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_A 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 0.000 176.109 176.117 -0.013 0.000 1.063 20 I CA 0.000 61.294 61.300 -0.010 0.000 1.566 20 I CB 0.000 37.994 38.000 -0.009 0.000 1.214 21 I N 5.244 125.806 120.570 -0.013 0.000 2.371 21 I HA 0.178 4.366 4.170 0.030 0.000 0.290 21 I C 0.875 176.982 176.117 -0.016 0.000 1.028 21 I CA 0.223 61.513 61.300 -0.017 0.000 1.345 21 I CB 0.945 38.935 38.000 -0.018 0.000 1.407 21 I HN 0.612 nan 8.210 nan 0.000 0.501 22 D N 6.077 126.465 120.400 -0.019 0.000 2.259 22 D HA 0.068 4.726 4.640 0.030 0.000 0.216 22 D C 0.815 177.105 176.300 -0.017 0.000 0.961 22 D CA 0.687 54.676 54.000 -0.018 0.000 0.878 22 D CB 0.834 41.623 40.800 -0.020 0.000 1.009 22 D HN 0.621 nan 8.370 nan 0.000 0.490 23 R N -0.709 119.777 120.500 -0.023 0.000 2.780 23 R HA 0.436 4.794 4.340 0.030 0.000 0.280 23 R C -1.510 174.770 176.300 -0.034 0.000 1.016 23 R CA -0.730 55.358 56.100 -0.021 0.000 0.854 23 R CB 0.434 30.722 30.300 -0.019 0.000 1.293 23 R HN -0.213 nan 8.270 nan 0.000 0.483 24 I N 1.292 121.845 120.570 -0.029 0.000 2.395 24 I HA 0.094 4.282 4.170 0.030 0.000 0.289 24 I C 0.428 176.511 176.117 -0.057 0.000 1.023 24 I CA 0.059 61.331 61.300 -0.047 0.000 1.350 24 I CB 1.492 39.480 38.000 -0.019 0.000 1.409 24 I HN 0.791 nan 8.210 nan 0.000 0.507 25 D N 3.525 123.860 120.400 -0.109 0.000 2.290 25 D HA 0.005 4.663 4.640 0.030 0.000 0.224 25 D C 0.072 176.360 176.300 -0.019 0.000 0.967 25 D CA 1.161 55.110 54.000 -0.085 0.000 0.893 25 D CB 0.400 41.145 40.800 -0.091 0.000 1.037 25 D HN 0.731 nan 8.370 nan 0.000 0.477 26 H N -2.570 116.473 119.070 -0.046 0.000 2.883 26 H HA 0.564 5.136 4.556 0.027 0.000 0.277 26 H C -1.466 173.867 175.328 0.009 0.000 1.451 26 H CA -1.125 54.907 56.048 -0.027 0.000 1.157 26 H CB 0.549 30.268 29.762 -0.072 0.000 1.851 26 H HN 0.009 nan 8.280 nan 0.000 0.566 27 L N -1.816 119.557 121.223 0.250 0.000 2.600 27 L HA 0.825 5.183 4.340 0.030 0.000 0.257 27 L C -1.636 175.327 176.870 0.155 0.000 1.048 27 L CA -1.240 53.689 54.840 0.149 0.000 0.869 27 L CB 1.590 43.701 42.059 0.086 0.000 1.482 27 L HN 0.551 nan 8.230 nan 0.000 0.408 28 V N 1.906 121.856 119.914 0.060 0.000 2.398 28 V HA 0.550 4.688 4.120 0.030 0.000 0.286 28 V C -0.182 175.895 176.094 -0.029 0.000 1.026 28 V CA -0.357 61.913 62.300 -0.050 0.000 0.868 28 V CB 1.402 33.092 31.823 -0.222 0.000 0.982 28 V HN 0.620 nan 8.190 nan 0.000 0.443 29 L N 3.921 125.139 121.223 -0.008 0.000 2.307 29 L HA 0.511 4.869 4.340 0.030 0.000 0.284 29 L C 0.233 177.132 176.870 0.049 0.000 1.023 29 L CA -0.226 54.634 54.840 0.034 0.000 0.810 29 L CB 2.060 44.152 42.059 0.054 0.000 1.231 29 L HN 0.583 nan 8.230 nan 0.000 0.423 30 T N 3.375 117.967 114.554 0.063 0.000 2.743 30 T HA 0.451 4.819 4.350 0.030 0.000 0.293 30 T C -0.135 174.610 174.700 0.075 0.000 0.945 30 T CA -0.405 61.748 62.100 0.088 0.000 1.030 30 T CB 1.099 70.013 68.868 0.077 0.000 0.912 30 T HN 0.398 nan 8.240 nan 0.000 0.483 31 V N 1.024 120.986 119.914 0.080 0.000 3.001 31 V HA 0.666 4.804 4.120 0.030 0.000 0.314 31 V C 1.045 177.168 176.094 0.047 0.000 1.099 31 V CA -0.649 61.691 62.300 0.067 0.000 0.989 31 V CB 1.796 33.672 31.823 0.087 0.000 1.040 31 V HN 0.752 nan 8.190 nan 0.000 0.434 32 S N 0.314 116.035 115.700 0.035 0.000 2.406 32 S HA 0.018 4.506 4.470 0.030 0.000 0.228 32 S C 0.482 175.097 174.600 0.025 0.000 1.020 32 S CA 1.269 59.482 58.200 0.021 0.000 0.965 32 S CB -0.321 62.886 63.200 0.012 0.000 0.798 32 S HN 1.100 nan 8.310 nan 0.000 0.488 33 D N -0.624 119.799 120.400 0.038 0.000 2.478 33 D HA 0.400 5.058 4.640 0.030 0.000 0.240 33 D C 0.562 176.902 176.300 0.067 0.000 1.364 33 D CA -0.546 53.480 54.000 0.043 0.000 0.987 33 D CB 0.540 41.361 40.800 0.035 0.000 1.328 33 D HN 0.089 nan 8.370 nan 0.000 0.584 34 I N 1.422 122.035 120.570 0.072 0.000 2.151 34 I HA -0.284 3.904 4.170 0.030 0.000 0.243 34 I C 1.995 178.175 176.117 0.105 0.000 1.080 34 I CA 0.984 62.342 61.300 0.096 0.000 1.339 34 I CB -0.138 37.917 38.000 0.092 