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 3kl8_1_E DATA FIRST_RESID 8 DATA SEQUENCE KFSDNYDVKE EXXXXXXSVV RRCVHKTTGL EFAAKIINXX XXXARDFQKL DATA SEQUENCE EREARICRKL QHPNIVRLHD SIQEESFHYL VFDLVTGGEL FEDIVAREFY DATA SEQUENCE SEADASHCIQ QILESIAYCH SNGIVHRNLK PENLLLASKA KGAAVKLADF DATA SEQUENCE GLAIEVNDSE AWHGFAGTPG YLSPEVLKKD PYSKPVDIWA CGVILYILLV DATA SEQUENCE GYPPFWDEDQ HRLYAQIKAG AYDYPSPEWD TVTPEAKSLI DSMLTVNPKK DATA SEQUENCE RITADQALKV PWICNRE 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 8 K HA 0.000 nan 4.320 nan 0.000 0.191 8 K C 0.000 176.658 176.600 0.097 0.000 0.988 8 K CA 0.000 56.320 56.287 0.055 0.000 0.838 8 K CB 0.000 32.533 32.500 0.055 0.000 1.064 9 F N 1.039 120.932 119.950 -0.096 0.000 2.390 9 F HA 0.158 4.685 4.527 -0.001 0.000 0.281 9 F C 1.720 177.512 175.800 -0.014 0.000 1.016 9 F CA 1.217 59.169 58.000 -0.080 0.000 1.286 9 F CB 0.209 38.884 39.000 -0.542 0.000 1.134 9 F HN -0.063 nan 8.300 nan 0.000 0.597 10 S N 0.865 116.625 115.700 0.099 0.000 2.444 10 S HA -0.280 4.190 4.470 -0.001 0.000 0.244 10 S C 1.241 175.799 174.600 -0.071 0.000 1.025 10 S CA 1.701 59.923 58.200 0.038 0.000 0.995 10 S CB -0.770 62.487 63.200 0.095 0.000 0.781 10 S HN 0.482 nan 8.310 nan 0.000 0.496 11 D N 1.450 121.806 120.400 -0.074 0.000 2.087 11 D HA -0.059 4.581 4.640 -0.001 0.000 0.192 11 D C 1.790 177.975 176.300 -0.192 0.000 0.993 11 D CA 1.428 55.368 54.000 -0.100 0.000 0.828 11 D CB -0.268 40.497 40.800 -0.058 0.000 0.968 11 D HN 0.384 nan 8.370 nan 0.000 0.448 12 N N -1.967 116.544 118.700 -0.315 0.000 2.510 12 N HA 0.076 4.816 4.740 -0.001 0.000 0.186 12 N C -0.429 174.758 175.510 -0.540 0.000 1.051 12 N CA 0.075 52.845 53.050 -0.467 0.000 0.877 12 N CB 0.186 38.351 38.487 -0.537 0.000 1.183 12 N HN 0.164 nan 8.380 nan 0.000 0.443 13 Y N 0.715 120.743 120.300 -0.454 0.000 2.299 13 Y HA 0.345 4.895 4.550 -0.001 0.000 0.326 13 Y C -0.074 175.613 175.900 -0.355 0.000 1.164 13 Y CA -0.901 56.921 58.100 -0.464 0.000 1.234 13 Y CB 0.742 38.706 38.460 -0.827 0.000 1.219 13 Y HN -0.100 nan 8.280 nan 0.000 0.497 14 D N 2.353 122.768 120.400 0.024 0.000 2.425 14 D HA 0.323 4.963 4.640 -0.001 0.000 0.240 14 D C -0.931 175.454 176.300 0.142 0.000 1.080 14 D CA -0.444 53.588 54.000 0.054 0.000 0.836 14 D CB 0.852 41.661 40.800 0.015 0.000 1.125 14 D HN 0.430 nan 8.370 nan 0.000 0.525 15 V N 4.537 124.565 119.914 0.189 0.000 2.740 15 V HA 0.113 4.232 4.120 -0.001 0.000 0.303 15 V C 0.966 177.140 176.094 0.133 0.000 1.054 15 V CA -0.009 62.417 62.300 0.210 0.000 1.106 15 V CB 0.675 32.636 31.823 0.230 0.000 0.957 15 V HN 0.331 nan 8.190 nan 0.000 0.486 16 K N 4.508 124.981 120.400 0.121 0.000 1.841 16 K HA 0.326 4.645 4.320 -0.001 0.000 0.259 16 K C 0.026 176.668 176.600 0.070 0.000 0.999 16 K CA -0.685 55.652 56.287 0.083 0.000 1.053 16 K CB 0.110 32.655 32.500 0.074 0.000 2.249 16 K HN 0.628 nan 8.250 nan 0.000 0.894 17 E N 2.070 122.303 120.200 0.055 0.000 2.766 17 E HA -0.003 4.347 4.350 -0.001 0.000 0.261 17 E C -0.328 176.298 176.600 0.043 0.000 1.427 17 E CA 0.114 56.539 56.400 0.042 0.000 1.085 17 E CB 0.305 30.025 29.700 0.034 0.000 1.074 17 E HN 0.523 nan 8.360 nan 0.000 0.651 26 V N 3.203 123.078 119.914 -0.065 0.000 2.834 26 V HA 0.478 4.598 4.120 -0.001 0.000 0.301 26 V C -1.244 174.803 176.094 -0.078 0.000 1.066 26 V CA -0.446 61.812 62.300 -0.070 0.000 1.052 26 V CB 0.785 32.557 31.823 -0.084 0.000 1.021 26 V HN 0.060 nan 8.190 nan 0.000 0.480 27 V N 6.355 126.238 119.914 -0.052 0.000 3.074 27 V HA 0.656 4.775 4.120 -0.001 0.000 0.314 27 V C -1.240 174.849 176.094 -0.007 0.000 1.117 27 V CA -0.998 61.285 62.300 -0.028 0.000 1.014 27 V CB 2.288 34.105 31.823 -0.010 0.000 1.057 27 V HN 0.700 nan 8.190 nan 0.000 0.438 28 R N 2.132 122.649 120.500 0.028 0.000 2.753 28 R HA 0.424 4.763 4.340 -0.001 0.000 0.272 28 R C -1.287 175.077 176.300 0.107 0.000 1.034 28 R CA -1.090 55.042 56.100 0.054 0.000 0.869 28 R CB 1.559 31.882 30.300 0.038 0.000 1.264 28 R HN 0.447 nan 8.270 nan 0.000 0.481 29 R N 0.532 121.098 120.500 0.111 0.000 2.840 29 R HA 0.530 4.870 4.340 -0.001 0.000 0.282 29 R C -0.599 175.813 176.300 0.186 0.000 1.133 29 R CA 0.764 56.950 56.100 0.145 0.000 1.208 29 R CB 0.532 30.898 30.300 0.109 0.000 1.160 29 R HN 0.917 nan 8.270 nan 0.000 0.576 30 C N -1.335 118.088 119.300 0.206 0.000 3.034 30 C HA 0.489 4.948 4.460 -0.001 0.000 0.336 30 C C -1.555 173.566 174.990 0.218 0.000 1.304 30 C CA -1.330 57.833 59.018 0.241 0.000 1.197 30 C CB -0.066 27.889 27.740 0.359 0.000 1.373 30 C HN 0.693 nan 8.230 nan 0.000 0.459 31 V N 1.370 121.405 119.914 0.202 0.000 2.733 31 V HA 0.354 4.474 4.120 -0.001 0.000 0.306 31 V C -0.287 175.905 176.094 0.164 0.000 1.084 31 V CA -0.226 62.147 62.300 0.123 0.000 0.905 31 V CB 1.798 33.636 31.823 0.024 0.000 1.010 31 V HN 0.935 nan 8.190 nan 0.000 0.424 32 H N 4.646 123.731 119.070 0.025 0.000 2.897 32 H HA -0.024 4.532 4.556 -0.001 0.000 0.347 32 H C 0.353 175.573 175.328 -0.180 0.000 1.068 32 H CA 0.130 56.094 56.048 -0.138 0.000 1.426 32 H CB 1.550 31.263 29.762 -0.082 0.000 1.410 32 H HN 0.532 nan 8.280 nan 0.000 0.597 33 K N 3.204 123.234 120.400 -0.615 0.000 2.031 33 K HA -0.034 4.286 4.320 -0.001 0.000 0.205 33 K C 1.454 177.762 176.600 -0.487 0.000 1.049 33 K CA 1.833 57.841 56.287 -0.465 0.000 0.939 33 K CB -0.144 32.114 32.500 -0.403 0.000 0.717 33 K HN 0.796 nan 8.250 nan 0.000 0.438 34 T N -0.063 114.009 114.554 -0.804 0.000 2.612 34 T HA -0.111 4.239 4.350 -0.001 0.000 0.259 34 T C 1.124 175.685 174.700 -0.233 0.000 1.065 34 T CA 2.051 63.881 62.100 -0.451 0.000 1.167 34 T CB -0.118 68.527 68.868 -0.371 0.000 0.863 34 T HN 0.380 nan 8.240 nan 0.000 0.407 35 T N -0.707 113.794 114.554 -0.088 0.000 3.081 35 T HA 0.186 4.536 4.350 -0.001 0.000 0.255 35 T C 1.236 175.923 174.700 -0.021 0.000 1.113 35 T CA 0.057 62.177 62.100 0.033 0.000 1.082 35 T CB 0.353 69.310 68.868 0.148 0.000 0.939 35 T HN 0.156 nan 8.240 nan 0.000 0.506 36 G N 2.369 111.140 108.800 -0.050 0.000 2.203 36 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.263 36 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.263 36 G C -0.090 174.746 174.900 -0.107 0.000 1.012 36 G CA -0.101 44.954 45.100 -0.074 0.000 0.749 36 G HN 0.398 nan 8.290 nan 0.000 0.512 37 L N 0.584 121.706 121.223 -0.170 0.000 2.281 37 L HA 0.335 4.675 4.340 -0.001 0.000 0.285 37 L C 0.996 177.499 176.870 -0.611 0.000 1.074 37 L CA -0.584 54.028 54.840 -0.379 0.000 0.817 37 L CB 0.764 42.534 42.059 -0.482 0.000 1.168 37 L HN 0.220 nan 8.230 nan 0.000 0.434 38 E N 2.541 122.511 120.200 -0.384 0.000 2.442 38 E HA 0.142 4.492 4.350 -0.001 0.000 0.262 38 E C -0.949 175.419 176.600 -0.387 0.000 1.004 38 E CA 0.545 56.794 56.400 -0.252 0.000 0.928 38 E CB 0.560 30.209 29.700 -0.085 0.000 0.937 38 E HN 0.216 nan 8.360 nan 0.000 0.446 39 F N -0.107 119.927 119.950 0.141 0.000 2.790 39 F HA 0.614 5.141 4.527 -0.001 0.000 0.337 39 F C -0.380 175.508 175.800 0.146 0.000 1.163 39 F CA -1.141 56.950 58.000 0.153 0.000 0.997 39 F CB 1.107 40.204 39.000 0.163 0.000 1.437 39 F HN 0.382 nan 8.300 nan 0.000 0.512 40 A N 0.511 123.582 122.820 0.418 0.000 2.319 40 A HA 0.822 5.141 4.320 -0.001 0.000 0.310 40 A C -1.312 176.427 177.584 0.259 0.000 1.152 40 A CA -0.477 51.725 52.037 0.275 0.000 0.783 40 A CB 0.594 19.729 19.000 0.224 0.000 1.184 40 A HN 0.955 nan 8.150 nan 0.000 0.474 41 A N 2.926 125.869 122.820 0.206 0.000 2.273 41 A HA 0.573 4.892 4.320 -0.001 0.000 0.320 41 A C 0.094 177.724 177.584 0.078 0.000 1.358 41 A CA -0.576 51.552 52.037 0.151 0.000 0.910 41 A CB 0.194 19.313 19.000 0.197 0.000 1.159 41 A HN 0.824 nan 8.150 nan 0.000 0.526 42 K N 3.428 123.904 120.400 0.126 0.000 2.379 42 K HA 0.435 4.755 4.320 -0.001 0.000 0.284 42 K C -0.950 175.589 176.600 -0.102 0.000 1.044 42 K CA 0.045 56.360 56.287 0.047 0.000 0.974 42 K CB 0.237 32.827 32.500 0.151 0.000 0.962 42 K HN 0.652 nan 8.250 nan 0.000 0.474 43 I N 7.044 127.494 120.570 -0.200 0.000 2.420 43 I HA 0.269 4.439 4.170 -0.001 0.000 0.282 43 I C -0.152 175.827 176.117 -0.231 0.000 1.019 43 I CA -0.700 60.357 61.300 -0.405 0.000 1.130 43 I CB 1.016 38.644 38.000 -0.620 0.000 1.262 43 I HN 0.563 nan 8.210 nan 0.000 0.454 44 I N 5.313 125.831 120.570 -0.086 0.000 3.062 44 I HA 0.381 4.550 4.170 -0.001 0.000 0.318 44 I C 0.241 176.465 176.117 0.178 0.000 1.026 44 I CA -0.541 60.791 61.300 0.053 0.000 1.096 44 I CB 1.674 39.743 38.000 0.115 0.000 1.348 44 I HN 0.634 nan 8.210 nan 0.000 0.543 52 R N 0.271 120.820 120.500 0.081 0.000 2.276 52 R HA -0.017 4.323 4.340 -0.001 0.000 0.203 52 R C 0.509 176.856 176.300 0.078 0.000 1.017 52 R CA 1.352 57.502 56.100 0.084 0.000 1.010 52 R CB -0.253 30.078 30.300 0.051 0.000 0.900 52 R HN 0.582 nan 8.270 nan 0.000 0.469 53 D N 0.335 120.784 120.400 0.082 