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 3hnq_1_C DATA FIRST_RESID 20 DATA SEQUENCE IIDRIDHLVL TVSDISTTIR FYEEVLGFSA VTFKQNRKAL IFGAQKINLH DATA SEQUENCE QQEXEFEPKA SRPTPGSADL CFITSTPIND VVSEILQAGI SIVEGPVERT DATA SEQUENCE GATGEIXSIY IRDPDGNLIE ISQYV 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 20 I HA 0.000 nan 4.170 nan 0.000 0.288 20 I C 0.000 176.111 176.117 -0.011 0.000 1.063 20 I CA 0.000 61.295 61.300 -0.008 0.000 1.566 20 I CB 0.000 37.995 38.000 -0.008 0.000 1.214 21 I N 5.453 126.016 120.570 -0.011 0.000 2.307 21 I HA 0.204 4.373 4.170 -0.000 0.000 0.289 21 I C 0.880 176.989 176.117 -0.013 0.000 1.021 21 I CA 0.106 61.397 61.300 -0.014 0.000 1.224 21 I CB 0.958 38.949 38.000 -0.015 0.000 1.376 21 I HN 0.581 nan 8.210 nan 0.000 0.470 22 D N 6.120 126.511 120.400 -0.015 0.000 2.149 22 D HA 0.030 4.670 4.640 -0.000 0.000 0.206 22 D C 0.998 177.290 176.300 -0.013 0.000 0.967 22 D CA 1.091 55.083 54.000 -0.014 0.000 0.848 22 D CB 0.751 41.542 40.800 -0.016 0.000 0.998 22 D HN 0.534 nan 8.370 nan 0.000 0.474 23 R N -0.316 120.174 120.500 -0.018 0.000 2.835 23 R HA 0.320 4.659 4.340 -0.000 0.000 0.271 23 R C -1.388 174.896 176.300 -0.027 0.000 1.013 23 R CA -0.630 55.461 56.100 -0.016 0.000 0.876 23 R CB 0.200 30.494 30.300 -0.010 0.000 1.348 23 R HN -0.137 nan 8.270 nan 0.000 0.453 24 I N 1.191 121.747 120.570 -0.023 0.000 2.395 24 I HA 0.158 4.328 4.170 -0.000 0.000 0.289 24 I C 0.840 176.931 176.117 -0.043 0.000 1.023 24 I CA -0.035 61.241 61.300 -0.040 0.000 1.350 24 I CB 1.262 39.252 38.000 -0.018 0.000 1.409 24 I HN 0.741 nan 8.210 nan 0.000 0.507 25 D N 3.483 123.837 120.400 -0.076 0.000 2.269 25 D HA 0.013 4.652 4.640 -0.000 0.000 0.220 25 D C 0.166 176.477 176.300 0.019 0.000 0.962 25 D CA 1.027 55.005 54.000 -0.038 0.000 0.884 25 D CB 0.440 41.241 40.800 0.002 0.000 1.023 25 D HN 0.780 nan 8.370 nan 0.000 0.484 26 H N -2.617 116.417 119.070 -0.061 0.000 2.863 26 H HA 0.530 5.086 4.556 0.001 0.000 0.274 26 H C -1.590 173.733 175.328 -0.009 0.000 1.457 26 H CA -1.089 54.930 56.048 -0.048 0.000 1.151 26 H CB 0.510 30.216 29.762 -0.093 0.000 1.844 26 H HN 0.002 nan 8.280 nan 0.000 0.562 27 L N -1.737 119.579 121.223 0.155 0.000 2.671 27 L HA 0.810 5.150 4.340 -0.000 0.000 0.259 27 L C -1.721 175.230 176.870 0.134 0.000 1.021 27 L CA -1.196 53.688 54.840 0.073 0.000 0.871 27 L CB 1.600 43.685 42.059 0.043 0.000 1.472 27 L HN 0.566 nan 8.230 nan 0.000 0.410 28 V N 1.945 121.885 119.914 0.042 0.000 2.398 28 V HA 0.534 4.654 4.120 -0.000 0.000 0.286 28 V C -0.181 175.896 176.094 -0.029 0.000 1.026 28 V CA -0.375 61.896 62.300 -0.049 0.000 0.868 28 V CB 1.426 33.111 31.823 -0.230 0.000 0.982 28 V HN 0.627 nan 8.190 nan 0.000 0.443 29 L N 4.157 125.381 121.223 0.001 0.000 2.287 29 L HA 0.473 4.813 4.340 -0.000 0.000 0.287 29 L C 0.260 177.169 176.870 0.064 0.000 1.022 29 L CA -0.163 54.703 54.840 0.043 0.000 0.814 29 L CB 1.901 43.999 42.059 0.065 0.000 1.217 29 L HN 0.609 nan 8.230 nan 0.000 0.420 30 T N 3.565 118.162 114.554 0.071 0.000 2.771 30 T HA 0.467 4.817 4.350 -0.000 0.000 0.291 30 T C -0.056 174.695 174.700 0.085 0.000 0.954 30 T CA -0.381 61.779 62.100 0.100 0.000 1.045 30 T CB 1.289 70.210 68.868 0.088 0.000 0.917 30 T HN 0.427 nan 8.240 nan 0.000 0.484 31 V N 0.694 120.662 119.914 0.089 0.000 3.141 31 V HA 0.706 4.826 4.120 -0.000 0.000 0.312 31 V C 0.939 177.064 176.094 0.053 0.000 1.157 31 V CA -0.499 61.846 62.300 0.074 0.000 1.041 31 V CB 1.717 33.597 31.823 0.095 0.000 1.071 31 V HN 0.740 nan 8.190 nan 0.000 0.441 32 S N -0.097 115.627 115.700 0.041 0.000 2.406 32 S HA 0.108 4.578 4.470 -0.000 0.000 0.224 32 S C 0.411 175.029 174.600 0.029 0.000 1.030 32 S CA 1.221 59.436 58.200 0.026 0.000 0.958 32 S CB -0.285 62.925 63.200 0.016 0.000 0.811 32 S HN 1.071 nan 8.310 nan 0.000 0.489 33 D N -0.685 119.740 120.400 0.042 0.000 2.736 33 D HA 0.446 5.085 4.640 -0.000 0.000 0.243 33 D C 0.518 176.861 176.300 0.073 0.000 1.304 33 D CA -0.531 53.497 54.000 0.047 0.000 0.934 33 D CB 0.844 41.667 40.800 0.038 0.000 1.382 33 D HN 0.075 nan 8.370 nan 0.000 0.571 34 I N 1.517 122.134 