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 2c8c_1_B DATA FIRST_RESID 43 DATA SEQUENCE SNTYQEFTNI DQAKAWGNAQ YKKYGLSKSE KEAIVSYTKS ASEINGKLRQ DATA SEQUENCE NKGVINGFPS NLIKQVELLD KSFNKMKTPE NIMLFRGDDP AYLGTEFQNT DATA SEQUENCE LLNSNGTINK TAFEKAKAKF LNKDRLEYGY ISTSLMNVSQ FAGRPIITKF DATA SEQUENCE KVAKGSKAGY IDPISAFAGA LEMLLPRHST YHIDDMRLSS DGKQIIITAT DATA SEQUENCE MMGTA 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 43 S HA 0.000 nan 4.470 nan 0.000 0.327 43 S C 0.000 174.672 174.600 0.121 0.000 1.055 43 S CA 0.000 58.234 58.200 0.056 0.000 1.107 43 S CB 0.000 63.226 63.200 0.044 0.000 0.593 44 N N 2.284 121.041 118.700 0.096 0.000 2.776 44 N HA -0.216 4.502 4.740 -0.035 0.000 0.249 44 N C 0.220 175.811 175.510 0.136 0.000 1.111 44 N CA 1.149 54.276 53.050 0.128 0.000 0.711 44 N CB -0.987 37.594 38.487 0.157 0.000 1.065 44 N HN 0.795 nan 8.380 nan 0.000 0.556 45 T N -2.446 112.134 114.554 0.044 0.000 5.688 45 T HA -0.247 4.082 4.350 -0.035 0.000 0.271 45 T C -0.655 173.946 174.700 -0.166 0.000 2.206 45 T CA 1.342 63.398 62.100 -0.074 0.000 3.756 45 T CB -1.336 67.457 68.868 -0.125 0.000 0.647 45 T HN 0.440 nan 8.240 nan 0.000 1.008 46 Y N 1.979 122.257 120.300 -0.037 0.000 2.326 46 Y HA 0.585 5.114 4.550 -0.035 0.000 0.337 46 Y C 0.453 176.294 175.900 -0.098 0.000 1.023 46 Y CA -0.722 57.348 58.100 -0.050 0.000 1.143 46 Y CB 1.145 39.581 38.460 -0.041 0.000 1.183 46 Y HN 0.190 nan 8.280 nan 0.000 0.485 47 Q N 3.192 122.977 119.800 -0.024 0.000 2.313 47 Q HA 0.120 4.439 4.340 -0.035 0.000 0.266 47 Q C -0.902 174.955 176.000 -0.239 0.000 0.989 47 Q CA -0.041 55.621 55.803 -0.235 0.000 0.890 47 Q CB 0.629 29.109 28.738 -0.430 0.000 1.200 47 Q HN 0.694 nan 8.270 nan 0.000 0.396 48 E N 4.429 124.477 120.200 -0.254 0.000 2.235 48 E HA 0.255 4.583 4.350 -0.035 0.000 0.252 48 E C -1.335 175.170 176.600 -0.159 0.000 0.886 48 E CA -0.632 55.717 56.400 -0.084 0.000 0.767 48 E CB 0.485 30.214 29.700 0.049 0.000 1.205 48 E HN 0.566 nan 8.360 nan 0.000 0.421 49 F N 2.449 122.393 119.950 -0.009 0.000 2.495 49 F HA 0.101 4.604 4.527 -0.040 0.000 0.365 49 F C 1.750 177.544 175.800 -0.010 0.000 1.090 49 F CA 0.261 58.239 58.000 -0.038 0.000 1.235 49 F CB 1.258 40.215 39.000 -0.073 0.000 1.119 49 F HN 0.484 nan 8.300 nan 0.000 0.562 50 T N -1.847 112.779 114.554 0.119 0.000 3.010 50 T HA 0.122 4.451 4.350 -0.035 0.000 0.257 50 T C 0.188 174.919 174.700 0.051 0.000 1.020 50 T CA -0.302 61.831 62.100 0.055 0.000 0.938 50 T CB -0.090 68.790 68.868 0.020 0.000 1.049 50 T HN 0.463 nan 8.240 nan 0.000 0.522 51 N N 0.566 119.321 118.700 0.092 0.000 2.310 51 N HA 0.348 5.067 4.740 -0.035 0.000 0.292 51 N C 0.538 176.093 175.510 0.076 0.000 1.049 51 N CA -0.627 52.464 53.050 0.069 0.000 0.849 51 N CB 1.796 40.323 38.487 0.066 0.000 1.532 51 N HN 0.044 nan 8.380 nan 0.000 0.479 52 I N 1.350 121.945 120.570 0.042 0.000 2.264 52 I HA -0.232 3.917 4.170 -0.035 0.000 0.248 52 I C 1.380 177.518 176.117 0.035 0.000 1.111 52 I CA 1.045 62.364 61.300 0.031 0.000 1.382 52 I CB 0.003 38.014 38.000 0.018 0.000 1.060 52 I HN 0.535 nan 8.210 nan 0.000 0.418 53 D N 0.201 120.626 120.400 0.042 0.000 2.149 53 D HA -0.199 4.420 4.640 -0.035 0.000 0.201 53 D C 2.102 178.438 176.300 0.060 0.000 0.972 53 D CA 1.085 55.112 54.000 0.044 0.000 0.835 53 D CB -0.079 40.745 40.800 0.042 0.000 0.966 53 D HN 0.462 nan 8.370 nan 0.000 0.476 54 Q N 0.630 120.488 119.800 0.096 0.000 2.046 54 Q HA -0.125 4.193 4.340 -0.035 0.000 0.200 54 Q C 2.131 178.201 176.000 0.116 0.000 0.975 54 Q CA 1.461 57.365 55.803 0.169 0.000 0.836 54 Q CB 0.014 28.902 28.738 0.250 0.000 0.896 54 Q HN 0.150 nan 8.270 nan 0.000 0.428 55 A N 1.308 124.104 122.820 -0.039 0.000 1.865 55 A HA -0.252 4.047 4.320 -0.035 0.000 0.217 55 A C 2.040 179.472 177.584 -0.253 0.000 1.191 55 A CA 1.861 53.603 52.037 -0.491 0.000 0.623 55 A CB -0.687 18.101 19.000 -0.354 0.000 0.826 55 A HN 0.373 nan 8.150 nan 0.000 0.444 56 K N -0.583 119.773 120.400 -0.072 0.000 2.152 56 K HA -0.130 4.169 4.320 -0.035 0.000 0.206 56 K C 2.057 178.619 176.600 -0.063 0.000 1.048 56 K CA 1.199 57.479 56.287 -0.012 0.000 0.933 56 K CB -0.257 32.277 32.500 0.058 0.000 0.721 56 K HN 0.442 nan 8.250 nan 0.000 0.447 57 A N -0.015 122.799 122.820 -0.009 0.000 1.874 57 A HA -0.140 4.159 4.320 -0.035 0.000 0.214 57 A C 1.854 179.443 177.584 0.009 0.000 1.189 57 A CA 0.919 52.963 52.037 0.011 0.000 0.615 57 A CB -0.930 18.106 19.000 0.059 0.000 0.830 57 A HN 0.663 nan 8.150 nan 0.000 0.443 58 W N 0.979 122.183 121.300 -0.160 0.000 2.363 58 W HA -0.064 4.577 4.660 -0.032 0.000 0.296 58 W C 2.100 178.426 176.519 -0.322 0.000 1.212 58 W CA 1.859 59.117 57.345 -0.145 0.000 1.260 58 W CB -0.231 29.204 29.460 -0.040 0.000 1.131 58 W HN 0.286 nan 8.180 nan 0.000 0.530 59 G N 0.346 109.002 108.800 -0.240 0.000 2.484 59 G HA2 -0.355 3.584 3.960 -0.035 0.000 0.215 59 G HA3 -0.355 3.584 3.960 -0.035 0.000 0.215 59 G C 1.378 175.809 174.900 -0.781 0.000 1.219 59 G CA 1.289 45.768 45.100 -1.035 0.000 0.791 59 G HN 0.371 nan 8.290 nan 0.000 0.550 60 N N 1.040 119.467 118.700 -0.454 0.000 2.137 60 N HA -0.181 4.538 4.740 -0.035 0.000 0.190 60 N C 2.577 177.988 175.510 -0.165 0.000 1.017 60 N CA 0.939 53.907 53.050 -0.137 0.000 0.859 60 N CB -0.148 38.313 38.487 -0.043 0.000 1.002 60 N HN 0.351 nan 8.380 nan 0.000 0.428 61 A N 1.720 124.390 122.820 -0.250 0.000 1.851 61 A HA -0.204 4.094 4.320 -0.035 0.000 0.216 61 A C 2.177 179.538 177.584 -0.371 0.000 1.195 61 A CA 1.329 53.200 52.037 -0.276 0.000 0.622 61 A CB -0.483 18.335 19.000 -0.303 0.000 0.831 61 A HN 0.225 nan 8.150 nan 0.000 0.444 62 Q N -1.457 118.022 119.800 -0.535 0.000 2.124 62 Q HA -0.196 4.123 4.340 -0.035 0.000 0.202 62 Q C 1.907 177.451 176.000 -0.760 0.000 0.977 62 Q CA 1.838 57.334 55.803 -0.511 0.000 0.850 62 Q CB -0.956 27.495 28.738 -0.477 0.000 0.901 62 Q HN 0.840 nan 8.270 nan 0.000 0.429 63 Y N 2.232 121.995 120.300 -0.894 0.000 2.151 63 Y HA -0.251 4.279 4.550 -0.034 0.000 0.284 63 Y C 1.939 177.387 175.900 -0.754 0.000 1.166 63 Y CA 1.679 59.065 58.100 -1.190 0.000 1.163 63 Y CB -0.049 38.151 38.460 -0.433 0.000 0.974 63 Y HN 0.026 nan 8.280 nan 0.000 0.511 64 K N 0.270 120.362 120.400 -0.512 0.000 2.044 64 K HA -0.222 4.077 4.320 -0.035 0.000 0.210 64 K C 1.930 178.315 176.600 -0.359 0.000 1.049 64 K CA 2.067 58.124 56.287 -0.384 0.000 0.927 64 K CB -0.282 32.105 32.500 -0.188 0.000 0.713 64 K HN 0.325 nan 8.250 nan 0.000 0.443 65 K N -0.053 120.177 120.400 -0.283 0.000 2.442 65 K HA -0.138 4.160 4.320 -0.035 0.000 0.199 65 K C 1.842 178.434 176.600 -0.013 0.000 1.044 65 K CA 0.865 57.077 56.287 -0.124 0.000 0.941 65 K CB -0.080 32.384 32.500 -0.060 0.000 0.759 65 K HN 0.164 nan 8.250 nan 0.000 0.472 66 Y N 0.469 120.604 120.300 -0.274 0.000 2.109 66 Y HA -0.037 4.491 4.550 -0.036 0.000 0.285 66 Y C 1.867 177.650 175.900 -0.195 0.000 1.131 66 Y CA 0.946 58.906 58.100 -0.234 0.000 1.121 66 Y CB -0.953 37.328 38.460 -0.299 0.000 0.987 66 Y HN 0.258 nan 8.280 nan 0.000 0.495 67 G N 0.812 109.568 108.800 -0.072 0.000 2.324 67 G HA2 -0.265 3.673 3.960 -0.035 0.000 0.292 67 G HA3 -0.265 3.673 3.960 -0.035 0.000 0.292 67 G C -0.203 174.676 