0.000 2.123 53 D HA -0.219 4.421 4.640 -0.001 0.000 0.196 53 D C 1.348 177.697 176.300 0.080 0.000 0.992 53 D CA 1.139 55.180 54.000 0.068 0.000 0.833 53 D CB -0.323 40.518 40.800 0.068 0.000 0.954 53 D HN 0.232 nan 8.370 nan 0.000 0.455 54 F N 1.171 121.105 119.950 -0.027 0.000 2.171 54 F HA -0.154 4.373 4.527 -0.001 0.000 0.300 54 F C 2.256 178.024 175.800 -0.053 0.000 1.090 54 F CA 1.276 59.247 58.000 -0.048 0.000 1.293 54 F CB 0.002 38.971 39.000 -0.051 0.000 1.013 54 F HN -0.105 nan 8.300 nan 0.000 0.486 55 Q N 0.159 120.029 119.800 0.116 0.000 2.488 55 Q HA -0.121 4.219 4.340 -0.001 0.000 0.211 55 Q C 1.670 177.644 176.000 -0.044 0.000 0.967 55 Q CA 0.701 56.525 55.803 0.035 0.000 0.926 55 Q CB 0.045 28.833 28.738 0.084 0.000 0.992 55 Q HN 0.449 nan 8.270 nan 0.000 0.506 56 K N -0.418 119.949 120.400 -0.056 0.000 2.243 56 K HA 0.024 4.344 4.320 -0.001 0.000 0.201 56 K C 1.753 178.284 176.600 -0.115 0.000 1.051 56 K CA 0.491 56.741 56.287 -0.062 0.000 0.970 56 K CB 0.311 32.791 32.500 -0.035 0.000 0.755 56 K HN 0.241 nan 8.250 nan 0.000 0.465 57 L N 0.434 121.532 121.223 -0.210 0.000 2.270 57 L HA -0.020 4.320 4.340 -0.001 0.000 0.210 57 L C 2.335 179.011 176.870 -0.324 0.000 1.104 57 L CA 0.498 55.172 54.840 -0.278 0.000 0.804 57 L CB -0.354 41.465 42.059 -0.401 0.000 0.937 57 L HN 0.113 nan 8.230 nan 0.000 0.450 58 E N 1.577 121.557 120.200 -0.367 0.000 2.026 58 E HA -0.303 4.046 4.350 -0.001 0.000 0.206 58 E C 2.282 178.799 176.600 -0.139 0.000 1.028 58 E CA 1.932 58.186 56.400 -0.244 0.000 0.845 58 E CB -0.183 29.435 29.700 -0.137 0.000 0.772 58 E HN 0.176 nan 8.360 nan 0.000 0.462 59 R N 0.207 120.649 120.500 -0.098 0.000 2.097 59 R HA -0.245 4.094 4.340 -0.001 0.000 0.236 59 R C 2.544 178.804 176.300 -0.067 0.000 1.135 59 R CA 2.145 58.207 56.100 -0.064 0.000 0.934 59 R CB -0.535 29.739 30.300 -0.043 0.000 0.846 59 R HN 0.476 nan 8.270 nan 0.000 0.431 60 E N -0.347 119.810 120.200 -0.072 0.000 2.070 60 E HA -0.242 4.108 4.350 -0.001 0.000 0.197 60 E C 1.752 178.314 176.600 -0.063 0.000 1.004 60 E CA 1.566 57.935 56.400 -0.052 0.000 0.805 60 E CB -0.164 29.511 29.700 -0.041 0.000 0.744 60 E HN 0.489 nan 8.360 nan 0.000 0.451 61 A N 1.788 124.561 122.820 -0.079 0.000 1.873 61 A HA -0.210 4.110 4.320 -0.001 0.000 0.215 61 A C 2.242 179.779 177.584 -0.079 0.000 1.186 61 A CA 1.657 53.655 52.037 -0.065 0.000 0.616 61 A CB -0.732 18.220 19.000 -0.079 0.000 0.823 61 A HN 0.382 nan 8.150 nan 0.000 0.442 62 R N 0.182 120.636 120.500 -0.075 0.000 2.140 62 R HA -0.202 4.137 4.340 -0.001 0.000 0.250 62 R C 1.827 178.077 176.300 -0.083 0.000 1.150 62 R CA 2.224 58.285 56.100 -0.065 0.000 0.966 62 R CB -0.605 29.665 30.300 -0.050 0.000 0.869 62 R HN 0.552 nan 8.270 nan 0.000 0.445 63 I N 0.651 121.160 120.570 -0.102 0.000 2.113 63 I HA -0.342 3.827 4.170 -0.001 0.000 0.238 63 I C 2.513 178.495 176.117 -0.224 0.000 1.070 63 I CA 1.487 62.703 61.300 -0.140 0.000 1.332 63 I CB -0.592 37.324 38.000 -0.139 0.000 1.044 63 I HN 0.361 nan 8.210 nan 0.000 0.402 64 C N 0.301 119.425 119.300 -0.292 0.000 2.409 64 C HA -0.127 4.333 4.460 -0.001 0.000 0.288 64 C C 2.764 177.638 174.990 -0.194 0.000 1.395 64 C CA 0.476 59.288 59.018 -0.343 0.000 1.792 64 C CB -1.657 25.961 27.740 -0.204 0.000 1.847 64 C HN 0.462 nan 8.230 nan 0.000 0.534 65 R N 1.059 121.473 120.500 -0.143 0.000 2.240 65 R HA 0.013 4.352 4.340 -0.001 0.000 0.203 65 R C 1.883 178.148 176.300 -0.059 0.000 1.011 65 R CA 0.609 56.647 56.100 -0.103 0.000 1.007 65 R CB -0.017 30.231 30.300 -0.086 0.000 0.911 65 R HN 0.539 nan 8.270 nan 0.000 0.468 66 K N -0.053 120.311 120.400 -0.060 0.000 2.305 66 K HA 0.073 4.392 4.320 -0.001 0.000 0.199 66 K C 0.099 176.726 176.600 0.045 0.000 1.047 66 K CA 0.417 56.692 56.287 -0.021 0.000 0.976 66 K CB 0.372 32.846 32.500 -0.044 0.000 0.765 66 K HN 0.127 nan 8.250 nan 0.000 0.474 67 L N 2.927 124.168 121.223 0.030 0.000 2.314 67 L HA 0.173 4.512 4.340 -0.001 0.000 0.275 67 L C -0.482 176.465 176.870 0.129 0.000 1.068 67 L CA -0.419 54.532 54.840 0.185 0.000 0.894 67 L CB 0.750 42.835 42.059 0.043 0.000 1.275 67 L HN -0.046 nan 8.230 nan 0.000 0.432 68 Q N 3.905 123.813 119.800 0.180 0.000 2.506 68 Q HA 0.374 4.713 4.340 -0.001 0.000 0.242 68 Q C -0.988 174.949 176.000 -0.105 0.000 1.060 68 Q CA -0.111 55.714 55.803 0.037 0.000 0.826 68 Q CB 1.800 30.574 28.738 0.060 0.000 1.169 68 Q HN 0.479 nan 8.270 nan 0.000 0.521 69 H N 2.028 120.923 119.070 -0.291 0.000 2.996 69 H HA 0.245 4.800 4.556 -0.001 0.000 0.368 69 H C -2.255 172.959 175.328 -0.191 0.000 1.185 69 H CA -1.668 54.123 56.048 -0.428 0.000 1.160 69 H CB 2.659 31.881 29.762 -0.899 0.000 1.820 69 H HN 0.006 nan 8.280 nan 0.000 0.547 70 P HA -0.098 nan 4.420 nan 0.000 0.216 70 P C 0.141 177.403 177.300 -0.063 0.000 1.150 70 P CA 1.439 64.371 63.100 -0.280 0.000 0.837 70 P CB 0.294 31.771 31.700 -0.371 0.000 0.786 71 N N -1.179 117.594 118.700 0.121 0.000 2.313 71 N HA 0.153 4.893 4.740 -0.001 0.000 0.207 71 N C -0.039 175.568 175.510 0.161 0.000 1.141 71 N CA 0.216 53.364 53.050 0.164 0.000 0.830 71 N CB -0.143 38.454 38.487 0.183 0.000 1.008 71 N HN 0.193 nan 8.380 nan 0.000 0.481 72 I N 0.707 121.375 120.570 0.163 0.000 2.418 72 I HA 0.230 4.399 4.170 -0.001 0.000 0.287 72 I C -0.086 176.111 176.117 0.134 0.000 1.008 72 I CA -0.968 60.437 61.300 0.175 0.000 1.104 72 I CB 2.534 40.650 38.000 0.193 0.000 1.264 72 I HN -0.132 nan 8.210 nan 0.000 0.438 73 V N 7.944 127.952 119.914 0.157 0.000 2.529 73 V HA -0.126 3.993 4.120 -0.001 0.000 0.249 73 V C 0.372 176.548 176.094 0.136 0.000 1.021 73 V CA 0.523 62.904 62.300 0.135 0.000 1.203 73 V CB -0.529 31.361 31.823 0.111 0.000 1.136 73 V HN 0.545 nan 8.190 nan 0.000 0.474 74 R N 4.526 125.030 120.500 0.007 0.000 2.570 74 R HA 0.191 4.531 4.340 -0.001 0.000 0.277 74 R C -0.379 175.697 176.300 -0.374 0.000 1.039 74 R CA -0.693 55.294 56.100 -0.188 0.000 1.065 74 R CB 0.361 30.483 30.300 -0.297 0.000 0.964 74 R HN 0.276 nan 8.270 nan 0.000 0.428 75 L N 3.383 124.385 121.223 -0.368 0.000 2.276 75 L HA 0.154 4.493 4.340 -0.001 0.000 0.286 75 L C 0.353 176.850 176.870 -0.620 0.000 1.061 75 L CA 0.253 54.685 54.840 -0.679 0.000 0.807 75 L CB 0.655 42.371 42.059 -0.572 0.000 1.177 75 L HN 0.607 nan 8.230 nan 0.000 0.429 76 H N 1.952 120.748 119.070 -0.457 0.000 2.422 76 H HA 0.327 4.883 4.556 -0.001 0.000 0.303 76 H C -0.353 174.809 175.328 -0.278 0.000 1.033 76 H CA 0.214 56.051 56.048 -0.352 0.000 1.335 76 H CB 0.681 30.146 29.762 -0.494 0.000 1.458 76 H HN 0.582 nan 8.280 nan 0.000 0.556 77 D N -0.472 119.804 120.400 -0.207 0.000 2.756 77 D HA 0.244 4.883 4.640 -0.001 0.000 0.226 77 D C -1.077 175.120 176.300 -0.171 0.000 1.186 77 D CA -0.399 53.523 54.000 -0.131 0.000 0.845 77 D CB 2.598 43.383 40.800 -0.025 0.000 1.610 77 D HN -0.007 nan 8.370 nan 0.000 0.465 78 S N 2.374 118.018 115.700 -0.093 0.000 2.519 78 S HA 0.768 5.238 4.470 -0.001 0.000 0.309 78 S C -1.026 173.530 174.600 -0.073 0.000 1.100 78 S CA -0.610 57.546 58.200 -0.073 0.000 1.059 78 S CB 0.270 63.478 63.200 0.014 0.000 1.008 78 S HN 0.385 nan 8.310 nan 0.000 0.478 79 I N 3.546 123.996 120.570 -0.201 0.000 2.534 79 I HA 0.308 4.478 4.170 -0.001 0.000 0.288 79 I C -0.935 174.994 176.117 -0.314 0.000 1.077 79 I CA -0.680 60.529 61.300 -0.150 0.000 1.051 79 I CB 2.315 40.311 38.000 -0.007 0.000 1.234 79 I HN 0.523 nan 8.210 nan 0.000 0.425 80 Q N 5.955 125.686 119.800 -0.114 0.000 2.331 80 Q HA 0.302 4.641 4.340 -0.001 0.000 0.257 80 Q C -0.274 175.776 176.000 0.083 0.000 0.957 80 Q CA 0.044 55.870 55.803 0.038 0.000 0.923 80 Q CB 1.234 30.089 28.738 0.195 0.000 1.212 80 Q HN 0.505 nan 8.270 nan 0.000 0.443 81 E N 2.726 123.015 120.200 0.149 0.000 3.277 81 E HA 0.110 4.459 4.350 -0.001 0.000 0.426 81 E C 0.159 176.809 176.600 0.082 0.000 0.326 81 E CA 0.093 56.569 56.400 0.127 0.000 2.454 81 E CB 0.211 30.049 29.700 0.230 0.000 2.219 81 E HN 0.739 nan 8.360 nan 0.000 0.459 82 E N 0.542 120.772 120.200 0.050 0.000 2.046 82 E HA -0.018 4.331 4.350 -0.001 0.000 0.199 82 E C 1.847 178.381 176.600 -0.110 0.000 0.948 82 E CA 0.879 57.252 56.400 -0.045 0.000 0.876 82 E CB 0.036 29.683 29.700 -0.087 0.000 0.901 82 E HN 0.216 nan 8.360 nan 0.000 0.479 83 S N -0.250 115.278 115.700 -0.286 0.000 2.512 83 S HA 0.207 4.676 4.470 -0.001 0.000 0.216 83 S C 0.365 174.840 174.600 -0.207 0.000 1.006 83 S CA -0.441 57.564 58.200 -0.325 0.000 0.915 83 S CB 0.034 62.947 63.200 -0.478 0.000 0.824 83 S HN 0.033 nan 8.310 nan 0.000 0.497 84 F N 1.614 121.614 119.950 0.083 0.000 2.397 84 F HA 0.568 5.095 4.527 -0.001 0.000 0.331 84 F C 0.553 176.426 175.800 0.122 0.000 1.090 84 F CA -1.183 56.837 58.000 0.033 0.000 1.065 84 F CB 0.826 39.779 39.000 -0.080 0.000 1.184 84 F HN 0.128 nan 8.300 nan 0.000 0.499 85 H N 1.238 120.399 119.070 