120.570 0.078 0.000 2.179 34 I HA -0.232 3.938 4.170 -0.000 0.000 0.242 34 I C 1.969 178.153 176.117 0.111 0.000 1.088 34 I CA 0.774 62.136 61.300 0.104 0.000 1.357 34 I CB -0.100 37.959 38.000 0.099 0.000 1.051 34 I HN 0.370 nan 8.210 nan 0.000 0.409 35 S N 0.358 116.109 115.700 0.086 0.000 2.365 35 S HA -0.222 4.247 4.470 -0.000 0.000 0.225 35 S C 2.022 176.681 174.600 0.098 0.000 1.039 35 S CA 2.216 60.466 58.200 0.084 0.000 1.033 35 S CB -0.580 62.657 63.200 0.061 0.000 0.887 35 S HN 0.484 nan 8.310 nan 0.000 0.447 36 T N 1.775 116.383 114.554 0.090 0.000 2.746 36 T HA -0.088 4.262 4.350 -0.000 0.000 0.267 36 T C 2.066 176.854 174.700 0.146 0.000 1.039 36 T CA 1.710 63.867 62.100 0.094 0.000 1.142 36 T CB -0.708 68.197 68.868 0.061 0.000 0.866 36 T HN 0.432 nan 8.240 nan 0.000 0.444 37 T N 2.047 116.704 114.554 0.173 0.000 2.746 37 T HA 0.061 4.410 4.350 -0.000 0.000 0.267 37 T C 1.984 176.921 174.700 0.395 0.000 1.039 37 T CA 0.812 63.086 62.100 0.290 0.000 1.142 37 T CB -0.380 68.649 68.868 0.268 0.000 0.866 37 T HN 0.316 nan 8.240 nan 0.000 0.444 38 I N 0.615 121.347 120.570 0.271 0.000 2.226 38 I HA -0.170 4.000 4.170 -0.000 0.000 0.245 38 I C 2.868 179.111 176.117 0.211 0.000 1.100 38 I CA 1.192 62.641 61.300 0.250 0.000 1.374 38 I CB -0.351 37.751 38.000 0.171 0.000 1.057 38 I HN 0.131 nan 8.210 nan 0.000 0.413 39 R N 0.738 121.336 120.500 0.164 0.000 2.083 39 R HA -0.245 4.095 4.340 -0.000 0.000 0.237 39 R C 2.484 178.832 176.300 0.080 0.000 1.137 39 R CA 2.013 58.177 56.100 0.106 0.000 0.951 39 R CB -0.508 29.846 30.300 0.090 0.000 0.851 39 R HN 0.245 nan 8.270 nan 0.000 0.434 40 F N 0.484 120.416 119.950 -0.030 0.000 2.095 40 F HA -0.258 4.268 4.527 -0.001 0.000 0.298 40 F C 1.667 177.299 175.800 -0.279 0.000 1.104 40 F CA 1.708 59.607 58.000 -0.169 0.000 1.232 40 F CB -0.537 38.316 39.000 -0.245 0.000 0.987 40 F HN 0.043 nan 8.300 nan 0.000 0.475 41 Y N 0.603 120.861 120.300 -0.069 0.000 2.314 41 Y HA -0.109 4.441 4.550 -0.000 0.000 0.293 41 Y C 2.417 178.117 175.900 -0.333 0.000 1.129 41 Y CA 1.635 59.552 58.100 -0.306 0.000 1.201 41 Y CB -0.522 37.917 38.460 -0.034 0.000 0.999 41 Y HN 0.200 nan 8.280 nan 0.000 0.541 42 E N -0.170 120.027 120.200 -0.005 0.000 2.051 42 E HA -0.152 4.198 4.350 -0.000 0.000 0.189 42 E C 1.853 178.387 176.600 -0.111 0.000 0.979 42 E CA 0.999 57.398 56.400 -0.001 0.000 0.803 42 E CB -0.074 29.661 29.700 0.058 0.000 0.761 42 E HN 0.562 nan 8.360 nan 0.000 0.451 43 E N 0.335 120.441 120.200 -0.157 0.000 2.107 43 E HA -0.104 4.246 4.350 -0.000 0.000 0.191 43 E C 2.048 178.476 176.600 -0.287 0.000 0.982 43 E CA 0.774 57.067 56.400 -0.179 0.000 0.809 43 E CB 0.369 29.987 29.700 -0.138 0.000 0.756 43 E HN 0.029 nan 8.360 nan 0.000 0.459 44 V N 0.229 119.840 119.914 -0.505 0.000 2.436 44 V HA -0.100 4.020 4.120 -0.000 0.000 0.240 44 V C 1.666 177.441 176.094 -0.531 0.000 1.040 44 V CA 0.927 62.871 62.300 -0.595 0.000 1.052 44 V CB 0.031 31.220 31.823 -1.057 0.000 0.707 44 V HN 0.146 nan 8.190 nan 0.000 0.469 45 L N 0.639 121.457 121.223 -0.676 0.000 2.567 45 L HA 0.444 4.784 4.340 -0.000 0.000 0.225 45 L C 1.676 178.301 176.870 -0.409 0.000 1.119 45 L CA 1.274 55.710 54.840 -0.674 0.000 0.871 45 L CB -0.432 40.863 42.059 -1.272 0.000 1.036 45 L HN 0.483 nan 8.230 nan 0.000 0.459 46 G N -1.268 107.379 108.800 -0.255 0.000 2.147 46 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.244 46 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.244 46 G C 0.336 175.354 174.900 0.196 0.000 1.005 46 G CA -0.248 44.834 45.100 -0.029 0.000 0.713 46 G HN 0.052 nan 8.290 nan 0.000 0.515 47 F N 0.942 120.880 119.950 -0.021 0.000 2.435 47 F HA 0.635 5.162 4.527 -0.000 0.000 0.316 47 F C 1.144 176.978 175.800 0.058 0.000 1.220 47 F CA -1.036 56.991 58.000 0.044 0.000 1.241 47 F CB 1.041 40.081 39.000 0.067 0.000 1.234 47 F HN 0.012 nan 8.300 nan 0.000 0.569 48 S N 0.124 115.978 115.700 0.258 0.000 2.552 48 S HA 0.682 5.152 4.470 -0.000 0.000 0.314 48 S C -0.411 174.271 174.600 0.136 0.000 1.099 48 S CA -0.701 57.589 58.200 0.150 0.000 1.070 48 S CB 1.453 64.706 63.200 0.088 0.000 0.998 