 nan 0.000 0.427 167 S N -0.957 114.696 115.700 -0.077 0.000 2.595 167 S HA 0.232 4.702 4.470 0.000 0.000 0.270 167 S C -0.099 174.528 174.600 0.044 0.000 1.145 167 S CA -0.666 57.508 58.200 -0.044 0.000 0.825 167 S CB 1.583 64.767 63.200 -0.027 0.000 1.107 167 S HN 0.175 nan 8.310 nan 0.000 0.461 168 D N 1.138 121.558 120.400 0.034 0.000 2.342 168 D HA 0.175 4.815 4.640 0.000 0.000 0.221 168 D C -0.285 176.055 176.300 0.068 0.000 1.101 168 D CA 0.452 54.463 54.000 0.018 0.000 0.837 168 D CB 0.047 40.845 40.800 -0.003 0.000 0.938 168 D HN 0.558 nan 8.370 nan 0.000 0.508 169 H N 0.060 119.111 119.070 -0.033 0.000 2.667 169 H HA 0.262 4.819 4.556 0.000 0.000 0.353 169 H C -2.092 173.224 175.328 -0.019 0.000 1.072 169 H CA -1.485 54.549 56.048 -0.024 0.000 1.214 169 H CB 2.350 32.103 29.762 -0.015 0.000 1.600 169 H HN -0.294 nan 8.280 nan 0.000 0.527 170 P HA 0.135 nan 4.420 nan 0.000 0.231 170 P C -0.306 176.952 177.300 -0.070 0.000 1.168 170 P CA 0.350 63.287 63.100 -0.272 0.000 0.779 170 P CB 0.568 32.095 31.700 -0.288 0.000 0.844 171 A N 1.842 124.610 122.820 -0.086 0.000 2.318 171 A HA 0.632 4.953 4.320 0.000 0.000 0.324 171 A C -2.592 174.954 177.584 -0.062 0.000 1.170 171 A CA -2.218 49.783 52.037 -0.061 0.000 0.810 171 A CB 0.734 19.691 19.000 -0.072 0.000 1.198 171 A HN -0.057 nan 8.150 nan 0.000 0.484 172 P HA 0.183 nan 4.420 nan 0.000 0.269 172 P C 0.223 177.420 177.300 -0.172 0.000 1.215 172 P CA 0.318 63.364 63.100 -0.089 0.000 0.780 172 P CB 0.497 32.151 31.700 -0.078 0.000 0.898 173 L N 0.507 121.577 121.223 -0.256 0.000 3.843 173 L HA -0.305 4.035 4.340 0.000 0.000 0.411 173 L C 1.286 177.800 176.870 -0.594 0.000 1.205 173 L CA 0.660 55.159 54.840 -0.568 0.000 0.945 173 L CB -2.657 39.083 42.059 -0.533 0.000 1.929 173 L HN 0.846 nan 8.230 nan 0.000 0.934 174 G N -1.632 107.019 108.800 -0.247 0.000 2.184 174 G HA2 -0.027 3.934 3.960 0.000 0.000 0.264 174 G HA3 -0.027 3.934 3.960 0.000 0.000 0.264 174 G C 1.105 175.930 174.900 -0.125 0.000 0.975 174 G CA 0.567 45.601 45.100 -0.109 0.000 0.642 174 G HN 1.962 nan 8.290 nan 0.000 0.536 175 G N -1.117 107.599 108.800 -0.140 0.000 2.149 175 G HA2 0.138 4.098 3.960 0.000 0.000 0.235 175 G HA3 0.138 4.098 3.960 0.000 0.000 0.235 175 G C 1.782 176.629 174.900 -0.089 0.000 1.018 175 G CA 1.051 46.090 45.100 -0.100 0.000 0.728 175 G HN 1.908 nan 8.290 nan 0.000 0.508 176 G N -0.246 108.471 108.800 -0.138 0.000 2.422 176 G HA2 0.429 4.390 3.960 0.000 0.000 0.218 176 G HA3 0.429 4.390 3.960 0.000 0.000 0.218 176 G C 1.862 176.772 174.900 0.016 0.000 1.140 176 G CA 1.745 46.771 45.100 -0.123 0.000 0.775 176 G HN 2.211 nan 8.290 nan 0.000 0.545 177 G N 