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 1dlh_1_A DATA FIRST_RESID 3 DATA SEQUENCE EEHVIIQAEF YLNPDQSGEF MFDFDGDEIF HVDMAKKETV WRLEEFGRFA DATA SEQUENCE SFEAQGALAN IAVDKANLEI MTKRSNYTPI TNVPPEVTVL TNSPVELREP DATA SEQUENCE NVLIcFIDKF TPPVVNVTWL RNGKPVTTGV SETVFLPRED HLFRKFHYLP DATA SEQUENCE FLPSTEDVYD cRVEHWGLDE PLLKHWEFDA 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.548 176.600 -0.087 0.000 1.382 3 E CA 0.000 56.372 56.400 -0.046 0.000 0.976 3 E CB 0.000 29.675 29.700 -0.042 0.000 0.812 4 E N -1.041 119.098 120.200 -0.101 0.000 2.441 4 E HA 0.214 4.563 4.350 -0.001 0.000 0.207 4 E C -0.401 175.842 176.600 -0.595 0.000 0.803 4 E CA -0.036 56.207 56.400 -0.262 0.000 1.240 4 E CB 0.820 30.471 29.700 -0.082 0.000 1.233 4 E HN 0.301 nan 8.360 nan 0.000 0.590 5 H N -0.864 118.154 119.070 -0.086 0.000 3.064 5 H HA 0.411 4.966 4.556 -0.001 0.000 0.352 5 H C -1.293 173.949 175.328 -0.143 0.000 1.260 5 H CA -0.631 55.298 56.048 -0.198 0.000 1.160 5 H CB 1.954 31.656 29.762 -0.100 0.000 1.879 5 H HN -0.169 nan 8.280 nan 0.000 0.544 6 V N 3.057 122.910 119.914 -0.102 0.000 2.709 6 V HA 0.413 4.533 4.120 -0.001 0.000 0.308 6 V C -0.097 175.996 176.094 -0.001 0.000 1.062 6 V CA -0.614 61.663 62.300 -0.039 0.000 0.901 6 V CB 2.500 34.279 31.823 -0.074 0.000 1.003 6 V HN 0.497 nan 8.190 nan 0.000 0.425 7 I N 5.029 125.649 120.570 0.083 0.000 2.474 7 I HA 0.585 4.754 4.170 -0.001 0.000 0.294 7 I C -0.895 175.219 176.117 -0.004 0.000 1.005 7 I CA -0.532 60.855 61.300 0.145 0.000 1.113 7 I CB 1.996 40.147 38.000 0.252 0.000 1.289 7 I HN 0.411 nan 8.210 nan 0.000 0.436 8 I N 5.202 125.712 120.570 -0.099 0.000 2.582 8 I HA 0.278 4.447 4.170 -0.001 0.000 0.292 8 I C -0.604 175.189 176.117 -0.540 0.000 1.066 8 I CA -0.601 60.557 61.300 -0.236 0.000 1.053 8 I CB 2.364 40.272 38.000 -0.153 0.000 1.241 8 I HN 0.550 nan 8.210 nan 0.000 0.421 9 Q N 5.343 124.726 119.800 -0.696 0.000 2.425 9 Q HA 0.678 5.017 4.340 -0.001 0.000 0.254 9 Q C -1.287 174.362 176.000 -0.586 0.000 1.032 9 Q CA -0.553 54.612 55.803 -1.062 0.000 0.798 9 Q CB 1.520 29.652 28.738 -1.011 0.000 1.210 9 Q HN 0.794 nan 8.270 nan 0.000 0.491 10 A N 4.422 126.939 122.820 -0.506 0.000 2.330 10 A HA 0.677 4.997 4.320 -0.001 0.000 0.327 10 A C -0.993 176.427 177.584 -0.273 0.000 1.155 10 A CA -0.570 51.320 52.037 -0.244 0.000 0.803 10 A CB 0.909 19.860 19.000 -0.082 0.000 1.208 10 A HN 0.837 nan 8.150 nan 0.000 0.477 11 E N 0.697 120.833 120.200 -0.108 0.000 2.408 11 E HA 0.796 5.145 4.350 -0.001 0.000 0.275 11 E C -1.211 175.477 176.600 0.146 0.000 0.935 11 E CA -0.733 55.630 56.400 -0.063 0.000 0.775 11 E CB 2.034 31.740 29.700 0.010 0.000 1.277 11 E HN 0.928 nan 8.360 nan 0.000 0.455 12 F N -0.831 119.193 119.950 0.123 0.000 2.713 12 F HA 0.694 5.220 4.527 -0.001 0.000 0.311 12 F C -2.263 173.648 175.800 0.186 0.000 1.141 12 F CA -1.283 56.797 58.000 0.132 0.000 0.939 12 F CB 1.180 40.244 39.000 0.107 0.000 1.325 12 F HN 0.554 nan 8.300 nan 0.000 0.453 13 Y N 2.198 122.754 120.300 0.427 0.000 2.492 13 Y HA 0.759 5.308 4.550 -0.001 0.000 0.346 13 Y C -1.954 174.123 175.900 0.296 0.000 0.997 13 Y CA -1.346 56.934 58.100 0.300 0.000 1.025 13 Y CB 2.084 40.628 38.460 0.140 0.000 1.263 13 Y HN 0.963 nan 8.280 nan 0.000 0.454 14 L N 5.957 127.070 121.223 -0.183 0.000 2.386 14 L HA 0.661 5.000 4.340 -0.001 0.000 0.271 14 L C -1.786 174.974 176.870 -0.184 0.000 0.993 14 L CA -0.279 54.498 54.840 -0.105 0.000 0.819 14 L CB 1.701 43.699 42.059 -0.102 0.000 1.294 14 L HN 0.683 nan 8.230 nan 0.000 0.414 15 N N 3.631 122.318 118.700 -0.022 0.000 2.265 15 N HA 0.524 5.263 4.740 -0.001 0.000 0.300 15 N C -2.088 173.420 175.510 -0.004 0.000 1.148 15 N CA -1.244 51.815 53.050 0.015 0.000 0.772 15 N CB 2.049 40.590 38.487 0.089 0.000 1.434 15 N HN 0.452 nan 8.380 nan 0.000 0.481 16 P HA -0.012 nan 4.420 nan 0.000 0.218 16 P C 0.078 177.383 177.300 0.009 0.000 1.149 16 P CA 0.960 64.063 63.100 0.005 0.000 0.817 16 P CB 0.340 32.028 31.700 -0.020 0.000 0.785 17 D N -0.225 120.177 120.400 0.003 0.000 2.244 17 D HA -0.233 4.407 4.640 -0.001 0.000 0.197 17 D C 0.607 176.883 176.300 -0.040 0.000 1.006 17 D CA 1.119 55.125 54.000 0.010 0.000 0.888 17 D CB -0.508 40.313 40.800 0.035 0.000 0.912 17 D HN 0.262 nan 8.370 nan 0.000 0.452 18 Q N -1.123 118.605 119.800 -0.120 0.000 2.494 18 Q HA -0.197 4.142 4.340 -0.001 0.000 0.272 18 Q C -0.851 174.915 176.000 -0.390 0.000 1.145 18 Q CA 0.587 56.293 55.803 -0.163 0.000 0.943 18 Q CB -1.730 27.070 28.738 0.103 0.000 1.338 18 Q HN 0.467 nan 8.270 nan 0.000 0.492 19 S N -1.206 114.185 115.700 -0.513 0.000 2.475 19 S HA 0.842 5.311 4.470 -0.001 0.000 0.298 19 S C 0.181 174.566 174.600 -0.359 0.000 1.119 19 S CA 0.030 58.052 58.200 -0.298 0.000 1.085 19 S CB 2.301 65.466 63.200 -0.059 0.000 1.028 19 S HN 0.382 nan 8.310 nan 0.000 0.489 20 G N 0.890 109.596 108.800 -0.158 0.000 2.574 20 G HA2 0.627 4.587 3.960 -0.001 0.000 0.299 20 G HA3 0.627 4.587 3.960 -0.001 0.000 0.299 20 G C -1.640 173.016 174.900 -0.406 0.000 1.298 20 G CA -0.802 44.192 45.100 -0.177 0.000 0.952 20 G HN 0.874 nan 8.290 nan 0.000 0.477 21 E N -0.456 119.221 120.200 -0.871 0.000 2.340 21 E HA 0.669 5.019 4.350 -0.001 0.000 0.273 21 E C -2.170 174.278 176.600 -0.254 0.000 0.891 21 E CA -0.875 55.179 56.400 -0.576 0.000 0.757 21 E CB 2.574 31.748 29.700 -0.877 0.000 1.231 21 E HN 0.303 nan 8.360 nan 0.000 0.439 22 F N 4.853 124.731 119.950 -0.120 0.000 2.585 22 F HA 0.548 5.075 4.527 -0.001 0.000 0.319 22 F C -1.441 174.350 175.800 -0.014 0.000 1.165 22 F CA -0.456 57.517 58.000 -0.046 0.000 0.949 22 F CB 1.416 40.432 39.000 0.025 0.000 1.218 22 F HN 0.620 nan 8.300 nan 0.000 0.453 23 M N 4.260 123.469 119.600 -0.652 0.000 2.773 23 M HA 0.680 5.159 4.480 -0.001 0.000 0.270 23 M C -2.382 173.568 176.300 -0.584 0.000 1.238 23 M CA -0.556 54.482 55.300 -0.436 0.000 0.832 23 M CB 2.060 34.554 32.600 -0.176 0.000 1.672 23 M HN 0.294 nan 8.290 nan 0.000 0.480 24 F N 0.430 119.879 119.950 -0.836 0.000 2.546 24 F HA 0.767 5.294 4.527 -0.001 0.000 0.320 24 F C -0.742 174.855 175.800 -0.337 0.000 1.076 24 F CA -0.310 57.312 58.000 -0.630 0.000 0.928 24 F CB 1.769 40.294 39.000 -0.792 