0.151 0.000 2.469 85 H HA 0.439 4.994 4.556 -0.001 0.000 0.342 85 H C -1.607 173.658 175.328 -0.106 0.000 1.115 85 H CA -0.672 55.468 56.048 0.153 0.000 1.204 85 H CB 1.004 30.902 29.762 0.227 0.000 1.492 85 H HN 0.408 nan 8.280 nan 0.000 0.499 86 Y N 4.165 124.247 120.300 -0.363 0.000 2.364 86 Y HA 0.402 4.951 4.550 -0.001 0.000 0.340 86 Y C -0.746 174.998 175.900 -0.260 0.000 0.975 86 Y CA -0.914 56.967 58.100 -0.365 0.000 1.089 86 Y CB 1.327 39.376 38.460 -0.684 0.000 1.192 86 Y HN 0.421 nan 8.280 nan 0.000 0.454 87 L N 5.143 126.340 121.223 -0.042 0.000 2.377 87 L HA 0.497 4.837 4.340 -0.001 0.000 0.270 87 L C -0.947 175.778 176.870 -0.243 0.000 0.991 87 L CA -0.596 54.161 54.840 -0.138 0.000 0.851 87 L CB 1.687 43.771 42.059 0.041 0.000 1.218 87 L HN 0.502 nan 8.230 nan 0.000 0.420 88 V N 4.201 123.878 119.914 -0.395 0.000 2.389 88 V HA 0.277 4.396 4.120 -0.001 0.000 0.264 88 V C -0.626 175.128 176.094 -0.566 0.000 1.049 88 V CA 0.216 62.292 62.300 -0.374 0.000 0.932 88 V CB 0.464 32.011 31.823 -0.460 0.000 1.011 88 V HN 0.404 nan 8.190 nan 0.000 0.475 89 F N 2.717 122.570 119.950 -0.162 0.000 2.523 89 F HA 0.287 4.814 4.527 -0.001 0.000 0.329 89 F C 0.757 176.530 175.800 -0.045 0.000 1.061 89 F CA -0.848 57.055 58.000 -0.162 0.000 0.967 89 F CB 1.055 40.012 39.000 -0.071 0.000 1.218 89 F HN 0.384 nan 8.300 nan 0.000 0.480 90 D N 1.444 121.956 120.400 0.185 0.000 2.515 90 D HA 0.042 4.681 4.640 -0.001 0.000 0.232 90 D C -0.608 175.886 176.300 0.323 0.000 1.157 90 D CA 0.368 54.562 54.000 0.323 0.000 0.871 90 D CB 0.668 41.602 40.800 0.224 0.000 1.200 90 D HN 0.200 nan 8.370 nan 0.000 0.466 91 L N 3.692 125.123 121.223 0.347 0.000 2.272 91 L HA 0.400 4.740 4.340 -0.001 0.000 0.289 91 L C -1.039 175.924 176.870 0.154 0.000 1.032 91 L CA -0.265 54.716 54.840 0.236 0.000 0.810 91 L CB 0.916 43.111 42.059 0.226 0.000 1.205 91 L HN 0.234 nan 8.230 nan 0.000 0.422 92 V N 5.850 125.830 119.914 0.110 0.000 2.604 92 V HA 0.424 4.544 4.120 -0.001 0.000 0.305 92 V C 0.099 176.227 176.094 0.057 0.000 1.043 92 V CA -0.117 62.230 62.300 0.077 0.000 0.888 92 V CB 2.343 34.204 31.823 0.064 0.000 0.995 92 V HN 0.854 nan 8.190 nan 0.000 0.429 93 T N 0.727 115.310 114.554 0.048 0.000 2.964 93 T HA 0.080 4.429 4.350 -0.001 0.000 0.250 93 T C 1.474 176.193 174.700 0.031 0.000 0.982 93 T CA -0.009 62.114 62.100 0.038 0.000 0.959 93 T CB 0.286 69.175 68.868 0.035 0.000 1.141 93 T HN 0.523 nan 8.240 nan 0.000 0.494 94 G N 2.046 110.865 108.800 0.032 0.000 2.687 94 G HA2 0.323 4.283 3.960 -0.001 0.000 0.209 94 G HA3 0.323 4.283 3.960 -0.001 0.000 0.209 94 G C 0.906 175.825 174.900 0.033 0.000 1.146 94 G CA 0.135 45.253 45.100 0.029 0.000 0.787 94 G HN 0.705 nan 8.290 nan 0.000 0.532 95 G N -0.394 108.426 108.800 0.033 0.000 2.750 95 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.228 95 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.228 95 G C -0.183 174.743 174.900 0.042 0.000 1.367 95 G CA -0.213 44.908 45.100 0.036 0.000 0.871 95 G HN 0.525 nan 8.290 nan 0.000 0.560 96 E N -0.502 119.731 120.200 0.056 0.000 2.373 96 E HA 0.352 4.702 4.350 -0.001 0.000 0.263 96 E C 1.464 178.117 176.600 0.089 0.000 1.073 96 E CA -0.314 56.127 56.400 0.067 0.000 0.894 96 E CB 1.319 31.072 29.700 0.088 0.000 1.008 96 E HN 0.558 nan 8.360 nan 0.000 0.420 97 L N 2.803 124.069 121.223 0.072 0.000 2.141 97 L HA -0.118 4.222 4.340 -0.001 0.000 0.209 97 L C 1.798 178.706 176.870 0.063 0.000 1.094 97 L CA 1.472 56.347 54.840 0.057 0.000 0.763 97 L CB -0.486 41.579 42.059 0.011 0.000 0.908 97 L HN 0.698 nan 8.230 nan 0.000 0.437 98 F N 0.946 120.878 119.950 -0.030 0.000 2.063 98 F HA -0.310 4.217 4.527 -0.001 0.000 0.298 98 F C 2.305 178.104 175.800 -0.002 0.000 1.109 98 F CA 2.405 60.393 58.000 -0.019 0.000 1.212 98 F CB -0.258 38.736 39.000 -0.010 0.000 0.973 98 F HN 0.244 nan 8.300 nan 0.000 0.480 99 E N -0.441 119.914 120.200 0.258 0.000 2.085 99 E HA -0.294 4.056 4.350 -0.001 0.000 0.194 99 E C 1.778 178.391 176.600 0.022 0.000 0.994 99 E CA 1.644 58.134 56.400 0.150 0.000 0.801 99 E CB -0.457 29.336 29.700 0.154 0.000 0.743 99 E HN 0.502 nan 8.360 nan 0.000 0.453 100 D N 0.144 120.569 120.400 0.041 0.000 2.310 100 D HA -0.088 4.552 4.640 -0.001 0.000 0.212 100 D C 1.677 178.020 176.300 0.071 0.000 0.965 100 D CA 0.667 54.703 54.000 0.061 0.000 0.879 100 D CB 0.126 40.996 40.800 0.117 0.000 0.921 100 D HN 0.151 nan 8.370 nan 0.000 0.510 101 I N 0.254 120.793 120.570 -0.052 0.000 2.400 101 I HA -0.100 4.069 4.170 -0.001 0.000 0.248 101 I C 2.240 178.263 176.117 -0.156 0.000 1.109 101 I CA 0.468 61.694 61.300 -0.124 0.000 1.425 101 I CB -0.360 37.459 38.000 -0.302 0.000 1.094 101 I HN 0.036 nan 8.210 nan 0.000 0.425 102 V N 0.594 120.356 119.914 -0.254 0.000 2.490 102 V HA -0.190 3.929 4.120 -0.001 0.000 0.250 102 V C 2.669 178.714 176.094 -0.082 0.000 1.061 102 V CA 1.696 63.885 62.300 -0.185 0.000 1.064 102 V CB -0.282 31.425 31.823 -0.193 0.000 0.670 102 V HN 0.103 nan 8.190 nan 0.000 0.461 103 A N 2.306 125.091 122.820 -0.057 0.000 1.851 103 A HA -0.157 4.162 4.320 -0.001 0.000 0.216 103 A C 2.299 179.853 177.584 -0.050 0.000 1.195 103 A CA 2.137 54.153 52.037 -0.034 0.000 0.622 103 A CB -0.514 18.476 19.000 -0.018 0.000 0.831 103 A HN 0.539 nan 8.150 nan 0.000 0.444 104 R N -1.610 118.860 120.500 -0.050 0.000 2.300 104 R HA 0.187 4.526 4.340 -0.001 0.000 0.199 104 R C 0.468 176.676 176.300 -0.152 0.000 0.920 104 R CA 0.591 56.623 56.100 -0.114 0.000 1.046 104 R CB 0.051 30.272 30.300 -0.132 0.000 0.984 104 R HN 0.662 nan 8.270 nan 0.000 0.493 105 E N -0.839 119.328 120.200 -0.056 0.000 4.798 105 E HA -0.256 4.094 4.350 -0.001 0.000 0.165 105 E C -0.556 176.150 176.600 0.178 0.000 1.032 105 E CA 1.931 58.359 56.400 0.047 0.000 2.424 105 E CB -0.923 28.856 29.700 0.132 0.000 1.697 105 E HN 0.365 nan 8.360 nan 0.000 0.529 106 F N -2.367 117.561 119.950 -0.036 0.000 2.689 106 F HA 0.420 4.946 4.527 -0.001 0.000 0.314 106 F C -0.919 174.958 175.800 0.128 0.000 1.061 106 F CA -1.198 56.773 58.000 -0.047 0.000 1.013 106 F CB 0.234 39.119 39.000 -0.192 0.000 1.256 106 F HN -0.104 nan 8.300 nan 0.000 0.480 107 Y N 2.078 122.325 120.300 -0.090 0.000 2.426 107 Y HA 0.411 4.961 4.550 -0.001 0.000 0.344 107 Y C 1.352 177.217 175.900 -0.058 0.000 1.256 107 Y CA -0.275 57.744 58.100 -0.135 0.000 1.451 107 Y CB 1.114 39.536 38.460 -0.063 0.000 1.342 107 Y HN 0.855 nan 8.280 nan 0.000 0.600 108 S N 0.175 115.876 115.700 0.003 0.000 2.614 108 S HA 0.075 4.544 4.470 -0.001 0.000 0.265 108 S C 0.586 175.226 174.600 0.068 0.000 1.303 108 S CA -0.786 57.425 58.200 0.019 0.000 1.000 108 S CB 1.174 64.330 63.200 -0.074 0.000 0.935 108 S HN 0.738 nan 8.310 nan 0.000 0.551 109 E N 0.938 121.181 120.200 0.071 0.000 2.153 109 E HA -0.144 4.206 4.350 -0.001 0.000 0.194 109 E C 2.260 178.782 176.600 -0.130 0.000 0.988 109 E CA 1.170 57.642 56.400 0.121 0.000 0.811 109 E CB -0.465 29.372 29.700 0.229 0.000 0.746 109 E HN 0.776 nan 8.360 nan 0.000 0.466 110 A N 2.193 124.926 122.820 -0.144 0.000 1.845 110 A HA -0.218 4.101 4.320 -0.001 0.000 0.215 110 A C 1.854 179.353 177.584 -0.142 0.000 1.195 110 A CA 1.736 53.648 52.037 -0.207 0.000 0.616 110 A CB -0.436 18.466 19.000 -0.163 0.000 0.832 110 A HN 0.064 nan 8.150 nan 0.000 0.443 111 D N -0.012 120.333 120.400 -0.093 0.000 2.144 111 D HA -0.058 4.581 4.640 -0.001 0.000 0.199 111 D C 2.209 178.600 176.300 0.151 0.000 0.984 111 D CA 1.425 55.397 54.000 -0.048 0.000 0.834 111 D CB -0.365 40.280 40.800 -0.257 0.000 0.955 111 D HN 0.423 nan 8.370 nan 0.000 0.465 112 A N 0.649 123.580 122.820 0.185 0.000 1.858 112 A HA -0.183 4.137 4.320 -0.001 0.000 0.216 112 A C 2.328 179.977 177.584 0.108 0.000 1.190 112 A CA 2.242 54.425 52.037 0.244 0.000 0.617 112 A CB -0.912 18.254 19.000 0.276 0.000 0.827 112 A HN 0.251 nan 8.150 nan 0.000 0.443 113 S N -0.928 114.656 115.700 -0.194 0.000 2.365 113 S HA -0.334 4.136 4.470 -0.001 0.000 0.225 113 S C 2.043 176.578 174.600 -0.109 0.000 1.039 113 S CA 2.240 60.177 58.200 -0.438 0.000 1.033 113 S CB -0.621 62.027 63.200 -0.919 0.000 0.887 113 S HN 0.785 nan 8.310 nan 0.000 0.447 114 H N -0.048 118.940 119.070 -0.137 0.000 2.353 114 H HA -0.028 4.527 4.556 -0.001 0.000 0.300 114 H C 2.591 177.920 175.328 0.001 0.000 1.090 114 H CA 1.925 57.933 56.048 -0.067 0.000 1.327 114 H CB -1.066 28.653 29.762 -0.071 0.000 1.383 114 H HN 0.527 nan 8.280 nan 0.000 0.508 115 C N -0.550 118.754 119.300 0.006 0.000 2.425 115 C HA -0.057 4.403 4.460 -0.001 0.000 0.277 115 C C 2.755 177.712 174.990 -0.055 0.000 1.280 115 C CA 0.985 59.994 59.018 -0.014 0.000 1.744 115 C CB -1.386 26.453 27.740 0.165 0.000 1.989 115 C HN 0.684 nan 8.230 nan 0.000 0.491 116 I N 0.787 121.359 120.570 0.004 0.000 2.500 116 I HA -0.120 4.050 4.170 -0.001 0.000 