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_B 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 0.000 176.108 176.117 -0.015 0.000 1.063 20 I CA 0.000 61.293 61.300 -0.012 0.000 1.566 20 I CB 0.000 37.993 38.000 -0.011 0.000 1.214 21 I N 5.382 125.942 120.570 -0.016 0.000 2.325 21 I HA 0.253 4.436 4.170 0.023 0.000 0.291 21 I C 1.181 177.287 176.117 -0.020 0.000 1.019 21 I CA 0.116 61.404 61.300 -0.021 0.000 1.302 21 I CB 1.091 39.078 38.000 -0.022 0.000 1.401 21 I HN 0.487 nan 8.210 nan 0.000 0.485 22 D N 6.263 126.650 120.400 -0.022 0.000 2.201 22 D HA 0.054 4.708 4.640 0.023 0.000 0.209 22 D C 0.796 177.084 176.300 -0.020 0.000 0.961 22 D CA 0.822 54.810 54.000 -0.020 0.000 0.861 22 D CB 0.805 41.593 40.800 -0.021 0.000 0.997 22 D HN 0.622 nan 8.370 nan 0.000 0.486 23 R N -0.849 119.635 120.500 -0.026 0.000 2.780 23 R HA 0.428 4.782 4.340 0.023 0.000 0.280 23 R C -1.324 174.953 176.300 -0.039 0.000 1.016 23 R CA -0.731 55.355 56.100 -0.025 0.000 0.854 23 R CB 0.507 30.795 30.300 -0.019 0.000 1.293 23 R HN -0.222 nan 8.270 nan 0.000 0.483 24 I N 1.138 121.689 120.570 -0.033 0.000 2.428 24 I HA 0.084 4.267 4.170 0.023 0.000 0.289 24 I C 0.366 176.446 176.117 -0.062 0.000 1.019 24 I CA 0.135 61.403 61.300 -0.053 0.000 1.351 24 I CB 1.437 39.422 38.000 -0.025 0.000 1.412 24 I HN 0.814 nan 8.210 nan 0.000 0.513 25 D N 3.140 123.467 120.400 -0.123 0.000 2.338 25 D HA 0.023 4.677 4.640 0.023 0.000 0.224 25 D C -0.039 176.231 176.300 -0.049 0.000 0.967 25 D CA 0.937 54.873 54.000 -0.107 0.000 0.896 25 D CB 0.446 41.168 40.800 -0.129 0.000 1.028 25 D HN 0.743 nan 8.370 nan 0.000 0.493 26 H N -2.430 116.599 119.070 -0.068 0.000 2.887 26 H HA 0.526 5.092 4.556 0.017 0.000 0.290 26 H C -1.542 173.773 175.328 -0.023 0.000 1.429 26 H CA -1.141 54.870 56.048 -0.060 0.000 1.137 26 H CB 0.364 30.056 29.762 -0.117 0.000 1.824 26 H HN -0.001 nan 8.280 nan 0.000 0.520 27 L N -1.652 119.715 121.223 0.240 0.000 2.491 27 L HA 0.876 5.230 4.340 0.023 0.000 0.254 27 L C -1.574 175.371 176.870 0.125 0.000 1.048 27 L CA -1.258 53.668 54.840 0.144 0.000 0.855 27 L CB 1.439 43.539 42.059 0.068 0.000 1.466 27 L HN 0.557 nan 8.230 nan 0.000 0.409 28 V N 1.685 121.618 119.914 0.032 0.000 2.459 28 V HA 0.549 4.683 4.120 0.023 0.000 0.295 28 V C -0.322 175.743 176.094 -0.048 0.000 1.029 28 V CA -0.396 61.852 62.300 -0.086 0.000 0.874 28 V CB 1.580 33.259 31.823 -0.239 0.000 0.985 28 V HN 0.615 nan 8.190 nan 0.000 0.438 29 L N 3.946 125.147 121.223 -0.037 0.000 2.305 29 L HA 0.475 4.829 4.340 0.023 0.000 0.284 29 L C 0.108 176.994 176.870 0.027 0.000 1.013 29 L CA -0.231 54.620 54.840 0.019 0.000 0.819 29 L CB 2.015 44.106 42.059 0.052 0.000 1.227 29 L HN 0.600 nan 8.230 nan 0.000 0.417 30 T N 3.546 118.128 114.554 0.046 0.000 2.728 30 T HA 0.398 4.761 4.350 0.023 0.000 0.296 30 T C 0.018 174.763 174.700 0.074 0.000 0.940 30 T CA -0.380 61.766 62.100 0.077 0.000 1.013 30 T CB 1.030 69.943 68.868 0.075 0.000 0.912 30 T HN 0.393 nan 8.240 nan 0.000 0.484 31 V N 1.167 121.131 119.914 0.084 0.000 2.919 31 V HA 0.664 4.798 4.120 0.023 0.000 0.316 31 V C 1.133 177.263 176.094 0.060 0.000 1.077 31 V CA -0.602 61.742 62.300 0.073 0.000 0.977 31 V CB 1.733 33.610 31.823 0.090 0.000 1.039 31 V HN 0.749 nan 8.190 nan 0.000 0.441 32 S N 0.356 116.083 115.700 0.045 0.000 2.395 32 S HA 0.015 4.499 4.470 0.023 0.000 0.225 32 S C 0.451 175.074 174.600 0.038 0.000 1.027 32 S CA 1.234 59.455 58.200 0.035 0.000 0.965 32 S CB -0.359 62.855 63.200 0.023 0.000 0.812 32 S HN 1.023 nan 8.310 nan 0.000 0.482 33 D N -0.722 119.705 120.400 0.046 0.000 2.602 33 D HA 0.449 5.103 4.640 0.023 0.000 0.245 33 D C 0.621 176.962 176.300 0.068 0.000 1.325 33 D CA -0.498 53.531 54.000 0.049 0.000 0.952 33 D CB 0.764 41.588 40.800 0.040 0.000 1.317 33 D HN 0.077 nan 8.370 nan 0.000 0.577 34 I N 1.454 122.066 120.570 0.070 0.000 2.163 34 I HA -0.263 3.921 4.170 0.023 0.000 0.243 34 I C 1.965 178.140 176.117 0.096 0.000 1.085 34 I CA 0.922 62.275 61.300 0.088 0.000 1.347 34 I CB -0.163 37.881 38.000 0.074 