0.000 1.039 34 I HN 0.348 nan 8.210 nan 0.000 0.409 35 S N 0.182 115.932 115.700 0.084 0.000 2.359 35 S HA -0.196 4.292 4.470 0.030 0.000 0.224 35 S C 2.026 176.685 174.600 0.099 0.000 1.035 35 S CA 2.093 60.343 58.200 0.084 0.000 1.018 35 S CB -0.461 62.776 63.200 0.061 0.000 0.876 35 S HN 0.493 nan 8.310 nan 0.000 0.448 36 T N 1.728 116.336 114.554 0.090 0.000 2.746 36 T HA -0.087 4.281 4.350 0.030 0.000 0.267 36 T C 2.045 176.836 174.700 0.152 0.000 1.039 36 T CA 1.687 63.844 62.100 0.095 0.000 1.142 36 T CB -0.680 68.225 68.868 0.060 0.000 0.866 36 T HN 0.415 nan 8.240 nan 0.000 0.444 37 T N 2.051 116.710 114.554 0.176 0.000 2.777 37 T HA 0.061 4.429 4.350 0.030 0.000 0.266 37 T C 1.985 176.926 174.700 0.401 0.000 1.040 37 T CA 0.813 63.092 62.100 0.298 0.000 1.141 37 T CB -0.380 68.640 68.868 0.253 0.000 0.868 37 T HN 0.320 nan 8.240 nan 0.000 0.444 38 I N 0.604 121.331 120.570 0.262 0.000 2.179 38 I HA -0.185 4.003 4.170 0.030 0.000 0.242 38 I C 2.822 179.063 176.117 0.206 0.000 1.088 38 I CA 1.343 62.783 61.300 0.233 0.000 1.357 38 I CB -0.317 37.778 38.000 0.158 0.000 1.051 38 I HN 0.132 nan 8.210 nan 0.000 0.409 39 R N 0.000 120.599 120.500 0.164 0.000 2.083 39 R HA -0.211 4.147 4.340 0.030 0.000 0.237 39 R C 2.366 178.716 176.300 0.083 0.000 1.137 39 R CA 1.872 58.036 56.100 0.108 0.000 0.951 39 R CB -0.589 29.767 30.300 0.092 0.000 0.851 39 R HN 0.247 nan 8.270 nan 0.000 0.434 40 F N 0.515 120.456 119.950 -0.015 0.000 2.069 40 F HA -0.271 4.283 4.527 0.045 0.000 0.298 40 F C 1.795 177.442 175.800 -0.254 0.000 1.113 40 F CA 1.559 59.469 58.000 -0.150 0.000 1.214 40 F CB -0.502 38.369 39.000 -0.216 0.000 0.978 40 F HN -0.046 nan 8.300 nan 0.000 0.474 41 Y N 0.595 120.818 120.300 -0.129 0.000 2.293 41 Y HA -0.131 4.426 4.550 0.011 0.000 0.291 41 Y C 2.471 178.164 175.900 -0.344 0.000 1.137 41 Y CA 1.719 59.600 58.100 -0.364 0.000 1.202 41 Y CB -0.564 37.843 38.460 -0.089 0.000 0.990 41 Y HN 0.205 nan 8.280 nan 0.000 0.537 42 E N -0.094 120.107 120.200 0.001 0.000 2.051 42 E HA -0.164 4.204 4.350 0.030 0.000 0.189 42 E C 1.894 178.434 176.600 -0.099 0.000 0.979 42 E CA 1.157 57.560 56.400 0.006 0.000 0.803 42 E CB -0.074 29.661 29.700 0.059 0.000 0.761 42 E HN 0.572 nan 8.360 nan 0.000 0.451 43 E N 0.274 120.388 120.200 -0.143 0.000 2.107 43 E HA -0.107 4.261 4.350 0.030 0.000 0.191 43 E C 2.103 178.543 176.600 -0.266 0.000 0.982 43 E CA 0.815 57.116 56.400 -0.164 0.000 0.809 43 E CB 0.305 29.931 29.700 -0.122 0.000 0.756 43 E HN 0.025 nan 8.360 nan 0.000 0.459 44 V N 0.459 120.088 119.914 -0.474 0.000 2.341 44 V HA -0.128 4.010 4.120 0.030 0.000 0.240 44 V C 1.786 177.565 176.094 -0.525 0.000 1.035 44 V CA 1.101 63.056 62.300 -0.575 0.000 1.033 44 V CB -0.094 31.106 31.823 -1.038 0.000 0.678 44 V HN 0.151 nan 8.190 nan 0.000 0.464 45 L N 0.707 121.517 121.223 -0.689 0.000 2.567 45 L HA 0.406 4.764 4.340 0.030 0.000 0.225 45 L C 1.665 178.309 176.870 -0.377 0.000 1.119 45 L CA 1.269 55.712 54.840 -0.663 0.000 0.871 45 L CB -0.524 40.792 42.059 -1.239 0.000 1.036 45 L HN 0.516 nan 8.230 nan 0.000 0.459 46 G N -1.319 107.341 108.800 -0.232 0.000 2.160 46 G HA2 -0.290 3.688 3.960 0.030 0.000 0.251 46 G HA3 -0.290 3.688 3.960 0.030 0.000 0.251 46 G C 0.312 175.338 174.900 0.209 0.000 1.008 46 G CA -0.281 44.812 45.100 -0.013 0.000 0.724 46 G HN 0.061 nan 8.290 nan 0.000 0.514 47 F N 1.040 120.978 119.950 -0.020 0.000 2.435 47 F HA 0.616 5.157 4.527 0.024 0.000 0.316 47 F C 1.126 176.959 175.800 0.055 0.000 1.220 47 F CA -1.098 56.930 58.000 0.046 0.000 1.241 47 F CB 1.158 40.199 39.000 0.069 0.000 1.234 47 F HN 0.019 nan 8.300 nan 0.000 0.569 48 S N 0.409 116.256 115.700 0.245 0.000 2.498 48 S HA 0.680 5.168 4.470 0.030 0.000 0.317 48 S C -0.285 174.391 174.600 0.126 0.000 1.090 48 S CA -0.741 57.544 58.200 0.142 0.000 1.089 48 S CB 1.422 64.671 63.200 0.082 0.000 0.997 48 S HN 0.734 nan 8.310 nan 0.000 0.470 49 A N 2.872 125.767 122.820 0.125 0.000 2.354 49 A HA 0.775 5.113 4.320 0.030 0.000 0.269 49 A C 0.160 177.800 177.584 0.094 0.000 1.109 