0.000 1.189 24 F HN 0.733 nan 8.300 nan 0.000 0.465 25 D N 2.132 122.522 120.400 -0.016 0.000 2.879 25 D HA 0.247 4.886 4.640 -0.001 0.000 0.236 25 D C -1.966 174.436 176.300 0.170 0.000 1.171 25 D CA -0.237 53.796 54.000 0.055 0.000 0.868 25 D CB 2.095 42.888 40.800 -0.011 0.000 1.598 25 D HN 0.323 nan 8.370 nan 0.000 0.497 26 F N 3.094 123.061 119.950 0.028 0.000 2.460 26 F HA 0.277 4.804 4.527 -0.001 0.000 0.341 26 F C -0.284 175.545 175.800 0.049 0.000 1.130 26 F CA -0.654 57.370 58.000 0.040 0.000 0.962 26 F CB 0.796 39.810 39.000 0.023 0.000 1.171 26 F HN 0.255 nan 8.300 nan 0.000 0.436 27 D N 4.904 125.042 120.400 -0.438 0.000 2.697 27 D HA -0.159 4.480 4.640 -0.001 0.000 0.235 27 D C 1.263 177.484 176.300 -0.132 0.000 1.167 27 D CA 1.889 55.657 54.000 -0.386 0.000 0.656 27 D CB -1.026 39.410 40.800 -0.607 0.000 1.025 27 D HN 1.261 nan 8.370 nan 0.000 0.419 28 G N -0.678 108.091 108.800 -0.052 0.000 2.267 28 G HA2 -0.309 3.651 3.960 -0.001 0.000 0.257 28 G HA3 -0.309 3.651 3.960 -0.001 0.000 0.257 28 G C -0.045 174.888 174.900 0.055 0.000 0.998 28 G CA 0.411 45.517 45.100 0.010 0.000 0.620 28 G HN 0.505 nan 8.290 nan 0.000 0.529 29 D N 1.053 121.504 120.400 0.085 0.000 2.177 29 D HA 0.400 5.040 4.640 -0.001 0.000 0.247 29 D C 0.390 176.780 176.300 0.151 0.000 1.063 29 D CA -0.310 53.758 54.000 0.113 0.000 0.867 29 D CB 1.528 42.425 40.800 0.162 0.000 1.168 29 D HN 0.547 nan 8.370 nan 0.000 0.445 30 E N 2.298 122.576 120.200 0.131 0.000 2.376 30 E HA 0.028 4.377 4.350 -0.001 0.000 0.266 30 E C 0.471 177.205 176.600 0.223 0.000 1.009 30 E CA -0.188 56.289 56.400 0.128 0.000 0.902 30 E CB 0.699 30.458 29.700 0.099 0.000 0.972 30 E HN 0.432 nan 8.360 nan 0.000 0.439 31 I N 4.209 124.870 120.570 0.151 0.000 2.429 31 I HA 0.089 4.259 4.170 -0.001 0.000 0.247 31 I C 0.385 176.729 176.117 0.378 0.000 1.099 31 I CA 0.436 61.890 61.300 0.256 0.000 1.422 31 I CB 0.036 38.112 38.000 0.127 0.000 1.112 31 I HN 0.526 nan 8.210 nan 0.000 0.430 32 F N -0.306 119.656 119.950 0.019 0.000 2.858 32 F HA 0.518 5.044 4.527 -0.001 0.000 0.319 32 F C -1.119 174.661 175.800 -0.034 0.000 1.166 32 F CA -1.186 56.699 58.000 -0.192 0.000 0.899 32 F CB 0.881 39.328 39.000 -0.922 0.000 1.332 32 F HN -0.009 nan 8.300 nan 0.000 0.461 33 H N -0.638 118.499 119.070 0.112 0.000 3.037 33 H HA 0.692 5.248 4.556 -0.001 0.000 0.355 33 H C -2.198 173.278 175.328 0.246 0.000 1.263 33 H CA -1.095 55.019 56.048 0.109 0.000 1.129 33 H CB 1.241 31.024 29.762 0.035 0.000 1.861 33 H HN 0.739 nan 8.280 nan 0.000 0.546 34 V N 2.269 122.296 119.914 0.187 0.000 2.406 34 V HA 0.026 4.145 4.120 -0.001 0.000 0.272 34 V C 0.306 176.428 176.094 0.047 0.000 1.043 34 V CA -0.295 62.061 62.300 0.094 0.000 0.915 34 V CB 0.941 32.887 31.823 0.205 0.000 0.988 34 V HN 0.739 nan 8.190 nan 0.000 0.466 35 D N 5.810 126.184 120.400 -0.043 0.000 2.342 35 D HA 0.061 4.701 4.640 -0.001 0.000 0.260 35 D C 1.115 177.457 176.300 0.070 0.000 1.278 35 D CA -0.177 53.846 54.000 0.038 0.000 0.910 35 D CB 1.032 41.841 40.800 0.015 0.000 1.079 35 D HN 0.331 nan 8.370 nan 0.000 0.496 36 M N 3.176 122.837 119.600 0.102 0.000 2.108 36 M HA -0.170 4.309 4.480 -0.001 0.000 0.261 36 M C 1.870 178.213 176.300 0.072 0.000 1.066 36 M CA 1.118 56.472 55.300 0.090 0.000 1.107 36 M CB -1.307 31.356 32.600 0.105 0.000 1.356 36 M HN 0.509 nan 8.290 nan 0.000 0.406 37 A N 0.653 123.518 122.820 0.074 0.000 1.825 37 A HA -0.137 4.183 4.320 -0.001 0.000 0.214 37 A C 2.212 179.826 177.584 0.049 0.000 1.206 37 A CA 1.488 53.563 52.037 0.063 0.000 0.609 37 A CB -0.604 18.437 19.000 0.068 0.000 0.851 37 A HN 0.457 nan 8.150 nan 0.000 0.445 38 K N -0.445 119.982 120.400 0.046 0.000 2.362 38 K HA -0.022 4.297 4.320 -0.001 0.000 0.200 38 K C -0.460 176.155 176.600 0.026 0.000 1.046 38 K CA 0.716 57.024 56.287 0.034 0.000 0.952 38 K CB -0.119 32.400 32.500 0.032 0.000 0.753 38 K HN 0.454 nan 8.250 nan 0.000 0.466 39 K N 1.538 121.955 120.400 0.029 0.000 3.619 39 K HA -0.202 4.117 4.320 -0.001 0.000 0.275 39 K C -1.177 175.430 176.600 0.012 0.000 0.993 39 K CA 0.915 57.214 56.287 0.021 0.000 0.787 39 K CB -1.616 30.893 32.500 0.015 0.000 1.431 39 K HN 0.532 nan 8.250 nan 0.000 0.451 40 E N -1.447 118.759 120.200 0.010 0.000 2.335 40 E HA 0.277 4.627 4.350 -0.001 0.000 0.280 40 E C -0.468 176.117 176.600 -0.025 0.000 0.918 40 E CA -1.080 55.321 56.400 0.001 0.000 0.765 40 E CB 1.479 31.183 29.700 0.007 0.000 1.218 40 E HN 0.141 nan 8.360 nan 0.000 0.425 41 T N 0.072 114.610 114.554 -0.027 0.000 2.870 41 T HA 0.324 4.674 4.350 -0.001 0.000 0.300 41 T C 0.011 174.584 174.700 -0.212 0.000 0.989 41 T CA -0.498 61.526 62.100 -0.127 0.000 1.139 41 T CB 0.573 69.299 68.868 -0.236 0.000 0.920 41 T HN 0.338 nan 8.240 nan 0.000 0.537 42 V N 5.464 125.191 119.914 -0.312 0.000 2.293 42 V HA 0.314 4.433 4.120 -0.001 0.000 0.275 42 V C -0.152 175.844 176.094 -0.162 0.000 1.021 42 V CA -1.343 60.826 62.300 -0.218 0.000 0.815 42 V CB -0.158 31.503 31.823 -0.269 0.000 1.025 42 V HN 0.937 nan 8.190 nan 0.000 0.448 43 W N 3.457 124.850 121.300 0.154 0.000 2.148 43 W HA 0.331 4.991 4.660 -0.001 0.000 0.347 43 W C 1.582 178.203 176.519 0.171 0.000 1.288 43 W CA -0.212 57.283 57.345 0.250 0.000 1.252 43 W CB 0.400 29.980 29.460 0.201 0.000 1.156 43 W HN 0.477 nan 8.180 nan 0.000 0.580 44 R N 1.264 121.971 120.500 0.345 0.000 2.127 44 R HA 0.179 4.518 4.340 -0.001 0.000 0.217 44 R C -0.159 176.046 176.300 -0.157 0.000 1.074 44 R CA 1.269 57.443 56.100 0.125 0.000 0.991 44 R CB -0.279 30.148 30.300 0.212 0.000 0.895 44 R HN 0.495 nan 8.270 nan 0.000 0.450 45 L N 1.079 121.971 121.223 -0.551 0.000 2.372 45 L HA 0.326 4.666 4.340 -0.001 0.000 0.274 45 L C 0.685 177.311 176.870 -0.406 0.000 0.988 45 L CA -0.549 53.898 54.840 -0.655 0.000 0.833 45 L CB 2.020 43.402 42.059 -1.129 0.000 1.236 45 L HN 0.176 nan 8.230 nan 0.000 0.410 46 E N 1.616 121.738 120.200 -0.130 0.000 2.197 46 E HA -0.302 4.048 4.350 -0.001 0.000 0.205 46 E C 1.179 177.775 176.600 -0.007 0.000 1.029 46 E CA 2.290 58.689 56.400 -0.001 0.000 0.828 46 E CB 0.351 30.047 29.700 -0.008 0.000 0.737 46 E HN 0.684 nan 8.360 nan 0.000 0.464 47 E N -0.367 119.808 120.200 -0.042 0.000 2.114 