0.000 1.044 34 I HN 0.382 nan 8.210 nan 0.000 0.408 35 S N 0.166 115.911 115.700 0.075 0.000 2.374 35 S HA -0.206 4.277 4.470 0.023 0.000 0.227 35 S C 2.012 176.667 174.600 0.090 0.000 1.037 35 S CA 2.100 60.345 58.200 0.075 0.000 1.024 35 S CB -0.490 62.742 63.200 0.053 0.000 0.861 35 S HN 0.485 nan 8.310 nan 0.000 0.456 36 T N 1.843 116.448 114.554 0.084 0.000 2.777 36 T HA -0.076 4.287 4.350 0.023 0.000 0.266 36 T C 2.084 176.867 174.700 0.138 0.000 1.040 36 T CA 1.658 63.812 62.100 0.090 0.000 1.141 36 T CB -0.646 68.258 68.868 0.060 0.000 0.868 36 T HN 0.443 nan 8.240 nan 0.000 0.444 37 T N 2.302 116.951 114.554 0.159 0.000 2.708 37 T HA 0.018 4.382 4.350 0.023 0.000 0.266 37 T C 1.976 176.900 174.700 0.373 0.000 1.037 37 T CA 0.914 63.173 62.100 0.264 0.000 1.146 37 T CB -0.407 68.611 68.868 0.249 0.000 0.865 37 T HN 0.316 nan 8.240 nan 0.000 0.435 38 I N 0.806 121.532 120.570 0.260 0.000 2.163 38 I HA -0.241 3.942 4.170 0.023 0.000 0.243 38 I C 2.790 179.038 176.117 0.219 0.000 1.085 38 I CA 1.482 62.930 61.300 0.247 0.000 1.347 38 I CB -0.384 37.714 38.000 0.162 0.000 1.044 38 I HN 0.181 nan 8.210 nan 0.000 0.408 39 R N 0.152 120.749 120.500 0.161 0.000 2.094 39 R HA -0.240 4.114 4.340 0.023 0.000 0.239 39 R C 2.333 178.680 176.300 0.079 0.000 1.137 39 R CA 2.097 58.259 56.100 0.103 0.000 0.943 39 R CB -0.783 29.569 30.300 0.086 0.000 0.850 39 R HN 0.219 nan 8.270 nan 0.000 0.433 40 F N 0.529 120.457 119.950 -0.038 0.000 2.043 40 F HA -0.313 4.229 4.527 0.026 0.000 0.297 40 F C 1.914 177.548 175.800 -0.277 0.000 1.118 40 F CA 1.682 59.573 58.000 -0.183 0.000 1.202 40 F CB -0.450 38.380 39.000 -0.283 0.000 0.965 40 F HN -0.014 nan 8.300 nan 0.000 0.482 41 Y N 0.488 120.813 120.300 0.042 0.000 2.352 41 Y HA -0.153 4.411 4.550 0.023 0.000 0.292 41 Y C 2.437 178.159 175.900 -0.296 0.000 1.136 41 Y CA 1.683 59.651 58.100 -0.220 0.000 1.227 41 Y CB -0.625 37.842 38.460 0.012 0.000 0.991 41 Y HN 0.229 nan 8.280 nan 0.000 0.545 42 E N -0.145 120.068 120.200 0.023 0.000 2.076 42 E HA -0.147 4.217 4.350 0.023 0.000 0.190 42 E C 1.811 178.351 176.600 -0.101 0.000 0.979 42 E CA 1.102 57.507 56.400 0.008 0.000 0.807 42 E CB -0.044 29.692 29.700 0.061 0.000 0.761 42 E HN 0.620 nan 8.360 nan 0.000 0.454 43 E N 0.397 120.500 120.200 -0.161 0.000 2.076 43 E HA -0.090 4.274 4.350 0.023 0.000 0.190 43 E C 2.168 178.587 176.600 -0.301 0.000 0.979 43 E CA 0.860 57.142 56.400 -0.196 0.000 0.807 43 E CB 0.273 29.868 29.700 -0.174 0.000 0.761 43 E HN 0.021 nan 8.360 nan 0.000 0.454 44 V N 0.855 120.464 119.914 -0.508 0.000 2.284 44 V HA -0.152 3.981 4.120 0.023 0.000 0.236 44 V C 1.992 177.795 176.094 -0.486 0.000 1.044 44 V CA 1.069 63.018 62.300 -0.585 0.000 1.019 44 V CB -0.334 30.868 31.823 -1.035 0.000 0.657 44 V HN 0.134 nan 8.190 nan 0.000 0.465 45 L N 1.024 121.866 121.223 -0.633 0.000 2.478 45 L HA 0.290 4.644 4.340 0.023 0.000 0.223 45 L C 1.746 178.333 176.870 -0.471 0.000 1.140 45 L CA 1.545 55.986 54.840 -0.664 0.000 0.842 45 L CB -1.120 40.201 42.059 -1.229 0.000 0.953 45 L HN 0.645 nan 8.230 nan 0.000 0.452 46 G N -1.800 106.803 108.800 -0.328 0.000 2.160 46 G HA2 -0.282 3.692 3.960 0.023 0.000 0.244 46 G HA3 -0.282 3.692 3.960 0.023 0.000 0.244 46 G C 0.282 175.263 174.900 0.135 0.000 1.022 46 G CA -0.252 44.798 45.100 -0.084 0.000 0.741 46 G HN 0.060 nan 8.290 nan 0.000 0.508 47 F N 0.997 120.953 119.950 0.010 0.000 2.390 47 F HA 0.667 5.205 4.527 0.019 0.000 0.307 47 F C 1.139 176.980 175.800 0.068 0.000 1.227 47 F CA -1.124 56.914 58.000 0.063 0.000 1.179 47 F CB 0.974 40.032 39.000 0.097 0.000 1.280 47 F HN 0.038 nan 8.300 nan 0.000 0.548 48 S N -0.123 115.747 115.700 0.282 0.000 2.519 48 S HA 0.738 5.221 4.470 0.023 0.000 0.309 48 S C -0.333 174.351 174.600 0.141 0.000 1.100 48 S CA -0.767 57.529 58.200 0.161 0.000 1.059 48 S CB 1.642 64.902 63.200 0.099 0.000 1.008 48 S HN 0.761 nan 8.310 nan 0.000 0.478 49 A N 2.428 125.325 122.820 0.129 0.000 2.271 49 A HA 0.890 5.224 4.320 0.023 0.000 0.288 49 A C 0.093 177.731 177.584 0.089 0.000 1.094 49 