49 A CA -0.522 51.587 52.037 0.119 0.000 0.800 49 A CB 0.159 19.233 19.000 0.124 0.000 1.045 49 A HN 1.174 nan 8.150 nan 0.000 0.489 50 V N -0.962 119.015 119.914 0.105 0.000 3.159 50 V HA 0.877 5.015 4.120 0.030 0.000 0.308 50 V C -0.455 175.737 176.094 0.163 0.000 1.190 50 V CA -0.577 61.787 62.300 0.106 0.000 1.037 50 V CB 1.662 33.530 31.823 0.076 0.000 1.060 50 V HN 0.784 nan 8.190 nan 0.000 0.437 51 T N 3.788 118.431 114.554 0.149 0.000 2.809 51 T HA 0.785 5.153 4.350 0.030 0.000 0.284 51 T C -0.737 174.074 174.700 0.185 0.000 0.992 51 T CA -0.100 62.082 62.100 0.136 0.000 0.957 51 T CB 0.787 69.687 68.868 0.053 0.000 0.942 51 T HN 0.960 nan 8.240 nan 0.000 0.439 52 F N -0.122 119.810 119.950 -0.031 0.000 2.611 52 F HA 0.704 5.247 4.527 0.026 0.000 0.324 52 F C 0.303 176.059 175.800 -0.073 0.000 1.061 52 F CA -1.583 56.386 58.000 -0.051 0.000 0.954 52 F CB 1.074 40.036 39.000 -0.063 0.000 1.301 52 F HN 0.398 nan 8.300 nan 0.000 0.482 53 K N 1.850 122.215 120.400 -0.058 0.000 3.077 53 K HA -0.363 3.975 4.320 0.030 0.000 0.264 53 K C 0.576 177.036 176.600 -0.232 0.000 1.008 53 K CA 1.312 57.489 56.287 -0.183 0.000 0.740 53 K CB -1.116 31.190 32.500 -0.323 0.000 1.273 53 K HN 0.962 nan 8.250 nan 0.000 0.477 54 Q N -0.816 118.903 119.800 -0.135 0.000 2.858 54 Q HA -0.378 3.980 4.340 0.030 0.000 0.191 54 Q C -0.001 175.929 176.000 -0.116 0.000 2.796 54 Q CA 2.516 58.256 55.803 -0.105 0.000 0.359 54 Q CB -0.872 27.810 28.738 -0.093 0.000 0.330 54 Q HN 0.712 nan 8.270 nan 0.000 0.511 55 N N -0.708 117.879 118.700 -0.189 0.000 2.232 55 N HA 0.268 5.026 4.740 0.030 0.000 0.240 55 N C -0.899 174.513 175.510 -0.164 0.000 1.307 55 N CA -0.162 52.813 53.050 -0.125 0.000 0.859 55 N CB 0.510 38.970 38.487 -0.045 0.000 1.260 55 N HN 0.186 nan 8.380 nan 0.000 0.501 56 R N 0.693 120.946 120.500 -0.412 0.000 2.368 56 R HA 0.412 4.770 4.340 0.030 0.000 0.302 56 R C -0.386 175.759 176.300 -0.258 0.000 1.002 56 R CA -0.593 55.199 56.100 -0.513 0.000 0.929 56 R CB 1.106 30.608 30.300 -1.330 0.000 1.073 56 R HN -0.047 nan 8.270 nan 0.000 0.464 57 K N 1.469 121.895 120.400 0.043 0.000 2.123 57 K HA 0.717 5.055 4.320 0.030 0.000 0.259 57 K C -0.704 176.083 176.600 0.311 0.000 0.960 57 K CA -0.684 55.710 56.287 0.180 0.000 0.872 57 K CB 2.230 34.819 32.500 0.148 0.000 1.079 57 K HN 0.712 nan 8.250 nan 0.000 0.440 58 A N 2.200 125.187 122.820 0.278 0.000 2.606 58 A HA 0.700 5.038 4.320 0.030 0.000 0.293 58 A C -1.547 176.111 177.584 0.123 0.000 1.082 58 A CA -0.778 51.376 52.037 0.195 0.000 0.685 58 A CB 1.151 20.227 19.000 0.127 0.000 1.284 58 A HN 0.519 nan 8.150 nan 0.000 0.408 59 L N 2.294 123.574 121.223 0.095 0.000 2.325 59 L HA 0.493 4.851 4.340 0.030 0.000 0.281 59 L C -0.779 176.120 176.870 0.049 0.000 1.004 59 L CA -0.625 54.291 54.840 0.127 0.000 0.823 59 L CB 1.489 43.675 42.059 0.211 0.000 1.236 59 L HN 0.508 nan 8.230 nan 0.000 0.415 60 I N 3.990 124.562 120.570 0.002 0.000 2.428 60 I HA 0.489 4.677 4.170 0.030 0.000 0.296 60 I C -0.359 175.671 176.117 -0.146 0.000 0.985 60 I CA -0.434 60.785 61.300 -0.134 0.000 1.260 60 I CB 1.202 39.134 38.000 -0.113 0.000 1.389 60 I HN 0.441 nan 8.210 nan 0.000 0.484 61 F N 1.947 121.667 119.950 -0.382 0.000 2.654 61 F HA 0.661 5.208 4.527 0.033 0.000 0.314 61 F C 0.287 175.952 175.800 -0.225 0.000 1.116 61 F CA -0.313 57.436 58.000 -0.419 0.000 1.017 61 F CB 0.673 39.052 39.000 -1.034 0.000 1.285 61 F HN 0.788 nan 8.300 nan 0.000 0.448 62 G N 1.841 110.598 108.800 -0.072 0.000 2.651 62 G HA2 -0.017 3.961 3.960 0.030 0.000 0.315 62 G HA3 -0.017 3.961 3.960 0.030 0.000 0.315 62 G C 0.560 175.336 174.900 -0.206 0.000 1.258 62 G CA 1.081 46.130 45.100 -0.086 0.000 1.002 62 G HN 2.141 nan 8.290 nan 0.000 0.551 63 A N -0.275 122.409 122.820 -0.227 0.000 2.630 63 A HA 0.652 4.990 4.320 0.030 0.000 0.290 63 A C 0.685 178.085 177.584 -0.307 0.000 1.267 63 A CA 0.997 52.905 52.037 -0.214 0.000 0.950 63 A CB 0.222 19.149 19.000 -0.121 0.000 1.144 63 A HN 0.617 nan 8.150 nan 0.000 0.527 64 Q N -0.172 119.278 119.800 -0.583 0.000 