0.252 116 I C 2.557 178.675 176.117 0.002 0.000 1.142 116 I CA 1.559 62.875 61.300 0.026 0.000 1.451 116 I CB -0.686 37.387 38.000 0.122 0.000 1.093 116 I HN 0.500 nan 8.210 nan 0.000 0.430 117 Q N -0.218 119.569 119.800 -0.021 0.000 2.170 117 Q HA -0.237 4.103 4.340 -0.001 0.000 0.203 117 Q C 1.996 177.957 176.000 -0.064 0.000 0.976 117 Q CA 1.438 57.225 55.803 -0.027 0.000 0.858 117 Q CB -0.053 28.663 28.738 -0.036 0.000 0.907 117 Q HN 0.579 nan 8.270 nan 0.000 0.433 118 Q N 0.226 119.941 119.800 -0.141 0.000 2.016 118 Q HA -0.124 4.215 4.340 -0.001 0.000 0.200 118 Q C 2.270 178.236 176.000 -0.056 0.000 0.978 118 Q CA 1.592 57.324 55.803 -0.119 0.000 0.833 118 Q CB -0.110 28.512 28.738 -0.193 0.000 0.895 118 Q HN 0.505 nan 8.270 nan 0.000 0.427 119 I N 0.939 121.470 120.570 -0.065 0.000 2.163 119 I HA -0.321 3.849 4.170 -0.001 0.000 0.243 119 I C 2.393 178.476 176.117 -0.058 0.000 1.085 119 I CA 1.142 62.403 61.300 -0.064 0.000 1.347 119 I CB -0.506 37.450 38.000 -0.074 0.000 1.044 119 I HN 0.165 nan 8.210 nan 0.000 0.408 120 L N 0.473 121.677 121.223 -0.032 0.000 2.012 120 L HA -0.256 4.083 4.340 -0.001 0.000 0.210 120 L C 2.631 179.485 176.870 -0.026 0.000 1.073 120 L CA 1.673 56.505 54.840 -0.015 0.000 0.748 120 L CB -0.564 41.508 42.059 0.022 0.000 0.891 120 L HN 0.261 nan 8.230 nan 0.000 0.431 121 E N -0.429 119.762 120.200 -0.014 0.000 2.118 121 E HA -0.237 4.112 4.350 -0.001 0.000 0.195 121 E C 2.285 178.804 176.600 -0.135 0.000 0.992 121 E CA 1.639 58.030 56.400 -0.015 0.000 0.804 121 E CB 0.013 29.751 29.700 0.063 0.000 0.741 121 E HN 0.527 nan 8.360 nan 0.000 0.458 122 S N 0.322 115.942 115.700 -0.133 0.000 2.345 122 S HA -0.142 4.328 4.470 -0.001 0.000 0.220 122 S C 1.995 176.511 174.600 -0.140 0.000 1.031 122 S CA 0.691 58.772 58.200 -0.199 0.000 0.996 122 S CB -0.271 62.892 63.200 -0.063 0.000 0.882 122 S HN 0.089 nan 8.310 nan 0.000 0.445 123 I N 3.476 123.954 120.570 -0.154 0.000 2.091 123 I HA -0.184 3.985 4.170 -0.001 0.000 0.239 123 I C 3.158 179.058 176.117 -0.361 0.000 1.061 123 I CA 1.289 62.413 61.300 -0.295 0.000 1.317 123 I CB -2.071 35.784 38.000 -0.240 0.000 1.031 123 I HN 0.458 nan 8.210 nan 0.000 0.401 124 A N 0.086 122.814 122.820 -0.153 0.000 1.881 124 A HA -0.356 3.964 4.320 -0.001 0.000 0.219 124 A C 2.420 179.988 177.584 -0.027 0.000 1.215 124 A CA 2.493 54.507 52.037 -0.038 0.000 0.648 124 A CB -1.591 17.420 19.000 0.018 0.000 0.832 124 A HN 0.537 nan 8.150 nan 0.000 0.455 125 Y N -0.025 120.165 120.300 -0.183 0.000 2.128 125 Y HA -0.319 4.231 4.550 -0.001 0.000 0.284 125 Y C 2.717 178.557 175.900 -0.099 0.000 1.154 125 Y CA 1.624 59.626 58.100 -0.164 0.000 1.149 125 Y CB -0.885 37.359 38.460 -0.360 0.000 0.976 125 Y HN 0.412 nan 8.280 nan 0.000 0.505 126 C N 0.082 119.354 119.300 -0.047 0.000 2.398 126 C HA -0.249 4.210 4.460 -0.001 0.000 0.276 126 C C 2.640 177.603 174.990 -0.046 0.000 1.222 126 C CA 1.597 60.578 59.018 -0.061 0.000 1.746 126 C CB -1.389 26.337 27.740 -0.024 0.000 2.039 126 C HN 0.659 nan 8.230 nan 0.000 0.470 127 H N 0.827 119.879 119.070 -0.029 0.000 2.333 127 H HA -0.053 4.502 4.556 -0.001 0.000 0.302 127 H C 2.508 177.798 175.328 -0.064 0.000 1.075 127 H CA 1.885 57.915 56.048 -0.029 0.000 1.348 127 H CB -1.046 28.716 29.762 0.000 0.000 1.393 127 H HN 0.595 nan 8.280 nan 0.000 0.509 128 S N 0.206 115.927 115.700 0.035 0.000 2.584 128 S HA -0.066 4.404 4.470 -0.001 0.000 0.240 128 S C 1.090 175.621 174.600 -0.116 0.000 0.975 128 S CA 0.688 58.868 58.200 -0.034 0.000 0.949 128 S CB -0.227 62.949 63.200 -0.042 0.000 0.761 128 S HN 0.393 nan 8.310 nan 0.000 0.536 129 N N 0.243 118.852 118.700 -0.152 0.000 2.241 129 N HA 0.227 4.967 4.740 -0.001 0.000 0.238 129 N C 0.761 176.222 175.510 -0.081 0.000 1.244 129 N CA 0.385 53.328 53.050 -0.178 0.000 0.880 129 N CB 1.047 39.319 38.487 -0.358 0.000 1.179 129 N HN 0.569 nan 8.380 nan 0.000 0.513 130 G N 1.339 110.124 108.800 -0.026 0.000 2.155 130 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.257 130 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.257 130 G C -0.011 174.899 174.900 0.017 0.000 0.983 130 G CA 0.009 45.107 45.100 -0.003 0.000 0.676 130 G HN 0.252 nan 8.290 nan 0.000 0.528 131 I N 0.585 121.187 120.570 0.053 0.000 2.377 131 I HA 0.511 4.681 4.170 -0.001 0.000 0.293 131 I C 0.583 176.816 176.117 0.194 0.000 0.987 131 I CA -1.129 60.224 61.300 0.089 0.000 1.185 131 I CB 1.597 39.650 38.000 0.088 0.000 1.341 131 I HN -0.056 nan 8.210 nan 0.000 0.455 132 V N 5.893 125.887 119.914 0.133 0.000 2.495 132 V HA 0.235 4.354 4.120 -0.001 0.000 0.298 132 V C 0.957 177.123 176.094 0.119 0.000 1.031 132 V CA -0.500 61.900 62.300 0.165 0.000 0.871 132 V CB 2.387 34.232 31.823 0.037 0.000 0.988 132 V HN 0.600 nan 8.190 nan 0.000 0.432 133 H N 6.853 125.953 119.070 0.050 0.000 2.329 133 H HA 0.076 4.631 4.556 -0.001 0.000 0.306 133 H C 1.165 176.437 175.328 -0.093 0.000 1.062 133 H CA 1.729 57.746 56.048 -0.053 0.000 1.364 133 H CB 0.511 30.184 29.762 -0.149 0.000 1.409 133 H HN 0.717 nan 8.280 nan 0.000 0.519 134 R N -1.342 119.221 120.500 0.105 0.000 1.364 134 R HA -0.230 4.110 4.340 -0.001 0.000 0.054 134 R C 0.863 177.182 176.300 0.033 0.000 0.950 134 R CA 1.516 57.607 56.100 -0.014 0.000 1.972 134 R CB -1.673 28.565 30.300 -0.104 0.000 0.282 134 R HN 0.269 nan 8.270 nan 0.000 0.723 135 N N 1.854 120.641 118.700 0.145 0.000 2.623 135 N HA 0.098 4.837 4.740 -0.001 0.000 0.263 135 N C -0.954 174.533 175.510 -0.038 0.000 1.218 135 N CA -0.013 53.080 53.050 0.071 0.000 0.949 135 N CB 0.081 38.586 38.487 0.029 0.000 1.270 135 N HN 0.148 nan 8.380 nan 0.000 0.507 136 L N 1.859 122.977 121.223 -0.176 0.000 2.325 136 L HA 0.346 4.685 4.340 -0.001 0.000 0.284 136 L C -0.171 176.412 176.870 -0.478 0.000 1.089 136 L CA 0.112 54.687 54.840 -0.441 0.000 0.836 136 L CB -0.332 41.509 42.059 -0.363 0.000 1.184 136 L HN 0.285 nan 8.230 nan 0.000 0.444 137 K N 3.815 123.891 120.400 -0.539 0.000 2.522 137 K HA 0.611 4.931 4.320 -0.001 0.000 0.275 137 K C -2.733 173.636 176.600 -0.385 0.000 1.006 137 K CA -1.733 54.094 56.287 -0.766 0.000 0.890 137 K CB 0.853 32.772 32.500 -0.969 0.000 1.475 137 K HN -0.007 nan 8.250 nan 0.000 0.441 138 P HA -0.154 nan 4.420 nan 0.000 0.216 138 P C 0.113 177.425 177.300 0.019 0.000 1.150 138 P CA 1.395 64.474 63.100 -0.035 0.000 0.837 138 P CB 0.087 31.857 31.700 0.117 0.000 0.786 139 E N -1.304 118.901 120.200 0.008 0.000 2.515 139 E HA -0.074 4.276 4.350 -0.001 0.000 0.201 139 E C 0.896 177.444 176.600 -0.086 0.000 1.071 139 E CA 0.524 56.898 56.400 -0.044 0.000 0.880 139 E CB -0.699 28.903 29.700 -0.163 0.000 0.828 139 E HN 0.220 nan 8.360 nan 0.000 0.540 140 N N -0.382 118.244 118.700 -0.123 0.000 2.170 140 N HA 0.161 4.900 4.740 -0.001 0.000 0.222 140 N C -0.857 174.569 175.510 -0.141 0.000 1.218 140 N CA 0.024 52.987 53.050 -0.144 0.000 0.889 140 N CB 0.768 39.134 38.487 -0.202 0.000 1.083 140 N HN 0.086 nan 8.380 nan 0.000 0.520 141 L N 1.556 122.717 121.223 -0.104 0.000 2.287 141 L HA 0.502 4.841 4.340 -0.001 0.000 0.287 141 L C -0.420 176.434 176.870 -0.026 0.000 1.022 141 L CA -0.552 54.241 54.840 -0.077 0.000 0.814 141 L CB 1.583 43.591 42.059 -0.085 0.000 1.217 141 L HN -0.226 nan 8.230 nan 0.000 0.420 142 L N 4.187 125.403 121.223 -0.012 0.000 2.334 142 L HA 0.572 4.912 4.340 -0.001 0.000 0.275 142 L C -0.405 176.480 176.870 0.025 0.000 1.036 142 L CA -0.661 54.186 54.840 0.011 0.000 0.807 142 L CB 1.853 43.919 42.059 0.011 0.000 1.231 142 L HN 0.426 nan 8.230 nan 0.000 0.438 143 L N 1.119 122.363 121.223 0.035 0.000 2.334 143 L HA 0.474 4.814 4.340 -0.001 0.000 0.275 143 L C 1.118 178.012 176.870 0.040 0.000 1.036 143 L CA -0.227 54.638 54.840 0.041 0.000 0.807 143 L CB 1.756 43.843 42.059 0.047 0.000 1.231 143 L HN 0.820 nan 8.230 nan 0.000 0.438 144 A N 1.797 124.642 122.820 0.042 0.000 1.877 144 A HA -0.027 4.292 4.320 -0.001 0.000 0.216 144 A C 1.058 178.662 177.584 0.033 0.000 1.186 144 A CA 1.740 53.802 52.037 0.041 0.000 0.620 144 A CB -0.235 18.790 19.000 0.041 0.000 0.822 144 A HN 0.778 nan 8.150 nan 0.000 0.443 145 S N -2.895 112.820 115.700 0.026 0.000 2.776 145 S HA 0.556 5.026 4.470 -0.001 0.000 0.292 145 S C -0.467 174.140 174.600 0.012 0.000 1.187 145 S CA -0.566 57.643 58.200 0.016 0.000 0.834 145 S CB 0.981 64.185 63.200 0.007 0.000 1.199 145 S HN 0.097 nan 8.310 nan 0.000 0.514 146 K N 0.886 121.287 120.400 0.001 0.000 2.596 146 K HA 0.518 4.837 4.320 -0.001 0.000 0.211 146 K C 0.672 177.254 176.600 -0.031 0.000 1.046 146 K CA 0.110 56.391 56.287 -0.010 0.000 1.202 146 K CB -0.140 32.353 32.500 -0.012 0.000 0.925 146 K HN 0.678 nan 8.250 nan 0.000 0.486 147 A N 1.122 123.926 122.820 -0.026 0.000 2.455 147 A HA 0.009 4.329 4.320 -0.001 0.000 0.244 147 A C 0.334 177.879 177.584 -0.065 0.000 1.099 