A CA -0.577 51.530 52.037 0.117 0.000 0.828 49 A CB 0.334 19.406 19.000 0.119 0.000 1.091 49 A HN 1.305 nan 8.150 nan 0.000 0.493 50 V N -2.563 117.410 119.914 0.098 0.000 3.232 50 V HA 0.884 5.018 4.120 0.023 0.000 0.303 50 V C -0.653 175.523 176.094 0.136 0.000 1.311 50 V CA -0.583 61.777 62.300 0.100 0.000 1.061 50 V CB 1.550 33.424 31.823 0.084 0.000 1.085 50 V HN 0.889 nan 8.190 nan 0.000 0.447 51 T N 2.981 117.612 114.554 0.127 0.000 2.890 51 T HA 0.747 5.110 4.350 0.023 0.000 0.295 51 T C -0.754 174.028 174.700 0.138 0.000 0.993 51 T CA -0.106 62.045 62.100 0.085 0.000 0.979 51 T CB 0.720 69.597 68.868 0.015 0.000 0.967 51 T HN 0.999 nan 8.240 nan 0.000 0.441 52 F N -0.107 119.834 119.950 -0.015 0.000 2.594 52 F HA 0.722 5.259 4.527 0.017 0.000 0.335 52 F C 0.518 176.309 175.800 -0.014 0.000 1.058 52 F CA -1.598 56.390 58.000 -0.019 0.000 0.981 52 F CB 0.855 39.836 39.000 -0.033 0.000 1.289 52 F HN 0.366 nan 8.300 nan 0.000 0.490 53 K N 2.058 122.483 120.400 0.042 0.000 3.177 53 K HA -0.354 3.980 4.320 0.023 0.000 0.266 53 K C 0.786 177.304 176.600 -0.137 0.000 0.937 53 K CA 1.203 57.452 56.287 -0.062 0.000 0.702 53 K CB -1.171 31.268 32.500 -0.101 0.000 1.365 53 K HN 0.983 nan 8.250 nan 0.000 0.466 54 Q N -2.028 117.723 119.800 -0.081 0.000 1.878 54 Q HA -0.421 3.932 4.340 0.023 0.000 0.169 54 Q C 0.753 176.690 176.000 -0.105 0.000 2.892 54 Q CA 2.497 58.257 55.803 -0.073 0.000 0.390 54 Q CB -1.337 27.371 28.738 -0.050 0.000 0.392 54 Q HN 0.709 nan 8.270 nan 0.000 0.434 55 N N 0.227 118.831 118.700 -0.159 0.000 2.257 55 N HA 0.098 4.851 4.740 0.023 0.000 0.200 55 N C -0.121 175.252 175.510 -0.228 0.000 1.163 55 N CA -0.079 52.879 53.050 -0.153 0.000 0.891 55 N CB 0.298 38.716 38.487 -0.116 0.000 1.067 55 N HN 0.125 nan 8.380 nan 0.000 0.497 56 R N 1.481 121.729 120.500 -0.420 0.000 2.679 56 R HA 0.210 4.564 4.340 0.023 0.000 0.268 56 R C 0.120 176.146 176.300 -0.457 0.000 1.044 56 R CA 0.199 55.940 56.100 -0.598 0.000 1.105 56 R CB 0.395 29.895 30.300 -1.333 0.000 0.989 56 R HN 0.133 nan 8.270 nan 0.000 0.447 57 K N 0.409 120.708 120.400 -0.169 0.000 2.318 57 K HA 0.761 5.095 4.320 0.023 0.000 0.249 57 K C -0.768 175.960 176.600 0.213 0.000 0.942 57 K CA -0.815 55.495 56.287 0.038 0.000 0.808 57 K CB 2.633 35.162 32.500 0.048 0.000 1.189 57 K HN 0.729 nan 8.250 nan 0.000 0.428 58 A N 2.020 124.979 122.820 0.232 0.000 2.608 58 A HA 0.627 4.961 4.320 0.023 0.000 0.292 58 A C -1.624 176.028 177.584 0.113 0.000 1.066 58 A CA -0.743 51.406 52.037 0.186 0.000 0.676 58 A CB 1.029 20.153 19.000 0.206 0.000 1.277 58 A HN 0.505 nan 8.150 nan 0.000 0.413 59 L N 2.157 123.426 121.223 0.077 0.000 2.317 59 L HA 0.557 4.911 4.340 0.023 0.000 0.281 59 L C -0.648 176.218 176.870 -0.007 0.000 1.024 59 L CA -0.758 54.142 54.840 0.101 0.000 0.810 59 L CB 1.391 43.556 42.059 0.177 0.000 1.240 59 L HN 0.507 nan 8.230 nan 0.000 0.427 60 I N 3.399 123.957 120.570 -0.021 0.000 2.525 60 I HA 0.535 4.718 4.170 0.023 0.000 0.301 60 I C -0.470 175.556 176.117 -0.152 0.000 0.992 60 I CA -0.589 60.600 61.300 -0.184 0.000 1.162 60 I CB 1.459 39.386 38.000 -0.123 0.000 1.332 60 I HN 0.436 nan 8.210 nan 0.000 0.458 61 F N 1.407 121.159 119.950 -0.330 0.000 2.654 61 F HA 0.662 5.199 4.527 0.017 0.000 0.314 61 F C 0.326 176.022 175.800 -0.174 0.000 1.116 61 F CA -0.381 57.420 58.000 -0.331 0.000 1.017 61 F CB 0.591 39.113 39.000 -0.797 0.000 1.285 61 F HN 0.796 nan 8.300 nan 0.000 0.448 62 G N 1.720 110.541 108.800 0.034 0.000 2.672 62 G HA2 -0.045 3.929 3.960 0.023 0.000 0.324 62 G HA3 -0.045 3.929 3.960 0.023 0.000 0.324 62 G C 0.665 175.492 174.900 -0.122 0.000 1.286 62 G CA 1.199 46.300 45.100 0.002 0.000 1.004 62 G HN 2.107 nan 8.290 nan 0.000 0.548 63 A N -0.240 122.502 122.820 -0.130 0.000 2.545 63 A HA 0.622 4.956 4.320 0.023 0.000 0.277 63 A C 0.828 178.265 177.584 -0.246 0.000 1.301 63 A CA 1.145 53.089 52.037 -0.154 0.000 0.935 63 A CB 0.160 19.110 19.000 -0.083 0.000 1.093 63 A HN 0.626 nan 8.150 nan 0.000 0.519 64 Q N -0.262 119.252 119.800 -0.476 0.000 2.668 64 