2.892 64 Q HA 0.663 5.021 4.340 0.030 0.000 0.307 64 Q C -0.876 174.591 176.000 -0.888 0.000 1.039 64 Q CA -0.991 54.418 55.803 -0.656 0.000 0.792 64 Q CB 2.185 30.532 28.738 -0.652 0.000 1.504 64 Q HN 0.476 nan 8.270 nan 0.000 0.487 65 K N -0.710 119.374 120.400 -0.527 0.000 2.615 65 K HA 0.603 4.941 4.320 0.030 0.000 0.291 65 K C -1.745 174.893 176.600 0.064 0.000 1.017 65 K CA -0.721 55.387 56.287 -0.297 0.000 0.882 65 K CB 1.201 33.541 32.500 -0.267 0.000 1.522 65 K HN 0.527 nan 8.250 nan 0.000 0.412 66 I N 2.004 122.649 120.570 0.125 0.000 2.447 66 I HA 0.273 4.461 4.170 0.030 0.000 0.287 66 I C -1.018 175.144 176.117 0.075 0.000 1.023 66 I CA -1.113 60.279 61.300 0.153 0.000 1.083 66 I CB 1.975 40.089 38.000 0.190 0.000 1.245 66 I HN 0.539 nan 8.210 nan 0.000 0.434 67 N N 7.068 125.805 118.700 0.061 0.000 2.518 67 N HA 0.501 5.259 4.740 0.030 0.000 0.283 67 N C -0.836 174.737 175.510 0.103 0.000 1.119 67 N CA -0.231 52.882 53.050 0.106 0.000 0.983 67 N CB 1.711 40.260 38.487 0.103 0.000 1.139 67 N HN 0.408 nan 8.380 nan 0.000 0.465 68 L N 1.982 123.320 121.223 0.192 0.000 2.307 68 L HA 0.387 4.745 4.340 0.030 0.000 0.284 68 L C 0.040 177.116 176.870 0.343 0.000 1.023 68 L CA -0.549 54.402 54.840 0.186 0.000 0.810 68 L CB 1.105 43.260 42.059 0.161 0.000 1.231 68 L HN 0.384 nan 8.230 nan 0.000 0.423 69 H N 2.510 121.642 119.070 0.102 0.000 2.589 69 H HA 0.250 4.825 4.556 0.032 0.000 0.335 69 H C -0.888 174.442 175.328 0.003 0.000 1.019 69 H CA -0.636 55.443 56.048 0.052 0.000 1.213 69 H CB 2.619 32.408 29.762 0.045 0.000 1.472 69 H HN 0.543 nan 8.280 nan 0.000 0.508 70 Q N 2.907 122.733 119.800 0.044 0.000 2.235 70 Q HA 0.162 4.520 4.340 0.030 0.000 0.250 70 Q C -0.509 175.464 176.000 -0.045 0.000 0.909 70 Q CA -0.800 55.008 55.803 0.007 0.000 0.910 70 Q CB 1.197 29.929 28.738 -0.009 0.000 1.223 70 Q HN 0.603 nan 8.270 nan 0.000 0.432 71 Q N 2.568 122.357 119.800 -0.019 0.000 2.386 71 Q HA -0.021 4.337 4.340 0.030 0.000 0.282 71 Q C -0.619 175.339 176.000 -0.069 0.000 1.050 71 Q CA 0.378 56.161 55.803 -0.035 0.000 0.918 71 Q CB 0.503 29.233 28.738 -0.015 0.000 1.266 71 Q HN 0.615 nan 8.270 nan 0.000 0.423 75 F N 1.554 121.148 119.950 -0.594 0.000 2.506 75 F HA 0.231 4.776 4.527 0.030 0.000 0.351 75 F C 1.206 176.970 175.800 -0.060 0.000 1.136 75 F CA 0.235 58.064 58.000 -0.286 0.000 1.298 75 F CB 0.500 39.333 39.000 -0.279 0.000 1.145 75 F HN 0.388 nan 8.300 nan 0.000 0.593 76 E N 2.340 122.654 120.200 0.190 0.000 2.235 76 E HA 0.383 4.751 4.350 0.030 0.000 0.265 76 E C -1.955 174.735 176.600 0.150 0.000 0.940 76 E CA -1.926 54.565 56.400 0.152 0.000 0.819 76 E CB 0.854 30.608 29.700 0.091 0.000 1.206 76 E HN 0.415 nan 8.360 nan 0.000 0.409 77 P HA 0.124 nan 4.420 nan 0.000 0.272 77 P C -1.139 176.255 177.300 0.156 0.000 1.230 77 P CA -0.111 63.059 63.100 0.116 0.000 0.788 77 P CB 0.885 32.637 31.700 0.087 0.000 0.949 78 K N -0.614 119.863 120.400 0.129 0.000 2.430 78 K HA 0.758 5.096 4.320 0.030 0.000 0.268 78 K C -0.640 176.014 176.600 0.090 0.000 1.043 78 K CA -1.190 55.184 56.287 0.145 0.000 0.899 78 K CB 1.094 33.698 32.500 0.174 0.000 1.472 78 K HN 0.390 nan 8.250 nan 0.000 0.451 79 A N 0.726 123.593 122.820 0.079 0.000 2.386 79 A HA 0.184 4.522 4.320 0.030 0.000 0.246 79 A C 0.901 178.513 177.584 0.045 0.000 1.089 79 A CA -0.027 52.041 52.037 0.052 0.000 0.790 79 A CB 0.179 19.205 19.000 0.043 0.000 1.042 79 A HN 0.737 nan 8.150 nan 0.000 0.497 80 S N 0.088 115.809 115.700 0.034 0.000 2.382 80 S HA -0.065 4.423 4.470 0.030 0.000 0.228 80 S C 0.958 175.573 174.600 0.026 0.000 1.027 80 S CA 1.425 59.642 58.200 0.028 0.000 0.991 80 S CB -0.171 63.042 63.200 0.021 0.000 0.823 80 S HN 0.618 nan 8.310 nan 0.000 0.469 81 R N 1.167 121.682 120.500 0.026 0.000 2.651 81 R HA 0.293 4.651 4.340 0.030 0.000 0.282 81 R C -3.092 173.224 176.300 0.027 0.000 1.565 81 R CA -1.510 54.604 56.100 0.023 0.000 1.661 81 R CB 0.982 31.293 30.300 0.017 0.000 1.189 81 R HN 0.135 nan 8.270 nan 0.000 0.621 82 P HA -0.018 nan 4.420 nan 0.000 0.261 82 P C -0.814 176.506 