147 A CA 0.134 52.146 52.037 -0.041 0.000 0.786 147 A CB 0.189 19.171 19.000 -0.030 0.000 1.051 147 A HN 0.152 nan 8.150 nan 0.000 0.508 148 K N 0.043 120.392 120.400 -0.086 0.000 2.758 148 K HA 0.439 4.759 4.320 -0.001 0.000 0.250 148 K C 0.611 177.132 176.600 -0.130 0.000 1.268 148 K CA 0.806 57.021 56.287 -0.121 0.000 1.228 148 K CB -0.450 31.972 32.500 -0.131 0.000 1.715 148 K HN 1.048 nan 8.250 nan 0.000 0.334 149 G N -0.416 108.324 108.800 -0.099 0.000 3.859 149 G HA2 -0.001 3.959 3.960 -0.001 0.000 0.220 149 G HA3 -0.001 3.959 3.960 -0.001 0.000 0.220 149 G C 0.070 174.982 174.900 0.019 0.000 0.892 149 G CA -0.193 44.837 45.100 -0.118 0.000 0.858 149 G HN 0.545 nan 8.290 nan 0.000 0.625 150 A N 0.703 123.536 122.820 0.021 0.000 2.613 150 A HA 0.547 4.866 4.320 -0.001 0.000 0.230 150 A C 1.165 178.807 177.584 0.098 0.000 1.051 150 A CA 1.160 53.225 52.037 0.047 0.000 0.754 150 A CB 0.053 19.070 19.000 0.029 0.000 0.979 150 A HN 1.941 nan 8.150 nan 0.000 0.510 151 A N 1.614 124.480 122.820 0.077 0.000 2.332 151 A HA 0.592 4.912 4.320 -0.001 0.000 0.258 151 A C -0.007 177.604 177.584 0.046 0.000 1.087 151 A CA -0.372 51.706 52.037 0.068 0.000 0.802 151 A CB 0.150 19.179 19.000 0.047 0.000 1.042 151 A HN 0.759 nan 8.150 nan 0.000 0.489 152 V N 1.473 121.400 119.914 0.022 0.000 2.581 152 V HA 0.395 4.515 4.120 -0.001 0.000 0.303 152 V C -0.484 175.622 176.094 0.019 0.000 1.041 152 V CA -0.803 61.505 62.300 0.015 0.000 0.907 152 V CB 1.860 33.677 31.823 -0.010 0.000 0.994 152 V HN 0.583 nan 8.190 nan 0.000 0.442 153 K N 5.103 125.516 120.400 0.023 0.000 2.318 153 K HA 0.553 4.872 4.320 -0.001 0.000 0.249 153 K C -1.360 175.252 176.600 0.019 0.000 0.942 153 K CA -1.049 55.263 56.287 0.041 0.000 0.808 153 K CB 2.914 35.449 32.500 0.058 0.000 1.189 153 K HN 0.247 nan 8.250 nan 0.000 0.428 154 L N 1.514 122.767 121.223 0.049 0.000 2.307 154 L HA 0.613 4.953 4.340 -0.001 0.000 0.282 154 L C -0.631 176.279 176.870 0.067 0.000 1.051 154 L CA 0.088 54.928 54.840 0.001 0.000 0.804 154 L CB 1.274 43.354 42.059 0.035 0.000 1.197 154 L HN 0.903 nan 8.230 nan 0.000 0.431 155 A N 2.896 125.676 122.820 -0.067 0.000 2.583 155 A HA 0.628 4.948 4.320 -0.001 0.000 0.289 155 A C -0.851 176.644 177.584 -0.147 0.000 1.151 155 A CA -0.199 51.830 52.037 -0.012 0.000 0.695 155 A CB 0.815 19.801 19.000 -0.023 0.000 1.290 155 A HN 0.748 nan 8.150 nan 0.000 0.419 156 D N -1.497 118.868 120.400 -0.059 0.000 4.044 156 D HA -0.153 4.487 4.640 -0.001 0.000 0.242 156 D C -0.753 175.369 176.300 -0.297 0.000 1.076 156 D CA 0.856 54.803 54.000 -0.088 0.000 1.171 156 D CB -1.423 39.328 40.800 -0.082 0.000 0.866 156 D HN 0.485 nan 8.370 nan 0.000 0.413 157 F N 1.079 120.928 119.950 -0.169 0.000 2.730 157 F HA 0.370 4.896 4.527 -0.001 0.000 0.295 157 F C 2.252 177.919 175.800 -0.222 0.000 1.143 157 F CA -0.100 57.717 58.000 -0.304 0.000 1.367 157 F CB 0.558 39.439 39.000 -0.197 0.000 0.970 157 F HN 0.407 nan 8.300 nan 0.000 0.514 158 G N 0.648 109.414 108.800 -0.056 0.000 2.469 158 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.220 158 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.220 158 G C 1.432 176.290 174.900 -0.069 0.000 1.136 158 G CA 0.860 45.930 45.100 -0.050 0.000 0.759 158 G HN 0.423 nan 8.290 nan 0.000 0.562 159 L N 0.486 121.633 121.223 -0.127 0.000 2.640 159 L HA 0.394 4.734 4.340 -0.001 0.000 0.230 159 L C 1.641 178.436 176.870 -0.125 0.000 1.123 159 L CA -0.376 54.395 54.840 -0.115 0.000 0.900 159 L CB -0.052 41.938 42.059 -0.115 0.000 1.146 159 L HN 0.217 nan 8.230 nan 0.000 0.484 160 A N 2.162 124.892 122.820 -0.150 0.000 2.520 160 A HA 0.362 4.682 4.320 -0.001 0.000 0.235 160 A C 0.052 177.622 177.584 -0.024 0.000 1.065 160 A CA 0.306 52.300 52.037 -0.073 0.000 0.764 160 A CB 0.043 19.095 19.000 0.086 0.000 1.002 160 A HN 0.371 nan 8.150 nan 0.000 0.502 161 I N -1.287 119.275 120.570 -0.014 0.000 2.913 161 I HA 0.589 4.758 4.170 -0.001 0.000 0.302 161 I C -0.621 175.483 176.117 -0.021 0.000 1.246 161 I CA -0.890 60.398 61.300 -0.020 0.000 1.010 161 I CB 2.346 40.324 38.000 -0.036 0.000 1.259 161 I HN 0.795 nan 8.210 nan 0.000 0.434 162 E N 6.281 126.471 120.200 -0.016 0.000 2.197 162 E HA 0.704 5.053 4.350 -0.001 0.000 0.281 162 E C -0.993 175.595 176.600 -0.020 0.000 0.995 162 E CA -0.791 55.600 56.400 -0.014 0.000 0.808 162 E CB 2.717 32.412 29.700 -0.008 0.000 1.093 162 E HN 0.802 nan 8.360 nan 0.000 0.394 163 V N -0.054 119.844 119.914 -0.027 0.000 3.147 163 V HA 0.443 4.563 4.120 -0.001 0.000 0.306 163 V C -1.233 174.860 176.094 -0.000 0.000 1.209 163 V CA -1.393 60.892 62.300 -0.025 0.000 1.023 163 V CB 2.264 34.009 31.823 -0.130 0.000 1.059 163 V HN 0.496 nan 8.190 nan 0.000 0.435 164 N N 1.912 120.629 118.700 0.028 0.000 2.418 164 N HA 0.173 4.913 4.740 -0.001 0.000 0.283 164 N C 0.194 175.717 175.510 0.022 0.000 1.267 164 N CA -0.222 52.842 53.050 0.024 0.000 0.975 164 N CB 0.054 38.560 38.487 0.033 0.000 1.167 164 N HN 0.752 nan 8.380 nan 0.000 0.581 165 D N -2.008 118.404 120.400 0.020 0.000 2.378 165 D HA -0.031 4.609 4.640 -0.001 0.000 0.227 165 D C -0.528 175.792 176.300 0.033 0.000 1.012 165 D CA 0.162 54.173 54.000 0.018 0.000 0.905 165 D CB -0.593 40.216 40.800 0.015 0.000 0.895 165 D HN 0.311 nan 8.370 nan 0.000 0.532 166 S N 0.683 116.411 115.700 0.048 0.000 2.452 166 S HA 0.168 4.638 4.470 -0.001 0.000 0.284 166 S C 0.097 174.755 174.600 0.096 0.000 1.171 166 S CA -0.811 57.423 58.200 0.057 0.000 1.064 166 S CB 1.325 64.552 63.200 0.045 0.000 0.967 166 S HN 0.115 nan 8.310 nan 0.000 0.484 167 E N 1.600 121.852 120.200 0.086 0.000 2.384 167 E HA 0.463 4.813 4.350 -0.001 0.000 0.266 167 E C 0.168 176.799 176.600 0.053 0.000 1.012 167 E CA -0.183 56.285 56.400 0.114 0.000 0.901 167 E CB 0.803 30.557 29.700 0.091 0.000 0.967 167 E HN 0.690 nan 8.360 nan 0.000 0.435 168 A N 3.512 126.332 122.820 -0.001 0.000 2.566 168 A HA 0.421 4.740 4.320 -0.001 0.000 0.291 168 A C -1.726 175.640 177.584 -0.363 0.000 1.278 168 A CA -0.771 51.093 52.037 -0.288 0.000 0.711 168 A CB 1.171 19.786 19.000 -0.643 0.000 1.332 168 A HN 0.773 nan 8.150 nan 0.000 0.478 169 W N 2.511 123.460 121.300 -0.585 0.000 2.227 169 W HA 0.314 4.973 4.660 -0.001 0.000 0.308 169 W C -1.087 175.164 176.519 -0.447 0.000 0.882 169 W CA -0.206 56.840 57.345 -0.498 0.000 1.707 169 W CB -0.019 29.287 29.460 -0.256 0.000 1.782 169 W HN 0.750 nan 8.180 nan 0.000 0.385 170 H N 3.723 122.310 119.070 -0.805 0.000 3.268 170 H HA 0.207 4.762 4.556 -0.001 0.000 0.213 170 H C 1.383 176.407 175.328 -0.506 0.000 1.858 170 H CA 0.816 56.581 56.048 -0.472 0.000 1.386 170 H CB -0.570 29.057 29.762 -0.225 0.000 1.734 170 H HN 0.558 nan 8.280 nan 0.000 0.612 171 G N 1.261 109.637 108.800 -0.707 0.000 2.796 171 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.226 171 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.226 171 G C -0.941 173.631 174.900 -0.546 0.000 1.381 171 G CA -0.416 44.423 45.100 -0.434 0.000 0.867 171 G HN 0.488 nan 8.290 nan 0.000 0.552 172 F N 0.929 120.739 119.950 -0.234 0.000 2.610 172 F HA 0.748 5.274 4.527 -0.001 0.000 0.355 172 F C 0.104 175.902 175.800 -0.004 0.000 1.140 172 F CA 0.591 58.539 58.000 -0.086 0.000 1.037 172 F CB 0.932 40.064 39.000 0.220 0.000 1.287 172 F HN 1.566 nan 8.300 nan 0.000 0.457 173 A N 3.704 126.222 122.820 -0.502 0.000 2.610 173 A HA 0.962 5.281 4.320 -0.001 0.000 0.291 173 A C -0.327 177.038 177.584 -0.365 0.000 1.086 173 A CA -0.322 51.479 52.037 -0.393 0.000 0.677 173 A CB 1.144 20.051 19.000 -0.154 0.000 1.278 173 A HN 1.974 nan 8.150 nan 0.000 0.414 174 G N -0.355 108.308 108.800 -0.229 0.000 2.353 174 G HA2 0.348 4.308 3.960 -0.001 0.000 0.424 174 G HA3 0.348 4.308 3.960 -0.001 0.000 0.424 174 G C -0.869 173.997 174.900 -0.057 0.000 1.320 174 G CA -0.433 44.587 45.100 -0.133 0.000 0.995 174 G HN 0.943 nan 8.290 nan 0.000 0.580 175 T N 2.817 117.396 114.554 0.042 0.000 2.780 175 T HA 0.445 4.794 4.350 -0.001 0.000 0.294 175 T C -2.474 172.321 174.700 0.158 0.000 0.949 175 T CA -1.146 61.030 62.100 0.127 0.000 1.074 175 T CB 1.153 70.154 68.868 0.222 0.000 0.910 175 T HN -0.058 nan 8.240 nan 0.000 0.501 176 P HA 0.109 nan 4.420 nan 0.000 0.269 176 P C 0.618 177.896 177.300 -0.037 0.000 1.252 176 P CA 0.230 63.327 63.100 -0.005 0.000 0.780 176 P CB 0.854 32.522 31.700 -0.053 0.000 0.829 177 G N 2.399 111.169 108.800 -0.051 0.000 2.797 177 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.195 177 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.195 177 G C 0.395 175.185 174.900 -0.184 0.000 1.026 177 G CA -0.328 44.691 45.100 -0.135 0.000 0.759 177 G HN 0.426 nan 8.290 nan 0.000 0.475 178 Y N 1.370 121.785 120.300 0.191 0.000 2.444 178 Y HA 0.580 5.130 4.550 -0.001 0.000 0.249 178 Y C 1.608 177.693 175.900 0.309 0.000 1.134 