47 E HA -0.226 4.123 4.350 -0.001 0.000 0.199 47 E C 1.763 178.513 176.600 0.250 0.000 1.008 47 E CA 1.553 58.017 56.400 0.108 0.000 0.810 47 E CB -0.298 29.448 29.700 0.076 0.000 0.739 47 E HN 0.328 nan 8.360 nan 0.000 0.456 48 F N 0.201 120.119 119.950 -0.053 0.000 2.202 48 F HA -0.056 4.470 4.527 -0.001 0.000 0.301 48 F C 2.424 177.748 175.800 -0.793 0.000 1.082 48 F CA 1.300 59.159 58.000 -0.234 0.000 1.313 48 F CB -1.383 37.739 39.000 0.204 0.000 1.024 48 F HN 0.126 nan 8.300 nan 0.000 0.495 49 G N -0.368 108.025 108.800 -0.678 0.000 2.511 49 G HA2 -0.168 3.791 3.960 -0.001 0.000 0.217 49 G HA3 -0.168 3.791 3.960 -0.001 0.000 0.217 49 G C 1.553 176.187 174.900 -0.442 0.000 1.133 49 G CA -0.148 44.298 45.100 -1.090 0.000 0.792 49 G HN 0.241 nan 8.290 nan 0.000 0.539 50 R N -0.535 119.873 120.500 -0.154 0.000 2.391 50 R HA 0.258 4.597 4.340 -0.001 0.000 0.225 50 R C 0.140 176.215 176.300 -0.375 0.000 1.079 50 R CA 0.169 56.144 56.100 -0.208 0.000 1.147 50 R CB -0.146 30.023 30.300 -0.219 0.000 1.103 50 R HN 0.447 nan 8.270 nan 0.000 0.499 51 F N -1.865 117.909 119.950 -0.293 0.000 1.992 51 F HA 0.271 4.798 4.527 -0.001 0.000 0.291 51 F C 0.582 176.233 175.800 -0.248 0.000 0.983 51 F CA -0.389 57.473 58.000 -0.231 0.000 1.181 51 F CB 0.066 38.936 39.000 -0.216 0.000 1.419 51 F HN -0.106 nan 8.300 nan 0.000 0.616 52 A N 0.277 123.003 122.820 -0.158 0.000 2.350 52 A HA 0.836 5.155 4.320 -0.001 0.000 0.318 52 A C -0.399 177.072 177.584 -0.188 0.000 1.132 52 A CA 0.062 51.998 52.037 -0.170 0.000 0.811 52 A CB 1.055 19.973 19.000 -0.137 0.000 1.313 52 A HN 0.219 nan 8.150 nan 0.000 0.454 53 S N -0.779 114.953 115.700 0.052 0.000 2.661 53 S HA 0.873 5.342 4.470 -0.001 0.000 0.285 53 S C -1.097 173.624 174.600 0.203 0.000 1.138 53 S CA -0.563 57.738 58.200 0.168 0.000 0.855 53 S CB 1.520 64.738 63.200 0.030 0.000 1.136 53 S HN 1.532 nan 8.310 nan 0.000 0.484 54 F N 0.284 120.205 119.950 -0.049 0.000 2.628 54 F HA 0.514 5.041 4.527 -0.001 0.000 0.309 54 F C -1.539 174.171 175.800 -0.150 0.000 1.108 54 F CA -0.675 57.191 58.000 -0.222 0.000 0.971 54 F CB 1.763 40.342 39.000 -0.703 0.000 1.279 54 F HN 0.681 nan 8.300 nan 0.000 0.441 55 E N 4.427 123.899 120.200 -1.214 0.000 1.893 55 E HA 0.430 4.780 4.350 -0.001 0.000 0.269 55 E C 0.846 177.091 176.600 -0.591 0.000 1.129 55 E CA 0.257 56.233 56.400 -0.707 0.000 0.904 55 E CB 1.095 30.467 29.700 -0.547 0.000 1.077 55 E HN 0.698 nan 8.360 nan 0.000 0.407 56 A N 3.253 125.972 122.820 -0.167 0.000 2.104 56 A HA -0.340 3.980 4.320 -0.001 0.000 0.223 56 A C 2.027 179.593 177.584 -0.030 0.000 1.164 56 A CA 1.748 53.809 52.037 0.040 0.000 0.659 56 A CB -0.208 18.816 19.000 0.041 0.000 0.808 56 A HN 0.533 nan 8.150 nan 0.000 0.465 57 Q N -0.562 119.173 119.800 -0.109 0.000 2.230 57 Q HA 0.051 4.391 4.340 -0.001 0.000 0.202 57 Q C 1.940 177.878 176.000 -0.104 0.000 0.963 57 Q CA 1.467 57.216 55.803 -0.089 0.000 0.866 57 Q CB -0.736 27.951 28.738 -0.085 0.000 0.931 57 Q HN 0.529 nan 8.270 nan 0.000 0.452 58 G N 0.156 108.860 108.800 -0.159 0.000 2.476 58 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.218 58 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.218 58 G C 1.434 176.256 174.900 -0.131 0.000 1.164 58 G CA 1.012 46.045 45.100 -0.111 0.000 0.768 58 G HN 0.509 nan 8.290 nan 0.000 0.560 59 A N 0.633 123.295 122.820 -0.263 0.000 1.877 59 A HA 0.098 4.417 4.320 -0.001 0.000 0.216 59 A C 2.439 179.902 177.584 -0.201 0.000 1.186 59 A CA 1.343 53.003 52.037 -0.629 0.000 0.620 59 A CB -0.499 17.928 19.000 -0.954 0.000 0.822 59 A HN 0.349 nan 8.150 nan 0.000 0.443 60 L N -0.704 120.460 121.223 -0.097 0.000 2.187 60 L HA -0.241 4.099 4.340 -0.001 0.000 0.213 60 L C 3.001 179.855 176.870 -0.027 0.000 1.100 60 L CA 0.860 55.682 54.840 -0.029 0.000 0.765 60 L CB -0.637 41.414 42.059 -0.014 0.000 0.904 60 L HN 0.490 nan 8.230 nan 0.000 0.437 61 A N 0.503 123.299 122.820 -0.041 0.000 1.832 61 A HA -0.218 4.101 4.320 -0.001 0.000 0.214 61 A C 2.033 179.614 177.584 -0.005 0.000 1.200 61 A CA 1.938 53.962 52.037 -0.023 0.000 0.610 61 A CB -0.692 18.294 19.000 -0.022 0.000 0.842 61 A HN 0.364 nan 8.150 nan 0.000 0.444 62 N N 0.321 119.028 118.700 0.011 0.000 2.091 62 N HA -0.152 4.588 4.740 -0.001 0.000 0.193 62 N C 1.497 177.046 175.510 0.067 0.000 1.021 62 N CA 1.690 54.781 53.050 0.069 0.000 0.862 62 N CB -0.430 38.152 38.487 0.158 0.000 1.018 62 N HN 0.529 nan 8.380 nan 0.000 0.429 63 I N 0.176 120.780 120.570 0.057 0.000 2.394 63 I HA -0.181 3.989 4.170 -0.001 0.000 0.251 63 I C 2.142 178.214 176.117 -0.075 0.000 1.136 63 I CA 0.734 62.060 61.300 0.042 0.000 1.425 63 I CB -0.892 37.159 38.000 0.084 0.000 1.079 63 I HN 0.078 nan 8.210 nan 0.000 0.425 64 A N 1.326 124.107 122.820 -0.065 0.000 1.873 64 A HA -0.182 4.137 4.320 -0.001 0.000 0.218 64 A C 2.487 180.006 177.584 -0.109 0.000 1.193 64 A CA 2.180 54.156 52.037 -0.101 0.000 0.629 64 A CB -1.051 17.917 19.000 -0.053 0.000 0.826 64 A HN 0.246 nan 8.150 nan 0.000 0.447 65 V N 0.765 120.648 119.914 -0.053 0.000 2.343 65 V HA -0.259 3.860 4.120 -0.001 0.000 0.247 65 V C 2.171 178.238 176.094 -0.046 0.000 1.051 65 V CA 2.255 64.535 62.300 -0.035 0.000 1.036 65 V CB -0.933 30.891 31.823 0.002 0.000 0.654 65 V HN 0.521 nan 8.190 nan 0.000 0.451 66 D N 0.088 120.467 120.400 -0.035 0.000 2.123 66 D HA -0.215 4.424 4.640 -0.001 0.000 0.196 66 D C 2.133 178.378 176.300 -0.093 0.000 0.992 66 D CA 1.603 55.600 54.000 -0.005 0.000 0.833 66 D CB -0.227 40.621 40.800 0.081 0.000 0.954 66 D HN 0.459 nan 8.370 nan 0.000 0.455 67 K N 0.798 120.992 120.400 -0.343 0.000 2.103 67 K HA -0.137 4.182 4.320 -0.001 0.000 0.207 67 K C 1.973 178.462 176.600 -0.186 0.000 1.048 67 K CA 1.340 57.301 56.287 -0.542 0.000 0.930 67 K CB -0.008 32.000 32.500 -0.820 0.000 0.716 67 K HN 0.040 nan 8.250 nan 0.000 0.444 68 A N 1.609 124.351 122.820 -0.131 0.000 1.835 68 A HA -0.190 4.130 4.320 -0.001 0.000 0.215 68 A C 1.824 179.388 177.584 -0.034 0.000 1.199 68 A CA 1.842 53.841 52.037 -0.064 0.000 0.615 68 A CB -0.923 18.047 19.000 -0.051 0.000 0.838 68 A HN 0.401 nan 8.150 nan 0.000 0.444 69 N N -0.188 118.499 118.700 -0.022 0.000 2.258 69 N HA -0.165 4.574 4.740 -0.001 