177.300 0.033 0.000 1.183 82 P CA 0.554 63.680 63.100 0.043 0.000 0.761 82 P CB 0.876 32.609 31.700 0.055 0.000 0.785 83 T N 4.823 119.397 114.554 0.033 0.000 3.031 83 T HA 0.360 4.728 4.350 0.030 0.000 0.305 83 T C -2.725 171.993 174.700 0.030 0.000 0.985 83 T CA -1.520 60.596 62.100 0.027 0.000 1.008 83 T CB 1.389 70.270 68.868 0.021 0.000 1.005 83 T HN 0.072 nan 8.240 nan 0.000 0.444 84 P HA 0.338 nan 4.420 nan 0.000 0.268 84 P C 1.070 178.383 177.300 0.023 0.000 1.205 84 P CA 0.804 63.922 63.100 0.030 0.000 0.771 84 P CB 0.411 32.125 31.700 0.023 0.000 0.858 85 G N 1.973 110.790 108.800 0.027 0.000 2.148 85 G HA2 -0.279 3.699 3.960 0.030 0.000 0.254 85 G HA3 -0.279 3.699 3.960 0.030 0.000 0.254 85 G C 0.817 175.732 174.900 0.024 0.000 0.981 85 G CA 0.549 45.661 45.100 0.020 0.000 0.670 85 G HN 0.609 nan 8.290 nan 0.000 0.528 86 S N -1.245 114.473 115.700 0.031 0.000 2.535 86 S HA 0.695 5.183 4.470 0.030 0.000 0.214 86 S C 1.231 175.853 174.600 0.036 0.000 0.980 86 S CA 1.095 59.312 58.200 0.029 0.000 0.907 86 S CB 0.663 63.878 63.200 0.026 0.000 0.790 86 S HN 1.803 nan 8.310 nan 0.000 0.510 87 A N 1.549 124.399 122.820 0.050 0.000 2.340 87 A HA 0.583 4.921 4.320 0.030 0.000 0.268 87 A C -0.313 177.309 177.584 0.063 0.000 1.100 87 A CA -0.310 51.762 52.037 0.059 0.000 0.803 87 A CB 0.351 19.402 19.000 0.085 0.000 1.043 87 A HN 0.275 nan 8.150 nan 0.000 0.488 88 D N 1.969 122.399 120.400 0.050 0.000 2.330 88 D HA 0.452 5.110 4.640 0.030 0.000 0.249 88 D C -1.172 175.135 176.300 0.012 0.000 1.306 88 D CA -0.058 53.973 54.000 0.052 0.000 0.956 88 D CB 0.195 41.024 40.800 0.048 0.000 1.261 88 D HN 0.402 nan 8.370 nan 0.000 0.544 89 L N 1.484 122.702 121.223 -0.008 0.000 2.334 89 L HA 0.623 4.981 4.340 0.030 0.000 0.273 89 L C -0.116 176.604 176.870 -0.250 0.000 1.013 89 L CA -1.147 53.589 54.840 -0.174 0.000 0.816 89 L CB 2.219 44.115 42.059 -0.272 0.000 1.278 89 L HN 0.346 nan 8.230 nan 0.000 0.431 90 C N 2.758 121.840 119.300 -0.363 0.000 2.319 90 C HA 0.687 5.165 4.460 0.030 0.000 0.323 90 C C -0.491 174.259 174.990 -0.400 0.000 1.277 90 C CA -0.568 58.280 59.018 -0.283 0.000 1.517 90 C CB -0.295 27.344 27.740 -0.169 0.000 2.206 90 C HN 0.573 nan 8.230 nan 0.000 0.486 91 F N 5.948 125.886 119.950 -0.020 0.000 2.458 91 F HA 0.644 5.186 4.527 0.025 0.000 0.330 91 F C 0.437 176.239 175.800 0.002 0.000 1.082 91 F CA -0.964 57.042 58.000 0.010 0.000 0.995 91 F CB 1.058 40.063 39.000 0.008 0.000 1.170 91 F HN 0.274 nan 8.300 nan 0.000 0.478 92 I N 1.708 122.426 120.570 0.248 0.000 2.353 92 I HA 0.248 4.436 4.170 0.030 0.000 0.293 92 I C 0.249 176.468 176.117 0.170 0.000 0.992 92 I CA -0.160 61.240 61.300 0.167 0.000 1.268 92 I CB 1.275 39.397 38.000 0.203 0.000 1.387 92 I HN 0.490 nan 8.210 nan 0.000 0.478 93 T N 3.233 117.853 114.554 0.111 0.000 2.888 93 T HA 0.356 4.724 4.350 0.030 0.000 0.284 93 T C 0.931 175.680 174.700 0.081 0.000 1.017 93 T CA -0.418 61.735 62.100 0.089 0.000 1.022 93 T CB 1.043 69.939 68.868 0.047 0.000 1.013 93 T HN 0.689 nan 8.240 nan 0.000 0.465 94 S N 1.785 117.529 115.700 0.073 0.000 2.517 94 S HA 0.156 4.644 4.470 0.030 0.000 0.214 94 S C 0.813 175.439 174.600 0.042 0.000 0.991 94 S CA -0.326 57.911 58.200 0.062 0.000 0.906 94 S CB -0.131 63.105 63.200 0.060 0.000 0.789 94 S HN 0.696 nan 8.310 nan 0.000 0.513 95 T N 4.948 119.522 114.554 0.033 0.000 2.884 95 T HA 0.328 4.696 4.350 0.030 0.000 0.298 95 T C -2.731 171.978 174.700 0.014 0.000 0.998 95 T CA -0.973 61.138 62.100 0.018 0.000 1.124 95 T CB 0.662 69.533 68.868 0.006 0.000 0.931 95 T HN 0.082 nan 8.240 nan 0.000 0.531 96 P HA 0.068 nan 4.420 nan 0.000 0.261 96 P C 0.914 178.215 177.300 0.001 0.000 1.183 96 P CA -0.162 62.943 63.100 0.009 0.000 0.761 96 P CB 0.287 31.992 31.700 0.007 0.000 0.785 97 I N 4.285 124.855 120.570 -0.000 0.000 2.236 97 I HA -0.337 3.851 4.170 0.030 0.000 0.249 97 I C 1.565 177.676 176.117 -0.010 0.000 1.102 97 I CA 1.899 63.193 61.300 -0.010 0.000 1.365 97 I CB -0.309 37.683 38.000 -0.013 0.000 1.051 97 I HN 0.313 nan 8.210 nan 0.000 0.420 