Q HA 0.670 5.023 4.340 0.023 0.000 0.298 64 Q C -0.844 174.546 176.000 -1.017 0.000 1.071 64 Q CA -0.987 54.447 55.803 -0.616 0.000 0.789 64 Q CB 1.951 30.394 28.738 -0.492 0.000 1.497 64 Q HN 0.468 nan 8.270 nan 0.000 0.460 65 K N -0.940 119.021 120.400 -0.732 0.000 2.578 65 K HA 0.594 4.928 4.320 0.023 0.000 0.287 65 K C -1.523 175.010 176.600 -0.112 0.000 1.010 65 K CA -0.817 55.142 56.287 -0.545 0.000 0.889 65 K CB 1.200 33.482 32.500 -0.365 0.000 1.514 65 K HN 0.327 nan 8.250 nan 0.000 0.424 66 I N 2.239 122.820 120.570 0.018 0.000 2.447 66 I HA 0.293 4.477 4.170 0.023 0.000 0.287 66 I C -0.999 175.132 176.117 0.022 0.000 1.023 66 I CA -0.824 60.532 61.300 0.094 0.000 1.083 66 I CB 1.335 39.420 38.000 0.141 0.000 1.245 66 I HN 0.633 nan 8.210 nan 0.000 0.434 67 N N 6.538 125.233 118.700 -0.009 0.000 2.518 67 N HA 0.519 5.273 4.740 0.023 0.000 0.283 67 N C -0.607 174.909 175.510 0.011 0.000 1.119 67 N CA -0.293 52.774 53.050 0.029 0.000 0.983 67 N CB 1.848 40.333 38.487 -0.004 0.000 1.139 67 N HN 0.428 nan 8.380 nan 0.000 0.465 68 L N 2.200 123.487 121.223 0.106 0.000 2.313 68 L HA 0.416 4.769 4.340 0.023 0.000 0.283 68 L C -0.086 176.939 176.870 0.259 0.000 1.013 68 L CA -0.574 54.334 54.840 0.113 0.000 0.816 68 L CB 1.105 43.234 42.059 0.117 0.000 1.236 68 L HN 0.385 nan 8.230 nan 0.000 0.419 69 H N 2.317 121.419 119.070 0.053 0.000 2.547 69 H HA 0.335 4.904 4.556 0.022 0.000 0.342 69 H C -0.899 174.450 175.328 0.034 0.000 1.048 69 H CA -0.896 55.175 56.048 0.037 0.000 1.204 69 H CB 2.213 31.999 29.762 0.040 0.000 1.493 69 H HN 0.558 nan 8.280 nan 0.000 0.511 70 Q N 2.332 122.207 119.800 0.124 0.000 2.259 70 Q HA 0.126 4.480 4.340 0.023 0.000 0.249 70 Q C -0.201 175.835 176.000 0.060 0.000 0.914 70 Q CA -0.603 55.245 55.803 0.076 0.000 0.904 70 Q CB 1.667 30.431 28.738 0.043 0.000 1.213 70 Q HN 0.487 nan 8.270 nan 0.000 0.428 71 Q N 2.314 122.146 119.800 0.053 0.000 2.315 71 Q HA -0.082 4.271 4.340 0.023 0.000 0.289 71 Q C -0.299 175.716 176.000 0.025 0.000 1.044 71 Q CA 0.600 56.428 55.803 0.041 0.000 0.920 71 Q CB 0.447 29.205 28.738 0.034 0.000 1.214 71 Q HN 0.440 nan 8.270 nan 0.000 0.392 75 F N 0.279 120.111 119.950 -0.196 0.000 2.628 75 F HA 0.551 5.092 4.527 0.023 0.000 0.346 75 F C 1.874 177.669 175.800 -0.007 0.000 1.188 75 F CA 1.381 59.331 58.000 -0.085 0.000 1.376 75 F CB -0.683 38.272 39.000 -0.076 0.000 1.104 75 F HN 1.433 nan 8.300 nan 0.000 0.616 76 E N 1.190 121.391 120.200 0.001 0.000 2.097 76 E HA -0.082 4.282 4.350 0.023 0.000 0.196 76 E C -0.544 176.077 176.600 0.036 0.000 1.000 76 E CA 1.343 57.753 56.400 0.017 0.000 0.804 76 E CB -2.321 27.386 29.700 0.012 0.000 0.740 76 E HN 0.723 nan 8.360 nan 0.000 0.454 77 P HA 0.218 nan 4.420 nan 0.000 0.273 77 P C -0.629 176.725 177.300 0.089 0.000 1.428 77 P CA 0.293 63.430 63.100 0.062 0.000 0.995 77 P CB 0.587 32.325 31.700 0.063 0.000 1.286 78 K N 1.825 122.271 120.400 0.076 0.000 2.454 78 K HA 0.618 4.952 4.320 0.023 0.000 0.279 78 K C -1.200 175.436 176.600 0.060 0.000 1.020 78 K CA -0.944 55.396 56.287 0.088 0.000 0.850 78 K CB 0.478 33.054 32.500 0.126 0.000 1.529 78 K HN 0.145 nan 8.250 nan 0.000 0.390 79 A N 0.942 123.795 122.820 0.056 0.000 2.498 79 A HA 0.241 4.575 4.320 0.023 0.000 0.239 79 A C 1.388 178.994 177.584 0.036 0.000 1.068 79 A CA 0.540 52.601 52.037 0.039 0.000 0.766 79 A CB -0.270 18.750 19.000 0.034 0.000 1.003 79 A HN 0.904 nan 8.150 nan 0.000 0.497 80 S N 2.099 117.815 115.700 0.027 0.000 2.420 80 S HA -0.167 4.316 4.470 0.023 0.000 0.237 80 S C 0.843 175.458 174.600 0.024 0.000 1.023 80 S CA 1.605 59.819 58.200 0.024 0.000 0.991 80 S CB -0.188 63.023 63.200 0.018 0.000 0.792 80 S HN 0.691 nan 8.310 nan 0.000 0.488 81 R N 1.543 122.058 120.500 0.025 0.000 2.644 81 R HA 0.414 4.767 4.340 0.023 0.000 0.271 81 R C -3.167 173.150 176.300 0.029 0.000 1.687 81 R CA -1.499 54.615 56.100 0.025 0.000 1.655 81 R CB 1.068 31.379 30.300 0.019 0.000 1.285 81 R HN 0.266 nan 8.270 nan 0.000 0.643 82 P HA 0.002 nan 4.420 nan 0.000 0.262 82 P C -0.778 176.545 177.300 