0.000 0.187 69 N C 1.452 176.962 175.510 -0.000 0.000 1.012 69 N CA 1.451 54.497 53.050 -0.006 0.000 0.870 69 N CB -0.580 37.911 38.487 0.007 0.000 0.977 69 N HN 0.440 nan 8.380 nan 0.000 0.434 70 L N 1.790 123.021 121.223 0.014 0.000 2.005 70 L HA -0.070 4.269 4.340 -0.001 0.000 0.207 70 L C 1.851 178.718 176.870 -0.006 0.000 1.072 70 L CA 1.724 56.585 54.840 0.034 0.000 0.744 70 L CB -0.725 41.404 42.059 0.118 0.000 0.895 70 L HN 0.061 nan 8.230 nan 0.000 0.433 71 E N 0.021 120.216 120.200 -0.008 0.000 2.118 71 E HA -0.250 4.099 4.350 -0.001 0.000 0.195 71 E C 2.341 178.908 176.600 -0.055 0.000 0.992 71 E CA 1.819 58.202 56.400 -0.029 0.000 0.804 71 E CB -0.437 29.257 29.700 -0.009 0.000 0.741 71 E HN 0.594 nan 8.360 nan 0.000 0.458 72 I N 0.785 121.333 120.570 -0.037 0.000 2.094 72 I HA -0.267 3.903 4.170 -0.001 0.000 0.234 72 I C 2.614 178.696 176.117 -0.059 0.000 1.063 72 I CA 0.936 62.214 61.300 -0.036 0.000 1.328 72 I CB -0.275 37.713 38.000 -0.020 0.000 1.058 72 I HN 0.051 nan 8.210 nan 0.000 0.400 73 M N 0.176 119.746 119.600 -0.050 0.000 2.143 73 M HA -0.232 4.248 4.480 -0.001 0.000 0.258 73 M C 2.381 178.617 176.300 -0.106 0.000 1.071 73 M CA 2.038 57.303 55.300 -0.058 0.000 1.088 73 M CB -1.542 31.036 32.600 -0.037 0.000 1.360 73 M HN 0.334 nan 8.290 nan 0.000 0.404 74 T N 0.342 114.797 114.554 -0.164 0.000 2.708 74 T HA -0.148 4.201 4.350 -0.001 0.000 0.266 74 T C 1.897 176.307 174.700 -0.484 0.000 1.037 74 T CA 1.338 63.254 62.100 -0.306 0.000 1.146 74 T CB -0.055 68.581 68.868 -0.387 0.000 0.865 74 T HN 0.409 nan 8.240 nan 0.000 0.435 75 K N 1.073 121.217 120.400 -0.426 0.000 1.991 75 K HA -0.148 4.171 4.320 -0.001 0.000 0.212 75 K C 2.559 179.121 176.600 -0.063 0.000 1.049 75 K CA 1.582 57.701 56.287 -0.280 0.000 0.932 75 K CB -0.276 32.194 32.500 -0.051 0.000 0.717 75 K HN 0.405 nan 8.250 nan 0.000 0.441 76 R N 1.307 121.778 120.500 -0.047 0.000 2.159 76 R HA -0.110 4.230 4.340 -0.001 0.000 0.237 76 R C 2.127 178.427 176.300 0.001 0.000 1.131 76 R CA 1.928 58.026 56.100 -0.004 0.000 0.982 76 R CB -0.547 29.749 30.300 -0.006 0.000 0.868 76 R HN 0.167 nan 8.270 nan 0.000 0.453 77 S N 0.485 116.165 115.700 -0.032 0.000 2.442 77 S HA -0.166 4.303 4.470 -0.001 0.000 0.236 77 S C 0.744 175.365 174.600 0.036 0.000 1.007 77 S CA 1.168 59.361 58.200 -0.012 0.000 0.965 77 S CB -0.380 62.796 63.200 -0.040 0.000 0.773 77 S HN 0.730 nan 8.310 nan 0.000 0.504 78 N N -1.210 117.542 118.700 0.086 0.000 3.049 78 N HA -0.198 4.541 4.740 -0.001 0.000 0.243 78 N C -0.779 174.937 175.510 0.344 0.000 1.053 78 N CA 0.786 53.963 53.050 0.213 0.000 0.869 78 N CB -2.157 36.399 38.487 0.114 0.000 1.114 78 N HN 0.504 nan 8.380 nan 0.000 0.547 79 Y N -2.417 117.883 120.300 0.000 0.000 3.892 79 Y HA -0.260 4.290 4.550 -0.001 0.000 0.231 79 Y C 0.601 176.498 175.900 -0.005 0.000 1.266 79 Y CA 1.067 59.166 58.100 -0.002 0.000 1.856 79 Y CB -2.705 35.752 38.460 -0.005 0.000 1.578 79 Y HN 0.416 nan 8.280 nan 0.000 0.669 80 T N 1.039 115.637 114.554 0.074 0.000 2.752 80 T HA 0.547 4.896 4.350 -0.001 0.000 0.295 80 T C -1.169 173.544 174.700 0.021 0.000 0.923 80 T CA -1.138 60.989 62.100 0.044 0.000 1.112 80 T CB 1.643 70.527 68.868 0.027 0.000 0.884 80 T HN 0.204 nan 8.240 nan 0.000 0.525 81 P HA 0.435 nan 4.420 nan 0.000 0.279 81 P C -0.075 177.229 177.300 0.007 0.000 1.282 81 P CA -1.046 62.059 63.100 0.007 0.000 0.788 81 P CB 0.810 32.511 31.700 0.002 0.000 1.139 82 I N 0.293 120.869 120.570 0.009 0.000 2.581 82 I HA 0.143 4.313 4.170 -0.001 0.000 0.288 82 I C 0.221 176.360 176.117 0.036 0.000 1.047 82 I CA -0.254 61.062 61.300 0.027 0.000 1.374 82 I CB 0.972 38.998 38.000 0.043 0.000 1.423 82 I HN 0.387 nan 8.210 nan 0.000 0.549 83 T N 3.705 118.286 114.554 0.044 0.000 2.728 83 T HA 0.321 4.670 4.350 -0.001 0.000 0.296 83 T C -0.039 174.716 174.700 0.092 0.000 0.940 83 T CA -0.945 61.186 62.100 0.051 0.000 1.013 83 T CB 0.010 68.901 68.868 0.039 0.000 0.912 83 T HN 0.474 nan 8.240 nan 0.000 0.484 84 N N 2.724 121.493 118.700 0.115 0.000 2.412 84 N HA 0.140 4.879 4.740 -0.001 0.000 0.258 84 N C -0.613 175.014 175.510 0.194 0.000 1.236 84 N CA -0.109 53.060 53.050 0.199 0.000 0.882 84 N CB 0.950 39.548 38.487 0.185 0.000 1.066 84 N HN 0.507 nan 8.380 nan 0.000 0.465 85 V N 5.122 125.186 119.914 0.250 0.000 2.326 85 V HA 0.268 4.388 4.120 -0.001 0.000 0.281 85 V C -1.917 174.281 176.094 0.173 0.000 1.015 85 V CA -1.624 60.769 62.300 0.154 0.000 0.823 85 V CB 1.643 33.517 31.823 0.085 0.000 1.009 85 V HN 0.560 nan 8.190 nan 0.000 0.436 86 P HA 0.247 nan 4.420 nan 0.000 0.272 86 P C -2.578 174.668 177.300 -0.089 0.000 1.223 86 P CA -1.338 61.805 63.100 0.072 0.000 0.784 86 P CB 0.306 32.065 31.700 0.097 0.000 0.923 87 P HA 0.125 nan 4.420 nan 0.000 0.273 87 P C -0.466 176.727 177.300 -0.179 0.000 1.250 87 P CA 0.151 63.105 63.100 -0.243 0.000 0.793 87 P CB 0.713 32.115 31.700 -0.495 0.000 1.011 88 E N 0.395 120.471 120.200 -0.206 0.000 2.795 88 E HA 0.299 4.649 4.350 -0.001 0.000 0.226 88 E C -0.978 175.449 176.600 -0.288 0.000 1.088 88 E CA -0.593 55.682 56.400 -0.207 0.000 0.812 88 E CB 0.753 30.330 29.700 -0.204 0.000 1.328 88 E HN 0.107 nan 8.360 nan 0.000 0.410 89 V N 2.551 122.323 119.914 -0.236 0.000 2.583 89 V HA 0.328 4.447 4.120 -0.001 0.000 0.287 89 V C 0.447 176.462 176.094 -0.131 0.000 1.051 89 V CA -0.027 62.136 62.300 -0.229 0.000 1.010 89 V CB 1.299 32.997 31.823 -0.208 0.000 0.988 89 V HN 0.669 nan 8.190 nan 0.000 0.478 90 T N 2.704 117.212 114.554 -0.076 0.000 3.109 90 T HA 0.523 4.872 4.350 -0.001 0.000 0.311 90 T C -1.072 173.682 174.700 0.090 0.000 1.011 90 T CA -0.513 61.606 62.100 0.033 0.000 1.026 90 T CB 1.391 70.304 68.868 0.075 0.000 1.047 90 T HN 0.311 nan 8.240 nan 0.000 0.448 91 V N 5.575 125.552 119.914 0.106 0.000 2.465 91 V HA 0.656 4.775 4.120 -0.001 0.000 0.279 91 V C 0.014 176.205 176.094 0.162 0.000 1.045 91 V CA -0.426 61.959 62.300 0.141 0.000 0.938 91 V CB 1.027 32.962 31.823 0.187 0.000 0.986 91 V HN 0.920 nan 8.190 nan 0.000 0.467 92 L N 4.392 125.686 121.223 0.118 0.000 2.225 92 L HA 0.856 5.196 4.340 -0.001 0.000 0.257 92 L C -0.080 176.780 176.870 -0.015 0.000 1.101 92 L CA -0.079 54.820 54.840 