174.900 -0.036 0.000 1.079 67 G CA 0.078 45.138 45.100 -0.066 0.000 1.026 67 G HN 0.253 nan 8.290 nan 0.000 0.506 68 L N 0.859 122.066 121.223 -0.027 0.000 2.456 68 L HA 0.394 4.712 4.340 -0.035 0.000 0.272 68 L C 1.606 178.477 176.870 0.002 0.000 1.189 68 L CA 0.201 55.039 54.840 -0.003 0.000 0.846 68 L CB 0.904 42.990 42.059 0.046 0.000 1.111 68 L HN 0.603 nan 8.230 nan 0.000 0.475 69 S N 1.959 117.657 115.700 -0.003 0.000 2.608 69 S HA 0.067 4.515 4.470 -0.035 0.000 0.261 69 S C 0.916 175.524 174.600 0.014 0.000 1.314 69 S CA -0.448 57.754 58.200 0.003 0.000 0.992 69 S CB 1.320 64.520 63.200 -0.000 0.000 0.935 69 S HN 0.647 nan 8.310 nan 0.000 0.564 70 K N 1.170 121.579 120.400 0.016 0.000 2.026 70 K HA -0.094 4.205 4.320 -0.035 0.000 0.208 70 K C 2.354 178.966 176.600 0.021 0.000 1.048 70 K CA 2.202 58.502 56.287 0.021 0.000 0.929 70 K CB -0.926 31.585 32.500 0.018 0.000 0.713 70 K HN 0.777 nan 8.250 nan 0.000 0.439 71 S N -0.320 115.390 115.700 0.016 0.000 2.436 71 S HA -0.042 4.406 4.470 -0.035 0.000 0.228 71 S C 1.812 176.420 174.600 0.013 0.000 1.014 71 S CA 0.713 58.923 58.200 0.017 0.000 0.950 71 S CB -0.213 62.997 63.200 0.017 0.000 0.784 71 S HN 0.363 nan 8.310 nan 0.000 0.504 72 E N 1.633 121.836 120.200 0.005 0.000 2.110 72 E HA -0.105 4.223 4.350 -0.035 0.000 0.193 72 E C 2.107 178.702 176.600 -0.008 0.000 0.988 72 E CA 1.138 57.531 56.400 -0.012 0.000 0.804 72 E CB -0.052 29.632 29.700 -0.027 0.000 0.745 72 E HN 0.605 nan 8.360 nan 0.000 0.458 73 K N 0.643 121.053 120.400 0.017 0.000 2.062 73 K HA -0.117 4.182 4.320 -0.035 0.000 0.205 73 K C 2.079 178.699 176.600 0.032 0.000 1.051 73 K CA 0.966 57.274 56.287 0.035 0.000 0.941 73 K CB -0.075 32.463 32.500 0.062 0.000 0.719 73 K HN 0.103 nan 8.250 nan 0.000 0.440 74 E N 0.963 121.181 120.200 0.031 0.000 2.097 74 E HA -0.233 4.096 4.350 -0.035 0.000 0.196 74 E C 2.084 178.708 176.600 0.039 0.000 1.000 74 E CA 1.263 57.685 56.400 0.037 0.000 0.804 74 E CB -0.172 29.547 29.700 0.032 0.000 0.740 74 E HN 0.345 nan 8.360 nan 0.000 0.454 75 A N 1.261 124.098 122.820 0.028 0.000 1.883 75 A HA -0.203 4.095 4.320 -0.035 0.000 0.217 75 A C 2.188 179.793 177.584 0.036 0.000 1.186 75 A CA 1.263 53.317 52.037 0.029 0.000 0.624 75 A CB -0.673 18.334 19.000 0.011 0.000 0.822 75 A HN 0.171 nan 8.150 nan 0.000 0.444 76 I N -0.012 120.564 120.570 0.010 0.000 2.264 76 I HA -0.250 3.899 4.170 -0.035 0.000 0.248 76 I C 2.295 178.471 176.117 0.098 0.000 1.111 76 I CA 1.388 62.701 61.300 0.022 0.000 1.382 76 I CB -0.421 37.569 38.000 -0.017 0.000 1.060 76 I HN 0.188 nan 8.210 nan 0.000 0.418 77 V N 0.381 120.348 119.914 0.088 0.000 2.358 77 V HA -0.238 3.861 4.120 -0.035 0.000 0.246 77 V C 2.496 178.660 176.094 0.116 0.000 1.047 77 V CA 2.085 64.462 62.300 0.127 0.000 1.035 77 V CB -0.851 31.043 31.823 0.118 0.000 0.658 77 V HN 0.400 nan 8.190 nan 0.000 0.452 78 S N -0.386 115.361 115.700 0.078 0.000 2.351 78 S HA -0.306 4.143 4.470 -0.035 0.000 0.220 78 S C 1.865 176.476 174.600 0.019 0.000 1.035 78 S CA 2.145 60.367 58.200 0.038 0.000 1.031 78 S CB -0.723 62.501 63.200 0.041 0.000 0.928 78 S HN 0.627 nan 8.310 nan 0.000 0.433 79 Y N 3.256 123.529 120.300 -0.044 0.000 2.040 79 Y HA -0.324 4.204 4.550 -0.037 0.000 0.275 79 Y C 2.861 178.734 175.900 -0.046 0.000 1.171 79 Y CA 2.309 60.372 58.100 -0.060 0.000 1.123 79 Y CB -1.279 37.106 38.460 -0.124 0.000 0.963 79 Y HN 0.445 nan 8.280 nan 0.000 0.493 80 T N -1.881 112.677 114.554 0.007 0.000 2.833 80 T HA -0.198 4.131 4.350 -0.035 0.000 0.269 80 T C 1.865 176.450 174.700 -0.192 0.000 1.054 80 T CA 1.642 63.721 62.100 -0.036 0.000 1.135 80 T CB -0.364 68.607 68.868 0.172 0.000 0.869 80 T HN 0.333 nan 8.240 nan 0.000 0.466 81 K N 1.187 121.417 120.400 -0.283 0.000 1.984 81 K HA 0.074 4.373 4.320 -0.035 0.000 0.209 81 K C 0.993 177.348 176.600 -0.409 0.000 1.046 81 K CA 1.156 57.093 56.287 -0.585 0.000 0.934 81 K CB -0.028 32.157 32.500 -0.525 0.000 0.717 81 K HN 0.207 nan 8.250 nan 0.000 0.438 82 S N 0.600 116.111 115.700 -0.315 0.000 3.208 82 S HA 0.259 4.708 4.470 -0.035 0.000 0.195 82 S C 0.294 174.682 174.600 -0.353 0.000 1.394 82 S CA -0.359 57.681 58.200 -0.267 0.000 1.127 82 S CB 1.118 64.207 63.200 -0.185 0.000 1.282 82 S HN 0.367 nan 8.310 nan 0.000 0.513 83 A N 2.296 124.849 122.820 -0.445 0.000 1.840 83 A HA -0.041 4.258 4.320 -0.035 0.000 0.214 83 A C 2.353 179.762 177.584 -0.292 0.000 1.198 83 A CA 1.606 53.236 52.037 -0.677 0.000 0.608 83 A CB -1.077 17.579 19.000 -0.573 0.000 0.839 83 A HN 0.669 nan 8.150 nan 0.000 0.443 84 S N -0.348 115.257 115.700 -0.158 0.000 2.355 84 S HA -0.220 4.229 4.470 -0.035 0.000 0.222 84 S C 1.848 176.424 174.600 -0.040 0.000 1.031 84 S CA 1.693 59.861 58.200 -0.054 0.000 0.993 84 S CB -0.559 62.623 63.200 -0.031 0.000 0.859 84 S HN 0.575 nan 8.310 nan 0.000 0.453 85 E N 0.501 120.658 120.200 -0.072 0.000 2.130 85 E HA -0.129 4.200 4.350 -0.035 0.000 0.196 85 E C 1.941 178.500 176.600 -0.069 0.000 0.998 85 E CA 1.708 58.069 56.400 -0.066 0.000 0.806 85 E CB -0.271 29.378 29.700 -0.084 0.000 0.738 85 E HN 0.684 nan 8.360 nan 0.000 0.459 86 I N 0.734 121.261 120.570 -0.072 0.000 2.333 86 I HA -0.215 3.934 4.170 -0.035 0.000 0.246 86 I C 1.961 178.119 176.117 0.067 0.000 1.106 86 I CA 0.470 61.751 61.300 -0.033 0.000 1.411 86 I CB -0.202 37.823 38.000 0.040 0.000 1.082 86 I HN 0.092 nan 8.210 nan 0.000 0.420 87 N N 1.291 120.072 118.700 0.134 0.000 2.166 87 N HA -0.125 4.594 4.740 -0.035 0.000 0.186 87 N C 1.890 177.476 175.510 0.126 0.000 1.019 87 N CA 1.578 54.739 53.050 0.186 0.000 0.856 87 N CB -0.698 37.912 38.487 0.206 0.000 0.993 87 N HN 0.391 nan 8.380 nan 0.000 0.426 88 G N 0.947 109.792 108.800 0.076 0.000 2.448 88 G HA2 -0.222 3.717 3.960 -0.035 0.000 0.219 88 G HA3 -0.222 3.717 3.960 -0.035 0.000 0.219 88 G C 1.632 176.572 174.900 0.066 0.000 1.127 88 G CA 0.621 45.762 45.100 0.067 0.000 0.766 88 G HN 0.331 nan 8.290 nan 0.000 0.552 89 K N -0.344 120.074 120.400 0.030 0.000 2.044 89 K HA 0.152 4.451 4.320 -0.035 0.000 0.204 89 K C 2.446 179.202 176.600 0.259 0.000 1.049 89 K CA 0.471 56.788 56.287 0.051 0.000 0.945 89 K CB -0.272 32.047 32.500 -0.301 0.000 0.724 89 K HN 0.210 nan 8.250 nan 0.000 0.440 90 L N 0.911 122.290 121.223 0.261 0.000 2.079 90 L HA -0.208 4.111 4.340 -0.035 0.000 0.210 90 L C 2.564 179.507 176.870 0.123 0.000 1.081 90 L CA 1.448 56.466 54.840 0.297 0.000 0.752 90 L CB -0.262 41.938 42.059 0.236 0.000 0.896 90 L HN 0.130 nan 8.230 nan 0.000 0.433 91 R N -0.960 119.625 120.500 0.142 0.000 2.057 91 R HA -0.161 4.158 4.340 -0.035 0.000 0.229 91 R C 2.316 178.628 176.300 0.020 0.000 1.136 91 R CA 1.054 57.230 56.100 0.126 0.000 0.952 91 R CB -0.283 30.124 30.300 0.179 0.000 0.848 91 R HN 0.151 nan 8.270 nan 0.000 0.430 92 Q N 0.724 120.559 119.800 0.058 0.000 2.308 92 Q HA -0.130 4.189 4.340 -0.035 0.000 0.209 92 Q C 0.652 176.650 176.000 -0.003 0.000 0.985 92 Q CA 1.537 57.364 55.803 0.040 0.000 0.881 92 Q CB -0.038 28.740 28.738 0.066 0.000 0.917 92 Q HN 0.222 nan 8.270 nan 0.000 0.443 93 N N -0.509 118.175 118.700 -0.025 0.000 2.200 93 N HA 0.095 4.814 4.740 -0.035 0.000 0.224 93 N C -0.869 174.481 175.510 -0.266 0.000 1.179 93 