178 Y CA -0.560 57.689 58.100 0.247 0.000 1.261 178 Y CB 0.327 38.868 38.460 0.135 0.000 1.143 178 Y HN 0.144 nan 8.280 nan 0.000 0.523 179 L N 1.442 122.837 121.223 0.287 0.000 2.506 179 L HA 0.029 4.368 4.340 -0.001 0.000 0.281 179 L C 0.678 177.534 176.870 -0.023 0.000 1.228 179 L CA -0.069 54.844 54.840 0.122 0.000 0.850 179 L CB 0.461 42.573 42.059 0.088 0.000 1.110 179 L HN 0.168 nan 8.230 nan 0.000 0.496 180 S N 1.955 117.505 115.700 -0.251 0.000 2.610 180 S HA 0.291 4.761 4.470 -0.001 0.000 0.273 180 S C -1.959 172.303 174.600 -0.563 0.000 1.274 180 S CA -1.373 56.384 58.200 -0.739 0.000 1.023 180 S CB 1.306 64.240 63.200 -0.445 0.000 0.962 180 S HN 0.393 nan 8.310 nan 0.000 0.523 181 P HA -0.214 nan 4.420 nan 0.000 0.215 181 P C 1.727 178.928 177.300 -0.165 0.000 1.157 181 P CA 1.402 64.250 63.100 -0.421 0.000 0.874 181 P CB -0.063 31.350 31.700 -0.478 0.000 0.790 182 E N 0.305 120.429 120.200 -0.127 0.000 2.209 182 E HA -0.172 4.178 4.350 -0.001 0.000 0.196 182 E C 1.757 178.508 176.600 0.253 0.000 0.993 182 E CA 1.380 57.819 56.400 0.066 0.000 0.819 182 E CB -1.078 28.691 29.700 0.114 0.000 0.745 182 E HN 0.301 nan 8.360 nan 0.000 0.477 183 V N 0.817 120.861 119.914 0.217 0.000 2.649 183 V HA -0.130 3.990 4.120 -0.001 0.000 0.248 183 V C 2.426 178.832 176.094 0.519 0.000 1.054 183 V CA 0.645 63.217 62.300 0.453 0.000 1.073 183 V CB -0.042 31.844 31.823 0.105 0.000 0.699 183 V HN 0.015 nan 8.190 nan 0.000 0.463 184 L N 0.611 121.997 121.223 0.271 0.000 2.240 184 L HA -0.056 4.284 4.340 -0.001 0.000 0.211 184 L C 1.534 178.448 176.870 0.074 0.000 1.106 184 L CA 1.020 55.983 54.840 0.205 0.000 0.793 184 L CB -0.378 41.758 42.059 0.128 0.000 0.927 184 L HN 0.202 nan 8.230 nan 0.000 0.446 185 K N 0.377 120.818 120.400 0.067 0.000 2.476 185 K HA 0.037 4.357 4.320 -0.001 0.000 0.196 185 K C 0.089 176.653 176.600 -0.059 0.000 1.025 185 K CA -0.173 56.107 56.287 -0.011 0.000 1.138 185 K CB 0.234 32.727 32.500 -0.013 0.000 0.860 185 K HN 0.051 nan 8.250 nan 0.000 0.515 186 K N 0.603 120.991 120.400 -0.020 0.000 2.971 186 K HA -0.195 4.125 4.320 -0.001 0.000 0.265 186 K C -0.508 175.872 176.600 -0.366 0.000 1.052 186 K CA 1.037 57.041 56.287 -0.471 0.000 0.780 186 K CB -1.990 30.065 32.500 -0.742 0.000 1.214 186 K HN 0.336 nan 8.250 nan 0.000 0.478 187 D N 0.835 121.280 120.400 0.076 0.000 2.384 187 D HA 0.244 4.883 4.640 -0.001 0.000 0.244 187 D C -2.140 174.330 176.300 0.282 0.000 1.251 187 D CA -1.463 52.599 54.000 0.105 0.000 0.961 187 D CB 0.418 41.283 40.800 0.109 0.000 1.116 187 D HN -0.026 nan 8.370 nan 0.000 0.484 188 P HA 0.196 nan 4.420 nan 0.000 0.284 188 P C -0.987 176.414 177.300 0.168 0.000 1.253 188 P CA -0.154 63.018 63.100 0.120 0.000 0.800 188 P CB 0.335 32.064 31.700 0.049 0.000 0.961 189 Y N -0.406 120.028 120.300 0.223 0.000 2.634 189 Y HA 0.878 5.427 4.550 -0.001 0.000 0.340 189 Y C -0.115 175.863 175.900 0.129 0.000 1.058 189 Y CA -1.313 56.873 58.100 0.143 0.000 1.081 189 Y CB 0.552 39.074 38.460 0.103 0.000 1.295 189 Y HN 0.380 nan 8.280 nan 0.000 0.487 190 S N -0.543 115.383 115.700 0.378 0.000 3.629 190 S HA 0.336 4.806 4.470 -0.001 0.000 0.319 190 S C 0.687 175.308 174.600 0.034 0.000 1.149 190 S CA -0.393 57.908 58.200 0.169 0.000 1.099 190 S CB 0.649 63.896 63.200 0.078 0.000 1.433 190 S HN 0.712 nan 8.310 nan 0.000 0.736 191 K N 1.335 121.663 120.400 -0.121 0.000 2.059 191 K HA -0.092 4.228 4.320 -0.001 0.000 0.212 191 K C -1.340 175.124 176.600 -0.228 0.000 1.050 191 K CA 2.300 58.362 56.287 -0.375 0.000 0.927 191 K CB -1.102 31.005 32.500 -0.655 0.000 0.714 191 K HN 0.346 nan 8.250 nan 0.000 0.447 192 P HA -0.150 nan 4.420 nan 0.000 0.229 192 P C 0.977 178.336 177.300 0.098 0.000 1.150 192 P CA 0.869 63.992 63.100 0.037 0.000 0.765 192 P CB -0.220 31.526 31.700 0.075 0.000 0.783 193 V N -2.647 117.285 119.914 0.031 0.000 2.568 193 V HA -0.239 3.881 4.120 -0.001 0.000 0.253 193 V C 1.236 177.400 176.094 0.117 0.000 1.072 193 V CA 1.826 64.130 62.300 0.007 0.000 1.084 193 V CB -0.357 31.329 31.823 -0.228 0.000 0.676 193 V HN -0.097 nan 8.190 nan 0.000 0.469 194 D N 1.404 121.886 120.400 0.136 0.000 2.162 194 D HA -0.025 4.615 4.640 -0.001 0.000 0.205 194 D C 2.319 178.722 176.300 0.173 0.000 0.964 194 D CA 0.946 55.047 54.000 0.168 0.000 0.847 194 D CB 0.040 41.001 40.800 0.269 0.000 0.988 194 D HN 0.292 nan 8.370 nan 0.000 0.480 195 I N 0.710 121.401 120.570 0.201 0.000 2.423 195 I HA -0.224 3.946 4.170 -0.001 0.000 0.254 195 I C 2.281 178.498 176.117 0.166 0.000 1.151 195 I CA 0.645 62.041 61.300 0.161 0.000 1.421 195 I CB -1.183 36.912 38.000 0.159 0.000 1.079 195 I HN 0.289 nan 8.210 nan 0.000 0.431 196 W N 2.380 123.721 121.300 0.068 0.000 2.355 196 W HA -0.203 4.456 4.660 -0.001 0.000 0.309 196 W C 2.559 179.135 176.519 0.095 0.000 1.206 196 W CA 2.163 59.559 57.345 0.086 0.000 1.284 196 W CB -0.191 29.324 29.460 0.091 0.000 1.145 196 W HN 0.169 nan 8.180 nan 0.000 0.502 197 A N 0.544 123.530 122.820 0.277 0.000 1.917 197 A HA -0.274 4.046 4.320 -0.001 0.000 0.219 197 A C 2.159 179.769 177.584 0.043 0.000 1.182 197 A CA 2.164 54.313 52.037 0.187 0.000 0.633 197 A CB -1.523 17.545 19.000 0.113 0.000 0.819 197 A HN 0.391 nan 8.150 nan 0.000 0.448 198 C N -1.141 118.163 119.300 0.006 0.000 2.359 198 C HA -0.104 4.355 4.460 -0.001 0.000 0.277 198 C C 3.057 178.008 174.990 -0.065 0.000 1.192 198 C CA 0.967 59.969 59.018 -0.026 0.000 1.759 198 C CB -1.764 25.973 27.740 -0.006 0.000 2.038 198 C HN 0.721 nan 8.230 nan 0.000 0.448 199 G N 0.267 108.981 108.800 -0.144 0.000 2.545 199 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.222 199 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.222 199 G C 1.298 176.046 174.900 -0.253 0.000 1.126 199 G CA 1.415 46.368 45.100 -0.245 0.000 0.754 199 G HN 0.645 nan 8.290 nan 0.000 0.583 200 V N 0.367 120.128 119.914 -0.255 0.000 2.261 200 V HA -0.198 3.922 4.120 -0.001 0.000 0.246 200 V C 2.651 178.767 176.094 0.038 0.000 1.047 200 V CA 1.182 63.383 62.300 -0.166 0.000 1.015 200 V CB -0.166 31.679 31.823 0.037 0.000 0.642 200 V HN 0.183 nan 8.190 nan 0.000 0.446 201 I N 0.182 120.799 120.570 0.079 0.000 2.090 201 I HA -0.298 3.872 4.170 -0.001 0.000 0.236 201 I C 2.457 178.577 176.117 0.006 0.000 1.064 201 I CA 1.301 62.635 61.300 0.058 0.000 1.324 201 I CB -0.392 37.605 38.000 -0.005 0.000 1.044 201 I HN 0.219 nan 8.210 nan 0.000 0.399 202 L N 0.249 121.471 121.223 -0.002 0.000 2.137 202 L HA -0.306 4.033 4.340 -0.001 0.000 0.213 202 L C 2.416 179.301 176.870 0.025 0.000 1.085 202 L CA 1.959 56.806 54.840 0.012 0.000 0.760 202 L CB -0.999 41.073 42.059 0.020 0.000 0.893 202 L HN 0.282 nan 8.230 nan 0.000 0.434 203 Y N -0.380 119.871 120.300 -0.081 0.000 2.163 203 Y HA -0.218 4.332 4.550 -0.001 0.000 0.288 203 Y C 2.309 178.199 175.900 -0.017 0.000 1.136 203 Y CA 2.134 60.227 58.100 -0.011 0.000 1.147 203 Y CB -0.142 38.230 38.460 -0.146 0.000 0.987 203 Y HN 0.228 nan 8.280 nan 0.000 0.509 204 I N -0.139 120.456 120.570 0.041 0.000 2.142 204 I HA -0.366 3.804 4.170 -0.001 0.000 0.240 204 I C 2.325 178.305 176.117 -0.228 0.000 1.078 204 I CA 1.418 62.665 61.300 -0.087 0.000 1.343 204 I CB -0.610 37.384 38.000 -0.011 0.000 1.046 204 I HN 0.244 nan 8.210 nan 0.000 0.405 205 L N 0.179 121.272 121.223 -0.217 0.000 2.034 205 L HA -0.296 4.043 4.340 -0.001 0.000 0.217 205 L C 2.520 179.280 176.870 -0.184 0.000 1.077 205 L CA 1.667 56.334 54.840 -0.289 0.000 0.769 205 L CB -0.807 41.098 42.059 -0.257 0.000 0.890 205 L HN 0.319 nan 8.230 nan 0.000 0.435 206 L N -0.753 120.319 121.223 -0.252 0.000 2.291 206 L HA -0.128 4.211 4.340 -0.001 0.000 0.214 206 L C 1.858 178.356 176.870 -0.620 0.000 1.120 206 L CA 0.952 55.574 54.840 -0.363 0.000 0.799 206 L CB -0.054 41.684 42.059 -0.535 0.000 0.925 206 L HN 0.426 nan 8.230 nan 0.000 0.446 207 V N -6.123 113.352 119.914 -0.730 0.000 3.426 207 V HA 0.443 4.562 4.120 -0.001 0.000 0.271 207 V C 1.241 176.888 176.094 -0.744 0.000 1.530 207 V CA 0.424 62.127 62.300 -0.996 0.000 1.021 207 V CB 0.730 31.673 31.823 -1.468 0.000 0.824 207 V HN 0.082 nan 8.190 nan 0.000 0.432 208 G N 1.880 110.405 108.800 -0.459 0.000 2.179 208 G HA2 -0.313 3.646 3.960 -0.001 0.000 0.260 208 G HA3 -0.313 3.646 3.960 -0.001 0.000 0.260 208 G C -0.016 174.782 174.900 -0.169 0.000 0.977 208 G CA 0.815 45.768 45.100 -0.244 0.000 0.641 208 G HN 0.643 nan 8.290 nan 0.000 0.533 209 Y N -1.175 119.074 120.300 -0.086 0.000 2.587 209 Y HA 0.884 5.434 4.550 -0.001 0.000 0.337 209 Y C -2.756 173.187 175.900 0.071 0.000 1.065 209 Y CA -4.038 54.033 58.100 -0.047 0.000 1.126 209 Y CB 0.316 38.750 38.460 -0.043 0.000 1.279 209 Y HN 0.039 nan 8.280 nan 0.000 0.489 210 P HA 0.332 nan 4.420 nan 0.000 0.278 210 P C -2.303 175.174 177.300 0.294 0.000 1.258 210 P CA -1.620 61.629 63.100 