0.098 0.000 1.073 92 L CB 2.569 44.700 42.059 0.119 0.000 1.627 92 L HN 0.657 nan 8.230 nan 0.000 0.518 93 T N -0.344 114.218 114.554 0.014 0.000 2.956 93 T HA 0.254 4.603 4.350 -0.001 0.000 0.312 93 T C 0.170 174.889 174.700 0.032 0.000 1.151 93 T CA -0.375 61.705 62.100 -0.033 0.000 1.024 93 T CB 1.422 70.259 68.868 -0.051 0.000 1.140 93 T HN 0.571 nan 8.240 nan 0.000 0.473 94 N N 1.366 120.082 118.700 0.026 0.000 2.223 94 N HA -0.001 4.738 4.740 -0.001 0.000 0.185 94 N C 0.353 175.872 175.510 0.015 0.000 1.016 94 N CA 1.165 54.231 53.050 0.026 0.000 0.863 94 N CB 0.215 38.705 38.487 0.004 0.000 0.983 94 N HN 0.646 nan 8.380 nan 0.000 0.429 95 S N -1.921 113.786 115.700 0.013 0.000 2.567 95 S HA 0.474 4.943 4.470 -0.001 0.000 0.270 95 S C -3.065 171.559 174.600 0.039 0.000 1.152 95 S CA -1.346 56.864 58.200 0.017 0.000 0.835 95 S CB 1.274 64.471 63.200 -0.006 0.000 1.115 95 S HN -0.227 nan 8.310 nan 0.000 0.459 96 P HA 0.086 nan 4.420 nan 0.000 0.260 96 P C -0.167 177.193 177.300 0.100 0.000 1.172 96 P CA -0.090 63.057 63.100 0.077 0.000 0.760 96 P CB 0.157 31.891 31.700 0.057 0.000 0.773 97 V N 1.852 121.872 119.914 0.175 0.000 2.555 97 V HA 0.316 4.435 4.120 -0.001 0.000 0.286 97 V C -0.009 176.266 176.094 0.302 0.000 1.044 97 V CA -0.012 62.439 62.300 0.250 0.000 1.026 97 V CB 0.504 32.628 31.823 0.502 0.000 0.981 97 V HN 0.402 nan 8.190 nan 0.000 0.480 98 E N 4.726 125.059 120.200 0.222 0.000 2.227 98 E HA 0.556 4.905 4.350 -0.001 0.000 0.268 98 E C -0.802 175.886 176.600 0.147 0.000 0.907 98 E CA -0.944 55.581 56.400 0.208 0.000 0.786 98 E CB 2.331 32.087 29.700 0.093 0.000 1.191 98 E HN 0.782 nan 8.360 nan 0.000 0.411 99 L N 2.905 124.176 121.223 0.080 0.000 2.485 99 L HA 0.079 4.418 4.340 -0.001 0.000 0.275 99 L C 0.831 177.675 176.870 -0.045 0.000 1.207 99 L CA 0.188 54.980 54.840 -0.080 0.000 0.855 99 L CB -0.068 41.878 42.059 -0.188 0.000 1.114 99 L HN 0.681 nan 8.230 nan 0.000 0.485 100 R N -0.212 120.253 120.500 -0.059 0.000 4.024 100 R HA -0.182 4.157 4.340 -0.001 0.000 0.391 100 R C -0.412 175.851 176.300 -0.060 0.000 1.157 100 R CA 1.148 57.217 56.100 -0.052 0.000 1.215 100 R CB -1.181 29.095 30.300 -0.040 0.000 1.738 100 R HN 0.506 nan 8.270 nan 0.000 0.566 101 E N 1.051 121.214 120.200 -0.061 0.000 2.014 101 E HA 0.235 4.584 4.350 -0.001 0.000 0.275 101 E C -2.276 174.238 176.600 -0.144 0.000 0.997 101 E CA -2.464 53.892 56.400 -0.073 0.000 0.804 101 E CB 0.785 30.463 29.700 -0.036 0.000 1.090 101 E HN 0.024 nan 8.360 nan 0.000 0.401 102 P HA -0.111 nan 4.420 nan 0.000 0.263 102 P C -0.009 177.110 177.300 -0.301 0.000 1.162 102 P CA 0.697 63.649 63.100 -0.246 0.000 0.758 102 P CB 0.589 32.192 31.700 -0.161 0.000 0.773 103 N N 1.115 119.515 118.700 -0.500 0.000 3.316 103 N HA 0.581 5.320 4.740 -0.001 0.000 0.300 103 N C -1.867 173.400 175.510 -0.404 0.000 1.567 103 N CA -0.413 52.354 53.050 -0.473 0.000 0.821 103 N CB 1.793 39.906 38.487 -0.625 0.000 1.748 103 N HN -0.001 nan 8.380 nan 0.000 0.603 104 V N 1.217 121.034 119.914 -0.162 0.000 2.888 104 V HA 0.511 4.630 4.120 -0.001 0.000 0.309 104 V C -0.600 175.538 176.094 0.074 0.000 1.114 104 V CA -0.709 61.598 62.300 0.012 0.000 0.940 104 V CB 2.219 34.049 31.823 0.012 0.000 1.021 104 V HN 0.457 nan 8.190 nan 0.000 0.426 105 L N 4.648 125.811 121.223 -0.099 0.000 2.287 105 L HA 0.584 4.924 4.340 -0.001 0.000 0.287 105 L C -0.689 176.172 176.870 -0.016 0.000 1.022 105 L CA -0.337 54.315 54.840 -0.314 0.000 0.814 105 L CB 1.400 42.945 42.059 -0.857 0.000 1.217 105 L HN 0.512 nan 8.230 nan 0.000 0.420 106 I N 2.924 123.567 120.570 0.122 0.000 2.315 106 I HA 0.159 4.329 4.170 -0.001 0.000 0.291 106 I C -0.041 176.208 176.117 0.219 0.000 1.006 106 I CA -0.292 61.110 61.300 0.171 0.000 1.265 106 I CB 1.477 39.575 38.000 0.163 0.000 1.387 106 I HN 0.550 nan 8.210 nan 0.000 0.475 107 c N 8.162 126.890 118.600 0.213 0.000 2.225 107 c HA 0.374 4.944 4.570 -0.001 0.000 0.328 107 c C -0.093 173.986 174.090 -0.018 0.000 1.187 107 c CA -0.556 55.771 56.329 -0.003 0.000 1.665 107 c CB -0.768 41.542 42.510 -0.333 0.000 2.253 107 c HN 0.595 nan 8.230 nan 0.000 0.497 108 F N 7.697 127.514 119.950 -0.221 0.000 2.411 108 F HA 0.638 5.165 4.527 -0.001 0.000 0.355 108 F C -0.264 175.337 175.800 -0.332 0.000 1.117 108 F CA -1.483 56.272 58.000 -0.409 0.000 1.139 108 F CB 0.499 39.311 39.000 -0.314 0.000 1.120 108 F HN 0.464 nan 8.300 nan 0.000 0.493 109 I N 6.228 126.579 120.570 -0.366 0.000 2.355 109 I HA 0.260 4.430 4.170 -0.001 0.000 0.288 109 I C -0.599 175.231 176.117 -0.479 0.000 0.999 109 I CA -0.418 60.629 61.300 -0.423 0.000 1.163 109 I CB 1.344 39.178 38.000 -0.277 0.000 1.316 109 I HN 0.475 nan 8.210 nan 0.000 0.454 110 D N 5.013 125.055 120.400 -0.597 0.000 2.585 110 D HA 0.374 5.013 4.640 -0.001 0.000 0.254 110 D C -0.229 176.004 176.300 -0.112 0.000 1.067 110 D CA -0.403 53.317 54.000 -0.467 0.000 1.090 110 D CB 1.302 41.580 40.800 -0.869 0.000 1.408 110 D HN 0.314 nan 8.370 nan 0.000 0.554 111 K N 0.160 120.469 120.400 -0.150 0.000 2.948 111 K HA -0.225 4.094 4.320 -0.001 0.000 0.253 111 K C -0.293 176.272 176.600 -0.058 0.000 0.970 111 K CA 0.688 56.898 56.287 -0.127 0.000 0.716 111 K CB -2.333 30.103 32.500 -0.107 0.000 1.249 111 K HN 0.380 nan 8.250 nan 0.000 0.483 112 F N -1.749 118.107 119.950 -0.157 0.000 2.541 112 F HA 0.814 5.340 4.527 -0.001 0.000 0.331 112 F C 0.060 175.852 175.800 -0.013 0.000 1.057 112 F CA -1.011 56.882 58.000 -0.178 0.000 0.975 112 F CB 2.213 40.954 39.000 -0.431 0.000 1.246 112 F HN -0.115 nan 8.300 nan 0.000 0.484 113 T N 2.324 117.018 114.554 0.233 0.000 3.047 113 T HA 0.392 4.741 4.350 -0.001 0.000 0.340 113 T C -3.196 171.735 174.700 0.385 0.000 1.421 113 T CA -1.303 60.963 62.100 0.277 0.000 1.090 113 T CB 1.833 70.767 68.868 0.110 0.000 1.292 113 T HN 0.657 nan 8.240 nan 0.000 0.480 114 P HA 0.275 nan 4.420 nan 0.000 0.272 114 P C -2.576 174.770 177.300 0.076 0.000 1.223 114 P CA -1.331 61.880 63.100 0.186 0.000 0.784 114 P CB -0.044 31.775 31.700 0.198 0.000 0.923 115 P HA 0.046 nan 4.420 nan 0.000 0.235 115 P C -0.628 176.048 177.300 -1.040 0.000 1.720 115 P CA 0.383 62.788 63.100 -1.160 0.000 1.003 115 P CB -0.318 