N CA 0.033 53.025 53.050 -0.097 0.000 0.877 93 N CB 0.569 39.028 38.487 -0.047 0.000 1.072 93 N HN 0.161 nan 8.380 nan 0.000 0.519 94 K N 0.157 120.250 120.400 -0.511 0.000 3.071 94 K HA -0.243 4.056 4.320 -0.035 0.000 0.262 94 K C 0.697 176.839 176.600 -0.764 0.000 0.977 94 K CA 0.558 56.172 56.287 -1.121 0.000 0.721 94 K CB -1.572 30.577 32.500 -0.585 0.000 1.293 94 K HN 0.466 nan 8.250 nan 0.000 0.475 95 G N -1.592 106.955 108.800 -0.422 0.000 2.157 95 G HA2 -0.275 3.663 3.960 -0.035 0.000 0.239 95 G HA3 -0.275 3.663 3.960 -0.035 0.000 0.239 95 G C 0.069 174.897 174.900 -0.120 0.000 0.982 95 G CA -0.041 45.023 45.100 -0.061 0.000 0.650 95 G HN 0.246 nan 8.290 nan 0.000 0.527 96 V N 2.202 121.986 119.914 -0.217 0.000 2.364 96 V HA 0.507 4.606 4.120 -0.035 0.000 0.272 96 V C 1.571 177.335 176.094 -0.550 0.000 1.036 96 V CA 0.163 62.296 62.300 -0.278 0.000 0.880 96 V CB 1.047 32.729 31.823 -0.234 0.000 0.991 96 V HN 0.482 nan 8.190 nan 0.000 0.460 97 I N 1.340 121.609 120.570 -0.501 0.000 3.790 97 I HA 0.161 4.309 4.170 -0.035 0.000 0.305 97 I C 1.798 177.610 176.117 -0.508 0.000 1.253 97 I CA 0.286 61.141 61.300 -0.743 0.000 1.355 97 I CB -0.225 37.661 38.000 -0.190 0.000 1.137 97 I HN 0.445 nan 8.210 nan 0.000 0.435 98 N N 2.505 121.037 118.700 -0.281 0.000 2.242 98 N HA -0.194 4.525 4.740 -0.035 0.000 0.193 98 N C 1.788 177.214 175.510 -0.140 0.000 1.000 98 N CA 2.064 55.020 53.050 -0.158 0.000 0.885 98 N CB -0.395 38.021 38.487 -0.118 0.000 0.988 98 N HN 0.680 nan 8.380 nan 0.000 0.444 99 G N -0.642 108.019 108.800 -0.231 0.000 2.551 99 G HA2 -0.007 3.932 3.960 -0.035 0.000 0.216 99 G HA3 -0.007 3.932 3.960 -0.035 0.000 0.216 99 G C 0.336 175.268 174.900 0.053 0.000 1.137 99 G CA -0.263 44.773 45.100 -0.106 0.000 0.798 99 G HN 0.038 nan 8.290 nan 0.000 0.536 100 F N 1.488 121.444 119.950 0.011 0.000 2.496 100 F HA 0.340 4.846 4.527 -0.035 0.000 0.344 100 F C -1.598 174.214 175.800 0.019 0.000 1.155 100 F CA -3.304 54.707 58.000 0.019 0.000 1.302 100 F CB -0.175 38.844 39.000 0.031 0.000 1.159 100 F HN -0.128 nan 8.300 nan 0.000 0.595 101 P HA -0.039 nan 4.420 nan 0.000 0.266 101 P C 0.739 178.107 177.300 0.113 0.000 1.193 101 P CA 0.333 63.503 63.100 0.117 0.000 0.770 101 P CB 0.508 32.250 31.700 0.070 0.000 0.836 102 S N 1.654 117.402 115.700 0.079 0.000 2.419 102 S HA -0.171 4.277 4.470 -0.035 0.000 0.233 102 S C 1.689 176.329 174.600 0.068 0.000 1.016 102 S CA 1.377 59.620 58.200 0.071 0.000 0.974 102 S CB -0.762 62.468 63.200 0.049 0.000 0.786 102 S HN 0.550 nan 8.310 nan 0.000 0.492 103 N N 0.281 119.016 118.700 0.057 0.000 2.058 103 N HA -0.074 4.645 4.740 -0.035 0.000 0.191 103 N C 1.914 177.460 175.510 0.061 0.000 1.037 103 N CA 1.268 54.347 53.050 0.048 0.000 0.848 103 N CB -0.184 38.323 38.487 0.033 0.000 1.021 103 N HN 0.361 nan 8.380 nan 0.000 0.422 104 L N 1.048 122.312 121.223 0.068 0.000 2.017 104 L HA -0.138 4.181 4.340 -0.035 0.000 0.208 104 L C 2.472 179.431 176.870 0.149 0.000 1.073 104 L CA 0.859 55.746 54.840 0.078 0.000 0.745 104 L CB -0.323 41.748 42.059 0.019 0.000 0.894 104 L HN 0.355 nan 8.230 nan 0.000 0.432 105 I N -0.244 120.439 120.570 0.188 0.000 2.248 105 I HA -0.402 3.747 4.170 -0.035 0.000 0.248 105 I C 2.623 178.823 176.117 0.138 0.000 1.107 105 I CA 1.564 62.980 61.300 0.194 0.000 1.373 105 I CB -0.116 37.971 38.000 0.144 0.000 1.055 105 I HN 0.320 nan 8.210 nan 0.000 0.418 106 K N 0.330 120.792 120.400 0.103 0.000 2.031 106 K HA -0.220 4.079 4.320 -0.035 0.000 0.205 106 K C 2.065 178.716 176.600 0.084 0.000 1.049 106 K CA 1.474 57.808 56.287 0.080 0.000 0.939 106 K CB -0.139 32.397 32.500 0.059 0.000 0.717 106 K HN 0.435 nan 8.250 nan 0.000 0.438 107 Q N 0.242 120.095 119.800 0.088 0.000 2.029 107 Q HA -0.209 4.110 4.340 -0.035 0.000 0.209 107 Q C 2.141 178.206 176.000 0.110 0.000 0.999 107 Q CA 2.313 58.167 55.803 0.085 0.000 0.857 107 Q CB -0.251 28.540 28.738 0.089 0.000 0.926 107 Q HN 0.137 nan 8.270 nan 0.000 0.415 108 V N 1.091 121.106 119.914 0.168 0.000 2.255 108 V HA -0.294 3.805 4.120 -0.035 0.000 0.247 108 V C 1.905 178.119 176.094 0.201 0.000 1.051 108 V CA 2.273 64.719 62.300 0.244 0.000 1.018 108 V CB -0.567 31.440 31.823 0.307 0.000 0.641 108 V HN 0.403 nan 8.190 nan 0.000 0.445 109 E N -0.317 119.971 120.200 0.146 0.000 2.204 109 E HA -0.152 4.176 4.350 -0.035 0.000 0.194 109 E C 2.192 178.847 176.600 0.092 0.000 0.989 109 E CA 0.905 57.373 56.400 0.113 0.000 0.824 109 E CB -0.139 29.610 29.700 0.082 0.000 0.756 109 E HN 0.502 nan 8.360 nan 0.000 0.477 110 L N 0.328 121.595 121.223 0.074 0.000 2.072 110 L HA -0.143 4.176 4.340 -0.035 0.000 0.205 110 L C 2.325 179.210 176.870 0.025 0.000 1.079 110 L CA 0.314 55.179 54.840 0.040 0.000 0.752 110 L CB -0.139 41.936 42.059 0.026 0.000 0.906 110 L HN 0.199 nan 8.230 nan 0.000 0.436 111 L N -0.057 121.188 121.223 0.038 0.000 2.083 111 L HA -0.239 4.079 4.340 -0.035 0.000 0.209 111 L C 1.996 178.958 176.870 0.154 0.000 1.083 111 L CA 1.843 56.676 54.840 -0.013 0.000 0.752 111 L CB -0.743 41.270 42.059 -0.077 0.000 0.899 111 L HN 0.257 nan 8.230 nan 0.000 0.433 112 D N -0.698 119.857 120.400 0.260 0.000 2.123 112 D HA -0.188 4.431 4.640 -0.035 0.000 0.200 112 D C 2.129 178.579 176.300 0.250 0.000 0.976 112 D CA 0.986 55.190 54.000 0.339 0.000 0.831 112 D CB -0.057 40.877 40.800 0.223 0.000 0.974 112 D HN 0.317 nan 8.370 nan 0.000 0.469 113 K N 0.762 121.235 120.400 0.121 0.000 2.103 113 K HA -0.115 4.183 4.320 -0.035 0.000 0.207 113 K C 2.105 178.709 176.600 0.007 0.000 1.048 113 K CA 1.340 57.663 56.287 0.060 0.000 0.930 113 K CB 0.115 32.633 32.500 0.030 0.000 0.716 113 K HN 0.113 nan 8.250 nan 0.000 0.444 114 S N -0.132 115.518 115.700 -0.083 0.000 2.423 114 S HA -0.111 4.338 4.470 -0.035 0.000 0.231 114 S C 1.662 176.079 174.600 -0.304 0.000 1.014 114 S CA 0.747 58.806 58.200 -0.236 0.000 0.965 114 S CB -0.508 62.478 63.200 -0.357 0.000 0.785 114 S HN 0.193 nan 8.310 nan 0.000 0.495 115 F N 2.709 122.617 119.950 -0.069 0.000 2.451 115 F HA 0.125 4.630 4.527 -0.037 0.000 0.299 115 F C 2.025 177.782 175.800 -0.070 0.000 1.101 115 F CA 0.267 58.220 58.000 -0.078 0.000 1.436 115 F CB -0.845 38.139 39.000 -0.027 0.000 1.074 115 F HN 0.157 nan 8.300 nan 0.000 0.553 116 N N 0.229 118.978 118.700 0.083 0.000 2.443 116 N HA -0.135 4.583 4.740 -0.035 0.000 0.184 116 N C 1.463 176.967 175.510 -0.010 0.000 1.037 116 N CA 1.016 54.088 53.050 0.037 0.000 0.896 116 N CB -0.123 38.379 38.487 0.025 0.000 0.959 116 N HN 0.186 nan 8.380 nan 0.000 0.442 117 K N -0.974 119.382 120.400 -0.074 0.000 2.399 117 K HA 0.319 4.618 4.320 -0.035 0.000 0.196 117 K C -0.002 176.452 176.600 -0.243 0.000 1.103 117 K CA 0.253 56.468 56.287 -0.120 0.000 0.986 117 K CB 0.583 33.009 32.500 -0.123 0.000 0.952 117 K HN 0.067 nan 8.250 nan 0.000 0.541 118 M N 1.986 121.366 119.600 -0.366 0.000 2.206 118 M HA 0.269 4.728 4.480 -0.035 0.000 0.353 118 M C -0.964 175.275 176.300 -0.103 0.000 1.242 118 M CA 0.134 55.087 55.300 -0.578 0.000 1.179 118 M CB 0.703 32.811 32.600 -0.821 0.000 1.374 118 M HN -0.237 nan 8.290 nan 0.000 0.427 119 K N 1.502 121.900 120.400 -0.004 0.000 2.507 119 K HA 0.334 4.633 4.320 -0.035 0.000 0.251 119 