0.038 0.000 1.182 82 P CA 0.447 63.574 63.100 0.045 0.000 0.761 82 P CB 0.888 32.624 31.700 0.061 0.000 0.795 83 T N 4.453 119.029 114.554 0.036 0.000 3.143 83 T HA 0.335 4.699 4.350 0.023 0.000 0.312 83 T C -2.766 171.954 174.700 0.032 0.000 0.986 83 T CA -1.346 60.772 62.100 0.031 0.000 1.024 83 T CB 1.384 70.266 68.868 0.024 0.000 1.030 83 T HN 0.085 nan 8.240 nan 0.000 0.448 84 P HA 0.324 nan 4.420 nan 0.000 0.268 84 P C 1.070 178.384 177.300 0.024 0.000 1.205 84 P CA 0.809 63.929 63.100 0.032 0.000 0.771 84 P CB 0.390 32.107 31.700 0.028 0.000 0.858 85 G N 2.088 110.903 108.800 0.026 0.000 2.153 85 G HA2 -0.285 3.689 3.960 0.023 0.000 0.252 85 G HA3 -0.285 3.689 3.960 0.023 0.000 0.252 85 G C 0.780 175.694 174.900 0.023 0.000 0.994 85 G CA 0.578 45.689 45.100 0.018 0.000 0.698 85 G HN 0.627 nan 8.290 nan 0.000 0.521 86 S N -1.388 114.330 115.700 0.029 0.000 2.556 86 S HA 0.712 5.195 4.470 0.023 0.000 0.216 86 S C 1.161 175.779 174.600 0.031 0.000 0.970 86 S CA 1.032 59.247 58.200 0.026 0.000 0.912 86 S CB 0.698 63.913 63.200 0.024 0.000 0.790 86 S HN 1.774 nan 8.310 nan 0.000 0.504 87 A N 1.376 124.222 122.820 0.043 0.000 2.302 87 A HA 0.622 4.956 4.320 0.023 0.000 0.285 87 A C -0.320 177.295 177.584 0.052 0.000 1.105 87 A CA -0.445 51.621 52.037 0.048 0.000 0.816 87 A CB 0.534 19.576 19.000 0.070 0.000 1.067 87 A HN 0.315 nan 8.150 nan 0.000 0.489 88 D N 1.661 122.084 120.400 0.038 0.000 2.323 88 D HA 0.453 5.106 4.640 0.023 0.000 0.242 88 D C -1.392 174.905 176.300 -0.006 0.000 1.347 88 D CA -0.033 53.990 54.000 0.039 0.000 0.988 88 D CB 0.455 41.278 40.800 0.037 0.000 1.314 88 D HN 0.441 nan 8.370 nan 0.000 0.564 89 L N 1.551 122.757 121.223 -0.029 0.000 2.354 89 L HA 0.627 4.981 4.340 0.023 0.000 0.269 89 L C -0.202 176.504 176.870 -0.272 0.000 1.005 89 L CA -1.099 53.624 54.840 -0.194 0.000 0.819 89 L CB 2.431 44.314 42.059 -0.293 0.000 1.311 89 L HN 0.346 nan 8.230 nan 0.000 0.423 90 C N 2.210 121.273 119.300 -0.395 0.000 2.369 90 C HA 0.730 5.203 4.460 0.023 0.000 0.322 90 C C -0.667 174.071 174.990 -0.419 0.000 1.258 90 C CA -0.514 58.321 59.018 -0.305 0.000 1.487 90 C CB 0.021 27.649 27.740 -0.186 0.000 2.165 90 C HN 0.575 nan 8.230 nan 0.000 0.483 91 F N 6.009 125.940 119.950 -0.032 0.000 2.480 91 F HA 0.660 5.201 4.527 0.023 0.000 0.329 91 F C 0.316 176.115 175.800 -0.001 0.000 1.091 91 F CA -0.981 57.011 58.000 -0.013 0.000 0.972 91 F CB 1.163 40.161 39.000 -0.004 0.000 1.150 91 F HN 0.276 nan 8.300 nan 0.000 0.467 92 I N 1.679 122.395 120.570 0.243 0.000 2.385 92 I HA 0.326 4.509 4.170 0.023 0.000 0.294 92 I C 0.210 176.430 176.117 0.171 0.000 0.988 92 I CA -0.235 61.176 61.300 0.185 0.000 1.265 92 I CB 1.289 39.430 38.000 0.236 0.000 1.388 92 I HN 0.500 nan 8.210 nan 0.000 0.480 93 T N 2.979 117.607 114.554 0.123 0.000 2.893 93 T HA 0.354 4.718 4.350 0.023 0.000 0.291 93 T C 0.824 175.575 174.700 0.085 0.000 1.028 93 T CA -0.395 61.762 62.100 0.094 0.000 0.995 93 T CB 1.115 70.016 68.868 0.055 0.000 1.051 93 T HN 0.679 nan 8.240 nan 0.000 0.470 94 S N 1.801 117.545 115.700 0.073 0.000 2.548 94 S HA 0.151 4.635 4.470 0.023 0.000 0.215 94 S C 0.793 175.419 174.600 0.043 0.000 0.976 94 S CA -0.278 57.960 58.200 0.062 0.000 0.908 94 S CB -0.168 63.065 63.200 0.055 0.000 0.781 94 S HN 0.687 nan 8.310 nan 0.000 0.519 95 T N 5.091 119.666 114.554 0.035 0.000 2.851 95 T HA 0.314 4.678 4.350 0.023 0.000 0.298 95 T C -2.693 172.016 174.700 0.016 0.000 0.977 95 T CA -0.946 61.166 62.100 0.019 0.000 1.126 95 T CB 0.638 69.511 68.868 0.008 0.000 0.916 95 T HN 0.111 nan 8.240 nan 0.000 0.529 96 P HA -0.013 nan 4.420 nan 0.000 0.259 96 P C 0.942 178.244 177.300 0.003 0.000 1.163 96 P CA -0.104 63.002 63.100 0.010 0.000 0.760 96 P CB 0.285 31.990 31.700 0.007 0.000 0.762 97 I N 4.613 125.184 120.570 0.003 0.000 2.118 97 I HA -0.334 3.850 4.170 0.023 0.000 0.241 97 I C 1.544 177.657 176.117 -0.007 0.000 1.070 97 I CA 1.941 63.239 61.300 -0.005 0.000 1.327 97 I CB -0.569 37.427 38.000 -0.007 0.000 1.034 97 I HN 0.300 nan 8.210 nan 0.000 0.405 98 N N 