29.903 31.700 -2.465 0.000 1.968 116 V N 1.568 121.279 119.914 -0.338 0.000 2.760 116 V HA 0.580 4.700 4.120 -0.001 0.000 0.309 116 V C -0.192 175.764 176.094 -0.231 0.000 1.077 116 V CA -0.851 61.250 62.300 -0.332 0.000 0.910 116 V CB 2.878 34.346 31.823 -0.591 0.000 1.008 116 V HN 0.096 nan 8.190 nan 0.000 0.424 117 V N 3.752 123.574 119.914 -0.152 0.000 3.036 117 V HA 0.481 4.601 4.120 -0.001 0.000 0.280 117 V C -1.791 174.195 176.094 -0.180 0.000 1.497 117 V CA -0.570 61.602 62.300 -0.213 0.000 0.982 117 V CB 2.765 34.413 31.823 -0.291 0.000 1.171 117 V HN 0.936 nan 8.190 nan 0.000 0.444 118 N N 3.572 122.135 118.700 -0.228 0.000 2.443 118 N HA 0.635 5.375 4.740 -0.001 0.000 0.269 118 N C -0.980 174.384 175.510 -0.244 0.000 0.985 118 N CA -0.192 52.752 53.050 -0.177 0.000 0.921 118 N CB 2.147 40.550 38.487 -0.140 0.000 1.195 118 N HN 0.428 nan 8.380 nan 0.000 0.492 119 V N 1.812 121.548 119.914 -0.297 0.000 2.459 119 V HA 0.569 4.688 4.120 -0.001 0.000 0.295 119 V C 0.049 175.953 176.094 -0.316 0.000 1.029 119 V CA -0.470 61.553 62.300 -0.462 0.000 0.874 119 V CB 1.781 33.033 31.823 -0.952 0.000 0.985 119 V HN 0.570 nan 8.190 nan 0.000 0.438 120 T N 2.656 117.027 114.554 -0.306 0.000 2.861 120 T HA 0.515 4.864 4.350 -0.001 0.000 0.287 120 T C -0.952 173.622 174.700 -0.210 0.000 1.003 120 T CA -0.460 61.549 62.100 -0.152 0.000 0.977 120 T CB 1.348 70.168 68.868 -0.079 0.000 0.996 120 T HN 0.570 nan 8.240 nan 0.000 0.448 121 W N 1.842 123.157 121.300 0.026 0.000 2.448 121 W HA 0.735 5.395 4.660 -0.001 0.000 0.339 121 W C -0.606 175.948 176.519 0.059 0.000 1.124 121 W CA -0.820 56.555 57.345 0.050 0.000 1.262 121 W CB 1.056 30.564 29.460 0.079 0.000 1.251 121 W HN 0.333 nan 8.180 nan 0.000 0.597 122 L N 3.073 124.526 121.223 0.385 0.000 2.464 122 L HA 0.495 4.835 4.340 -0.001 0.000 0.266 122 L C -0.435 176.549 176.870 0.190 0.000 0.965 122 L CA -1.120 53.848 54.840 0.214 0.000 0.833 122 L CB 2.196 44.328 42.059 0.122 0.000 1.296 122 L HN 0.347 nan 8.230 nan 0.000 0.405 123 R N 3.602 124.137 120.500 0.058 0.000 2.360 123 R HA 0.361 4.700 4.340 -0.001 0.000 0.318 123 R C -0.569 175.643 176.300 -0.148 0.000 0.950 123 R CA -0.371 55.607 56.100 -0.204 0.000 0.837 123 R CB 0.777 30.973 30.300 -0.173 0.000 1.165 123 R HN 0.743 nan 8.270 nan 0.000 0.458 124 N N 3.167 121.763 118.700 -0.174 0.000 2.758 124 N HA -0.186 4.553 4.740 -0.001 0.000 0.248 124 N C 0.627 176.124 175.510 -0.021 0.000 1.076 124 N CA 1.641 54.643 53.050 -0.079 0.000 0.696 124 N CB -1.191 37.250 38.487 -0.078 0.000 0.979 124 N HN 1.099 nan 8.380 nan 0.000 0.550 125 G N -1.703 107.100 108.800 0.004 0.000 2.267 125 G HA2 -0.377 3.583 3.960 -0.001 0.000 0.257 125 G HA3 -0.377 3.583 3.960 -0.001 0.000 0.257 125 G C 0.086 175.002 174.900 0.026 0.000 0.998 125 G CA 0.996 46.108 45.100 0.021 0.000 0.620 125 G HN 0.544 nan 8.290 nan 0.000 0.529 126 K N 1.202 121.617 120.400 0.025 0.000 2.164 126 K HA 0.543 4.862 4.320 -0.001 0.000 0.258 126 K C -2.623 174.016 176.600 0.065 0.000 0.951 126 K CA -2.211 54.098 56.287 0.037 0.000 0.844 126 K CB 1.892 34.409 32.500 0.028 0.000 1.099 126 K HN -0.013 nan 8.250 nan 0.000 0.435 127 P HA 0.010 nan 4.420 nan 0.000 0.268 127 P C -1.059 176.313 177.300 0.120 0.000 1.208 127 P CA -0.227 62.933 63.100 0.101 0.000 0.777 127 P CB 0.598 32.344 31.700 0.077 0.000 0.875 128 V N 2.492 122.510 119.914 0.174 0.000 2.668 128 V HA 0.238 4.357 4.120 -0.001 0.000 0.304 128 V C 0.451 176.653 176.094 0.179 0.000 1.071 128 V CA -0.127 62.272 62.300 0.165 0.000 0.894 128 V CB 2.125 34.062 31.823 0.190 0.000 1.008 128 V HN 0.515 nan 8.190 nan 0.000 0.425 129 T N 0.337 114.966 114.554 0.126 0.000 3.003 129 T HA 0.026 4.376 4.350 -0.001 0.000 0.261 129 T C 0.900 175.650 174.700 0.083 0.000 1.003 129 T CA 0.546 62.718 62.100 0.121 0.000 0.917 129 T CB 0.132 69.061 68.868 0.102 0.000 1.084 129 T HN 0.854 nan 8.240 nan 0.000 0.522 130 T N 1.448 116.039 114.554 0.062 0.000 2.708 130 T HA 0.309 4.659 4.350 -0.001 0.000 0.257 130 T C 1.672 176.382 174.700 0.016 0.000 1.002 130 T CA 0.458 62.580 62.100 0.037 0.000 1.269 130 T CB -0.707 68.183 68.868 0.036 0.000 0.966 130 T HN 0.475 nan 8.240 nan 0.000 0.534 131 G N 2.129 110.944 108.800 0.024 0.000 2.175 131 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.265 131 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.265 131 G C 0.377 175.292 174.900 0.025 0.000 0.979 131 G CA 0.300 45.409 45.100 0.015 0.000 0.663 131 G HN 1.987 nan 8.290 nan 0.000 0.533 132 V N -0.840 119.103 119.914 0.048 0.000 3.139 132 V HA 0.738 4.858 4.120 -0.001 0.000 0.307 132 V C 0.445 176.625 176.094 0.144 0.000 1.095 132 V CA 0.737 63.100 62.300 0.104 0.000 1.160 132 V CB 1.458 33.405 31.823 0.205 0.000 1.003 132 V HN 2.006 nan 8.190 nan 0.000 0.489 133 S N 2.121 117.939 115.700 0.197 0.000 2.661 133 S HA 0.773 5.242 4.470 -0.001 0.000 0.268 133 S C -0.874 173.787 174.600 0.101 0.000 1.162 133 S CA -0.281 58.002 58.200 0.138 0.000 0.817 133 S CB 1.962 65.225 63.200 0.106 0.000 1.141 133 S HN 1.458 nan 8.310 nan 0.000 0.477 134 E N -0.583 119.614 120.200 -0.005 0.000 2.435 134 E HA 0.681 5.030 4.350 -0.001 0.000 0.272 134 E C -1.254 175.326 176.600 -0.034 0.000 1.031 134 E CA -1.036 55.241 56.400 -0.206 0.000 0.872 134 E CB 1.134 30.382 29.700 -0.754 0.000 1.588 134 E HN 0.893 nan 8.360 nan 0.000 0.460 135 T N -1.923 112.589 114.554 -0.070 0.000 2.930 135 T HA 0.625 4.974 4.350 -0.001 0.000 0.290 135 T C 0.579 175.183 174.700 -0.161 0.000 1.052 135 T CA -0.292 61.799 62.100 -0.015 0.000 1.017 135 T CB 1.318 70.267 68.868 0.135 0.000 1.137 135 T HN 0.791 nan 8.240 nan 0.000 0.511 136 V N -1.007 118.780 119.914 -0.211 0.000 3.641 136 V HA 0.589 4.709 4.120 -0.001 0.000 0.286 136 V C -0.091 175.874 176.094 -0.216 0.000 1.027 136 V CA -1.065 61.067 62.300 -0.280 0.000 1.032 136 V CB -0.423 31.175 31.823 -0.375 0.000 1.238 136 V HN 0.743 nan 8.190 nan 0.000 0.439 137 F N 1.642 121.649 119.950 0.095 0.000 2.462 137 F HA 0.456 4.983 4.527 -0.001 0.000 0.360 137 F C 0.438 176.374 175.800 0.226 0.000 1.134 137 F CA -0.008 58.089 58.000 0.162 0.000 1.148 137 F CB -0.231 38.776 39.000 0.011 0.000 1.147 137 F HN 0.272 nan 8.300 nan 0.000 