0.247 0.000 0.811 210 P CB 1.158 32.902 31.700 0.073 0.000 1.063 211 P HA 0.037 nan 4.420 nan 0.000 0.215 211 P C -0.312 176.743 177.300 -0.408 0.000 1.160 211 P CA 1.105 63.682 63.100 -0.871 0.000 0.869 211 P CB 0.097 30.695 31.700 -1.837 0.000 0.782 212 F N -1.212 118.728 119.950 -0.016 0.000 2.427 212 F HA 0.526 5.052 4.527 -0.001 0.000 0.346 212 F C -0.171 175.731 175.800 0.171 0.000 1.120 212 F CA -0.978 57.063 58.000 0.070 0.000 1.033 212 F CB 1.128 40.166 39.000 0.063 0.000 1.126 212 F HN -0.053 nan 8.300 nan 0.000 0.462 213 W N 4.477 125.851 121.300 0.123 0.000 3.953 213 W HA 0.404 5.064 4.660 -0.001 0.000 0.286 213 W C -2.355 174.178 176.519 0.023 0.000 1.256 213 W CA -0.643 56.726 57.345 0.039 0.000 1.244 213 W CB 1.461 30.933 29.460 0.020 0.000 1.262 213 W HN 0.558 nan 8.180 nan 0.000 0.522 214 D N 2.285 122.158 120.400 -0.878 0.000 2.583 214 D HA 0.278 4.918 4.640 -0.001 0.000 0.248 214 D C 0.863 176.401 176.300 -1.269 0.000 1.209 214 D CA -0.294 53.057 54.000 -1.082 0.000 0.848 214 D CB 1.927 42.466 40.800 -0.435 0.000 1.431 214 D HN 0.362 nan 8.370 nan 0.000 0.436 215 E N 0.202 119.841 120.200 -0.936 0.000 2.085 215 E HA -0.115 4.234 4.350 -0.001 0.000 0.194 215 E C -0.042 176.390 176.600 -0.280 0.000 0.994 215 E CA 1.044 57.151 56.400 -0.489 0.000 0.801 215 E CB -0.069 29.491 29.700 -0.234 0.000 0.743 215 E HN 0.420 nan 8.360 nan 0.000 0.453 216 D N 0.356 120.619 120.400 -0.227 0.000 2.313 216 D HA 0.018 4.658 4.640 -0.001 0.000 0.239 216 D C 0.892 177.136 176.300 -0.093 0.000 1.142 216 D CA -0.004 53.939 54.000 -0.094 0.000 0.847 216 D CB 1.236 42.017 40.800 -0.033 0.000 1.082 216 D HN -0.146 nan 8.370 nan 0.000 0.480 217 Q N 2.387 122.163 119.800 -0.039 0.000 2.133 217 Q HA -0.284 4.055 4.340 -0.001 0.000 0.208 217 Q C 0.874 176.825 176.000 -0.083 0.000 0.991 217 Q CA 1.883 57.613 55.803 -0.122 0.000 0.867 217 Q CB 0.036 28.770 28.738 -0.006 0.000 0.911 217 Q HN 0.672 nan 8.270 nan 0.000 0.417 218 H N -0.925 118.226 119.070 0.135 0.000 2.372 218 H HA 0.060 4.616 4.556 -0.001 0.000 0.301 218 H C 1.962 177.339 175.328 0.082 0.000 1.065 218 H CA 1.084 57.260 56.048 0.213 0.000 1.364 218 H CB 0.135 29.964 29.762 0.111 0.000 1.406 218 H HN 0.112 nan 8.280 nan 0.000 0.521 219 R N 0.325 120.888 120.500 0.106 0.000 2.133 219 R HA -0.156 4.184 4.340 -0.001 0.000 0.247 219 R C 2.118 178.394 176.300 -0.040 0.000 1.151 219 R CA 1.028 57.133 56.100 0.008 0.000 0.971 219 R CB -0.826 29.442 30.300 -0.053 0.000 0.866 219 R HN 0.290 nan 8.270 nan 0.000 0.447 220 L N -0.099 121.055 121.223 -0.114 0.000 1.961 220 L HA -0.138 4.202 4.340 -0.001 0.000 0.209 220 L C 2.006 178.789 176.870 -0.145 0.000 1.075 220 L CA 1.653 56.376 54.840 -0.195 0.000 0.749 220 L CB -1.082 40.759 42.059 -0.364 0.000 0.890 220 L HN 0.019 nan 8.230 nan 0.000 0.433 221 Y N 0.324 120.576 120.300 -0.081 0.000 2.219 221 Y HA -0.307 4.242 4.550 -0.001 0.000 0.283 221 Y C 2.527 178.371 175.900 -0.093 0.000 1.191 221 Y CA 1.539 59.591 58.100 -0.080 0.000 1.199 221 Y CB -1.373 37.044 38.460 -0.070 0.000 0.972 221 Y HN 0.389 nan 8.280 nan 0.000 0.527 222 A N -0.170 122.703 122.820 0.088 0.000 1.858 222 A HA -0.299 4.021 4.320 -0.001 0.000 0.216 222 A C 2.249 179.803 177.584 -0.049 0.000 1.190 222 A CA 1.911 53.960 52.037 0.020 0.000 0.617 222 A CB -0.914 18.101 19.000 0.026 0.000 0.827 222 A HN 0.530 nan 8.150 nan 0.000 0.443 223 Q N -0.391 119.367 119.800 -0.070 0.000 2.061 223 Q HA -0.176 4.163 4.340 -0.001 0.000 0.204 223 Q C 2.049 177.876 176.000 -0.289 0.000 0.984 223 Q CA 1.796 57.536 55.803 -0.106 0.000 0.846 223 Q CB -0.269 28.448 28.738 -0.035 0.000 0.902 223 Q HN 0.730 nan 8.270 nan 0.000 0.421 224 I N 0.622 120.951 120.570 -0.402 0.000 2.058 224 I HA -0.345 3.825 4.170 -0.001 0.000 0.235 224 I C 2.496 178.387 176.117 -0.378 0.000 1.053 224 I CA 1.513 62.424 61.300 -0.648 0.000 1.313 224 I CB -0.412 37.374 38.000 -0.356 0.000 1.039 224 I HN 0.199 nan 8.210 nan 0.000 0.396 225 K N 0.605 120.879 120.400 -0.210 0.000 2.144 225 K HA -0.264 4.056 4.320 -0.001 0.000 0.209 225 K C 2.103 178.628 176.600 -0.125 0.000 1.047 225 K CA 1.830 58.027 56.287 -0.150 0.000 0.927 225 K CB -0.290 32.166 32.500 -0.074 0.000 0.716 225 K HN 0.417 nan 8.250 nan 0.000 0.454 226 A N -0.051 122.698 122.820 -0.117 0.000 1.969 226 A HA 0.033 4.352 4.320 -0.001 0.000 0.218 226 A C 1.495 179.040 177.584 -0.064 0.000 1.169 226 A CA 1.433 53.422 52.037 -0.081 0.000 0.635 226 A CB -0.374 18.583 19.000 -0.072 0.000 0.810 226 A HN 0.475 nan 8.150 nan 0.000 0.445 227 G N -2.138 106.621 108.800 -0.069 0.000 2.142 227 G HA2 0.133 4.092 3.960 -0.001 0.000 0.225 227 G HA3 0.133 4.092 3.960 -0.001 0.000 0.225 227 G C 0.262 175.175 174.900 0.022 0.000 1.015 227 G CA 0.232 45.373 45.100 0.069 0.000 0.716 227 G HN 1.580 nan 8.290 nan 0.000 0.508 228 A N 0.442 123.264 122.820 0.004 0.000 2.807 228 A HA 0.714 5.033 4.320 -0.001 0.000 0.307 228 A C -0.003 177.725 177.584 0.240 0.000 1.532 228 A CA 0.219 52.270 52.037 0.024 0.000 1.215 228 A CB -0.490 18.511 19.000 0.002 0.000 1.127 228 A HN 1.747 nan 8.150 nan 0.000 0.543 229 Y N 0.053 120.421 120.300 0.113 0.000 2.609 229 Y HA 0.816 5.366 4.550 -0.001 0.000 0.342 229 Y C -0.731 175.020 175.900 -0.248 0.000 1.058 229 Y CA -1.392 56.673 58.100 -0.058 0.000 1.055 229 Y CB 1.567 39.872 38.460 -0.259 0.000 1.292 229 Y HN 0.449 nan 8.280 nan 0.000 0.476 230 D N -0.323 120.055 120.400 -0.037 0.000 2.664 230 D HA 0.256 4.896 4.640 -0.001 0.000 0.292 230 D C -1.820 174.360 176.300 -0.199 0.000 1.214 230 D CA -0.897 52.957 54.000 -0.242 0.000 0.932 230 D CB 1.223 41.936 40.800 -0.144 0.000 1.420 230 D HN 0.799 nan 8.370 nan 0.000 0.471 231 Y N -0.403 119.766 120.300 -0.218 0.000 2.915 231 Y HA 0.351 4.901 4.550 -0.001 0.000 0.350 231 Y C -2.084 173.777 175.900 -0.065 0.000 1.061 231 Y CA -2.173 55.611 58.100 -0.527 0.000 1.179 231 Y CB 1.302 39.475 38.460 -0.478 0.000 1.180 231 Y HN -0.077 nan 8.280 nan 0.000 0.605 232 P HA -0.028 nan 4.420 nan 0.000 0.264 232 P C -0.195 177.313 177.300 0.347 0.000 1.183 232 P CA 0.524 63.795 63.100 0.284 0.000 0.763 232 P CB 0.857 32.726 31.700 0.280 0.000 0.807 233 S N 4.209 120.035 115.700 0.210 0.000 2.610 233 S HA 0.319 4.788 4.470 -0.001 0.000 0.273 233 S C -1.438 173.235 174.600 0.121 0.000 1.274 233 S CA -0.733 57.566 58.200 0.164 0.000 1.023 233 S CB 0.387 63.654 63.200 0.112 0.000 0.962 233 S HN 0.427 nan 8.310 nan 0.000 0.523 234 P HA 0.078 nan 4.420 nan 0.000 0.257 234 P C 1.242 178.558 177.300 0.026 0.000 1.241 234 P CA 0.018 63.152 63.100 0.057 0.000 0.816 234 P CB 0.145 31.858 31.700 0.022 0.000 1.150 235 E N 0.060 120.259 120.200 -0.001 0.000 2.065 235 E HA -0.235 4.115 4.350 -0.001 0.000 0.201 235 E C 1.241 177.694 176.600 -0.243 0.000 1.016 235 E CA 1.504 57.791 56.400 -0.189 0.000 0.818 235 E CB -1.397 28.131 29.700 -0.287 0.000 0.749 235 E HN 0.339 nan 8.360 nan 0.000 0.453 236 W N 1.927 123.183 121.300 -0.073 0.000 2.800 236 W HA 0.009 4.668 4.660 -0.001 0.000 0.249 236 W C 1.641 178.117 176.519 -0.070 0.000 1.294 236 W CA 0.597 57.878 57.345 -0.108 0.000 1.402 236 W CB 0.098 29.529 29.460 -0.048 0.000 1.126 236 W HN 0.040 nan 8.180 nan 0.000 0.652 237 D N -0.452 120.038 120.400 0.149 0.000 2.271 237 D HA -0.169 4.470 4.640 -0.001 0.000 0.207 237 D C 1.471 177.798 176.300 0.046 0.000 0.983 237 D CA 1.612 55.670 54.000 0.096 0.000 0.878 237 D CB -0.552 40.288 40.800 0.066 0.000 0.920 237 D HN 0.448 nan 8.370 nan 0.000 0.479 238 T N -2.143 112.408 114.554 -0.004 0.000 3.339 238 T HA 0.268 4.617 4.350 -0.001 0.000 0.292 238 T C -0.089 174.584 174.700 -0.045 0.000 1.012 238 T CA -0.368 61.719 62.100 -0.022 0.000 0.937 238 T CB 0.657 69.504 68.868 -0.037 0.000 1.164 238 T HN -0.211 nan 8.240 nan 0.000 0.509 239 V N 4.072 123.959 119.914 -0.046 0.000 2.394 239 V HA 0.205 4.324 4.120 -0.001 0.000 0.282 239 V C 0.312 176.409 176.094 0.005 0.000 1.031 239 V CA -1.027 61.238 62.300 -0.058 0.000 0.881 239 V CB 1.772 33.508 31.823 -0.145 0.000 0.982 239 V HN 0.348 nan 8.190 nan 0.000 0.451 240 T N 4.302 118.884 114.554 0.047 0.000 2.905 240 T HA 0.022 4.371 4.350 -0.001 0.000 0.299 240 T C -1.859 172.832 174.700 -0.014 0.000 1.024 240 T CA -1.409 60.727 62.100 0.059 0.000 1.151 240 T CB 0.863 69.827 68.868 0.160 0.000 0.987 240 T HN 0.164 nan 8.240 nan 0.000 0.535 241 P HA -0.180 nan 4.420 nan 0.000 0.216 241 P C 0.921 178.179 177.300 -0.069 0.000 1.154 241 P CA 1.289 64.383 63.100 -0.011 0.000 0.865 241 P CB 0.142 31.858 31.700 0.025 0.000 0.789 242 E N -0.700 119.465 120.200 -0.058 0.000 2.219 242 E HA -0.183 4.166 4.350 -0.001 0.000 0.198 242 E C 1.990 178.356 176.600 -0.391 0.000 0.998 242 E CA 1.635 57.977 56.400 -0.098 0.000 0.818 242 E CB -0.879 28.857 29.700 0.061 0.000 0.741 242 E HN 0.262 nan 8.360 nan 0.000 0.477 243 A N 0.576 