98 N N 0.558 119.255 118.700 -0.005 0.000 2.188 98 N HA -0.152 4.606 4.740 0.030 0.000 0.184 98 N C 1.485 176.990 175.510 -0.009 0.000 1.018 98 N CA 1.402 54.449 53.050 -0.005 0.000 0.858 98 N CB -0.482 38.004 38.487 -0.002 0.000 0.989 98 N HN 0.412 nan 8.380 nan 0.000 0.426 99 D N 0.159 120.554 120.400 -0.009 0.000 2.219 99 D HA -0.045 4.613 4.640 0.030 0.000 0.205 99 D C 1.970 178.257 176.300 -0.021 0.000 0.970 99 D CA 0.369 54.362 54.000 -0.012 0.000 0.851 99 D CB 0.002 40.796 40.800 -0.009 0.000 0.943 99 D HN 0.030 nan 8.370 nan 0.000 0.488 100 V N 0.550 120.450 119.914 -0.023 0.000 2.358 100 V HA -0.190 3.948 4.120 0.030 0.000 0.246 100 V C 2.678 178.750 176.094 -0.036 0.000 1.047 100 V CA 0.871 63.149 62.300 -0.035 0.000 1.035 100 V CB -0.449 31.353 31.823 -0.036 0.000 0.658 100 V HN 0.045 nan 8.190 nan 0.000 0.452 101 V N 0.153 120.052 119.914 -0.025 0.000 2.252 101 V HA -0.302 3.836 4.120 0.030 0.000 0.249 101 V C 2.611 178.693 176.094 -0.021 0.000 1.056 101 V CA 2.583 64.872 62.300 -0.019 0.000 1.022 101 V CB -0.849 30.969 31.823 -0.009 0.000 0.641 101 V HN 0.568 nan 8.190 nan 0.000 0.445 102 S N -0.762 114.926 115.700 -0.020 0.000 2.359 102 S HA -0.252 4.236 4.470 0.030 0.000 0.224 102 S C 1.919 176.501 174.600 -0.029 0.000 1.035 102 S CA 1.785 59.973 58.200 -0.020 0.000 1.018 102 S CB -0.345 62.845 63.200 -0.016 0.000 0.876 102 S HN 0.697 nan 8.310 nan 0.000 0.448 103 E N 0.631 120.808 120.200 -0.038 0.000 2.085 103 E HA -0.121 4.247 4.350 0.030 0.000 0.194 103 E C 2.010 178.571 176.600 -0.064 0.000 0.994 103 E CA 1.095 57.464 56.400 -0.052 0.000 0.801 103 E CB -0.289 29.373 29.700 -0.063 0.000 0.743 103 E HN 0.476 nan 8.360 nan 0.000 0.453 104 I N 0.944 121.476 120.570 -0.063 0.000 2.179 104 I HA -0.302 3.886 4.170 0.030 0.000 0.242 104 I C 2.333 178.426 176.117 -0.039 0.000 1.088 104 I CA 1.075 62.337 61.300 -0.063 0.000 1.357 104 I CB -0.215 37.757 38.000 -0.046 0.000 1.051 104 I HN 0.128 nan 8.210 nan 0.000 0.409 105 L N -0.149 121.058 121.223 -0.027 0.000 2.056 105 L HA -0.232 4.126 4.340 0.030 0.000 0.207 105 L C 2.595 179.453 176.870 -0.020 0.000 1.078 105 L CA 1.423 56.253 54.840 -0.017 0.000 0.749 105 L CB -0.658 41.394 42.059 -0.011 0.000 0.901 105 L HN 0.309 nan 8.230 nan 0.000 0.433 106 Q N -0.176 119.608 119.800 -0.026 0.000 2.226 106 Q HA -0.147 4.212 4.340 0.030 0.000 0.204 106 Q C 2.255 178.237 176.000 -0.030 0.000 0.975 106 Q CA 1.355 57.143 55.803 -0.026 0.000 0.866 106 Q CB -0.189 28.532 28.738 -0.028 0.000 0.915 106 Q HN 0.545 nan 8.270 nan 0.000 0.440 107 A N 0.042 122.836 122.820 -0.042 0.000 2.209 107 A HA 0.171 4.509 4.320 0.030 0.000 0.212 107 A C 1.558 179.125 177.584 -0.027 0.000 1.158 107 A CA 0.939 52.946 52.037 -0.050 0.000 0.742 107 A CB -0.397 18.550 19.000 -0.089 0.000 0.790 107 A HN 0.476 nan 8.150 nan 0.000 0.472 108 G N -1.295 107.496 108.800 -0.016 0.000 2.132 108 G HA2 -0.178 3.801 3.960 0.030 0.000 0.234 108 G HA3 -0.178 3.801 3.960 0.030 0.000 0.234 108 G C -0.041 174.865 174.900 0.010 0.000 0.989 108 G CA 0.159 45.257 45.100 -0.003 0.000 0.676 108 G HN 0.316 nan 8.290 nan 0.000 0.522 109 I N 1.207 121.783 120.570 0.010 0.000 2.440 109 I HA 0.502 4.690 4.170 0.030 0.000 0.294 109 I C 0.937 177.069 176.117 0.025 0.000 0.995 109 I CA -0.541 60.780 61.300 0.035 0.000 1.306 109 I CB 1.385 39.411 38.000 0.044 0.000 1.407 109 I HN 0.173 nan 8.210 nan 0.000 0.501 110 S N 6.376 122.094 115.700 0.030 0.000 2.537 110 S HA 0.511 4.999 4.470 0.030 0.000 0.275 110 S C -0.223 174.397 174.600 0.033 0.000 1.272 110 S CA -0.622 57.591 58.200 0.022 0.000 1.050 110 S CB 0.343 63.552 63.200 0.014 0.000 0.961 110 S HN 0.369 nan 8.310 nan 0.000 0.496 111 I N 5.993 126.581 120.570 0.031 0.000 2.337 111 I HA 0.127 4.315 4.170 0.030 0.000 0.291 111 I C 1.201 177.348 176.117 0.050 0.000 1.046 111 I CA -0.495 60.833 61.300 0.047 0.000 1.324 111 I CB 1.392 39.416 38.000 0.041 0.000 1.409 111 I HN 0.527 nan 8.210 nan 0.000 0.494 112 V N 4.778 124.736 119.914 0.073 0.000 2.358 112 V HA -0.144 3.994 4.120 0.030 0.000 0.246 112 