48 S HN 0.730 nan 8.310 nan 0.000 0.474 49 A N 2.847 125.747 122.820 0.135 0.000 2.327 49 A HA 0.807 5.127 4.320 -0.000 0.000 0.283 49 A C 0.133 177.779 177.584 0.104 0.000 1.127 49 A CA -0.542 51.574 52.037 0.130 0.000 0.810 49 A CB 0.245 19.327 19.000 0.137 0.000 1.066 49 A HN 1.141 nan 8.150 nan 0.000 0.492 50 V N -0.874 119.111 119.914 0.118 0.000 3.159 50 V HA 0.886 5.006 4.120 -0.000 0.000 0.308 50 V C -0.441 175.754 176.094 0.168 0.000 1.190 50 V CA -0.563 61.808 62.300 0.118 0.000 1.037 50 V CB 1.679 33.561 31.823 0.098 0.000 1.060 50 V HN 0.769 nan 8.190 nan 0.000 0.437 51 T N 3.665 118.304 114.554 0.141 0.000 2.809 51 T HA 0.776 5.126 4.350 -0.000 0.000 0.284 51 T C -0.776 174.005 174.700 0.135 0.000 0.992 51 T CA -0.063 62.094 62.100 0.095 0.000 0.957 51 T CB 0.700 69.584 68.868 0.027 0.000 0.942 51 T HN 0.950 nan 8.240 nan 0.000 0.439 52 F N -0.011 119.920 119.950 -0.031 0.000 2.593 52 F HA 0.735 5.260 4.527 -0.004 0.000 0.320 52 F C 0.449 176.204 175.800 -0.075 0.000 1.060 52 F CA -1.516 56.452 58.000 -0.053 0.000 0.940 52 F CB 1.174 40.133 39.000 -0.068 0.000 1.268 52 F HN 0.413 nan 8.300 nan 0.000 0.475 53 K N 2.080 122.453 120.400 -0.044 0.000 3.096 53 K HA -0.333 3.986 4.320 -0.000 0.000 0.266 53 K C 0.655 177.132 176.600 -0.205 0.000 1.043 53 K CA 1.293 57.486 56.287 -0.155 0.000 0.758 53 K CB -0.967 31.366 32.500 -0.278 0.000 1.260 53 K HN 1.002 nan 8.250 nan 0.000 0.481 54 Q N -0.990 118.737 119.800 -0.120 0.000 2.454 54 Q HA -0.370 3.969 4.340 -0.000 0.000 0.167 54 Q C -0.118 175.818 176.000 -0.107 0.000 2.377 54 Q CA 2.565 58.313 55.803 -0.092 0.000 0.877 54 Q CB -0.796 27.897 28.738 -0.074 0.000 0.837 54 Q HN 0.730 nan 8.270 nan 0.000 0.783 55 N N -1.258 117.332 118.700 -0.184 0.000 2.162 55 N HA 0.197 4.936 4.740 -0.000 0.000 0.232 55 N C -1.079 174.316 175.510 -0.191 0.000 1.361 55 N CA -0.286 52.688 53.050 -0.128 0.000 0.786 55 N CB 0.434 38.901 38.487 -0.034 0.000 1.290 55 N HN 0.123 nan 8.380 nan 0.000 0.505 56 R N 0.961 121.164 120.500 -0.496 0.000 2.312 56 R HA 0.385 4.725 4.340 -0.000 0.000 0.311 56 R C -0.441 175.569 176.300 -0.484 0.000 1.004 56 R CA -0.620 55.071 56.100 -0.682 0.000 0.902 56 R CB 1.320 30.711 30.300 -1.515 0.000 1.073 56 R HN 0.003 nan 8.270 nan 0.000 0.457 57 K N 1.547 121.921 120.400 -0.044 0.000 2.130 57 K HA 0.650 4.970 4.320 -0.000 0.000 0.268 57 K C -0.446 176.351 176.600 0.327 0.000 0.983 57 K CA -0.577 55.802 56.287 0.153 0.000 0.893 57 K CB 2.178 34.765 32.500 0.144 0.000 1.066 57 K HN 0.734 nan 8.250 nan 0.000 0.450 58 A N 2.601 125.611 122.820 0.316 0.000 2.594 58 A HA 0.670 4.990 4.320 -0.000 0.000 0.295 58 A C -1.428 176.243 177.584 0.144 0.000 1.071 58 A CA -0.799 51.379 52.037 0.234 0.000 0.685 58 A CB 1.135 20.239 19.000 0.174 0.000 1.285 58 A HN 0.541 nan 8.150 nan 0.000 0.405 59 L N 2.712 124.001 121.223 0.109 0.000 2.298 59 L HA 0.460 4.800 4.340 -0.000 0.000 0.284 59 L C -0.703 176.189 176.870 0.037 0.000 1.013 59 L CA -0.588 54.331 54.840 0.132 0.000 0.824 59 L CB 1.328 43.516 42.059 0.215 0.000 1.221 59 L HN 0.508 nan 8.230 nan 0.000 0.418 60 I N 4.233 124.799 120.570 -0.008 0.000 2.396 60 I HA 0.453 4.623 4.170 -0.000 0.000 0.292 60 I C -0.302 175.718 176.117 -0.161 0.000 0.999 60 I CA -0.327 60.883 61.300 -0.150 0.000 1.310 60 I CB 0.976 38.909 38.000 -0.111 0.000 1.404 60 I HN 0.426 nan 8.210 nan 0.000 0.496 61 F N 2.164 121.883 119.950 -0.385 0.000 2.650 61 F HA 0.690 5.218 4.527 0.000 0.000 0.310 61 F C 0.369 176.036 175.800 -0.222 0.000 1.112 61 F CA -0.336 57.422 58.000 -0.402 0.000 0.986 61 F CB 0.756 39.187 39.000 -0.948 0.000 1.285 61 F HN 0.771 nan 8.300 nan 0.000 0.440 62 G N 1.676 110.441 108.800 -0.058 0.000 2.651 62 G HA2 -0.036 3.923 3.960 -0.000 0.000 0.315 62 G HA3 -0.036 3.923 3.960 -0.000 0.000 0.315 62 G C 0.577 175.366 174.900 -0.185 0.000 1.258 62 G CA 1.161 46.218 45.100 -0.071 0.000 1.002 62 G HN 2.117 nan 8.290 nan 0.000 0.551 63 A N -0.302 122.393 122.820 -0.208 0.000 2.594 63 A HA 0.647 4.967 4.320 -0.000 0.000 0.287 63 A C 0.737 178.150 177.584 -0.285 0.000 1.227 63 A CA 1.038 52.954 52.037 -0.201 0.000 0.952 63 