0.750 119.448 118.700 -0.003 0.000 2.205 98 N HA -0.191 4.562 4.740 0.023 0.000 0.186 98 N C 1.511 177.017 175.510 -0.008 0.000 1.015 98 N CA 1.656 54.704 53.050 -0.004 0.000 0.862 98 N CB -0.561 37.925 38.487 -0.001 0.000 0.986 98 N HN 0.490 nan 8.380 nan 0.000 0.429 99 D N -0.290 120.105 120.400 -0.009 0.000 2.144 99 D HA -0.039 4.615 4.640 0.023 0.000 0.200 99 D C 1.989 178.275 176.300 -0.022 0.000 0.978 99 D CA 0.423 54.415 54.000 -0.013 0.000 0.833 99 D CB 0.012 40.806 40.800 -0.010 0.000 0.961 99 D HN -0.034 nan 8.370 nan 0.000 0.470 100 V N 0.204 120.105 119.914 -0.023 0.000 2.287 100 V HA -0.231 3.902 4.120 0.023 0.000 0.248 100 V C 2.494 178.565 176.094 -0.038 0.000 1.053 100 V CA 1.131 63.410 62.300 -0.035 0.000 1.027 100 V CB -0.595 31.209 31.823 -0.032 0.000 0.646 100 V HN 0.102 nan 8.190 nan 0.000 0.447 101 V N -0.235 119.664 119.914 -0.024 0.000 2.282 101 V HA -0.310 3.824 4.120 0.023 0.000 0.249 101 V C 2.701 178.782 176.094 -0.022 0.000 1.057 101 V CA 2.553 64.842 62.300 -0.018 0.000 1.032 101 V CB -0.836 30.983 31.823 -0.006 0.000 0.645 101 V HN 0.619 nan 8.190 nan 0.000 0.447 102 S N -0.861 114.826 115.700 -0.022 0.000 2.368 102 S HA -0.252 4.232 4.470 0.023 0.000 0.225 102 S C 1.955 176.535 174.600 -0.034 0.000 1.030 102 S CA 2.041 60.227 58.200 -0.023 0.000 0.999 102 S CB -0.272 62.916 63.200 -0.019 0.000 0.844 102 S HN 0.729 nan 8.310 nan 0.000 0.459 103 E N 0.513 120.687 120.200 -0.043 0.000 2.038 103 E HA -0.139 4.225 4.350 0.023 0.000 0.195 103 E C 2.087 178.642 176.600 -0.076 0.000 1.000 103 E CA 1.631 57.995 56.400 -0.061 0.000 0.803 103 E CB -0.318 29.339 29.700 -0.072 0.000 0.750 103 E HN 0.557 nan 8.360 nan 0.000 0.448 104 I N 1.030 121.554 120.570 -0.078 0.000 2.151 104 I HA -0.326 3.857 4.170 0.023 0.000 0.243 104 I C 2.405 178.487 176.117 -0.058 0.000 1.080 104 I CA 1.167 62.416 61.300 -0.085 0.000 1.339 104 I CB -0.293 37.670 38.000 -0.062 0.000 1.039 104 I HN 0.146 nan 8.210 nan 0.000 0.409 105 L N -0.127 121.074 121.223 -0.038 0.000 2.027 105 L HA -0.236 4.117 4.340 0.023 0.000 0.206 105 L C 2.649 179.501 176.870 -0.030 0.000 1.074 105 L CA 1.414 56.239 54.840 -0.025 0.000 0.745 105 L CB -0.681 41.368 42.059 -0.016 0.000 0.898 105 L HN 0.301 nan 8.230 nan 0.000 0.433 106 Q N -0.223 119.555 119.800 -0.036 0.000 2.234 106 Q HA -0.202 4.152 4.340 0.023 0.000 0.206 106 Q C 2.142 178.116 176.000 -0.043 0.000 0.980 106 Q CA 1.504 57.286 55.803 -0.035 0.000 0.869 106 Q CB -0.217 28.499 28.738 -0.037 0.000 0.912 106 Q HN 0.566 nan 8.270 nan 0.000 0.436 107 A N -0.159 122.626 122.820 -0.059 0.000 2.208 107 A HA 0.267 4.600 4.320 0.023 0.000 0.209 107 A C 1.448 179.004 177.584 -0.048 0.000 1.161 107 A CA 0.793 52.788 52.037 -0.070 0.000 0.782 107 A CB -0.123 18.806 19.000 -0.119 0.000 0.816 107 A HN 0.449 nan 8.150 nan 0.000 0.477 108 G N -0.887 107.894 108.800 -0.032 0.000 2.132 108 G HA2 -0.163 3.810 3.960 0.023 0.000 0.228 108 G HA3 -0.163 3.810 3.960 0.023 0.000 0.228 108 G C -0.139 174.761 174.900 -0.000 0.000 1.000 108 G CA 0.126 45.218 45.100 -0.014 0.000 0.693 108 G HN 0.292 nan 8.290 nan 0.000 0.515 109 I N 1.324 121.891 120.570 -0.005 0.000 2.353 109 I HA 0.487 4.671 4.170 0.023 0.000 0.293 109 I C 1.025 177.158 176.117 0.026 0.000 0.992 109 I CA -0.723 60.593 61.300 0.028 0.000 1.268 109 I CB 1.290 39.302 38.000 0.020 0.000 1.387 109 I HN 0.202 nan 8.210 nan 0.000 0.478 110 S N 6.641 122.364 115.700 0.038 0.000 2.580 110 S HA 0.465 4.949 4.470 0.023 0.000 0.274 110 S C -0.195 174.429 174.600 0.040 0.000 1.329 110 S CA -0.472 57.745 58.200 0.029 0.000 1.036 110 S CB 0.388 63.602 63.200 0.024 0.000 0.919 110 S HN 0.386 nan 8.310 nan 0.000 0.515 111 I N 5.349 125.939 120.570 0.034 0.000 2.321 111 I HA 0.179 4.362 4.170 0.023 0.000 0.291 111 I C 1.006 177.151 176.117 0.047 0.000 0.998 111 I CA -0.568 60.762 61.300 0.050 0.000 1.227 111 I CB 1.695 39.720 38.000 0.043 0.000 1.368 111 I HN 0.528 nan 8.210 nan 0.000 0.466 112 V N 4.743 124.697 119.914 0.067 0.000 2.379 112 V HA -0.070 4.063 4.120 0.023 0.000 0.245 112 V