K C -0.488 176.199 176.600 0.145 0.000 0.943 119 K CA -0.621 55.721 56.287 0.091 0.000 0.794 119 K CB 2.682 35.222 32.500 0.066 0.000 1.188 119 K HN 0.441 nan 8.250 nan 0.000 0.428 120 T N 2.980 117.652 114.554 0.196 0.000 2.888 120 T HA 0.132 4.461 4.350 -0.035 0.000 0.301 120 T C -1.452 173.370 174.700 0.203 0.000 1.001 120 T CA -1.216 61.046 62.100 0.269 0.000 1.147 120 T CB 0.498 69.581 68.868 0.357 0.000 0.931 120 T HN 0.346 nan 8.240 nan 0.000 0.541 121 P HA 0.146 nan 4.420 nan 0.000 0.249 121 P C -0.120 177.281 177.300 0.169 0.000 1.229 121 P CA 0.298 63.481 63.100 0.138 0.000 0.788 121 P CB 0.097 31.845 31.700 0.080 0.000 1.072 122 E N -1.311 119.035 120.200 0.243 0.000 2.445 122 E HA 0.333 4.661 4.350 -0.035 0.000 0.279 122 E C -1.061 175.619 176.600 0.134 0.000 1.018 122 E CA -1.094 55.407 56.400 0.169 0.000 0.816 122 E CB 0.048 29.864 29.700 0.194 0.000 1.356 122 E HN -0.346 nan 8.360 nan 0.000 0.462 123 N N 0.935 119.633 118.700 -0.003 0.000 2.434 123 N HA 0.242 4.961 4.740 -0.035 0.000 0.268 123 N C -0.873 174.691 175.510 0.091 0.000 1.256 123 N CA 0.243 53.243 53.050 -0.083 0.000 0.914 123 N CB 0.205 38.320 38.487 -0.621 0.000 1.088 123 N HN 0.486 nan 8.380 nan 0.000 0.478 124 I N 1.369 122.087 120.570 0.246 0.000 2.892 124 I HA 0.459 4.607 4.170 -0.035 0.000 0.306 124 I C -0.900 175.323 176.117 0.177 0.000 1.078 124 I CA -1.150 60.252 61.300 0.171 0.000 1.032 124 I CB 1.766 39.847 38.000 0.135 0.000 1.229 124 I HN 0.276 nan 8.210 nan 0.000 0.435 125 M N 5.973 125.614 119.600 0.068 0.000 2.294 125 M HA 0.575 5.033 4.480 -0.035 0.000 0.335 125 M C -1.670 174.555 176.300 -0.126 0.000 1.079 125 M CA -0.176 55.071 55.300 -0.087 0.000 0.982 125 M CB 1.354 33.871 32.600 -0.138 0.000 1.651 125 M HN 0.346 nan 8.290 nan 0.000 0.437 126 L N 3.554 124.626 121.223 -0.252 0.000 2.301 126 L HA 0.749 5.068 4.340 -0.035 0.000 0.264 126 L C -1.386 175.207 176.870 -0.463 0.000 1.016 126 L CA -0.825 53.932 54.840 -0.138 0.000 0.821 126 L CB 1.987 44.107 42.059 0.101 0.000 1.346 126 L HN 0.569 nan 8.230 nan 0.000 0.429 127 F N -0.016 119.973 119.950 0.064 0.000 2.599 127 F HA 0.758 5.277 4.527 -0.013 0.000 0.311 127 F C -0.327 175.460 175.800 -0.022 0.000 1.076 127 F CA -0.730 57.253 58.000 -0.028 0.000 0.937 127 F CB 2.136 41.131 39.000 -0.009 0.000 1.282 127 F HN 0.405 nan 8.300 nan 0.000 0.460 128 R N 0.223 120.753 120.500 0.050 0.000 2.663 128 R HA 0.821 5.140 4.340 -0.035 0.000 0.267 128 R C -1.329 174.911 176.300 -0.101 0.000 1.038 128 R CA -1.283 54.799 56.100 -0.029 0.000 0.886 128 R CB 1.524 31.787 30.300 -0.061 0.000 1.249 128 R HN 0.832 nan 8.270 nan 0.000 0.463 129 G N 0.471 109.205 108.800 -0.110 0.000 2.417 129 G HA2 0.565 4.504 3.960 -0.035 0.000 0.334 129 G HA3 0.565 4.504 3.960 -0.035 0.000 0.334 129 G C -1.253 173.544 174.900 -0.172 0.000 1.150 129 G CA -0.444 44.607 45.100 -0.083 0.000 0.923 129 G HN 0.574 nan 8.290 nan 0.000 0.485 130 D N 0.224 120.530 120.400 -0.157 0.000 2.857 130 D HA 0.231 4.849 4.640 -0.035 0.000 0.227 130 D C -0.834 175.445 176.300 -0.035 0.000 1.192 130 D CA -0.395 53.503 54.000 -0.171 0.000 0.857 130 D CB 2.769 43.303 40.800 -0.444 0.000 1.645 130 D HN 0.291 nan 8.370 nan 0.000 0.482 131 D N 0.885 121.302 120.400 0.029 0.000 2.411 131 D HA 0.155 4.773 4.640 -0.035 0.000 0.251 131 D C -1.406 174.964 176.300 0.117 0.000 1.201 131 D CA -1.284 52.759 54.000 0.072 0.000 0.996 131 D CB 1.012 41.858 40.800 0.078 0.000 1.101 131 D HN -0.030 nan 8.370 nan 0.000 0.504 132 P HA -0.150 nan 4.420 nan 0.000 0.215 132 P C 1.115 178.527 177.300 0.187 0.000 1.157 132 P CA 1.767 64.959 63.100 0.154 0.000 0.868 132 P CB 0.007 31.799 31.700 0.153 0.000 0.788 133 A N -1.002 121.919 122.820 0.169 0.000 2.054 133 A HA -0.289 4.010 4.320 -0.035 0.000 0.223 133 A C 2.180 179.871 177.584 0.179 0.000 1.169 133 A CA 1.842 53.979 52.037 0.166 0.000 0.655 133 A CB -2.095 16.983 19.000 0.130 0.000 0.812 133 A HN 0.231 nan 8.150 nan 0.000 0.462 134 Y N 0.418 120.749 120.300 0.052 0.000 2.241 134 Y HA -0.190 4.341 4.550 -0.032 0.000 0.286 134 Y C 1.649 177.543 175.900 -0.010 0.000 1.166 134 Y CA 1.980 60.087 58.100 0.010 0.000 1.203 134 Y CB -0.224 38.210 38.460 -0.043 0.000 0.977 134 Y HN 0.283 nan 8.280 nan 0.000 0.529 135 L N -0.504 120.653 121.223 -0.110 0.000 2.509 135 L HA 0.315 4.634 4.340 -0.035 0.000 0.222 135 L C 1.025 178.045 176.870 0.249 0.000 1.123 135 L CA 0.369 55.088 54.840 -0.202 0.000 0.856 135 L CB -0.521 41.280 42.059 -0.429 0.000 0.985 135 L HN 0.381 nan 8.230 nan 0.000 0.456 136 G N -0.647 108.314 108.800 0.267 0.000 2.340 136 G HA2 -0.137 3.801 3.960 -0.035 0.000 0.527 136 G HA3 -0.137 3.801 3.960 -0.035 0.000 0.527 136 G C 0.414 175.452 174.900 0.229 0.000 1.381 136 G CA -0.161 45.104 45.100 0.275 0.000 1.001 136 G HN -0.004 nan 8.290 nan 0.000 0.626 137 T N -1.719 112.908 114.554 0.122 0.000 2.881 137 T HA -0.077 4.252 4.350 -0.035 0.000 0.270 137 T C 1.872 176.586 174.700 0.023 0.000 1.068 137 T CA 2.155 64.296 62.100 0.070 0.000 1.131 137 T CB -0.175 68.714 68.868 0.036 0.000 0.871 137 T HN 0.900 nan 8.240 nan 0.000 0.479 138 E N 0.779 120.945 120.200 -0.058 0.000 2.216 138 E HA -0.042 4.286 4.350 -0.035 0.000 0.192 138 E C 1.461 177.886 176.600 -0.292 0.000 0.988 138 E CA 0.621 56.880 56.400 -0.235 0.000 0.834 138 E CB -0.600 28.856 29.700 -0.407 0.000 0.772 138 E HN 0.637 nan 8.360 nan 0.000 0.479 139 F N 1.451 121.432 119.950 0.052 0.000 2.569 139 F HA 0.114 4.620 4.527 -0.034 0.000 0.295 139 F C 2.641 178.479 175.800 0.063 0.000 1.115 139 F CA 0.319 58.358 58.000 0.065 0.000 1.450 139 F CB -0.201 38.852 39.000 0.087 0.000 1.107 139 F HN -0.017 nan 8.300 nan 0.000 0.563 140 Q N 1.297 121.218 119.800 0.201 0.000 2.028 140 Q HA -0.288 4.030 4.340 -0.035 0.000 0.215 140 Q C 0.853 176.918 176.000 0.108 0.000 1.041 140 Q CA 2.457 58.341 55.803 0.134 0.000 0.897 140 Q CB -0.249 28.543 28.738 0.089 0.000 1.017 140 Q HN 0.272 nan 8.270 nan 0.000 0.418 141 N N -1.397 117.348 118.700 0.075 0.000 2.328 141 N HA 0.075 4.794 4.740 -0.035 0.000 0.247 141 N C 0.059 175.603 175.510 0.056 0.000 1.165 141 N CA 0.824 53.909 53.050 0.058 0.000 0.873 141 N CB 1.271 39.780 38.487 0.037 0.000 1.125 141 N HN 0.515 nan 8.380 nan 0.000 0.513 142 T N -3.172 111.429 114.554 0.080 0.000 3.010 142 T HA 0.063 4.392 4.350 -0.035 0.000 0.252 142 T C 1.657 176.437 174.700 0.133 0.000 0.963 142 T CA -0.159 61.988 62.100 0.079 0.000 0.952 142 T CB -0.132 68.756 68.868 0.032 0.000 1.182 142 T HN -0.029 nan 8.240 nan 0.000 0.495 143 L N 1.437 122.779 121.223 0.198 0.000 2.081 143 L HA 0.289 4.607 4.340 -0.035 0.000 0.212 143 L C 0.498 177.452 176.870 0.141 0.000 1.080 143 L CA 1.598 56.569 54.840 0.219 0.000 0.754 143 L CB -0.552 41.645 42.059 0.230 0.000 0.893 143 L HN 0.386 nan 8.230 nan 0.000 0.433 144 L N 0.354 121.641 121.223 0.107 0.000 2.334 144 L HA 0.329 4.648 4.340 -0.035 0.000 0.275 144 L C -0.101 176.806 176.870 0.061 0.000 1.036 144 L CA -0.736 54.150 54.840 0.075 0.000 0.807 144 L CB 1.077 43.175 42.059 0.065 0.000 1.231 144 L HN 0.123 nan 8.230 nan 0.000 0.438 145 N N 0.254 118.983 118.700 0.048 0.000 2.476 145 N HA 0.215 4.934 4.740 -0.035 0.000 0.276 145 N C 0.665 176.193 