V C 0.867 176.975 176.094 0.025 0.000 1.047 112 V CA 1.550 63.877 62.300 0.045 0.000 1.035 112 V CB -0.455 31.403 31.823 0.058 0.000 0.658 112 V HN 0.808 nan 8.190 nan 0.000 0.452 113 E N -0.867 119.387 120.200 0.091 0.000 2.317 113 E HA 0.464 4.832 4.350 0.030 0.000 0.270 113 E C 0.221 176.911 176.600 0.150 0.000 0.899 113 E CA -0.091 56.355 56.400 0.077 0.000 0.814 113 E CB 1.301 30.984 29.700 -0.028 0.000 1.296 113 E HN 0.300 nan 8.360 nan 0.000 0.404 114 G N 3.976 112.825 108.800 0.081 0.000 2.846 114 G HA2 0.050 4.028 3.960 0.030 0.000 0.257 114 G HA3 0.050 4.028 3.960 0.030 0.000 0.257 114 G C -2.203 172.743 174.900 0.077 0.000 1.253 114 G CA -0.802 44.337 45.100 0.065 0.000 0.918 114 G HN 0.383 nan 8.290 nan 0.000 0.597 115 P HA 0.224 nan 4.420 nan 0.000 0.260 115 P C -0.472 176.855 177.300 0.044 0.000 1.185 115 P CA 0.157 63.276 63.100 0.033 0.000 0.763 115 P CB 0.969 32.678 31.700 0.014 0.000 0.776 116 V N 3.223 123.172 119.914 0.058 0.000 2.888 116 V HA 0.242 4.380 4.120 0.030 0.000 0.309 116 V C -0.518 175.603 176.094 0.046 0.000 1.114 116 V CA -0.977 61.360 62.300 0.063 0.000 0.940 116 V CB 2.182 34.067 31.823 0.103 0.000 1.021 116 V HN 0.430 nan 8.190 nan 0.000 0.426 117 E N 5.494 125.712 120.200 0.031 0.000 2.344 117 E HA 0.363 4.731 4.350 0.030 0.000 0.270 117 E C -0.580 176.035 176.600 0.025 0.000 1.021 117 E CA -0.248 56.161 56.400 0.015 0.000 0.887 117 E CB 0.555 30.263 29.700 0.013 0.000 0.997 117 E HN 0.487 nan 8.360 nan 0.000 0.429 118 R N 2.049 122.550 120.500 0.003 0.000 2.885 118 R HA 0.408 4.766 4.340 0.030 0.000 0.260 118 R C -0.986 175.305 176.300 -0.015 0.000 1.107 118 R CA -0.790 55.316 56.100 0.011 0.000 0.978 118 R CB 1.735 32.048 30.300 0.021 0.000 1.227 118 R HN 0.467 nan 8.270 nan 0.000 0.473 119 T N 0.705 115.258 114.554 -0.003 0.000 2.749 119 T HA 0.480 4.848 4.350 0.030 0.000 0.287 119 T C 0.274 174.965 174.700 -0.016 0.000 0.970 119 T CA -0.465 61.636 62.100 0.002 0.000 0.980 119 T CB 1.461 70.341 68.868 0.020 0.000 0.924 119 T HN 0.629 nan 8.240 nan 0.000 0.456 120 G N 0.921 109.710 108.800 -0.019 0.000 2.531 120 G HA2 0.556 4.534 3.960 0.030 0.000 0.313 120 G HA3 0.556 4.534 3.960 0.030 0.000 0.313 120 G C 1.086 176.059 174.900 0.123 0.000 1.238 120 G CA -0.343 44.746 45.100 -0.019 0.000 0.994 120 G HN 0.750 nan 8.290 nan 0.000 0.493 121 A N -1.016 121.911 122.820 0.178 0.000 1.933 121 A HA 0.039 4.377 4.320 0.030 0.000 0.218 121 A C 2.252 179.924 177.584 0.147 0.000 1.175 121 A CA 2.519 54.641 52.037 0.142 0.000 0.628 121 A CB -0.506 18.568 19.000 0.123 0.000 0.814 121 A HN 0.537 nan 8.150 nan 0.000 0.444 122 T N -2.098 112.601 114.554 0.240 0.000 3.042 122 T HA 0.452 4.820 4.350 0.030 0.000 0.245 122 T C 0.928 175.716 174.700 0.146 0.000 1.029 122 T CA 0.934 63.087 62.100 0.088 0.000 1.120 122 T CB 0.385 69.133 68.868 -0.200 0.000 0.917 122 T HN 0.689 nan 8.240 nan 0.000 0.467 123 G N 0.193 109.226 108.800 0.389 0.000 2.677 123 G HA2 0.486 4.464 3.960 0.030 0.000 0.283 123 G HA3 0.486 4.464 3.960 0.030 0.000 0.283 123 G C -1.763 173.282 174.900 0.242 0.000 1.221 123 G CA -0.590 44.669 45.100 0.266 0.000 0.851 123 G HN -0.034 nan 8.290 nan 0.000 0.504 124 E N 0.426 120.723 120.200 0.161 0.000 2.331 124 E HA 0.476 4.844 4.350 0.030 0.000 0.272 124 E C 0.079 176.660 176.600 -0.033 0.000 1.036 124 E CA -0.173 56.259 56.400 0.053 0.000 0.864 124 E CB 1.761 31.488 29.700 0.046 0.000 1.035 124 E HN 0.609 nan 8.360 nan 0.000 0.408 128 I N 1.279 121.732 120.570 -0.195 0.000 2.647 128 I HA 0.550 4.738 4.170 0.030 0.000 0.295 128 I C -1.573 174.428 176.117 -0.194 0.000 1.078 128 I CA -0.800 60.450 61.300 -0.083 0.000 1.048 128 I CB 1.994 39.970 38.000 -0.041 0.000 1.239 128 I HN 0.697 nan 8.210 nan 0.000 0.421 129 Y N 5.695 126.000 120.300 0.009 0.000 2.364 129 Y HA 0.732 5.291 4.550 0.015 0.000 0.340 129 Y C 0.106 176.018 175.900 0.021 0.000 0.975 129 Y CA -0.796 57.315 58.100 0.018 0.000 1.089 129 Y CB 1.816 40.282 38.460 0.010 0.000 1.192 129 Y HN 0.365 nan 8.280 nan 0.000 0.454 130 I N -0.784 119.890 120.570 0.174 