0.111 108.915 108.800 0.006 0.000 2.552 177 G HA2 -0.183 3.777 3.960 0.000 0.000 0.265 177 G HA3 -0.183 3.777 3.960 0.000 0.000 0.265 177 G C -2.262 172.778 174.900 0.233 0.000 1.234 177 G CA -0.190 44.964 45.100 0.089 0.000 0.944 177 G HN 0.498 nan 8.290 nan 0.000 0.568 178 P HA 0.243 nan 4.420 nan 0.000 0.264 178 P C 0.049 177.435 177.300 0.143 0.000 1.179 178 P CA 0.382 63.567 63.100 0.142 0.000 0.763 178 P CB 0.224 31.970 31.700 0.076 0.000 0.806 179 R N 3.131 123.640 120.500 0.015 0.000 2.248 179 R HA 0.211 4.551 4.340 0.000 0.000 0.328 179 R C 1.073 177.297 176.300 -0.127 0.000 1.067 179 R CA -0.270 55.709 56.100 -0.202 0.000 0.924 179 R CB 0.409 30.585 30.300 -0.207 0.000 1.013 179 R HN 0.546 nan 8.270 nan 0.000 0.454 180 M N 1.624 121.141 119.600 -0.138 0.000 2.552 180 M HA 0.220 4.700 4.480 0.000 0.000 0.264 180 M C -0.215 176.025 176.300 -0.099 0.000 1.159 180 M CA 1.119 56.370 55.300 -0.082 0.000 1.176 180 M CB 0.589 33.164 32.600 -0.041 0.000 1.327 180 M HN 0.590 nan 8.290 nan 0.000 0.481 181 A N -0.555 122.190 122.820 -0.125 0.000 2.556 181 A HA 0.648 4.968 4.320 0.000 0.000 0.294 181 A C -1.339 176.184 177.584 -0.101 0.000 1.091 181 A CA -0.569 51.409 52.037 -0.098 0.000 0.704 181 A CB 1.374 20.320 19.000 -0.090 0.000 1.300 181 A HN 0.503 nan 8.150 nan 0.000 0.406 182 c N -0.061 118.497 118.600 -0.070 0.000 3.307 182 c HA 0.911 5.481 4.570 0.000 0.000 0.333 182 c C -0.192 173.881 174.090 -0.028 0.000 1.291 182 c CA 0.587 56.877 56.329 -0.065 0.000 1.273 182 c CB 1.126 43.572 42.510 -0.106 0.000 1.580 182 c HN 2.060 nan 8.230 nan 0.000 0.481 183 G N 2.212 111.005 108.800 -0.012 0.000 2.733 183 G HA2 0.605 4.565 3.960 0.000 0.000 0.297 183 G HA3 0.605 4.565 3.960 0.000 0.000 0.297 183 G C -1.682 173.219 174.900 0.001 0.000 1.422 183 G CA -0.315 44.787 45.100 0.003 0.000 0.942 183 G HN 0.989 nan 8.290 nan 0.000 0.510 184 V N 2.374 122.284 119.914 -0.006 0.000 2.465 184 V HA 0.320 4.440 4.120 0.000 0.000 0.279 184 V C 0.407 176.494 176.094 -0.012 0.000 1.045 184 V CA -0.428 61.863 62.300 -0.015 0.000 0.938 184 V CB 1.277 33.085 31.823 -0.025 0.000 0.986 184 V HN 0.564 nan 8.190 nan 0.000 0.467 185 I N 6.128 126.687 120.570 -0.018 0.000 2.322 185 I HA 0.268 4.438 4.170 0.000 0.000 0.292 185 I C 0.634 176.723 176.117 -0.047 0.000 1.060 185 I CA -0.313 60.976 61.300 -0.018 0.000 1.309 185 I CB 0.335 38.331 38.000 -0.007 0.000 1.415 185 I HN 0.525 nan 8.210 nan 0.000 0.492 186 K N 0.000 120.379 120.400 -0.034 0.000 2.780 186 K HA 0.000 4.320 4.320 0.000 0.000 0.191 186 K CA 0.000 56.263 56.287 -0.040 0.000 0.838 186 K CB 0.000 32.484 32.500 -0.027 0.000 1.064 186 K HN 0.000 nan 8.250 nan 0.000 0.543