175.510 0.029 0.000 1.204 145 N CA -0.485 52.587 53.050 0.037 0.000 0.974 145 N CB 1.433 39.939 38.487 0.031 0.000 1.204 145 N HN 0.475 nan 8.380 nan 0.000 0.543 146 S N 0.499 116.213 115.700 0.024 0.000 2.399 146 S HA -0.118 4.331 4.470 -0.035 0.000 0.231 146 S C 1.381 175.991 174.600 0.016 0.000 1.022 146 S CA 0.818 59.029 58.200 0.020 0.000 0.983 146 S CB -0.386 62.823 63.200 0.016 0.000 0.803 146 S HN 0.531 nan 8.310 nan 0.000 0.480 147 N N 1.055 119.764 118.700 0.015 0.000 2.132 147 N HA -0.157 4.562 4.740 -0.035 0.000 0.191 147 N C 1.390 176.906 175.510 0.009 0.000 1.015 147 N CA 0.939 53.995 53.050 0.010 0.000 0.864 147 N CB -0.273 38.220 38.487 0.009 0.000 1.006 147 N HN 0.592 nan 8.380 nan 0.000 0.430 148 G N 0.276 109.084 108.800 0.014 0.000 2.159 148 G HA2 -0.244 3.695 3.960 -0.035 0.000 0.227 148 G HA3 -0.244 3.695 3.960 -0.035 0.000 0.227 148 G C 0.263 175.169 174.900 0.010 0.000 0.986 148 G CA 0.510 45.618 45.100 0.013 0.000 0.651 148 G HN 0.507 nan 8.290 nan 0.000 0.523 149 T N -0.896 113.664 114.554 0.010 0.000 2.923 149 T HA 0.765 5.093 4.350 -0.035 0.000 0.281 149 T C 0.369 175.077 174.700 0.014 0.000 0.995 149 T CA -1.000 61.102 62.100 0.002 0.000 0.985 149 T CB 2.048 70.914 68.868 -0.004 0.000 1.114 149 T HN 0.254 nan 8.240 nan 0.000 0.548 150 I N 2.663 123.234 120.570 0.003 0.000 2.325 150 I HA 0.190 4.338 4.170 -0.035 0.000 0.291 150 I C 0.829 176.973 176.117 0.045 0.000 1.019 150 I CA -0.650 60.667 61.300 0.028 0.000 1.302 150 I CB 0.456 38.452 38.000 -0.007 0.000 1.401 150 I HN 0.790 nan 8.210 nan 0.000 0.485 151 N N 5.587 124.336 118.700 0.081 0.000 2.418 151 N HA -0.123 4.596 4.740 -0.035 0.000 0.277 151 N C 1.135 176.725 175.510 0.133 0.000 1.317 151 N CA 0.174 53.280 53.050 0.094 0.000 0.922 151 N CB 0.676 39.225 38.487 0.104 0.000 1.194 151 N HN 0.444 nan 8.380 nan 0.000 0.485 152 K N 3.121 123.586 120.400 0.107 0.000 2.173 152 K HA -0.136 4.162 4.320 -0.035 0.000 0.207 152 K C 1.370 178.091 176.600 0.202 0.000 1.046 152 K CA 1.911 58.287 56.287 0.150 0.000 0.929 152 K CB -0.242 32.313 32.500 0.092 0.000 0.720 152 K HN 0.495 nan 8.250 nan 0.000 0.453 153 T N -0.035 114.608 114.554 0.148 0.000 2.737 153 T HA -0.036 4.293 4.350 -0.035 0.000 0.265 153 T C 1.787 176.587 174.700 0.167 0.000 1.038 153 T CA 1.344 63.522 62.100 0.130 0.000 1.144 153 T CB -0.481 68.439 68.868 0.086 0.000 0.866 153 T HN 0.398 nan 8.240 nan 0.000 0.434 154 A N 0.911 123.853 122.820 0.204 0.000 2.024 154 A HA -0.051 4.248 4.320 -0.035 0.000 0.220 154 A C 1.968 179.754 177.584 0.337 0.000 1.164 154 A CA 1.275 53.493 52.037 0.303 0.000 0.643 154 A CB -0.891 18.296 19.000 0.311 0.000 0.806 154 A HN 0.515 nan 8.150 nan 0.000 0.451 155 F N 0.655 120.683 119.950 0.130 0.000 2.206 155 F HA -0.059 4.448 4.527 -0.033 0.000 0.298 155 F C 2.121 177.967 175.800 0.077 0.000 1.090 155 F CA 1.795 59.840 58.000 0.076 0.000 1.323 155 F CB -0.042 38.987 39.000 0.048 0.000 1.028 155 F HN 0.187 nan 8.300 nan 0.000 0.492 156 E N 0.588 120.762 120.200 -0.042 0.000 2.152 156 E HA -0.134 4.194 4.350 -0.035 0.000 0.192 156 E C 2.156 178.699 176.600 -0.095 0.000 0.983 156 E CA 0.698 57.013 56.400 -0.141 0.000 0.818 156 E CB -0.180 29.530 29.700 0.018 0.000 0.758 156 E HN 0.387 nan 8.360 nan 0.000 0.467 157 K N 0.537 120.963 120.400 0.044 0.000 2.057 157 K HA -0.023 4.275 4.320 -0.035 0.000 0.206 157 K C 2.086 178.773 176.600 0.144 0.000 1.050 157 K CA 0.992 57.355 56.287 0.127 0.000 0.935 157 K CB -0.355 32.299 32.500 0.257 0.000 0.715 157 K HN 0.048 nan 8.250 nan 0.000 0.439 158 A N 2.045 124.918 122.820 0.088 0.000 1.902 158 A HA -0.185 4.114 4.320 -0.035 0.000 0.217 158 A C 2.127 179.652 177.584 -0.098 0.000 1.181 158 A CA 1.581 53.538 52.037 -0.133 0.000 0.623 158 A CB -0.293 18.490 19.000 -0.361 0.000 0.818 158 A HN 0.249 nan 8.150 nan 0.000 0.443 159 K N -0.422 119.815 120.400 -0.272 0.000 2.025 159 K HA -0.054 4.245 4.320 -0.035 0.000 0.207 159 K C 2.340 178.861 176.600 -0.131 0.000 1.049 159 K CA 1.076 57.220 56.287 -0.238 0.000 0.933 159 K CB -0.386 31.897 32.500 -0.361 0.000 0.714 159 K HN 0.421 nan 8.250 nan 0.000 0.438 160 A N 1.952 124.697 122.820 -0.124 0.000 1.986 160 A HA -0.252 4.047 4.320 -0.035 0.000 0.220 160 A C 2.052 179.551 177.584 -0.142 0.000 1.171 160 A CA 1.892 53.869 52.037 -0.100 0.000 0.640 160 A CB -0.379 18.580 19.000 -0.069 0.000 0.811 160 A HN 0.266 nan 8.150 nan 0.000 0.451 161 K N -2.602 117.675 120.400 -0.206 0.000 2.186 161 K HA 0.042 4.341 4.320 -0.035 0.000 0.202 161 K C 0.904 177.092 176.600 -0.686 0.000 1.052 161 K CA 1.224 57.232 56.287 -0.465 0.000 0.965 161 K CB -0.044 32.099 32.500 -0.595 0.000 0.746 161 K HN 0.440 nan 8.250 nan 0.000 0.457 162 F N -0.116 119.759 119.950 -0.126 0.000 2.699 162 F HA 0.196 4.704 4.527 -0.033 0.000 0.295 162 F C 0.139 175.852 175.800 -0.146 0.000 1.052 162 F CA -0.798 57.117 58.000 -0.142 0.000 1.239 162 F CB -0.031 38.881 39.000 -0.148 0.000 1.018 162 F HN -0.148 nan 8.300 nan 0.000 0.627 163 L N 2.384 123.630 121.223 0.039 0.000 2.653 163 L HA -0.065 4.254 4.340 -0.035 0.000 0.288 163 L C 0.913 177.749 176.870 -0.058 0.000 1.243 163 L CA 0.180 55.011 54.840 -0.016 0.000 0.906 163 L CB -0.715 41.325 42.059 -0.032 0.000 1.154 163 L HN 0.457 nan 8.230 nan 0.000 0.498 164 N N 1.657 120.301 118.700 -0.094 0.000 2.725 164 N HA -0.239 4.480 4.740 -0.035 0.000 0.249 164 N C -1.034 174.331 175.510 -0.242 0.000 1.103 164 N CA 1.424 54.412 53.050 -0.103 0.000 0.707 164 N CB -0.517 38.006 38.487 0.059 0.000 1.043 164 N HN 0.720 nan 8.380 nan 0.000 0.553 165 K N -0.191 119.984 120.400 -0.375 0.000 2.385 165 K HA 0.345 4.644 4.320 -0.035 0.000 0.248 165 K C -0.878 175.529 176.600 -0.321 0.000 0.955 165 K CA -0.951 55.184 56.287 -0.254 0.000 0.816 165 K CB 1.239 33.665 32.500 -0.125 0.000 1.250 165 K HN -0.019 nan 8.250 nan 0.000 0.434 166 D N 1.639 121.957 120.400 -0.137 0.000 2.341 166 D HA 0.178 4.797 4.640 -0.035 0.000 0.245 166 D C -0.248 175.943 176.300 -0.181 0.000 1.106 166 D CA 0.109 54.049 54.000 -0.100 0.000 0.905 166 D CB 0.950 41.745 40.800 -0.008 0.000 1.202 166 D HN 0.295 nan 8.370 nan 0.000 0.426 167 R N 1.364 121.658 120.500 -0.343 0.000 2.538 167 R HA 0.436 4.754 4.340 -0.035 0.000 0.292 167 R C -1.756 174.202 176.300 -0.571 0.000 1.008 167 R CA -0.810 55.014 56.100 -0.461 0.000 0.896 167 R CB 0.962 30.900 30.300 -0.603 0.000 1.187 167 R HN 0.252 nan 8.270 nan 0.000 0.440 168 L N 2.904 123.870 121.223 -0.428 0.000 2.309 168 L HA 0.529 4.847 4.340 -0.035 0.000 0.282 168 L C -0.998 175.577 176.870 -0.493 0.000 1.036 168 L CA -0.121 54.422 54.840 -0.494 0.000 0.806 168 L CB 1.580 43.307 42.059 -0.553 0.000 1.220 168 L HN 0.726 nan 8.230 nan 0.000 0.429 169 E N 2.615 122.553 120.200 -0.437 0.000 2.216 169 E HA 0.263 4.592 4.350 -0.035 0.000 0.260 169 E C -0.655 175.781 176.600 -0.272 0.000 0.880 169 E CA -0.237 56.011 56.400 -0.252 0.000 0.765 169 E CB 0.852 30.555 29.700 0.006 0.000 1.174 169 E HN 0.518 nan 8.360 nan 0.000 0.417 170 Y N 2.297 122.570 120.300 -0.044 0.000 2.243 170 Y HA 0.207 4.735 4.550 -0.036 0.000 0.293 170 Y C 1.590 177.454 175.900 -0.060 0.000 1.124 170 Y CA 1.219 59.307 58.100 -0.020 0.000 1.159 170 Y CB -0.357 