0.550 138 L N 6.881 128.286 121.223 0.304 0.000 2.331 138 L HA 0.296 4.635 4.340 -0.001 0.000 0.278 138 L C -1.818 175.219 176.870 0.277 0.000 1.106 138 L CA -1.948 53.046 54.840 0.257 0.000 0.824 138 L CB 0.454 42.658 42.059 0.242 0.000 1.142 138 L HN 0.347 nan 8.230 nan 0.000 0.443 139 P HA 0.264 nan 4.420 nan 0.000 0.274 139 P C -1.249 176.016 177.300 -0.058 0.000 1.256 139 P CA -0.497 62.633 63.100 0.050 0.000 0.795 139 P CB 0.909 32.638 31.700 0.047 0.000 1.038 140 R N -0.088 120.299 120.500 -0.189 0.000 2.740 140 R HA 0.284 4.624 4.340 -0.001 0.000 0.273 140 R C 0.822 176.973 176.300 -0.249 0.000 0.998 140 R CA -0.781 55.211 56.100 -0.180 0.000 0.900 140 R CB 0.775 30.954 30.300 -0.201 0.000 1.223 140 R HN 0.243 nan 8.270 nan 0.000 0.466 141 E N 1.441 121.507 120.200 -0.224 0.000 2.219 141 E HA -0.186 4.164 4.350 -0.001 0.000 0.198 141 E C 0.720 176.997 176.600 -0.539 0.000 0.998 141 E CA 1.767 57.987 56.400 -0.300 0.000 0.818 141 E CB -0.080 29.503 29.700 -0.195 0.000 0.741 141 E HN 0.647 nan 8.360 nan 0.000 0.477 142 D N -1.502 118.633 120.400 -0.441 0.000 2.336 142 D HA -0.084 4.556 4.640 -0.001 0.000 0.229 142 D C -0.151 175.833 176.300 -0.527 0.000 1.061 142 D CA 0.128 53.851 54.000 -0.463 0.000 0.875 142 D CB -0.603 40.041 40.800 -0.260 0.000 0.904 142 D HN 0.312 nan 8.370 nan 0.000 0.525 143 H N -2.277 116.642 119.070 -0.251 0.000 3.237 143 H HA -0.142 4.414 4.556 -0.001 0.000 0.231 143 H C -0.104 174.891 175.328 -0.556 0.000 1.148 143 H CA 0.552 56.397 56.048 -0.338 0.000 1.155 143 H CB -1.829 27.806 29.762 -0.211 0.000 1.210 143 H HN 0.247 nan 8.280 nan 0.000 0.317 144 L N -0.249 120.656 121.223 -0.529 0.000 2.440 144 L HA 0.568 4.907 4.340 -0.001 0.000 0.262 144 L C 0.511 176.785 176.870 -0.993 0.000 1.072 144 L CA -0.779 53.677 54.840 -0.641 0.000 0.798 144 L CB 0.480 42.319 42.059 -0.367 0.000 1.307 144 L HN -0.103 nan 8.230 nan 0.000 0.475 145 F N -0.728 118.889 119.950 -0.555 0.000 2.631 145 F HA 0.720 5.246 4.527 -0.001 0.000 0.350 145 F C 0.076 175.540 175.800 -0.561 0.000 1.080 145 F CA -0.732 56.934 58.000 -0.556 0.000 1.026 145 F CB 1.493 40.100 39.000 -0.656 0.000 1.347 145 F HN 0.250 nan 8.300 nan 0.000 0.501 146 R N 1.051 121.547 120.500 -0.007 0.000 2.707 146 R HA 0.617 4.957 4.340 -0.001 0.000 0.272 146 R C -1.875 174.588 176.300 0.271 0.000 1.011 146 R CA -0.818 55.365 56.100 0.138 0.000 0.893 146 R CB 2.315 32.750 30.300 0.223 0.000 1.233 146 R HN 0.750 nan 8.270 nan 0.000 0.464 147 K N 2.734 123.280 120.400 0.245 0.000 2.598 147 K HA 0.338 4.658 4.320 -0.001 0.000 0.271 147 K C -1.949 174.678 176.600 0.045 0.000 0.947 147 K CA -0.592 55.813 56.287 0.196 0.000 0.854 147 K CB 1.178 33.740 32.500 0.103 0.000 1.401 147 K HN 0.322 nan 8.250 nan 0.000 0.415 148 F N 1.238 121.244 119.950 0.094 0.000 2.563 148 F HA 0.475 5.001 4.527 -0.001 0.000 0.316 148 F C -0.358 175.332 175.800 -0.183 0.000 1.076 148 F CA -0.542 57.417 58.000 -0.069 0.000 0.921 148 F CB 1.806 40.625 39.000 -0.302 0.000 1.209 148 F HN 0.467 nan 8.300 nan 0.000 0.462 149 H N 0.670 119.625 119.070 -0.192 0.000 2.679 149 H HA 0.563 5.119 4.556 -0.001 0.000 0.360 149 H C -1.548 173.776 175.328 -0.008 0.000 1.105 149 H CA -1.088 54.959 56.048 -0.003 0.000 1.196 149 H CB 1.478 31.264 29.762 0.039 0.000 1.636 149 H HN 0.405 nan 8.280 nan 0.000 0.531 150 Y N 1.617 122.159 120.300 0.403 0.000 2.446 150 Y HA 0.435 4.984 4.550 -0.001 0.000 0.345 150 Y C -0.817 175.087 175.900 0.007 0.000 0.984 150 Y CA -1.083 57.155 58.100 0.230 0.000 1.058 150 Y CB 1.785 40.292 38.460 0.078 0.000 1.220 150 Y HN 0.421 nan 8.280 nan 0.000 0.455 151 L N 6.547 127.610 121.223 -0.268 0.000 2.388 151 L HA 0.627 4.967 4.340 -0.001 0.000 0.267 151 L C -2.832 173.851 176.870 -0.313 0.000 0.995 151 L CA -2.314 52.153 54.840 -0.622 0.000 0.864 151 L CB 1.424 42.469 42.059 -1.691 0.000 1.216 151 L HN 0.285 nan 8.230 nan 0.000 0.430 152 P HA 0.220 nan 4.420 nan 0.000 0.271 152 P C -1.181 176.105 177.300 -0.024 0.000 1.220 152 P CA 0.209 63.264 63.100 -0.076 0.000 0.768 152 P CB 0.626 32.282 31.700 -0.072 0.000 0.848 153 F N 2.807 122.605 119.950 -0.253 0.000 2.894 153 F HA 0.785 5.311 4.527 -0.001 0.000 0.332 153 F C -2.134 173.588 175.800 -0.130 0.000 1.192 153 F CA -1.665 56.204 58.000 -0.218 0.000 0.980 153 F CB 0.901 39.656 39.000 -0.408 0.000 1.448 153 F HN 0.158 nan 8.300 nan 0.000 0.514 154 L N 2.316 123.440 121.223 -0.165 0.000 2.555 154 L HA 0.650 4.989 4.340 -0.001 0.000 0.264 154 L C -2.930 173.964 176.870 0.040 0.000 0.972 154 L CA -1.686 53.029 54.840 -0.209 0.000 0.876 154 L CB 1.423 43.440 42.059 -0.070 0.000 1.216 154 L HN 0.436 nan 8.230 nan 0.000 0.415 155 P HA 0.307 nan 4.420 nan 0.000 0.267 155 P C -1.157 176.218 177.300 0.124 0.000 1.195 155 P CA 0.141 63.417 63.100 0.292 0.000 0.773 155 P CB 0.651 32.504 31.700 0.253 0.000 0.837 156 S N -1.177 114.584 115.700 0.101 0.000 2.580 156 S HA 0.253 4.722 4.470 -0.001 0.000 0.281 156 S C 0.682 175.244 174.600 -0.064 0.000 1.129 156 S CA -0.045 58.135 58.200 -0.032 0.000 0.862 156 S CB 0.229 63.461 63.200 0.052 0.000 1.090 156 S HN 0.446 nan 8.310 nan 0.000 0.451 157 T N -0.117 114.355 114.554 -0.137 0.000 3.007 157 T HA 0.050 4.400 4.350 -0.001 0.000 0.270 157 T C 0.915 175.618 174.700 0.005 0.000 1.107 157 T CA 1.149 63.206 62.100 -0.071 0.000 1.118 157 T CB -0.395 68.432 68.868 -0.067 0.000 0.889 157 T HN 0.593 nan 8.240 nan 0.000 0.506 158 E N 1.359 121.565 120.200 0.011 0.000 2.481 158 E HA 0.164 4.514 4.350 -0.001 0.000 0.195 158 E C 0.159 176.771 176.600 0.020 0.000 1.047 158 E CA 0.295 56.706 56.400 0.018 0.000 0.867 158 E CB 0.032 29.739 29.700 0.011 0.000 0.858 158 E HN 0.664 nan 8.360 nan 0.000 0.513 159 D N -0.224 120.207 120.400 0.051 0.000 2.374 159 D HA 0.406 5.045 4.640 -0.001 0.000 0.239 159 D C -0.300 175.992 176.300 -0.012 0.000 0.991 159 D CA -0.709 53.280 54.000 -0.018 0.000 0.960 159 D CB 2.833 43.617 40.800 -0.027 0.000 1.284 159 D HN -0.150 nan 8.370 nan 0.000 0.512 160 V N -1.253 118.553 119.914 -0.180 0.000 2.851 160 V HA 0.628 4.748 4.120 -0.001 0.000 0.307 160 V C -1.818 174.088 176.094 -0.312 0.000 1.129 160 V CA -0.679 61.549 62.300 -0.120 0.000 0.932 160 V CB 1.231 33.060 