A CB 0.265 19.196 19.000 -0.115 0.000 1.161 63 A HN 0.632 nan 8.150 nan 0.000 0.524 64 Q N -0.177 119.306 119.800 -0.529 0.000 3.022 64 Q HA 0.693 5.033 4.340 -0.000 0.000 0.313 64 Q C -0.817 174.686 176.000 -0.829 0.000 1.018 64 Q CA -1.010 54.440 55.803 -0.588 0.000 0.799 64 Q CB 1.844 30.248 28.738 -0.556 0.000 1.498 64 Q HN 0.461 nan 8.270 nan 0.000 0.494 65 K N -0.926 119.130 120.400 -0.573 0.000 2.617 65 K HA 0.591 4.910 4.320 -0.000 0.000 0.293 65 K C -1.731 174.865 176.600 -0.007 0.000 1.034 65 K CA -0.740 55.322 56.287 -0.376 0.000 0.884 65 K CB 1.041 33.362 32.500 -0.299 0.000 1.541 65 K HN 0.505 nan 8.250 nan 0.000 0.409 66 I N 2.091 122.711 120.570 0.084 0.000 2.468 66 I HA 0.254 4.424 4.170 -0.000 0.000 0.284 66 I C -1.037 175.137 176.117 0.096 0.000 1.038 66 I CA -1.075 60.314 61.300 0.149 0.000 1.083 66 I CB 1.837 39.957 38.000 0.201 0.000 1.223 66 I HN 0.532 nan 8.210 nan 0.000 0.443 67 N N 7.053 125.809 118.700 0.094 0.000 2.520 67 N HA 0.424 5.164 4.740 -0.000 0.000 0.273 67 N C -0.746 174.847 175.510 0.138 0.000 1.155 67 N CA -0.053 53.084 53.050 0.144 0.000 0.967 67 N CB 1.502 40.076 38.487 0.145 0.000 1.092 67 N HN 0.432 nan 8.380 nan 0.000 0.457 68 L N 2.324 123.683 121.223 0.226 0.000 2.307 68 L HA 0.362 4.702 4.340 -0.000 0.000 0.284 68 L C 0.086 177.182 176.870 0.377 0.000 1.023 68 L CA -0.516 54.455 54.840 0.218 0.000 0.810 68 L CB 1.028 43.199 42.059 0.187 0.000 1.231 68 L HN 0.393 nan 8.230 nan 0.000 0.423 69 H N 2.653 121.800 119.070 0.128 0.000 2.539 69 H HA 0.261 4.816 4.556 -0.001 0.000 0.332 69 H C -0.845 174.498 175.328 0.025 0.000 1.031 69 H CA -0.640 55.458 56.048 0.084 0.000 1.206 69 H CB 2.623 32.433 29.762 0.079 0.000 1.446 69 H HN 0.547 nan 8.280 nan 0.000 0.496 70 Q N 2.631 122.468 119.800 0.061 0.000 2.227 70 Q HA 0.175 4.515 4.340 -0.000 0.000 0.245 70 Q C -0.471 175.510 176.000 -0.031 0.000 0.926 70 Q CA -0.806 55.009 55.803 0.020 0.000 0.895 70 Q CB 1.261 29.997 28.738 -0.003 0.000 1.230 70 Q HN 0.606 nan 8.270 nan 0.000 0.450 71 Q N 2.204 121.997 119.800 -0.012 0.000 2.432 71 Q HA 0.023 4.363 4.340 -0.000 0.000 0.264 71 Q C -0.647 175.315 176.000 -0.064 0.000 1.035 71 Q CA 0.154 55.940 55.803 -0.027 0.000 0.908 71 Q CB 0.586 29.318 28.738 -0.009 0.000 1.280 71 Q HN 0.611 nan 8.270 nan 0.000 0.455 75 F N 1.492 121.094 119.950 -0.580 0.000 2.529 75 F HA 0.180 4.707 4.527 0.001 0.000 0.365 75 F C 1.144 176.922 175.800 -0.036 0.000 1.102 75 F CA 0.206 58.029 58.000 -0.295 0.000 1.271 75 F CB 0.479 39.286 39.000 -0.323 0.000 1.120 75 F HN 0.375 nan 8.300 nan 0.000 0.579 76 E N 3.436 123.759 120.200 0.204 0.000 2.222 76 E HA 0.404 4.754 4.350 -0.000 0.000 0.272 76 E C -2.003 174.692 176.600 0.158 0.000 0.982 76 E CA -1.752 54.744 56.400 0.159 0.000 0.842 76 E CB 0.663 30.422 29.700 0.097 0.000 1.144 76 E HN 0.370 nan 8.360 nan 0.000 0.397 77 P HA 0.203 nan 4.420 nan 0.000 0.274 77 P C -1.278 176.118 177.300 0.159 0.000 1.246 77 P CA -0.302 62.870 63.100 0.119 0.000 0.795 77 P CB 0.935 32.687 31.700 0.086 0.000 1.006 78 K N -0.796 119.683 120.400 0.131 0.000 2.318 78 K HA 0.762 5.082 4.320 -0.000 0.000 0.265 78 K C -0.655 175.998 176.600 0.089 0.000 1.055 78 K CA -1.165 55.210 56.287 0.145 0.000 0.896 78 K CB 0.829 33.440 32.500 0.185 0.000 1.479 78 K HN 0.375 nan 8.250 nan 0.000 0.449 79 A N 0.628 123.494 122.820 0.077 0.000 2.406 79 A HA 0.215 4.535 4.320 -0.000 0.000 0.243 79 A C 0.824 178.435 177.584 0.045 0.000 1.082 79 A CA -0.081 51.986 52.037 0.050 0.000 0.786 79 A CB 0.210 19.235 19.000 0.041 0.000 1.029 79 A HN 0.708 nan 8.150 nan 0.000 0.495 80 S N 0.129 115.849 115.700 0.033 0.000 2.402 80 S HA -0.031 4.439 4.470 -0.000 0.000 0.229 80 S C 0.891 175.507 174.600 0.026 0.000 1.021 80 S CA 1.200 59.417 58.200 0.027 0.000 0.974 80 S CB -0.131 63.081 63.200 0.021 0.000 0.800 80 S HN 0.621 nan 8.310 nan 0.000 0.484 81 R N 1.267 121.782 120.500 0.026 0.000 2.629 81 R HA 0.269 4.609 4.340 -0.000 0.000 0.277 81 R C -3.160 173.157 176.300 0.029 0.000 1.637 81 R CA -1.440 54.674 56.100 0.024 0.000 1.663 81 R CB 1.015 31.325 30.300 0.018 0.000 1.228 81 R HN 0.131 nan 8.270 nan 