38.123 38.460 0.033 0.000 1.008 170 Y HN 0.598 nan 8.280 nan 0.000 0.527 171 G N -1.265 107.616 108.800 0.135 0.000 2.684 171 G HA2 0.108 4.047 3.960 -0.035 0.000 0.255 171 G HA3 0.108 4.047 3.960 -0.035 0.000 0.255 171 G C -1.178 173.684 174.900 -0.064 0.000 1.219 171 G CA -0.491 44.645 45.100 0.059 0.000 0.901 171 G HN 0.124 nan 8.290 nan 0.000 0.548 172 Y N -0.948 119.430 120.300 0.131 0.000 2.309 172 Y HA 0.368 4.896 4.550 -0.036 0.000 0.327 172 Y C 0.938 176.879 175.900 0.068 0.000 1.172 172 Y CA -0.128 57.987 58.100 0.026 0.000 1.280 172 Y CB 0.916 39.289 38.460 -0.145 0.000 1.234 172 Y HN 0.181 nan 8.280 nan 0.000 0.512 173 I N 2.586 123.237 120.570 0.135 0.000 2.385 173 I HA 0.318 4.466 4.170 -0.035 0.000 0.294 173 I C -0.232 175.946 176.117 0.100 0.000 0.988 173 I CA -0.523 60.825 61.300 0.080 0.000 1.265 173 I CB 1.256 39.221 38.000 -0.057 0.000 1.388 173 I HN 0.574 nan 8.210 nan 0.000 0.480 174 S N 3.561 119.323 115.700 0.105 0.000 2.472 174 S HA 0.851 5.300 4.470 -0.035 0.000 0.303 174 S C -0.317 174.317 174.600 0.057 0.000 1.099 174 S CA -0.523 57.739 58.200 0.103 0.000 1.077 174 S CB 1.757 65.030 63.200 0.122 0.000 1.031 174 S HN 0.765 nan 8.310 nan 0.000 0.487 175 T N -1.118 113.492 114.554 0.094 0.000 2.864 175 T HA 0.731 5.060 4.350 -0.035 0.000 0.299 175 T C -0.542 174.257 174.700 0.165 0.000 1.166 175 T CA -0.733 61.444 62.100 0.128 0.000 1.007 175 T CB 1.511 70.477 68.868 0.163 0.000 1.219 175 T HN 0.801 nan 8.240 nan 0.000 0.506 176 S N -0.026 115.802 115.700 0.213 0.000 2.568 176 S HA 0.532 4.981 4.470 -0.035 0.000 0.302 176 S C 0.956 175.733 174.600 0.295 0.000 1.082 176 S CA -1.062 57.277 58.200 0.232 0.000 1.009 176 S CB 0.802 64.136 63.200 0.224 0.000 1.069 176 S HN 0.713 nan 8.310 nan 0.000 0.500 177 L N 2.374 123.740 121.223 0.238 0.000 2.456 177 L HA 0.132 4.451 4.340 -0.035 0.000 0.224 177 L C 0.565 177.612 176.870 0.295 0.000 1.148 177 L CA 0.815 55.787 54.840 0.221 0.000 0.825 177 L CB -0.290 41.764 42.059 -0.008 0.000 0.937 177 L HN 0.532 nan 8.230 nan 0.000 0.450 178 M N -2.013 117.686 119.600 0.165 0.000 2.667 178 M HA 0.232 4.690 4.480 -0.035 0.000 0.286 178 M C -0.450 175.608 176.300 -0.405 0.000 1.270 178 M CA -0.712 54.504 55.300 -0.140 0.000 0.826 178 M CB 1.487 34.033 32.600 -0.090 0.000 1.743 178 M HN -0.289 nan 8.290 nan 0.000 0.460 179 N N 2.287 120.485 118.700 -0.838 0.000 2.971 179 N HA 0.192 4.911 4.740 -0.035 0.000 0.294 179 N C -0.857 174.531 175.510 -0.203 0.000 1.210 179 N CA -0.136 52.589 53.050 -0.542 0.000 1.157 179 N CB -0.468 37.664 38.487 -0.592 0.000 1.450 179 N HN 0.526 nan 8.380 nan 0.000 0.527 180 V N 0.142 120.009 119.914 -0.079 0.000 2.999 180 V HA 0.071 4.170 4.120 -0.035 0.000 0.307 180 V C 1.455 177.527 176.094 -0.037 0.000 1.084 180 V CA -0.215 62.066 62.300 -0.033 0.000 1.155 180 V CB 0.571 32.414 31.823 0.033 0.000 0.975 180 V HN 0.325 nan 8.190 nan 0.000 0.490 181 S N 1.312 116.972 115.700 -0.067 0.000 2.355 181 S HA -0.206 4.242 4.470 -0.035 0.000 0.222 181 S C 1.728 176.247 174.600 -0.135 0.000 1.031 181 S CA 1.658 59.809 58.200 -0.082 0.000 0.993 181 S CB -0.583 62.569 63.200 -0.080 0.000 0.859 181 S HN 1.043 nan 8.310 nan 0.000 0.453 182 Q N 0.568 120.232 119.800 -0.225 0.000 2.268 182 Q HA -0.185 4.134 4.340 -0.035 0.000 0.213 182 Q C 0.493 176.033 176.000 -0.768 0.000 0.995 182 Q CA 1.853 57.349 55.803 -0.511 0.000 0.901 182 Q CB -0.290 28.091 28.738 -0.594 0.000 0.921 182 Q HN 0.591 nan 8.270 nan 0.000 0.421 183 F N -2.830 117.112 119.950 -0.014 0.000 2.899 183 F HA 0.505 5.016 4.527 -0.027 0.000 0.337 183 F C 1.179 176.965 175.800 -0.024 0.000 1.129 183 F CA -0.045 57.947 58.000 -0.013 0.000 1.128 183 F CB -0.124 38.874 39.000 -0.003 0.000 1.154 183 F HN 0.104 nan 8.300 nan 0.000 0.531 184 A N 0.122 122.989 122.820 0.079 0.000 2.067 184 A HA 0.233 4.531 4.320 -0.035 0.000 0.217 184 A C 2.390 179.986 177.584 0.019 0.000 1.156 184 A CA 1.404 53.460 52.037 0.031 0.000 0.683 184 A CB -0.983 18.007 19.000 -0.017 0.000 0.808 184 A HN 0.338 nan 8.150 nan 0.000 0.455 185 G N -0.262 108.548 108.800 0.016 0.000 2.650 185 G HA2 0.012 3.951 3.960 -0.035 0.000 0.214 185 G HA3 0.012 3.951 3.960 -0.035 0.000 0.214 185 G C 0.873 175.790 174.900 0.029 0.000 1.136 185 G CA -0.364 44.741 45.100 0.010 0.000 0.789 185 G HN 0.454 nan 8.290 nan 0.000 0.536 186 R N 0.443 120.977 120.500 0.056 0.000 2.641 186 R HA 0.152 4.470 4.340 -0.035 0.000 0.269 186 R C -1.618 174.699 176.300 0.028 0.000 1.074 186 R CA -1.419 54.714 56.100 0.056 0.000 1.133 186 R CB 0.594 30.943 30.300 0.081 0.000 1.029 186 R HN 0.033 nan 8.270 nan 0.000 0.488 187 P HA 0.035 nan 4.420 nan 0.000 0.233 187 P C 0.115 177.422 177.300 0.011 0.000 1.167 187 P CA 1.076 64.189 63.100 0.021 0.000 0.770 187 P CB 0.478 32.201 31.700 0.039 0.000 0.837 188 I N 0.827 121.393 120.570 -0.007 0.000 2.498 188 I HA 0.394 4.543 4.170 -0.035 0.000 0.290 188 I C -0.047 176.018 176.117 -0.087 0.000 1.032 188 I CA -1.270 60.005 61.300 -0.041 0.000 1.073 188 I CB 2.263 40.231 38.000 -0.054 0.000 1.251 188 I HN -0.208 nan 8.210 nan 0.000 0.426 189 I N 4.208 124.723 120.570 -0.093 0.000 2.569 189 I HA 0.366 4.515 4.170 -0.035 0.000 0.290 189 I C -0.109 175.905 176.117 -0.172 0.000 1.088 189 I CA -0.314 60.925 61.300 -0.101 0.000 1.047 189 I CB 2.334 40.320 38.000 -0.024 0.000 1.237 189 I HN 0.492 nan 8.210 nan 0.000 0.421 190 T N 5.892 120.272 114.554 -0.290 0.000 2.807 190 T HA 0.415 4.744 4.350 -0.035 0.000 0.279 190 T C -0.013 174.358 174.700 -0.548 0.000 0.993 190 T CA -0.767 61.022 62.100 -0.518 0.000 0.970 190 T CB 1.479 69.803 68.868 -0.907 0.000 0.950 190 T HN 0.313 nan 8.240 nan 0.000 0.441 191 K N 2.770 122.852 120.400 -0.530 0.000 2.300 191 K HA 0.353 4.651 4.320 -0.035 0.000 0.264 191 K C -0.925 175.331 176.600 -0.574 0.000 1.083 191 K CA -0.445 55.487 56.287 -0.592 0.000 0.958 191 K CB 0.252 32.517 32.500 -0.392 0.000 1.318 191 K HN 0.402 nan 8.250 nan 0.000 0.448 192 F N 2.842 122.558 119.950 -0.391 0.000 2.472 192 F HA 0.112 4.618 4.527 -0.034 0.000 0.364 192 F C 0.861 176.473 175.800 -0.315 0.000 1.090 192 F CA -0.439 57.370 58.000 -0.319 0.000 1.188 192 F CB 0.448 39.280 39.000 -0.280 0.000 1.105 192 F HN 0.113 nan 8.300 nan 0.000 0.536 193 K N 3.362 123.667 120.400 -0.159 0.000 2.339 193 K HA 0.459 4.758 4.320 -0.035 0.000 0.286 193 K C -0.815 175.737 176.600 -0.079 0.000 1.050 193 K CA -0.394 55.664 56.287 -0.382 0.000 0.956 193 K CB 1.245 33.203 32.500 -0.903 0.000 0.990 193 K HN 0.310 nan 8.250 nan 0.000 0.475 194 V N 2.411 122.397 119.914 0.119 0.000 2.483 194 V HA 0.353 4.452 4.120 -0.035 0.000 0.297 194 V C -0.135 176.161 176.094 0.337 0.000 1.027 194 V CA -0.997 61.420 62.300 0.195 0.000 0.855 194 V CB 1.576 33.479 31.823 0.134 0.000 0.995 194 V HN 0.913 nan 8.190 nan 0.000 0.424 195 A N 3.952 126.930 122.820 0.264 0.000 2.316 195 A HA 0.522 4.821 4.320 -0.035 0.000 0.284 195 A C 0.301 177.957 177.584 0.121 0.000 1.115 195 A CA -0.493 51.657 52.037 0.189 0.000 0.812 195 A CB 0.286 19.371 19.000 0.141 0.000 1.064 195 A HN 0.899 nan 8.150 nan 0.000 0.489 196 K N 0.729 121.171 120.400 0.070 0.000 2.441 196 K HA 0.166 4.465 4.320 -0.035 0.000 0.273 196 K C 1.180 177.824 