31.823 0.011 0.000 1.024 160 V HN 0.442 nan 8.190 nan 0.000 0.426 161 Y N 1.484 121.797 120.300 0.022 0.000 2.587 161 Y HA 0.893 5.442 4.550 -0.001 0.000 0.337 161 Y C -0.090 175.887 175.900 0.129 0.000 1.065 161 Y CA -0.839 57.328 58.100 0.111 0.000 1.126 161 Y CB 1.938 40.474 38.460 0.126 0.000 1.279 161 Y HN 0.728 nan 8.280 nan 0.000 0.489 162 D N -0.057 120.565 120.400 0.369 0.000 2.859 162 D HA 0.226 4.866 4.640 -0.001 0.000 0.223 162 D C -1.634 174.736 176.300 0.117 0.000 1.218 162 D CA -0.324 53.819 54.000 0.237 0.000 0.850 162 D CB 2.589 43.492 40.800 0.173 0.000 1.656 162 D HN 0.574 nan 8.370 nan 0.000 0.484 163 c N 2.421 120.951 118.600 -0.116 0.000 2.298 163 c HA 0.615 5.185 4.570 -0.001 0.000 0.323 163 c C -0.034 173.874 174.090 -0.304 0.000 1.284 163 c CA -0.581 55.443 56.329 -0.508 0.000 1.577 163 c CB -0.159 41.922 42.510 -0.714 0.000 2.249 163 c HN 0.576 nan 8.230 nan 0.000 0.497 164 R N 4.966 125.287 120.500 -0.299 0.000 2.215 164 R HA 0.641 4.981 4.340 -0.001 0.000 0.337 164 R C -1.379 174.763 176.300 -0.263 0.000 1.010 164 R CA -0.140 55.836 56.100 -0.208 0.000 0.871 164 R CB 0.496 30.718 30.300 -0.129 0.000 1.134 164 R HN 0.593 nan 8.270 nan 0.000 0.477 165 V N 4.546 124.307 119.914 -0.255 0.000 2.435 165 V HA 0.382 4.502 4.120 -0.001 0.000 0.290 165 V C -0.167 175.800 176.094 -0.211 0.000 1.030 165 V CA -0.642 61.488 62.300 -0.283 0.000 0.881 165 V CB 1.586 33.216 31.823 -0.322 0.000 0.983 165 V HN 0.778 nan 8.190 nan 0.000 0.445 166 E N 3.743 123.815 120.200 -0.212 0.000 2.171 166 E HA 0.576 4.926 4.350 -0.001 0.000 0.271 166 E C -0.898 175.575 176.600 -0.210 0.000 0.916 166 E CA -0.553 55.742 56.400 -0.175 0.000 0.774 166 E CB 1.927 31.533 29.700 -0.158 0.000 1.128 166 E HN 0.735 nan 8.360 nan 0.000 0.403 167 H N 2.577 121.471 119.070 -0.294 0.000 3.038 167 H HA 0.045 4.601 4.556 -0.001 0.000 0.362 167 H C -0.267 174.945 175.328 -0.195 0.000 1.167 167 H CA -0.656 55.169 56.048 -0.371 0.000 1.197 167 H CB 0.864 30.420 29.762 -0.344 0.000 1.840 167 H HN 0.673 nan 8.280 nan 0.000 0.540 168 W N 2.528 123.369 121.300 -0.766 0.000 2.350 168 W HA -0.040 4.620 4.660 -0.001 0.000 0.289 168 W C 1.845 178.224 176.519 -0.232 0.000 1.215 168 W CA 1.540 58.634 57.345 -0.418 0.000 1.236 168 W CB -0.851 28.380 29.460 -0.383 0.000 1.130 168 W HN 0.759 nan 8.180 nan 0.000 0.541 169 G N -0.468 108.355 108.800 0.039 0.000 3.181 169 G HA2 0.239 4.199 3.960 -0.001 0.000 0.219 169 G HA3 0.239 4.199 3.960 -0.001 0.000 0.219 169 G C -0.225 174.755 174.900 0.133 0.000 1.182 169 G CA -0.082 45.119 45.100 0.169 0.000 0.791 169 G HN -0.120 nan 8.290 nan 0.000 0.537 170 L N 0.375 121.657 121.223 0.097 0.000 2.329 170 L HA 0.466 4.805 4.340 -0.001 0.000 0.279 170 L C 0.219 177.106 176.870 0.028 0.000 1.014 170 L CA -0.727 54.142 54.840 0.049 0.000 0.814 170 L CB 2.011 44.086 42.059 0.026 0.000 1.257 170 L HN -0.022 nan 8.230 nan 0.000 0.424 171 D N 1.453 121.862 120.400 0.015 0.000 2.310 171 D HA -0.029 4.610 4.640 -0.001 0.000 0.212 171 D C -0.137 176.165 176.300 0.003 0.000 0.965 171 D CA 0.870 54.876 54.000 0.009 0.000 0.879 171 D CB 0.231 41.032 40.800 0.002 0.000 0.921 171 D HN 0.608 nan 8.370 nan 0.000 0.510 172 E N -1.594 118.603 120.200 -0.006 0.000 2.584 172 E HA 0.189 4.539 4.350 -0.001 0.000 0.295 172 E C -3.055 173.525 176.600 -0.032 0.000 1.109 172 E CA -1.515 54.876 56.400 -0.015 0.000 0.900 172 E CB 0.006 29.698 29.700 -0.014 0.000 1.195 172 E HN -0.306 nan 8.360 nan 0.000 0.433 173 P HA -0.129 nan 4.420 nan 0.000 0.258 173 P C -0.730 176.530 177.300 -0.067 0.000 1.128 173 P CA 0.254 63.316 63.100 -0.064 0.000 0.760 173 P CB 0.088 31.756 31.700 -0.054 0.000 0.715 174 L N 5.585 126.754 121.223 -0.090 0.000 2.276 174 L HA 0.300 4.640 4.340 -0.001 0.000 0.286 174 L C -0.695 176.119 176.870 -0.094 0.000 1.061 174 L CA -0.014 54.773 54.840 -0.089 0.000 0.807 174 L CB 0.352 42.345 42.059 -0.110 0.000 1.177 174 L HN 0.239 nan 8.230 nan 0.000 0.429 175 L N 5.803 126.989 121.223 -0.061 0.000 2.272 175 L HA 0.468 4.808 4.340 -0.001 0.000 0.289 175 L C -0.166 176.696 176.870 -0.013 0.000 1.032 175 L CA -0.630 54.187 54.840 -0.038 0.000 0.810 175 L CB 1.075 43.129 42.059 -0.009 0.000 1.205 175 L HN 0.529 nan 8.230 nan 0.000 0.422 176 K N 3.194 123.588 120.400 -0.010 0.000 2.307 176 K HA 0.299 4.618 4.320 -0.001 0.000 0.263 176 K C -1.093 175.595 176.600 0.147 0.000 0.973 176 K CA -0.663 55.648 56.287 0.039 0.000 0.846 176 K CB 1.281 33.766 32.500 -0.025 0.000 1.100 176 K HN 0.496 nan 8.250 nan 0.000 0.438 177 H N 1.621 120.741 119.070 0.083 0.000 2.502 177 H HA 0.495 5.051 4.556 -0.001 0.000 0.338 177 H C -1.390 174.083 175.328 0.243 0.000 1.155 177 H CA -0.191 55.943 56.048 0.144 0.000 1.237 177 H CB 0.975 30.782 29.762 0.074 0.000 1.534 177 H HN 0.619 nan 8.280 nan 0.000 0.523 178 W N 3.402 124.450 121.300 -0.420 0.000 3.217 178 W HA 0.379 5.039 4.660 -0.001 0.000 0.323 178 W C -1.730 174.585 176.519 -0.339 0.000 1.216 178 W CA -0.528 56.669 57.345 -0.246 0.000 1.194 178 W CB 1.466 30.887 29.460 -0.066 0.000 1.397 178 W HN 0.805 nan 8.180 nan 0.000 0.537 179 E N 4.361 123.899 120.200 -1.103 0.000 2.422 179 E HA 0.256 4.605 4.350 -0.001 0.000 0.289 179 E C -1.553 174.391 176.600 -1.093 0.000 0.985 179 E CA -1.053 54.872 56.400 -0.791 0.000 0.812 179 E CB 1.151 30.662 29.700 -0.316 0.000 1.226 179 E HN 0.279 nan 8.360 nan 0.000 0.419 180 F N 2.020 121.439 119.950 -0.884 0.000 2.602 180 F HA 0.239 4.766 4.527 -0.001 0.000 0.367 180 F C -0.281 175.365 175.800 -0.255 0.000 1.126 180 F CA 0.568 58.296 58.000 -0.454 0.000 1.321 180 F CB 0.740 39.738 39.000 -0.003 0.000 1.094 180 F HN 0.579 nan 8.300 nan 0.000 0.594 181 D N 4.671 124.632 120.400 -0.732 0.000 2.471 181 D HA 0.593 5.232 4.640 -0.001 0.000 0.245 181 D C -0.820 175.232 176.300 -0.414 0.000 1.116 181 D CA -0.117 53.641 54.000 -0.405 0.000 0.853 181 D CB 1.279 41.894 40.800 -0.308 0.000 1.123 181 D HN 0.770 nan 8.370 nan 0.000 0.540 182 A N 0.000 122.845 122.820 0.042 0.000 2.254 182 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 182 A CA 0.000 52.140 52.037 0.172 0.000 0.836 182 A CB 0.000 19.259 19.000 0.431 0.000 0.831 182 A HN 0.000 nan 8.150 nan 0.000 0.486