0.000 0.632 82 P HA 0.024 nan 4.420 nan 0.000 0.262 82 P C -0.803 176.519 177.300 0.036 0.000 1.199 82 P CA 0.479 63.606 63.100 0.046 0.000 0.763 82 P CB 0.913 32.650 31.700 0.062 0.000 0.790 83 T N 4.986 119.561 114.554 0.035 0.000 3.031 83 T HA 0.365 4.715 4.350 -0.000 0.000 0.305 83 T C -2.702 172.017 174.700 0.031 0.000 0.985 83 T CA -1.605 60.512 62.100 0.028 0.000 1.008 83 T CB 1.328 70.209 68.868 0.021 0.000 1.005 83 T HN 0.072 nan 8.240 nan 0.000 0.444 84 P HA 0.317 nan 4.420 nan 0.000 0.268 84 P C 1.030 178.345 177.300 0.025 0.000 1.205 84 P CA 0.816 63.936 63.100 0.033 0.000 0.771 84 P CB 0.382 32.097 31.700 0.027 0.000 0.858 85 G N 2.157 110.975 108.800 0.030 0.000 2.147 85 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.244 85 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.244 85 G C 0.763 175.677 174.900 0.024 0.000 1.005 85 G CA 0.498 45.611 45.100 0.022 0.000 0.713 85 G HN 0.610 nan 8.290 nan 0.000 0.515 86 S N -1.562 114.156 115.700 0.030 0.000 2.524 86 S HA 0.703 5.173 4.470 -0.000 0.000 0.215 86 S C 1.230 175.849 174.600 0.031 0.000 0.986 86 S CA 1.105 59.321 58.200 0.026 0.000 0.911 86 S CB 0.710 63.924 63.200 0.024 0.000 0.805 86 S HN 1.810 nan 8.310 nan 0.000 0.501 87 A N 1.554 124.400 122.820 0.043 0.000 2.340 87 A HA 0.578 4.897 4.320 -0.000 0.000 0.268 87 A C -0.295 177.319 177.584 0.050 0.000 1.100 87 A CA -0.372 51.694 52.037 0.047 0.000 0.803 87 A CB 0.411 19.451 19.000 0.068 0.000 1.043 87 A HN 0.299 nan 8.150 nan 0.000 0.488 88 D N 2.324 122.744 120.400 0.034 0.000 2.346 88 D HA 0.405 5.045 4.640 -0.000 0.000 0.255 88 D C -1.260 175.033 176.300 -0.012 0.000 1.276 88 D CA -0.056 53.965 54.000 0.036 0.000 0.941 88 D CB 0.336 41.158 40.800 0.038 0.000 1.199 88 D HN 0.433 nan 8.370 nan 0.000 0.537 89 L N 1.927 123.122 121.223 -0.046 0.000 2.317 89 L HA 0.534 4.874 4.340 -0.000 0.000 0.281 89 L C 0.131 176.783 176.870 -0.364 0.000 1.024 89 L CA -0.988 53.708 54.840 -0.240 0.000 0.810 89 L CB 2.145 44.007 42.059 -0.327 0.000 1.240 89 L HN 0.318 nan 8.230 nan 0.000 0.427 90 C N 3.601 122.635 119.300 -0.443 0.000 2.345 90 C HA 0.719 5.179 4.460 -0.000 0.000 0.323 90 C C -0.476 174.244 174.990 -0.450 0.000 1.276 90 C CA -0.530 58.279 59.018 -0.349 0.000 1.543 90 C CB -0.019 27.609 27.740 -0.186 0.000 2.211 90 C HN 0.587 nan 8.230 nan 0.000 0.493 91 F N 5.787 125.731 119.950 -0.010 0.000 2.522 91 F HA 0.662 5.189 4.527 -0.000 0.000 0.324 91 F C 0.295 176.104 175.800 0.015 0.000 1.077 91 F CA -1.056 56.956 58.000 0.019 0.000 0.944 91 F CB 1.109 40.114 39.000 0.010 0.000 1.175 91 F HN 0.257 nan 8.300 nan 0.000 0.468 92 I N 1.511 122.243 120.570 0.271 0.000 2.359 92 I HA 0.285 4.455 4.170 -0.000 0.000 0.294 92 I C 0.204 176.427 176.117 0.175 0.000 0.987 92 I CA -0.193 61.220 61.300 0.187 0.000 1.225 92 I CB 1.407 39.544 38.000 0.228 0.000 1.366 92 I HN 0.507 nan 8.210 nan 0.000 0.466 93 T N 2.967 117.592 114.554 0.118 0.000 2.888 93 T HA 0.326 4.675 4.350 -0.000 0.000 0.284 93 T C 0.887 175.637 174.700 0.084 0.000 1.017 93 T CA -0.408 61.746 62.100 0.090 0.000 1.022 93 T CB 1.070 69.966 68.868 0.048 0.000 1.013 93 T HN 0.707 nan 8.240 nan 0.000 0.465 94 S N 1.828 117.571 115.700 0.072 0.000 2.556 94 S HA 0.182 4.651 4.470 -0.000 0.000 0.216 94 S C 0.676 175.301 174.600 0.043 0.000 0.970 94 S CA -0.410 57.828 58.200 0.062 0.000 0.912 94 S CB -0.184 63.051 63.200 0.058 0.000 0.790 94 S HN 0.711 nan 8.310 nan 0.000 0.504 95 T N 4.404 118.978 114.554 0.033 0.000 2.909 95 T HA 0.413 4.763 4.350 -0.000 0.000 0.289 95 T C -2.850 171.860 174.700 0.016 0.000 1.005 95 T CA -1.361 60.750 62.100 0.019 0.000 1.084 95 T CB 0.805 69.677 68.868 0.007 0.000 0.975 95 T HN 0.049 nan 8.240 nan 0.000 0.509 96 P HA 0.056 nan 4.420 nan 0.000 0.261 96 P C 0.881 178.183 177.300 0.004 0.000 1.183 96 P CA -0.196 62.910 63.100 0.010 0.000 0.761 96 P CB 0.256 31.961 31.700 0.008 0.000 0.785 97 I N 4.315 124.886 120.570 0.003 0.000 2.248 97 I HA -0.311 3.859 4.170 -0.000 0.000 0.248 97 I C 1.460 177.572 176.117 -0.007 0.000 1.107 97 I CA 1.870 63.167 61.300 -0.006 0.000 1.373 97 I CB -0.432 37.563 38.000 -0.010 