0.000 3.279 130 I HA 0.771 4.959 4.170 0.030 0.000 0.315 130 I C -1.282 174.900 176.117 0.108 0.000 1.187 130 I CA -1.523 59.852 61.300 0.125 0.000 0.953 130 I CB 2.875 40.944 38.000 0.114 0.000 1.279 130 I HN 0.431 nan 8.210 nan 0.000 0.465 131 R N 1.404 121.929 120.500 0.041 0.000 2.740 131 R HA 0.398 4.756 4.340 0.030 0.000 0.282 131 R C -1.346 174.765 176.300 -0.315 0.000 0.969 131 R CA -0.801 55.263 56.100 -0.060 0.000 0.918 131 R CB 1.946 32.209 30.300 -0.062 0.000 1.175 131 R HN 0.799 nan 8.270 nan 0.000 0.464 132 D N 2.005 122.120 120.400 -0.475 0.000 2.451 132 D HA 0.179 4.838 4.640 0.030 0.000 0.259 132 D C -1.786 174.096 176.300 -0.697 0.000 1.201 132 D CA -1.993 51.305 54.000 -1.171 0.000 1.028 132 D CB 0.262 40.648 40.800 -0.691 0.000 1.095 132 D HN 0.073 nan 8.370 nan 0.000 0.539 133 P HA -0.122 nan 4.420 nan 0.000 0.216 133 P C 0.555 177.764 177.300 -0.152 0.000 1.150 133 P CA 1.299 64.225 63.100 -0.289 0.000 0.843 133 P CB 0.148 31.747 31.700 -0.170 0.000 0.787 134 D N -2.497 117.837 120.400 -0.109 0.000 2.347 134 D HA 0.058 4.716 4.640 0.030 0.000 0.213 134 D C 1.552 177.826 176.300 -0.045 0.000 0.985 134 D CA 1.282 55.255 54.000 -0.045 0.000 0.879 134 D CB 0.190 40.992 40.800 0.003 0.000 0.919 134 D HN 0.217 nan 8.370 nan 0.000 0.526 135 G N 1.152 109.907 108.800 -0.075 0.000 2.201 135 G HA2 -0.229 3.749 3.960 0.030 0.000 0.212 135 G HA3 -0.229 3.749 3.960 0.030 0.000 0.212 135 G C 0.074 174.962 174.900 -0.019 0.000 0.994 135 G CA -0.428 44.642 45.100 -0.049 0.000 0.644 135 G HN 0.283 nan 8.290 nan 0.000 0.508 136 N N 0.219 118.919 118.700 0.001 0.000 2.407 136 N HA 0.397 5.155 4.740 0.030 0.000 0.250 136 N C -0.056 175.489 175.510 0.059 0.000 1.236 136 N CA -0.130 52.951 53.050 0.051 0.000 0.879 136 N CB 0.975 39.527 38.487 0.109 0.000 1.088 136 N HN 0.290 nan 8.380 nan 0.000 0.450 137 L N 3.550 124.825 121.223 0.086 0.000 2.290 137 L HA 0.369 4.727 4.340 0.030 0.000 0.284 137 L C -1.096 175.870 176.870 0.160 0.000 1.078 137 L CA -0.160 54.753 54.840 0.122 0.000 0.815 137 L CB 0.387 42.526 42.059 0.133 0.000 1.162 137 L HN 0.451 nan 8.230 nan 0.000 0.435 138 I N 4.960 125.636 120.570 0.176 0.000 2.362 138 I HA 0.347 4.535 4.170 0.030 0.000 0.289 138 I C -0.094 176.081 176.117 0.096 0.000 0.994 138 I CA -0.333 61.085 61.300 0.196 0.000 1.158 138 I CB 1.336 39.483 38.000 0.246 0.000 1.315 138 I HN 0.670 nan 8.210 nan 0.000 0.451 139 E N 6.963 127.160 120.200 -0.006 0.000 2.092 139 E HA 0.390 4.759 4.350 0.030 0.000 0.271 139 E C -1.142 175.387 176.600 -0.118 0.000 0.919 139 E CA -0.628 55.603 56.400 -0.282 0.000 0.760 139 E CB 1.145 30.582 29.700 -0.440 0.000 1.106 139 E HN 0.318 nan 8.360 nan 0.000 0.408 140 I N 3.571 124.072 120.570 -0.116 0.000 2.315 140 I HA 0.277 4.465 4.170 0.030 0.000 0.291 140 I C -0.100 175.960 176.117 -0.095 0.000 1.006 140 I CA -0.344 60.941 61.300 -0.026 0.000 1.265 140 I CB 0.830 38.812 38.000 -0.030 0.000 1.387 140 I HN 0.425 nan 8.210 nan 0.000 0.475 141 S N 5.683 121.344 115.700 -0.065 0.000 2.627 141 S HA 0.661 5.149 4.470 0.030 0.000 0.283 141 S C -0.763 173.789 174.600 -0.081 0.000 1.127 141 S CA -0.801 57.331 58.200 -0.113 0.000 0.863 141 S CB 3.027 66.112 63.200 -0.192 0.000 1.121 141 S HN 0.609 nan 8.310 nan 0.000 0.479 142 Q N 0.216 119.950 119.800 -0.110 0.000 2.359 142 Q HA 0.490 4.848 4.340 0.030 0.000 0.274 142 Q C -1.980 173.953 176.000 -0.112 0.000 1.074 142 Q CA -0.611 55.161 55.803 -0.051 0.000 0.810 142 Q CB 1.327 30.065 28.738 -0.000 0.000 1.342 142 Q HN 0.705 nan 8.270 nan 0.000 0.427 143 Y N 1.166 121.474 120.300 0.014 0.000 2.411 143 Y HA 0.140 4.709 4.550 0.032 0.000 0.333 143 Y C 0.635 176.541 175.900 0.011 0.000 1.186 143 Y CA -0.029 58.078 58.100 0.012 0.000 1.381 143 Y CB 0.884 39.352 38.460 0.014 0.000 1.273 143 Y HN 0.393 nan 8.280 nan 0.000 0.546 144 V N 0.000 120.001 119.914 0.145 0.000 2.409 144 V HA 0.000 4.138 4.120 0.030 0.000 0.244 144 V CA 0.000 62.355 62.300 0.091 0.000 1.235 144 V CB 0.000 31.863 31.823 0.067 0.000 1.184 144 V HN 0.000 nan 8.190 nan 0.000 0.556