C 0.765 176.860 176.094 0.002 0.000 1.044 112 V CA 1.487 63.806 62.300 0.032 0.000 1.036 112 V CB -0.444 31.405 31.823 0.044 0.000 0.664 112 V HN 0.860 nan 8.190 nan 0.000 0.453 113 E N -2.524 117.708 120.200 0.054 0.000 2.409 113 E HA 0.480 4.843 4.350 0.023 0.000 0.280 113 E C -0.512 176.185 176.600 0.163 0.000 1.079 113 E CA 0.114 56.532 56.400 0.029 0.000 0.840 113 E CB 1.835 31.440 29.700 -0.158 0.000 1.309 113 E HN 0.402 nan 8.360 nan 0.000 0.447 114 G N 1.767 110.636 108.800 0.115 0.000 2.603 114 G HA2 -0.060 3.913 3.960 0.023 0.000 0.686 114 G HA3 -0.060 3.913 3.960 0.023 0.000 0.686 114 G C -2.743 172.197 174.900 0.067 0.000 1.286 114 G CA -0.499 44.677 45.100 0.126 0.000 0.871 114 G HN 0.460 nan 8.290 nan 0.000 0.568 115 P HA 0.510 nan 4.420 nan 0.000 0.271 115 P C -0.525 176.806 177.300 0.052 0.000 1.220 115 P CA -0.067 63.061 63.100 0.047 0.000 0.768 115 P CB 1.727 33.439 31.700 0.021 0.000 0.848 116 V N 2.172 122.129 119.914 0.071 0.000 2.888 116 V HA 0.240 4.374 4.120 0.023 0.000 0.309 116 V C -0.406 175.719 176.094 0.051 0.000 1.114 116 V CA -1.013 61.326 62.300 0.065 0.000 0.940 116 V CB 2.142 34.018 31.823 0.088 0.000 1.021 116 V HN 0.649 nan 8.190 nan 0.000 0.426 117 E N 5.344 125.562 120.200 0.029 0.000 2.366 117 E HA 0.321 4.684 4.350 0.023 0.000 0.266 117 E C -0.632 175.980 176.600 0.019 0.000 1.015 117 E CA -0.202 56.205 56.400 0.011 0.000 0.906 117 E CB 0.517 30.221 29.700 0.007 0.000 0.979 117 E HN 0.497 nan 8.360 nan 0.000 0.443 118 R N 2.047 122.544 120.500 -0.005 0.000 2.869 118 R HA 0.396 4.749 4.340 0.023 0.000 0.263 118 R C -1.010 175.268 176.300 -0.036 0.000 1.066 118 R CA -0.777 55.324 56.100 0.002 0.000 0.960 118 R CB 1.821 32.136 30.300 0.025 0.000 1.221 118 R HN 0.444 nan 8.270 nan 0.000 0.474 119 T N 0.855 115.396 114.554 -0.022 0.000 2.743 119 T HA 0.433 4.797 4.350 0.023 0.000 0.292 119 T C 0.356 175.028 174.700 -0.047 0.000 0.972 119 T CA -0.449 61.636 62.100 -0.025 0.000 0.967 119 T CB 1.312 70.182 68.868 0.003 0.000 0.926 119 T HN 0.628 nan 8.240 nan 0.000 0.459 120 G N 1.181 109.929 108.800 -0.086 0.000 2.543 120 G HA2 0.523 4.497 3.960 0.023 0.000 0.290 120 G HA3 0.523 4.497 3.960 0.023 0.000 0.290 120 G C 1.077 176.023 174.900 0.076 0.000 1.310 120 G CA -0.341 44.709 45.100 -0.084 0.000 1.025 120 G HN 0.746 nan 8.290 nan 0.000 0.502 121 A N -1.418 121.491 122.820 0.148 0.000 2.066 121 A HA 0.162 4.495 4.320 0.023 0.000 0.218 121 A C 1.977 179.647 177.584 0.143 0.000 1.157 121 A CA 2.088 54.200 52.037 0.124 0.000 0.670 121 A CB -0.082 18.979 19.000 0.101 0.000 0.804 121 A HN 0.503 nan 8.150 nan 0.000 0.453 122 T N -1.876 112.833 114.554 0.257 0.000 3.004 122 T HA 0.495 4.858 4.350 0.023 0.000 0.266 122 T C 0.550 175.377 174.700 0.212 0.000 0.986 122 T CA 0.690 62.877 62.100 0.144 0.000 0.902 122 T CB 0.788 69.621 68.868 -0.059 0.000 1.118 122 T HN 0.851 nan 8.240 nan 0.000 0.522 123 G N 0.463 109.500 108.800 0.394 0.000 2.335 123 G HA2 0.374 4.347 3.960 0.023 0.000 0.291 123 G HA3 0.374 4.347 3.960 0.023 0.000 0.291 123 G C -2.038 172.972 174.900 0.182 0.000 1.261 123 G CA -0.808 44.461 45.100 0.281 0.000 0.871 123 G HN -0.053 nan 8.290 nan 0.000 0.491 124 E N 0.262 120.528 120.200 0.109 0.000 2.354 124 E HA 0.525 4.889 4.350 0.023 0.000 0.269 124 E C 0.375 176.900 176.600 -0.125 0.000 1.036 124 E CA -0.047 56.349 56.400 -0.006 0.000 0.876 124 E CB 1.502 31.213 29.700 0.019 0.000 1.009 124 E HN 0.699 nan 8.360 nan 0.000 0.416 128 I N 2.552 123.037 120.570 -0.143 0.000 2.465 128 I HA 0.705 4.888 4.170 0.023 0.000 0.291 128 I C -1.969 174.094 176.117 -0.089 0.000 1.014 128 I CA -0.470 60.819 61.300 -0.018 0.000 1.093 128 I CB 0.823 38.818 38.000 -0.009 0.000 1.267 128 I HN 0.620 nan 8.210 nan 0.000 0.431 129 Y N 7.319 127.627 120.300 0.014 0.000 2.409 129 Y HA 0.758 5.320 4.550 0.019 0.000 0.339 129 Y C 0.201 176.119 175.900 0.029 0.000 1.033 129 Y CA -0.702 57.413 58.100 0.024 0.000 1.094 129 Y CB 1.449 39.917 38.460 0.014 0.000 1.210 129 Y HN 0.543 nan 8.280 nan 0.000 0.456 130 I N -1.072 119.613 120.570 