176.600 0.073 0.000 1.090 196 K CA 1.515 57.848 56.287 0.076 0.000 1.158 196 K CB -0.481 32.039 32.500 0.034 0.000 0.847 196 K HN 1.622 nan 8.250 nan 0.000 0.483 197 G N 2.264 111.119 108.800 0.091 0.000 2.259 197 G HA2 -0.252 3.687 3.960 -0.035 0.000 0.217 197 G HA3 -0.252 3.687 3.960 -0.035 0.000 0.217 197 G C -0.052 174.893 174.900 0.075 0.000 1.001 197 G CA 0.040 45.184 45.100 0.073 0.000 0.627 197 G HN 0.689 nan 8.290 nan 0.000 0.501 198 S N 1.318 117.068 115.700 0.084 0.000 2.559 198 S HA 0.345 4.794 4.470 -0.035 0.000 0.282 198 S C 0.507 175.156 174.600 0.082 0.000 1.336 198 S CA 0.265 58.507 58.200 0.071 0.000 1.037 198 S CB 0.801 64.046 63.200 0.074 0.000 0.853 198 S HN 0.543 nan 8.310 nan 0.000 0.523 199 K N 1.349 121.779 120.400 0.050 0.000 2.298 199 K HA 0.566 4.865 4.320 -0.035 0.000 0.280 199 K C -0.368 176.298 176.600 0.109 0.000 1.032 199 K CA -0.125 56.215 56.287 0.089 0.000 0.958 199 K CB 0.836 33.340 32.500 0.007 0.000 0.978 199 K HN 0.714 nan 8.250 nan 0.000 0.472 200 A N 1.605 124.584 122.820 0.264 0.000 2.540 200 A HA 0.478 4.776 4.320 -0.035 0.000 0.315 200 A C -0.856 176.917 177.584 0.314 0.000 1.037 200 A CA -0.639 51.570 52.037 0.288 0.000 0.940 200 A CB 0.926 20.064 19.000 0.231 0.000 1.262 200 A HN 0.733 nan 8.150 nan 0.000 0.377 201 G N 0.701 109.705 108.800 0.339 0.000 2.609 201 G HA2 0.539 4.478 3.960 -0.035 0.000 0.308 201 G HA3 0.539 4.478 3.960 -0.035 0.000 0.308 201 G C -1.098 174.037 174.900 0.392 0.000 1.369 201 G CA -0.548 44.709 45.100 0.262 0.000 0.958 201 G HN 0.954 nan 8.290 nan 0.000 0.499 202 Y N 4.098 124.650 120.300 0.419 0.000 2.584 202 Y HA 0.293 4.820 4.550 -0.039 0.000 0.351 202 Y C 1.510 177.533 175.900 0.205 0.000 1.030 202 Y CA -0.611 57.659 58.100 0.284 0.000 1.332 202 Y CB 0.652 39.250 38.460 0.231 0.000 1.148 202 Y HN 0.522 nan 8.280 nan 0.000 0.528 203 I N -0.146 120.337 120.570 -0.144 0.000 4.018 203 I HA 0.190 4.339 4.170 -0.035 0.000 0.337 203 I C 0.753 176.704 176.117 -0.276 0.000 1.327 203 I CA 0.016 61.242 61.300 -0.123 0.000 1.100 203 I CB 0.279 38.265 38.000 -0.023 0.000 1.025 203 I HN 0.320 nan 8.210 nan 0.000 0.396 204 D N 3.442 123.540 120.400 -0.504 0.000 2.133 204 D HA -0.141 4.477 4.640 -0.035 0.000 0.195 204 D C -0.611 175.508 176.300 -0.303 0.000 0.997 204 D CA 1.759 55.529 54.000 -0.383 0.000 0.840 204 D CB -1.532 39.000 40.800 -0.447 0.000 0.947 204 D HN 0.380 nan 8.370 nan 0.000 0.452 205 P HA -0.057 nan 4.420 nan 0.000 0.223 205 P C 1.033 178.137 177.300 -0.327 0.000 1.144 205 P CA 0.894 63.734 63.100 -0.433 0.000 0.783 205 P CB 0.019 31.167 31.700 -0.919 0.000 0.771 206 I N -3.122 117.294 120.570 -0.257 0.000 2.867 206 I HA 0.056 4.204 4.170 -0.035 0.000 0.265 206 I C 0.952 177.031 176.117 -0.063 0.000 1.162 206 I CA 0.439 61.679 61.300 -0.100 0.000 1.471 206 I CB 0.128 38.115 38.000 -0.021 0.000 1.123 206 I HN -0.134 nan 8.210 nan 0.000 0.440 207 S N -0.204 115.450 115.700 -0.078 0.000 2.546 207 S HA 0.651 5.100 4.470 -0.035 0.000 0.272 207 S C 0.139 174.679 174.600 -0.101 0.000 1.140 207 S CA -0.277 57.892 58.200 -0.050 0.000 0.920 207 S CB 1.856 65.095 63.200 0.065 0.000 1.083 207 S HN 0.143 nan 8.310 nan 0.000 0.476 208 A N 3.318 126.011 122.820 -0.212 0.000 2.218 208 A HA 0.298 4.597 4.320 -0.035 0.000 0.209 208 A C 0.934 178.394 177.584 -0.207 0.000 1.168 208 A CA 0.337 52.231 52.037 -0.238 0.000 0.804 208 A CB -0.548 18.266 19.000 -0.310 0.000 0.834 208 A HN 0.726 nan 8.150 nan 0.000 0.482 209 F N 0.662 120.597 119.950 -0.024 0.000 2.325 209 F HA 0.211 4.716 4.527 -0.038 0.000 0.299 209 F C 1.788 177.589 175.800 0.001 0.000 1.090 209 F CA -0.099 57.893 58.000 -0.013 0.000 1.392 209 F CB -0.638 38.351 39.000 -0.019 0.000 1.053 209 F HN 0.188 nan 8.300 nan 0.000 0.521 210 A N 0.482 123.395 122.820 0.155 0.000 2.483 210 A HA 0.450 4.748 4.320 -0.035 0.000 0.238 210 A C 1.079 178.714 177.584 0.085 0.000 1.070 210 A CA 0.228 52.325 52.037 0.100 0.000 0.770 210 A CB -0.497 18.517 19.000 0.023 0.000 1.008 210 A HN 0.311 nan 8.150 nan 0.000 0.497 211 G N -0.430 108.448 108.800 0.129 0.000 2.616 211 G HA2 0.552 4.491 3.960 -0.035 0.000 0.268 211 G HA3 0.552 4.491 3.960 -0.035 0.000 0.268 211 G C 0.519 175.471 174.900 0.087 0.000 1.213 211 G CA -0.027 45.175 45.100 0.169 0.000 0.926 211 G HN 1.720 nan 8.290 nan 0.000 0.523 212 A N -0.039 122.830 122.820 0.082 0.000 2.540 212 A HA 0.348 4.647 4.320 -0.035 0.000 0.264 212 A C 1.156 178.783 177.584 0.072 0.000 1.080 212 A CA 0.318 52.384 52.037 0.048 0.000 0.776 212 A CB -0.902 18.116 19.000 0.029 0.000 1.011 212 A HN 1.502 nan 8.150 nan 0.000 0.514 213 L N -0.076 121.171 121.223 0.039 0.000 3.717 213 L HA -0.189 4.130 4.340 -0.035 0.000 0.411 213 L C 0.563 177.494 176.870 0.101 0.000 1.233 213 L CA 0.748 55.655 54.840 0.113 0.000 0.917 213 L CB -1.848 40.306 42.059 0.158 0.000 1.902 213 L HN 0.968 nan 8.230 nan 0.000 0.894 214 E N 1.309 121.502 120.200 -0.012 0.000 2.366 214 E HA 0.231 4.560 4.350 -0.035 0.000 0.266 214 E C 0.133 176.779 176.600 0.077 0.000 1.015 214 E CA -0.128 56.300 56.400 0.046 0.000 0.906 214 E CB 0.570 30.289 29.700 0.033 0.000 0.979 214 E HN 0.128 nan 8.360 nan 0.000 0.443 215 M N 5.360 125.067 119.600 0.178 0.000 2.167 215 M HA 0.285 4.744 4.480 -0.035 0.000 0.333 215 M C -0.956 175.457 176.300 0.189 0.000 1.030 215 M CA -0.964 54.477 55.300 0.235 0.000 0.963 215 M CB 1.075 33.844 32.600 0.281 0.000 1.589 215 M HN 0.541 nan 8.290 nan 0.000 0.431 216 L N 5.019 126.367 121.223 0.208 0.000 2.289 216 L HA 0.608 4.927 4.340 -0.035 0.000 0.285 216 L C -1.165 175.861 176.870 0.261 0.000 1.049 216 L CA -0.142 54.823 54.840 0.207 0.000 0.804 216 L CB 0.844 43.008 42.059 0.176 0.000 1.195 216 L HN 0.619 nan 8.230 nan 0.000 0.428 217 L N 6.413 127.691 121.223 0.091 0.000 2.331 217 L HA 0.624 4.942 4.340 -0.035 0.000 0.275 217 L C -2.053 174.655 176.870 -0.270 0.000 1.022 217 L CA -2.101 52.673 54.840 -0.110 0.000 0.812 217 L CB 1.543 43.504 42.059 -0.164 0.000 1.257 217 L HN 0.483 nan 8.230 nan 0.000 0.435 218 P HA 0.064 nan 4.420 nan 0.000 0.271 218 P C -0.979 176.157 177.300 -0.272 0.000 1.233 218 P CA -0.426 62.269 63.100 -0.675 0.000 0.789 218 P CB 0.390 31.638 31.700 -0.754 0.000 0.951 219 R N -0.011 120.290 120.500 -0.332 0.000 2.649 219 R HA 0.175 4.494 4.340 -0.035 0.000 0.270 219 R C 0.049 176.279 176.300 -0.117 0.000 1.105 219 R CA -0.345 55.512 56.100 -0.404 0.000 1.193 219 R CB -0.624 29.236 30.300 -0.732 0.000 1.120 219 R HN 0.517 nan 8.270 nan 0.000 0.561 220 H N -1.462 117.505 119.070 -0.172 0.000 2.791 220 H HA -0.161 4.374 4.556 -0.035 0.000 0.302 220 H C -1.118 174.121 175.328 -0.147 0.000 1.198 220 H CA 0.980 56.948 56.048 -0.133 0.000 1.145 220 H CB -1.179 28.545 29.762 -0.064 0.000 1.385 220 H HN 0.623 nan 8.280 nan 0.000 0.409 221 S N -0.292 115.307 115.700 -0.168 0.000 2.632 221 S HA 0.563 5.012 4.470 -0.035 0.000 0.271 221 S C 0.376 174.875 174.600 -0.167 0.000 1.260 221 S CA -0.088 58.029 58.200 -0.139 0.000 1.010 221 S CB 1.766 64.891 63.200 -0.125 0.000 0.965 221 S HN 0.381 nan 8.310 nan 0.000 0.534 222 T N 2.645 117.134 114.554 -0.108 0.000 2.848 222 T HA 0.600 4.929 4.350 -0.035 0.000 0.285 222 T C -1.427 173.282 174.700 