0.000 1.055 97 I HN 0.288 nan 8.210 nan 0.000 0.418 98 N N 0.578 119.276 118.700 -0.003 0.000 2.309 98 N HA -0.145 4.594 4.740 -0.000 0.000 0.182 98 N C 1.478 176.984 175.510 -0.007 0.000 1.018 98 N CA 1.336 54.384 53.050 -0.003 0.000 0.876 98 N CB -0.412 38.075 38.487 -0.000 0.000 0.972 98 N HN 0.430 nan 8.380 nan 0.000 0.434 99 D N 0.034 120.430 120.400 -0.008 0.000 2.117 99 D HA -0.048 4.592 4.640 -0.000 0.000 0.198 99 D C 2.030 178.318 176.300 -0.020 0.000 0.982 99 D CA 0.472 54.465 54.000 -0.012 0.000 0.828 99 D CB -0.109 40.685 40.800 -0.009 0.000 0.967 99 D HN -0.051 nan 8.370 nan 0.000 0.464 100 V N 0.253 120.154 119.914 -0.021 0.000 2.287 100 V HA -0.218 3.902 4.120 -0.000 0.000 0.248 100 V C 2.542 178.617 176.094 -0.033 0.000 1.053 100 V CA 1.055 63.335 62.300 -0.033 0.000 1.027 100 V CB -0.509 31.295 31.823 -0.032 0.000 0.646 100 V HN 0.087 nan 8.190 nan 0.000 0.447 101 V N 0.211 120.113 119.914 -0.021 0.000 2.282 101 V HA -0.288 3.832 4.120 -0.000 0.000 0.249 101 V C 2.572 178.656 176.094 -0.017 0.000 1.057 101 V CA 2.557 64.848 62.300 -0.014 0.000 1.032 101 V CB -0.768 31.052 31.823 -0.005 0.000 0.645 101 V HN 0.600 nan 8.190 nan 0.000 0.447 102 S N -0.755 114.935 115.700 -0.017 0.000 2.368 102 S HA -0.223 4.247 4.470 -0.000 0.000 0.225 102 S C 1.893 176.477 174.600 -0.027 0.000 1.030 102 S CA 1.534 59.723 58.200 -0.018 0.000 0.999 102 S CB -0.325 62.866 63.200 -0.015 0.000 0.844 102 S HN 0.684 nan 8.310 nan 0.000 0.459 103 E N 0.756 120.935 120.200 -0.036 0.000 2.085 103 E HA -0.124 4.226 4.350 -0.000 0.000 0.194 103 E C 1.940 178.503 176.600 -0.061 0.000 0.994 103 E CA 1.093 57.463 56.400 -0.051 0.000 0.801 103 E CB -0.289 29.372 29.700 -0.063 0.000 0.743 103 E HN 0.484 nan 8.360 nan 0.000 0.453 104 I N 0.766 121.302 120.570 -0.057 0.000 2.315 104 I HA -0.265 3.905 4.170 -0.000 0.000 0.248 104 I C 2.229 178.327 176.117 -0.032 0.000 1.117 104 I CA 0.855 62.122 61.300 -0.054 0.000 1.404 104 I CB -0.090 37.887 38.000 -0.038 0.000 1.071 104 I HN 0.119 nan 8.210 nan 0.000 0.419 105 L N -0.194 121.016 121.223 -0.022 0.000 2.072 105 L HA -0.203 4.136 4.340 -0.000 0.000 0.205 105 L C 2.555 179.415 176.870 -0.017 0.000 1.079 105 L CA 1.333 56.165 54.840 -0.013 0.000 0.752 105 L CB -0.586 41.468 42.059 -0.009 0.000 0.906 105 L HN 0.271 nan 8.230 nan 0.000 0.436 106 Q N -0.186 119.600 119.800 -0.024 0.000 2.226 106 Q HA -0.154 4.185 4.340 -0.000 0.000 0.204 106 Q C 2.141 178.123 176.000 -0.029 0.000 0.975 106 Q CA 1.401 57.190 55.803 -0.024 0.000 0.866 106 Q CB -0.165 28.557 28.738 -0.027 0.000 0.915 106 Q HN 0.536 nan 8.270 nan 0.000 0.440 107 A N -0.149 122.647 122.820 -0.039 0.000 2.208 107 A HA 0.263 4.582 4.320 -0.000 0.000 0.209 107 A C 1.485 179.055 177.584 -0.024 0.000 1.161 107 A CA 0.771 52.781 52.037 -0.046 0.000 0.782 107 A CB -0.232 18.717 19.000 -0.084 0.000 0.816 107 A HN 0.446 nan 8.150 nan 0.000 0.477 108 G N -0.956 107.836 108.800 -0.013 0.000 2.136 108 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.242 108 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.242 108 G C -0.076 174.832 174.900 0.013 0.000 0.989 108 G CA 0.184 45.284 45.100 -0.000 0.000 0.682 108 G HN 0.312 nan 8.290 nan 0.000 0.522 109 I N 1.943 122.521 120.570 0.014 0.000 2.365 109 I HA 0.432 4.602 4.170 -0.000 0.000 0.291 109 I C 1.162 177.296 176.117 0.029 0.000 1.004 109 I CA -0.730 60.595 61.300 0.041 0.000 1.311 109 I CB 1.153 39.189 38.000 0.060 0.000 1.401 109 I HN 0.410 nan 8.210 nan 0.000 0.491 110 S N 6.582 122.300 115.700 0.031 0.000 2.537 110 S HA 0.507 4.977 4.470 -0.000 0.000 0.275 110 S C -0.314 174.306 174.600 0.034 0.000 1.272 110 S CA -0.683 57.532 58.200 0.023 0.000 1.050 110 S CB 0.926 64.135 63.200 0.015 0.000 0.961 110 S HN 0.285 nan 8.310 nan 0.000 0.496 111 I N 4.609 125.198 120.570 0.032 0.000 2.379 111 I HA 0.109 4.279 4.170 -0.000 0.000 0.290 111 I C 1.292 177.437 176.117 0.048 0.000 1.063 111 I CA 0.007 61.336 61.300 0.048 0.000 1.351 111 I CB 0.905 38.931 38.000 0.044 0.000 1.410 111 I HN 0.645 nan 8.210 nan 0.000 0.505 112 V N 4.700 124.655 119.914 0.067 0.000 2.295 112 V HA -0.103 4.017 