0.193 0.000 3.195 130 I HA 0.748 4.931 4.170 0.023 0.000 0.313 130 I C -1.395 174.793 176.117 0.117 0.000 1.237 130 I CA -1.508 59.877 61.300 0.141 0.000 0.963 130 I CB 2.862 40.946 38.000 0.141 0.000 1.278 130 I HN 0.440 nan 8.210 nan 0.000 0.460 131 R N 1.390 121.924 120.500 0.056 0.000 2.711 131 R HA 0.422 4.775 4.340 0.023 0.000 0.284 131 R C -1.279 174.844 176.300 -0.295 0.000 0.968 131 R CA -0.784 55.286 56.100 -0.050 0.000 0.924 131 R CB 1.807 32.076 30.300 -0.051 0.000 1.162 131 R HN 0.792 nan 8.270 nan 0.000 0.465 132 D N 1.943 122.056 120.400 -0.479 0.000 2.451 132 D HA 0.171 4.825 4.640 0.023 0.000 0.259 132 D C -1.800 174.079 176.300 -0.701 0.000 1.201 132 D CA -2.040 51.263 54.000 -1.162 0.000 1.028 132 D CB 0.196 40.534 40.800 -0.770 0.000 1.095 132 D HN 0.083 nan 8.370 nan 0.000 0.539 133 P HA -0.112 nan 4.420 nan 0.000 0.217 133 P C 0.463 177.671 177.300 -0.153 0.000 1.148 133 P CA 1.254 64.180 63.100 -0.289 0.000 0.828 133 P CB 0.162 31.756 31.700 -0.177 0.000 0.783 134 D N -2.648 117.679 120.400 -0.123 0.000 2.339 134 D HA 0.110 4.764 4.640 0.023 0.000 0.217 134 D C 1.409 177.681 176.300 -0.047 0.000 1.050 134 D CA 0.901 54.870 54.000 -0.051 0.000 0.856 134 D CB 0.294 41.091 40.800 -0.005 0.000 0.922 134 D HN 0.156 nan 8.370 nan 0.000 0.518 135 G N 1.462 110.213 108.800 -0.081 0.000 2.179 135 G HA2 -0.239 3.735 3.960 0.023 0.000 0.220 135 G HA3 -0.239 3.735 3.960 0.023 0.000 0.220 135 G C 0.066 174.952 174.900 -0.022 0.000 0.990 135 G CA -0.434 44.635 45.100 -0.051 0.000 0.646 135 G HN 0.284 nan 8.290 nan 0.000 0.517 136 N N 0.006 118.699 118.700 -0.011 0.000 2.454 136 N HA 0.423 5.176 4.740 0.023 0.000 0.254 136 N C -0.007 175.533 175.510 0.049 0.000 1.228 136 N CA -0.271 52.804 53.050 0.041 0.000 0.900 136 N CB 1.002 39.547 38.487 0.097 0.000 1.089 136 N HN 0.275 nan 8.380 nan 0.000 0.449 137 L N 3.588 124.857 121.223 0.077 0.000 2.290 137 L HA 0.390 4.743 4.340 0.023 0.000 0.284 137 L C -1.086 175.868 176.870 0.141 0.000 1.078 137 L CA -0.144 54.762 54.840 0.110 0.000 0.815 137 L CB 0.399 42.533 42.059 0.126 0.000 1.162 137 L HN 0.448 nan 8.230 nan 0.000 0.435 138 I N 4.790 125.457 120.570 0.161 0.000 2.406 138 I HA 0.385 4.568 4.170 0.023 0.000 0.290 138 I C -0.150 176.015 176.117 0.081 0.000 0.999 138 I CA -0.355 61.056 61.300 0.185 0.000 1.124 138 I CB 1.496 39.651 38.000 0.260 0.000 1.289 138 I HN 0.664 nan 8.210 nan 0.000 0.441 139 E N 6.451 126.640 120.200 -0.020 0.000 2.129 139 E HA 0.435 4.799 4.350 0.023 0.000 0.268 139 E C -1.229 175.311 176.600 -0.100 0.000 0.900 139 E CA -0.635 55.599 56.400 -0.277 0.000 0.755 139 E CB 1.405 30.837 29.700 -0.447 0.000 1.117 139 E HN 0.303 nan 8.360 nan 0.000 0.410 140 I N 3.293 123.799 120.570 -0.106 0.000 2.339 140 I HA 0.310 4.494 4.170 0.023 0.000 0.290 140 I C -0.152 175.915 176.117 -0.082 0.000 0.994 140 I CA -0.409 60.882 61.300 -0.014 0.000 1.191 140 I CB 1.004 38.995 38.000 -0.015 0.000 1.343 140 I HN 0.393 nan 8.210 nan 0.000 0.458 141 S N 5.656 121.325 115.700 -0.051 0.000 2.627 141 S HA 0.614 5.098 4.470 0.023 0.000 0.283 141 S C -0.781 173.792 174.600 -0.045 0.000 1.127 141 S CA -0.779 57.365 58.200 -0.094 0.000 0.863 141 S CB 3.043 66.138 63.200 -0.176 0.000 1.121 141 S HN 0.606 nan 8.310 nan 0.000 0.479 142 Q N 0.503 120.263 119.800 -0.067 0.000 2.347 142 Q HA 0.460 4.814 4.340 0.023 0.000 0.271 142 Q C -1.954 174.024 176.000 -0.036 0.000 1.064 142 Q CA -0.571 55.234 55.803 0.004 0.000 0.800 142 Q CB 1.375 30.125 28.738 0.020 0.000 1.304 142 Q HN 0.721 nan 8.270 nan 0.000 0.438 143 Y N 1.250 121.558 120.300 0.012 0.000 2.346 143 Y HA 0.172 4.735 4.550 0.022 0.000 0.330 143 Y C 0.524 176.430 175.900 0.010 0.000 1.178 143 Y CA 0.034 58.140 58.100 0.011 0.000 1.331 143 Y CB 1.016 39.483 38.460 0.013 0.000 1.253 143 Y HN 0.375 nan 8.280 nan 0.000 0.529 144 V N 0.000 120.000 119.914 0.143 0.000 2.409 144 V HA 0.000 4.134 4.120 0.023 0.000 0.244 144 V CA 0.000 62.355 62.300 0.092 0.000 1.235 144 V CB 0.000 31.855 31.823 0.053 0.000 1.184 144 V HN 0.000 nan 8.190 nan 0.000 0.556