123.016 122.820 -0.634 0.000 1.911 243 A HA -0.066 4.253 4.320 -0.001 0.000 0.212 243 A C 1.822 179.057 177.584 -0.582 0.000 1.189 243 A CA 0.976 52.306 52.037 -1.178 0.000 0.639 243 A CB -0.069 18.282 19.000 -1.081 0.000 0.839 243 A HN 0.053 nan 8.150 nan 0.000 0.449 244 K N 0.156 120.375 120.400 -0.302 0.000 1.991 244 K HA -0.151 4.169 4.320 -0.001 0.000 0.212 244 K C 2.420 179.000 176.600 -0.034 0.000 1.049 244 K CA 1.633 57.827 56.287 -0.154 0.000 0.932 244 K CB -0.366 32.077 32.500 -0.096 0.000 0.717 244 K HN 0.466 nan 8.250 nan 0.000 0.441 245 S N 1.435 117.112 115.700 -0.039 0.000 2.389 245 S HA -0.221 4.248 4.470 -0.001 0.000 0.231 245 S C 2.007 176.585 174.600 -0.038 0.000 1.052 245 S CA 1.597 59.791 58.200 -0.010 0.000 1.053 245 S CB -0.311 62.881 63.200 -0.014 0.000 0.886 245 S HN 0.312 nan 8.310 nan 0.000 0.456 246 L N 0.909 122.055 121.223 -0.127 0.000 2.141 246 L HA 0.148 4.487 4.340 -0.001 0.000 0.209 246 L C 2.178 178.998 176.870 -0.083 0.000 1.094 246 L CA 1.556 56.333 54.840 -0.106 0.000 0.763 246 L CB -0.411 41.541 42.059 -0.178 0.000 0.908 246 L HN 0.454 nan 8.230 nan 0.000 0.437 247 I N -0.520 119.988 120.570 -0.104 0.000 2.163 247 I HA -0.258 3.912 4.170 -0.001 0.000 0.240 247 I C 2.003 178.095 176.117 -0.041 0.000 1.081 247 I CA 1.302 62.553 61.300 -0.081 0.000 1.353 247 I CB -0.691 37.289 38.000 -0.033 0.000 1.054 247 I HN 0.242 nan 8.210 nan 0.000 0.407 248 D N 0.840 121.282 120.400 0.070 0.000 2.191 248 D HA -0.212 4.427 4.640 -0.001 0.000 0.195 248 D C 2.230 178.584 176.300 0.090 0.000 1.003 248 D CA 2.021 56.105 54.000 0.140 0.000 0.867 248 D CB -0.240 40.642 40.800 0.138 0.000 0.926 248 D HN 0.388 nan 8.370 nan 0.000 0.450 249 S N -1.150 114.578 115.700 0.048 0.000 2.528 249 S HA 0.060 4.529 4.470 -0.001 0.000 0.219 249 S C 1.820 176.453 174.600 0.056 0.000 0.985 249 S CA 0.043 58.277 58.200 0.058 0.000 0.914 249 S CB 0.031 63.260 63.200 0.048 0.000 0.776 249 S HN 0.152 nan 8.310 nan 0.000 0.526 250 M N 0.501 120.102 119.600 0.002 0.000 2.466 250 M HA 0.342 4.822 4.480 -0.001 0.000 0.265 250 M C 0.901 177.146 176.300 -0.093 0.000 1.122 250 M CA 0.710 55.997 55.300 -0.020 0.000 1.157 250 M CB -0.037 32.513 32.600 -0.083 0.000 1.352 250 M HN 0.246 nan 8.290 nan 0.000 0.464 251 L N 0.557 121.656 121.223 -0.207 0.000 2.737 251 L HA 0.209 4.549 4.340 -0.001 0.000 0.236 251 L C 0.072 177.075 176.870 0.222 0.000 1.219 251 L CA 0.066 54.675 54.840 -0.384 0.000 1.021 251 L CB -0.800 40.972 42.059 -0.479 0.000 1.291 251 L HN 0.258 nan 8.230 nan 0.000 0.470 252 T N 0.538 115.257 114.554 0.274 0.000 2.799 252 T HA 0.062 4.412 4.350 -0.001 0.000 0.296 252 T C 1.280 176.258 174.700 0.463 0.000 0.947 252 T CA -0.139 62.143 62.100 0.303 0.000 1.141 252 T CB 1.163 70.149 68.868 0.197 0.000 0.891 252 T HN 0.150 nan 8.240 nan 0.000 0.533 253 V N 4.311 124.445 119.914 0.367 0.000 2.548 253 V HA -0.124 3.996 4.120 -0.001 0.000 0.249 253 V C 0.978 177.136 176.094 0.108 0.000 1.055 253 V CA 0.668 63.115 62.300 0.244 0.000 1.065 253 V CB -0.048 31.856 31.823 0.134 0.000 0.681 253 V HN 0.574 nan 8.190 nan 0.000 0.462 254 N N 1.673 120.441 118.700 0.113 0.000 2.415 254 N HA 0.072 4.811 4.740 -0.001 0.000 0.250 254 N C -1.820 173.748 175.510 0.097 0.000 1.127 254 N CA -1.652 51.445 53.050 0.079 0.000 0.945 254 N CB 1.289 39.815 38.487 0.064 0.000 1.196 254 N HN -0.119 nan 8.380 nan 0.000 0.499 255 P HA -0.230 nan 4.420 nan 0.000 0.216 255 P C 1.045 178.397 177.300 0.087 0.000 1.157 255 P CA 1.446 64.605 63.100 0.097 0.000 0.880 255 P CB 0.274 32.026 31.700 0.086 0.000 0.791 256 K N -0.276 120.166 120.400 0.070 0.000 2.218 256 K HA -0.149 4.171 4.320 -0.001 0.000 0.205 256 K C 1.385 178.022 176.600 0.062 0.000 1.046 256 K CA 1.340 57.663 56.287 0.059 0.000 0.933 256 K CB -0.266 32.262 32.500 0.048 0.000 0.728 256 K HN 0.321 nan 8.250 nan 0.000 0.454 257 K N 0.289 120.732 120.400 0.072 0.000 2.387 257 K HA 0.069 4.389 4.320 -0.001 0.000 0.203 257 K C 0.419 177.072 176.600 0.088 0.000 1.030 257 K CA -0.213 56.117 56.287 0.072 0.000 1.099 257 K CB 0.960 33.498 32.500 0.064 0.000 0.863 257 K HN -0.007 nan 8.250 nan 0.000 0.529 258 R N 2.421 122.986 120.500 0.108 0.000 2.267 258 R HA 0.182 4.521 4.340 -0.001 0.000 0.319 258 R C 0.041 176.406 176.300 0.107 0.000 1.067 258 R CA -0.219 55.960 56.100 0.131 0.000 0.936 258 R CB 0.268 30.680 30.300 0.188 0.000 1.006 258 R HN 0.115 nan 8.270 nan 0.000 0.452 259 I N 5.118 125.745 120.570 0.095 0.000 3.087 259 I HA -0.179 3.991 4.170 -0.001 0.000 0.318 259 I C 0.716 176.887 176.117 0.090 0.000 1.209 259 I CA 1.154 62.504 61.300 0.083 0.000 1.460 259 I CB 0.607 38.651 38.000 0.073 0.000 1.306 259 I HN 0.820 nan 8.210 nan 0.000 0.560 260 T N 4.150 118.754 114.554 0.084 0.000 2.862 260 T HA 0.457 4.807 4.350 -0.001 0.000 0.276 260 T C 0.929 175.693 174.700 0.107 0.000 0.974 260 T CA -0.474 61.683 62.100 0.095 0.000 0.966 260 T CB 1.226 70.142 68.868 0.081 0.000 1.072 260 T HN 0.574 nan 8.240 nan 0.000 0.538 261 A N 2.131 125.035 122.820 0.140 0.000 1.845 261 A HA -0.141 4.179 4.320 -0.001 0.000 0.215 261 A C 1.630 179.268 177.584 0.090 0.000 1.195 261 A CA 1.913 54.021 52.037 0.119 0.000 0.616 261 A CB -1.229 17.852 19.000 0.135 0.000 0.832 261 A HN 0.930 nan 8.150 nan 0.000 0.443 262 D N -0.410 120.043 120.400 0.090 0.000 2.354 262 D HA -0.113 4.527 4.640 -0.001 0.000 0.216 262 D C 1.961 178.302 176.300 0.070 0.000 0.970 262 D CA 1.239 55.284 54.000 0.074 0.000 0.905 262 D CB -0.123 40.720 40.800 0.071 0.000 0.903 262 D HN 0.671 nan 8.370 nan 0.000 0.508 263 Q N -0.202 119.642 119.800 0.073 0.000 2.259 263 Q HA 0.198 4.537 4.340 -0.001 0.000 0.201 263 Q C 2.233 178.277 176.000 0.073 0.000 0.938 263 Q CA 0.707 56.551 55.803 0.068 0.000 0.872 263 Q CB 0.071 28.849 28.738 0.066 0.000 0.971 263 Q HN 0.284 nan 8.270 nan 0.000 0.494 264 A N 1.120 123.986 122.820 0.078 0.000 1.972 264 A HA -0.121 4.198 4.320 -0.001 0.000 0.219 264 A C 1.945 179.584 177.584 0.092 0.000 1.169 264 A CA 0.970 53.057 52.037 0.084 0.000 0.635 264 A CB -0.571 18.478 19.000 0.082 0.000 0.810 264 A HN 0.281 nan 8.150 nan 0.000 0.446 265 L N -1.185 120.086 121.223 0.080 0.000 2.465 265 L HA -0.054 4.285 4.340 -0.001 0.000 0.224 265 L C 1.557 178.472 176.870 0.075 0.000 1.145 265 L CA 0.894 55.780 54.840 0.075 0.000 0.834 265 L CB -0.153 41.945 42.059 0.065 0.000 0.944 265 L HN 0.320 nan 8.230 nan 0.000 0.451 266 K N -0.031 120.415 120.400 0.076 0.000 2.399 266 K HA 0.298 4.617 4.320 -0.001 0.000 0.204 266 K C 0.171 176.819 176.600 0.079 0.000 1.023 266 K CA -0.148 56.181 56.287 0.070 0.000 1.127 266 K CB 0.784 33.321 32.500 0.061 0.000 0.856 266 K HN 0.240 nan 8.250 nan 0.000 0.514 267 V N 2.623 122.597 119.914 0.100 0.000 2.649 267 V HA 0.029 4.148 4.120 -0.001 0.000 0.292 267 V C -1.676 174.500 176.094 0.138 0.000 1.055 267 V CA -2.030 60.342 62.300 0.120 0.000 1.023 267 V CB 1.202 33.112 31.823 0.145 0.000 0.992 267 V HN -0.214 nan 8.190 nan 0.000 0.480 268 P HA -0.262 nan 4.420 nan 0.000 0.216 268 P C 1.078 178.483 177.300 0.176 0.000 1.167 268 P CA 1.664 64.842 63.100 0.131 0.000 0.933 268 P CB -0.042 31.739 31.700 0.135 0.000 0.793 269 W N -0.580 120.736 121.300 0.027 0.000 2.662 269 W HA -0.074 4.585 4.660 -0.001 0.000 0.249 269 W C 1.165 177.701 176.519 0.028 0.000 1.251 269 W CA 0.896 58.256 57.345 0.025 0.000 1.277 269 W CB -0.126 29.349 29.460 0.025 0.000 1.140 269 W HN -0.088 nan 8.180 nan 0.000 0.645 270 I N -2.293 118.382 120.570 0.175 0.000 4.433 270 I HA 0.008 4.178 4.170 -0.001 0.000 0.322 270 I C 1.162 177.293 176.117 0.024 0.000 1.284 270 I CA 0.294 61.635 61.300 0.068 0.000 1.269 270 I CB -0.823 37.263 38.000 0.144 0.000 1.219 270 I HN -0.184 nan 8.210 nan 0.000 0.436 271 C N 2.414 121.744 119.300 0.049 0.000 2.454 271 C HA 0.202 4.662 4.460 -0.001 0.000 0.321 271 C C 0.799 175.795 174.990 0.011 0.000 1.299 271 C CA 0.148 59.187 59.018 0.034 0.000 1.683 271 C CB -2.035 25.735 27.740 0.050 0.000 1.772 271 C HN 0.308 nan 8.230 nan 0.000 0.596 272 N N 1.215 119.902 118.700 -0.021 0.000 2.904 272 N HA 0.252 4.992 4.740 -0.001 0.000 0.257 272 N C 0.168 175.642 175.510 -0.060 0.000 1.363 272 N CA 0.071 53.099 53.050 -0.036 0.000 0.856 272 N CB 0.394 38.857 38.487 -0.040 0.000 1.166 272 N HN 0.448 nan 8.380 nan 0.000 0.499 273 R N 0.211 120.688 120.500 -0.038 0.000 3.171 273 R HA 0.693 5.033 4.340 -0.001 0.000 0.241 273 R C 0.266 176.545 176.300 -0.036 0.000 1.421 273 R CA 0.104 56.178 56.100 -0.043 0.000 1.444 273 R CB -0.747 29.536 30.300 -0.028 0.000 1.247 273 R HN 0.624 nan 8.270 nan 0.000 0.636 274 E N 0.000 120.176 120.200 -0.041 0.000 2.725 274 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 274 E CA 0.000 56.382 56.400 -0.030 0.000 0.976 274 E CB 0.000 29.689 29.700 -0.018 0.000 0.812 274 E HN 0.000 nan 8.360 nan 0.000 0.440