4.120 -0.000 0.000 0.246 112 V C 0.871 176.977 176.094 0.020 0.000 1.049 112 V CA 1.486 63.809 62.300 0.039 0.000 1.024 112 V CB -0.452 31.401 31.823 0.050 0.000 0.648 112 V HN 0.872 nan 8.190 nan 0.000 0.447 113 E N -2.189 118.055 120.200 0.073 0.000 2.380 113 E HA 0.482 4.831 4.350 -0.000 0.000 0.281 113 E C -0.589 176.114 176.600 0.172 0.000 0.999 113 E CA 0.253 56.686 56.400 0.055 0.000 0.800 113 E CB 1.854 31.500 29.700 -0.090 0.000 1.228 113 E HN 0.398 nan 8.360 nan 0.000 0.436 114 G N 2.379 111.248 108.800 0.115 0.000 2.423 114 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.684 114 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.684 114 G C -2.930 172.007 174.900 0.062 0.000 1.309 114 G CA -0.831 44.340 45.100 0.118 0.000 0.950 114 G HN 0.435 nan 8.290 nan 0.000 0.587 115 P HA 0.519 nan 4.420 nan 0.000 0.268 115 P C -0.446 176.883 177.300 0.049 0.000 1.204 115 P CA -0.264 62.860 63.100 0.040 0.000 0.768 115 P CB 1.327 33.037 31.700 0.017 0.000 0.842 116 V N 1.809 121.761 119.914 0.063 0.000 2.888 116 V HA 0.247 4.367 4.120 -0.000 0.000 0.309 116 V C -0.088 176.034 176.094 0.046 0.000 1.114 116 V CA -0.841 61.498 62.300 0.066 0.000 0.940 116 V CB 2.122 34.011 31.823 0.110 0.000 1.021 116 V HN 0.506 nan 8.190 nan 0.000 0.426 117 E N 3.833 124.050 120.200 0.028 0.000 2.338 117 E HA 0.440 4.789 4.350 -0.000 0.000 0.272 117 E C -0.549 176.062 176.600 0.018 0.000 1.029 117 E CA -0.360 56.045 56.400 0.009 0.000 0.872 117 E CB 0.661 30.365 29.700 0.007 0.000 1.015 117 E HN 0.464 nan 8.360 nan 0.000 0.417 118 R N 1.929 122.426 120.500 -0.006 0.000 2.885 118 R HA 0.371 4.711 4.340 -0.000 0.000 0.260 118 R C -0.938 175.349 176.300 -0.021 0.000 1.107 118 R CA -0.826 55.277 56.100 0.005 0.000 0.978 118 R CB 1.438 31.752 30.300 0.023 0.000 1.227 118 R HN 0.452 nan 8.270 nan 0.000 0.473 119 T N 1.235 115.785 114.554 -0.006 0.000 2.794 119 T HA 0.327 4.677 4.350 -0.000 0.000 0.304 119 T C 0.485 175.173 174.700 -0.020 0.000 0.973 119 T CA -0.392 61.706 62.100 -0.003 0.000 0.972 119 T CB 0.860 69.737 68.868 0.015 0.000 0.952 119 T HN 0.620 nan 8.240 nan 0.000 0.509 120 G N 1.411 110.182 108.800 -0.049 0.000 2.621 120 G HA2 0.468 4.428 3.960 -0.000 0.000 0.271 120 G HA3 0.468 4.428 3.960 -0.000 0.000 0.271 120 G C 1.182 176.131 174.900 0.083 0.000 1.236 120 G CA -0.307 44.754 45.100 -0.065 0.000 0.958 120 G HN 0.722 nan 8.290 nan 0.000 0.512 121 A N -1.166 121.745 122.820 0.151 0.000 2.019 121 A HA 0.129 4.449 4.320 -0.000 0.000 0.219 121 A C 1.907 179.582 177.584 0.152 0.000 1.164 121 A CA 2.331 54.450 52.037 0.137 0.000 0.644 121 A CB -0.330 18.748 19.000 0.130 0.000 0.805 121 A HN 1.342 nan 8.150 nan 0.000 0.449 122 T N -5.143 109.568 114.554 0.261 0.000 3.604 122 T HA 0.537 4.887 4.350 -0.000 0.000 0.305 122 T C 0.159 175.001 174.700 0.235 0.000 0.978 122 T CA 0.644 62.837 62.100 0.155 0.000 0.999 122 T CB -0.028 68.841 68.868 0.002 0.000 1.204 122 T HN 1.691 nan 8.240 nan 0.000 0.476 123 G N 0.443 109.439 108.800 0.326 0.000 2.359 123 G HA2 0.355 4.315 3.960 -0.000 0.000 0.293 123 G HA3 0.355 4.315 3.960 -0.000 0.000 0.293 123 G C -1.897 173.106 174.900 0.172 0.000 1.300 123 G CA -0.953 44.316 45.100 0.281 0.000 0.888 123 G HN 0.163 nan 8.290 nan 0.000 0.541 124 E N -0.011 120.253 120.200 0.107 0.000 2.373 124 E HA 0.523 4.873 4.350 -0.000 0.000 0.267 124 E C 0.594 177.137 176.600 -0.095 0.000 1.032 124 E CA 0.072 56.477 56.400 0.009 0.000 0.889 124 E CB 1.357 31.073 29.700 0.026 0.000 0.984 124 E HN 0.741 nan 8.360 nan 0.000 0.425 128 I N 1.501 121.955 120.570 -0.193 0.000 2.656 128 I HA 0.692 4.862 4.170 -0.000 0.000 0.292 128 I C -2.218 173.814 176.117 -0.142 0.000 1.144 128 I CA -0.336 60.933 61.300 -0.053 0.000 1.038 128 I CB 1.292 39.277 38.000 -0.026 0.000 1.244 128 I HN 0.666 nan 8.210 nan 0.000 0.420 129 Y N 7.051 127.359 120.300 0.013 0.000 2.429 129 Y HA 0.791 5.341 4.550 -0.000 0.000 0.342 129 Y C 0.097 176.013 175.900 0.026 0.000 1.004 129 Y CA -0.710 57.403 58.100 0.022 0.000 1.075 129 Y CB 1.630 40.097 38.460 0.011 0.000 1.214 129 Y HN 0.515 nan 8.280 nan 0.000 0.455 130 I N -1.176 119.509 