0.015 0.000 0.995 222 T CA -0.451 61.569 62.100 -0.134 0.000 0.970 222 T CB 0.618 69.408 68.868 -0.130 0.000 0.976 222 T HN 0.552 nan 8.240 nan 0.000 0.441 223 Y N 0.218 120.510 120.300 -0.014 0.000 2.545 223 Y HA 0.740 5.270 4.550 -0.033 0.000 0.348 223 Y C -0.726 175.238 175.900 0.107 0.000 1.002 223 Y CA -1.488 56.652 58.100 0.065 0.000 1.039 223 Y CB 1.058 39.596 38.460 0.130 0.000 1.271 223 Y HN 0.695 nan 8.280 nan 0.000 0.467 224 H N 3.497 122.699 119.070 0.220 0.000 2.581 224 H HA 0.454 4.989 4.556 -0.036 0.000 0.308 224 H C -0.647 174.786 175.328 0.174 0.000 1.040 224 H CA -0.815 55.310 56.048 0.128 0.000 1.231 224 H CB 0.643 30.450 29.762 0.075 0.000 1.396 224 H HN 0.717 nan 8.280 nan 0.000 0.467 225 I N 5.499 126.004 120.570 -0.108 0.000 2.576 225 I HA -0.083 4.065 4.170 -0.035 0.000 0.288 225 I C 0.461 176.545 176.117 -0.055 0.000 1.126 225 I CA 0.335 61.623 61.300 -0.019 0.000 1.362 225 I CB 0.413 38.416 38.000 0.006 0.000 1.419 225 I HN 0.795 nan 8.210 nan 0.000 0.533 226 D N 4.190 124.651 120.400 0.102 0.000 2.120 226 D HA -0.030 4.589 4.640 -0.035 0.000 0.202 226 D C 0.462 176.802 176.300 0.066 0.000 0.972 226 D CA 1.403 55.489 54.000 0.143 0.000 0.837 226 D CB 0.427 41.298 40.800 0.118 0.000 0.989 226 D HN 0.618 nan 8.370 nan 0.000 0.469 227 D N -1.562 118.858 120.400 0.034 0.000 2.602 227 D HA 0.416 5.035 4.640 -0.035 0.000 0.236 227 D C -1.376 174.943 176.300 0.031 0.000 1.209 227 D CA -0.496 53.524 54.000 0.032 0.000 0.831 227 D CB 2.173 42.993 40.800 0.033 0.000 1.478 227 D HN -0.275 nan 8.370 nan 0.000 0.438 228 M N 1.987 121.624 119.600 0.061 0.000 2.326 228 M HA 0.509 4.968 4.480 -0.035 0.000 0.292 228 M C -0.992 175.460 176.300 0.253 0.000 1.081 228 M CA -0.696 54.676 55.300 0.121 0.000 0.919 228 M CB 2.524 35.164 32.600 0.068 0.000 1.634 228 M HN 0.406 nan 8.290 nan 0.000 0.451 229 R N 2.213 122.871 120.500 0.263 0.000 2.739 229 R HA 0.812 5.131 4.340 -0.035 0.000 0.271 229 R C -2.048 174.240 176.300 -0.020 0.000 1.010 229 R CA -0.998 55.226 56.100 0.208 0.000 0.897 229 R CB 1.624 31.975 30.300 0.086 0.000 1.236 229 R HN 0.653 nan 8.270 nan 0.000 0.466 230 L N 2.106 123.153 121.223 -0.294 0.000 2.334 230 L HA 0.343 4.662 4.340 -0.035 0.000 0.277 230 L C 0.626 177.387 176.870 -0.182 0.000 1.075 230 L CA -0.505 54.101 54.840 -0.390 0.000 0.804 230 L CB 1.884 43.596 42.059 -0.578 0.000 1.174 230 L HN 0.975 nan 8.230 nan 0.000 0.438 231 S N 0.702 116.319 115.700 -0.138 0.000 2.626 231 S HA 0.115 4.563 4.470 -0.035 0.000 0.257 231 S C 1.219 175.773 174.600 -0.076 0.000 1.288 231 S CA -0.167 57.984 58.200 -0.081 0.000 0.980 231 S CB 1.036 64.200 63.200 -0.060 0.000 0.975 231 S HN 0.688 nan 8.310 nan 0.000 0.577 232 S N 1.464 117.133 115.700 -0.051 0.000 2.344 232 S HA -0.172 4.277 4.470 -0.035 0.000 0.217 232 S C 1.193 175.766 174.600 -0.044 0.000 1.033 232 S CA 1.125 59.299 58.200 -0.042 0.000 1.017 232 S CB -1.194 61.988 63.200 -0.030 0.000 0.941 232 S HN 0.951 nan 8.310 nan 0.000 0.430 233 D N 2.020 122.395 120.400 -0.040 0.000 2.403 233 D HA 0.153 4.772 4.640 -0.035 0.000 0.260 233 D C 1.216 177.488 176.300 -0.046 0.000 1.243 233 D CA 0.527 54.505 54.000 -0.037 0.000 0.918 233 D CB -1.483 39.300 40.800 -0.029 0.000 0.939 233 D HN 0.558 nan 8.370 nan 0.000 0.507 234 G N 0.773 109.533 108.800 -0.066 0.000 2.393 234 G HA2 -0.390 3.548 3.960 -0.035 0.000 0.304 234 G HA3 -0.390 3.548 3.960 -0.035 0.000 0.304 234 G C 0.977 175.834 174.900 -0.071 0.000 0.977 234 G CA 0.831 45.880 45.100 -0.085 0.000 0.803 234 G HN 0.503 nan 8.290 nan 0.000 0.511 235 K N -1.051 119.316 120.400 -0.055 0.000 2.374 235 K HA 0.157 4.456 4.320 -0.035 0.000 0.202 235 K C 0.854 177.437 176.600 -0.028 0.000 1.040 235 K CA 0.221 56.488 56.287 -0.033 0.000 1.085 235 K CB 0.612 33.098 32.500 -0.022 0.000 0.873 235 K HN 0.542 nan 8.250 nan 0.000 0.539 236 Q N 0.478 120.249 119.800 -0.047 0.000 2.379 236 Q HA 0.452 4.771 4.340 -0.035 0.000 0.278 236 Q C -1.114 174.854 176.000 -0.054 0.000 1.068 236 Q CA -0.599 55.183 55.803 -0.035 0.000 0.816 236 Q CB 2.839 31.561 28.738 -0.027 0.000 1.387 236 Q HN 0.029 nan 8.270 nan 0.000 0.413 237 I N 2.324 122.886 120.570 -0.014 0.000 2.359 237 I HA 0.378 4.526 4.170 -0.035 0.000 0.294 237 I C -0.508 175.615 176.117 0.011 0.000 0.987 237 I CA -0.849 60.466 61.300 0.025 0.000 1.225 237 I CB 1.121 39.196 38.000 0.125 0.000 1.366 237 I HN 0.373 nan 8.210 nan 0.000 0.466 238 I N 7.341 127.922 120.570 0.020 0.000 2.354 238 I HA 0.413 4.561 4.170 -0.035 0.000 0.286 238 I C -0.008 176.106 176.117 -0.006 0.000 1.007 238 I CA -0.329 60.967 61.300 -0.007 0.000 1.167 238 I CB 1.160 39.157 38.000 -0.005 0.000 1.320 238 I HN 0.405 nan 8.210 nan 0.000 0.458 239 I N 5.512 126.043 120.570 -0.067 0.000 2.392 239 I HA 0.335 4.483 4.170 -0.035 0.000 0.295 239 I C 0.228 176.250 176.117 -0.157 0.000 0.985 239 I CA -0.294 60.952 61.300 -0.090 0.000 1.221 239 I CB 1.805 39.732 38.000 -0.123 0.000 1.366 239 I HN 0.439 nan 8.210 nan 0.000 0.467 240 T N 5.175 119.662 114.554 -0.110 0.000 2.797 240 T HA 0.742 5.071 4.350 -0.035 0.000 0.279 240 T C -0.364 174.282 174.700 -0.090 0.000 0.991 240 T CA -0.594 61.426 62.100 -0.134 0.000 0.979 240 T CB 1.659 70.481 68.868 -0.078 0.000 0.943 240 T HN 0.719 nan 8.240 nan 0.000 0.444 241 A N 2.275 125.026 122.820 -0.114 0.000 2.515 241 A HA 0.778 5.077 4.320 -0.035 0.000 0.298 241 A C -0.279 177.353 177.584 0.081 0.000 1.059 241 A CA -0.810 51.255 52.037 0.047 0.000 0.698 241 A CB 1.610 20.657 19.000 0.077 0.000 1.289 241 A HN 0.618 nan 8.150 nan 0.000 0.404 242 T N 2.440 117.095 114.554 0.168 0.000 2.756 242 T HA 0.450 4.779 4.350 -0.035 0.000 0.290 242 T C -0.007 174.802 174.700 0.182 0.000 0.985 242 T CA -0.066 62.100 62.100 0.110 0.000 0.955 242 T CB 0.370 69.286 68.868 0.080 0.000 0.930 242 T HN 0.655 nan 8.240 nan 0.000 0.451 243 M N 4.594 124.272 119.600 0.130 0.000 2.233 243 M HA 0.408 4.867 4.480 -0.035 0.000 0.350 243 M C 0.366 176.712 176.300 0.076 0.000 1.176 243 M CA 0.587 55.939 55.300 0.087 0.000 1.150 243 M CB 0.330 32.904 32.600 -0.042 0.000 1.530 243 M HN 0.686 nan 8.290 nan 0.000 0.459 244 M N 1.745 121.381 119.600 0.061 0.000 2.979 244 M HA 0.561 5.020 4.480 -0.035 0.000 0.221 244 M C 0.608 176.920 176.300 0.019 0.000 1.769 244 M CA 0.324 55.652 55.300 0.046 0.000 1.260 244 M CB 0.919 33.549 32.600 0.050 0.000 1.227 244 M HN 0.791 nan 8.290 nan 0.000 0.587 245 G N -0.287 108.511 108.800 -0.003 0.000 2.328 245 G HA2 0.164 4.102 3.960 -0.035 0.000 0.299 245 G HA3 0.164 4.102 3.960 -0.035 0.000 0.299 245 G C -0.149 174.741 174.900 -0.017 0.000 1.435 245 G CA -0.029 45.063 45.100 -0.013 0.000 0.865 245 G HN 0.181 nan 8.290 nan 0.000 0.601 246 T N -2.193 112.357 114.554 -0.007 0.000 3.100 246 T HA 0.613 4.941 4.350 -0.035 0.000 0.253 246 T C 1.006 175.764 174.700 0.096 0.000 1.118 246 T CA 1.634 63.754 62.100 0.034 0.000 1.058 246 T CB 0.271 69.141 68.868 0.004 0.000 0.953 246 T HN 1.812 nan 8.240 nan 0.000 0.515 247 A N 0.000 122.851 122.820 0.052 0.000 2.254 247 A HA 0.000 4.299 4.320 -0.035 0.000 0.244 247 A CA 0.000 52.066 52.037 0.049 0.000 0.836 247 A CB 0.000 19.015 19.000 0.024 0.000 0.831 247 A HN 0.000 nan 8.150 nan 0.000 0.486