120.570 0.191 0.000 3.195 130 I HA 0.748 4.918 4.170 -0.000 0.000 0.313 130 I C -1.318 174.866 176.117 0.113 0.000 1.237 130 I CA -1.502 59.877 61.300 0.132 0.000 0.963 130 I CB 2.829 40.906 38.000 0.128 0.000 1.278 130 I HN 0.443 nan 8.210 nan 0.000 0.460 131 R N 1.247 121.774 120.500 0.045 0.000 2.778 131 R HA 0.440 4.779 4.340 -0.000 0.000 0.277 131 R C -1.320 174.831 176.300 -0.250 0.000 0.977 131 R CA -0.779 55.296 56.100 -0.041 0.000 0.950 131 R CB 1.828 32.097 30.300 -0.052 0.000 1.165 131 R HN 0.802 nan 8.270 nan 0.000 0.474 132 D N 1.386 121.549 120.400 -0.395 0.000 2.478 132 D HA 0.215 4.855 4.640 -0.000 0.000 0.263 132 D C -1.866 174.034 176.300 -0.667 0.000 1.153 132 D CA -2.083 51.290 54.000 -1.044 0.000 1.038 132 D CB 0.222 40.625 40.800 -0.662 0.000 1.120 132 D HN 0.062 nan 8.370 nan 0.000 0.564 133 P HA -0.122 nan 4.420 nan 0.000 0.217 133 P C 0.401 177.609 177.300 -0.153 0.000 1.148 133 P CA 1.301 64.219 63.100 -0.303 0.000 0.834 133 P CB 0.147 31.732 31.700 -0.192 0.000 0.783 134 D N -2.616 117.719 120.400 -0.109 0.000 2.339 134 D HA 0.105 4.745 4.640 -0.000 0.000 0.217 134 D C 1.458 177.733 176.300 -0.040 0.000 1.050 134 D CA 0.990 54.965 54.000 -0.043 0.000 0.856 134 D CB 0.194 40.998 40.800 0.006 0.000 0.922 134 D HN 0.182 nan 8.370 nan 0.000 0.518 135 G N 1.396 110.153 108.800 -0.071 0.000 2.176 135 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.232 135 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.232 135 G C 0.116 175.006 174.900 -0.015 0.000 0.986 135 G CA -0.390 44.683 45.100 -0.046 0.000 0.643 135 G HN 0.298 nan 8.290 nan 0.000 0.522 136 N N -0.184 118.517 118.700 0.003 0.000 2.416 136 N HA 0.443 5.183 4.740 -0.000 0.000 0.246 136 N C -0.096 175.451 175.510 0.061 0.000 1.260 136 N CA -0.204 52.877 53.050 0.052 0.000 0.897 136 N CB 0.920 39.473 38.487 0.110 0.000 1.110 136 N HN 0.264 nan 8.380 nan 0.000 0.439 137 L N 3.120 124.393 121.223 0.083 0.000 2.264 137 L HA 0.419 4.759 4.340 -0.000 0.000 0.289 137 L C -1.200 175.760 176.870 0.150 0.000 1.044 137 L CA -0.255 54.654 54.840 0.115 0.000 0.807 137 L CB 0.448 42.577 42.059 0.118 0.000 1.192 137 L HN 0.441 nan 8.230 nan 0.000 0.425 138 I N 4.771 125.446 120.570 0.176 0.000 2.378 138 I HA 0.372 4.541 4.170 -0.000 0.000 0.291 138 I C -0.076 176.100 176.117 0.098 0.000 0.992 138 I CA -0.326 61.090 61.300 0.193 0.000 1.154 138 I CB 1.489 39.660 38.000 0.284 0.000 1.315 138 I HN 0.674 nan 8.210 nan 0.000 0.448 139 E N 6.966 127.151 120.200 -0.026 0.000 2.129 139 E HA 0.420 4.770 4.350 -0.000 0.000 0.268 139 E C -1.294 175.227 176.600 -0.133 0.000 0.900 139 E CA -0.628 55.593 56.400 -0.299 0.000 0.755 139 E CB 1.330 30.742 29.700 -0.480 0.000 1.117 139 E HN 0.317 nan 8.360 nan 0.000 0.410 140 I N 3.553 124.047 120.570 -0.126 0.000 2.339 140 I HA 0.300 4.470 4.170 -0.000 0.000 0.290 140 I C -0.217 175.844 176.117 -0.093 0.000 0.994 140 I CA -0.487 60.800 61.300 -0.022 0.000 1.191 140 I CB 0.793 38.786 38.000 -0.011 0.000 1.343 140 I HN 0.394 nan 8.210 nan 0.000 0.458 141 S N 5.717 121.379 115.700 -0.063 0.000 2.632 141 S HA 0.645 5.115 4.470 -0.000 0.000 0.289 141 S C -0.707 173.858 174.600 -0.060 0.000 1.115 141 S CA -0.779 57.357 58.200 -0.106 0.000 0.889 141 S CB 3.048 66.135 63.200 -0.188 0.000 1.116 141 S HN 0.617 nan 8.310 nan 0.000 0.486 142 Q N 0.557 120.309 119.800 -0.081 0.000 2.331 142 Q HA 0.440 4.780 4.340 -0.000 0.000 0.272 142 Q C -1.918 174.047 176.000 -0.058 0.000 1.062 142 Q CA -0.598 55.198 55.803 -0.012 0.000 0.806 142 Q CB 1.238 29.986 28.738 0.018 0.000 1.312 142 Q HN 0.710 nan 8.270 nan 0.000 0.431 143 Y N 1.441 121.750 120.300 0.015 0.000 2.511 143 Y HA 0.091 4.640 4.550 -0.001 0.000 0.332 143 Y C 0.540 176.447 175.900 0.012 0.000 1.177 143 Y CA 0.221 58.330 58.100 0.014 0.000 1.422 143 Y CB 0.760 39.229 38.460 0.016 0.000 1.271 143 Y HN 0.374 nan 8.280 nan 0.000 0.550 144 V N 0.000 119.985 119.914 0.118 0.000 2.409 144 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 144 V CA 0.000 62.348 62.300 0.079 0.000 1.235 144 V CB 0.000 31.847 31.823 0.041 0.000 1.184 144 V HN 0.000 nan 8.190 nan 0.000 0.556