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 3h3d_1_X DATA FIRST_RESID 1 DATA SEQUENCE MSRLLEDFRN QRYPNLQLRD LANHIVEFSQ DQHGSRFIQQ KLERATAAEK DATA SEQUENCE QMVFSEILAA AYSLMTDVFG NYVIQKFFEF GTPEQKNTLG MQVKGHVLQL DATA SEQUENCE ALQMYGCRVI QKALESISPE QQQEIVHELD GHVLKCVKDQ NGNHVVQKCI DATA SEQUENCE ECVDPVALQF IINAFKGQVY SLSTHPYGCR VIQRILEHCT AEQTTPILDE DATA SEQUENCE LHEHTEQLIQ DQYGNYVIQH VLEHGKQEDK SILINSVRGK VLVLSQHKFA DATA SEQUENCE SNVVEKCVTH ATRGERTGLI DEVCTFNDNA LHVMMKDQYA NYVVQKMIDV DATA SEQUENCE SEPTQLKKLM TKI 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.333 176.300 0.055 0.000 1.140 1 M CA 0.000 55.319 55.300 0.033 0.000 0.988 1 M CB 0.000 32.611 32.600 0.018 0.000 1.302 2 S N 3.617 119.371 115.700 0.090 0.000 2.569 2 S HA 0.287 4.757 4.470 -0.000 0.000 0.274 2 S C 0.752 175.425 174.600 0.121 0.000 1.353 2 S CA 0.123 58.410 58.200 0.144 0.000 1.023 2 S CB 1.087 64.460 63.200 0.288 0.000 0.876 2 S HN 0.933 nan 8.310 nan 0.000 0.540 3 R N 0.436 121.009 120.500 0.122 0.000 2.070 3 R HA -0.024 4.316 4.340 -0.000 0.000 0.233 3 R C 2.242 178.617 176.300 0.126 0.000 1.137 3 R CA 1.198 57.358 56.100 0.099 0.000 0.945 3 R CB -0.949 29.404 30.300 0.088 0.000 0.845 3 R HN 0.566 nan 8.270 nan 0.000 0.430 4 L N 1.034 122.328 121.223 0.119 0.000 2.089 4 L HA -0.157 4.183 4.340 -0.000 0.000 0.213 4 L C 1.865 178.903 176.870 0.280 0.000 1.079 4 L CA 1.615 56.536 54.840 0.136 0.000 0.758 4 L CB -0.534 41.419 42.059 -0.177 0.000 0.891 4 L HN 0.235 nan 8.230 nan 0.000 0.433 5 L N -0.981 120.350 121.223 0.179 0.000 2.162 5 L HA -0.048 4.292 4.340 -0.000 0.000 0.205 5 L C 2.398 179.277 176.870 0.016 0.000 1.086 5 L CA 1.516 56.306 54.840 -0.083 0.000 0.778 5 L CB -0.565 41.291 42.059 -0.339 0.000 0.928 5 L HN 0.379 nan 8.230 nan 0.000 0.446 6 E N -0.393 119.832 120.200 0.041 0.000 2.058 6 E HA -0.258 4.092 4.350 -0.000 0.000 0.194 6 E C 1.572 178.188 176.600 0.026 0.000 0.997 6 E CA 1.820 58.235 56.400 0.024 0.000 0.801 6 E CB 0.037 29.753 29.700 0.026 0.000 0.746 6 E HN 0.543 nan 8.360 nan 0.000 0.450 7 D N -0.294 120.153 120.400 0.079 0.000 2.149 7 D HA -0.148 4.492 4.640 -0.000 0.000 0.201 7 D C 1.666 177.993 176.300 0.045 0.000 0.972 7 D CA 0.568 54.586 54.000 0.029 0.000 0.835 7 D CB -0.416 40.412 40.800 0.047 0.000 0.966 7 D HN 0.209 nan 8.370 nan 0.000 0.476 8 F N 2.249 122.250 119.950 0.085 0.000 2.091 8 F HA -0.187 4.340 4.527 -0.000 0.000 0.299 8 F C 2.212 177.969 175.800 -0.071 0.000 1.103 8 F CA 1.564 59.603 58.000 0.066 0.000 1.228 8 F CB 0.023 39.098 39.000 0.125 0.000 0.984 8 F HN -0.208 nan 8.300 nan 0.000 0.477 9 R N -0.051 120.365 120.500 -0.140 0.000 2.115 9 R HA -0.088 4.252 4.340 -0.000 0.000 0.226 9 R C 1.456 177.589 176.300 -0.278 0.000 1.100 9 R CA 1.083 57.019 56.100 -0.273 0.000 0.980 9 R CB -0.507 29.740 30.300 -0.090 0.000 0.875 9 R HN 0.289 nan 8.270 nan 0.000 0.445 10 N N 1.378 119.961 118.700 -0.195 0.000 2.571 10 N HA -0.080 4.660 4.740 -0.000 0.000 0.189 10 N C -0.252 175.122 175.510 -0.227 0.000 1.154 10 N CA 0.510 53.451 53.050 -0.182 0.000 0.907 10 N CB 0.236 38.644 38.487 -0.132 0.000 0.977 10 N HN 0.214 nan 8.380 nan 0.000 0.449 11 Q N -1.464 118.154 119.800 -0.303 0.000 2.502 11 Q HA -0.241 4.099 4.340 -0.000 0.000 0.273 11 Q C 0.935 176.775 176.000 -0.267 0.000 1.127 11 Q CA 0.487 56.107 55.803 -0.304 0.000 0.952 11 Q CB -1.557 27.023 28.738 -0.264 0.000 1.333 11 Q HN 0.315 nan 8.270 nan 0.000 0.494 12 R N 0.283 120.577 120.500 -0.343 0.000 2.120 12 R HA -0.087 4.253 4.340 -0.000 0.000 0.234 12 R C -0.104 175.818 176.300 -0.630 0.000 1.123 12 R CA 1.399 57.171 56.100 -0.547 0.000 0.975 12 R CB 0.237 30.068 30.300 -0.782 0.000 0.866 12 R HN 0.410 nan 8.270 nan 0.000 0.446 13 Y N 0.181 120.458 120.300 -0.038 0.000 2.863 13 Y HA 0.320 4.870 4.550 -0.000 0.000 0.348 13 Y C -1.673 174.227 175.900 0.001 0.000 1.028 13 Y CA -2.265 55.831 58.100 -0.007 0.000 1.213 13 Y CB 1.447 39.916 38.460 0.015 0.000 1.120 13 Y HN 0.082 nan 8.280 nan 0.000 0.598 14 P HA -0.105 nan 4.420 nan 0.000 0.228 14 P C -0.044 177.332 177.300 0.126 0.000 1.151 14 P CA 1.296 64.442 63.100 0.076 0.000 0.770 14 P CB 0.526 32.243 31.700 0.028 0.000 0.786 15 N N -0.906 117.882 118.700 0.148 0.000 2.241 15 N HA 0.090 4.830 4.740 -0.000 0.000 0.238 15 N C 0.299 175.898 175.510 0.149 0.000 1.244 15 N CA -0.491 52.643 53.050 0.139 0.000 0.880 15 N CB 0.269 38.812 38.487 0.093 0.000 1.179 15 N HN 0.071 nan 8.380 nan 0.000 0.513 16 L N 2.067 123.386 121.223 0.160 0.000 2.605 16 L HA -0.109 4.231 4.340 -0.000 0.000 0.296 16 L C 0.111 177.137 176.870 0.261 0.000 1.255 16 L CA 1.217 56.091 54.840 0.058 0.000 0.879 16 L CB 0.314 42.272 42.059 -0.169 0.000 1.124 16 L HN 0.096 nan 8.230 nan 0.000 0.507 17 Q N 2.686 122.598 119.800 0.186 0.000 2.433 17 Q HA 0.226 4.566 4.340 -0.000 0.000 0.279 17 Q C 0.486 176.598 176.000 0.186 0.000 1.105 17 Q CA -0.840 55.093 55.803 0.217 0.000 0.815 17 Q CB 1.579 30.355 28.738 0.063 0.000 1.403 17 Q HN 0.602 nan 8.270 nan 0.000 0.435 18 L N 2.307 123.591 121.223 0.102 0.000 2.079 18 L HA -0.173 4.167 4.340 -0.000 0.000 0.210 18 L C 2.192 179.055 176.870 -0.012 0.000 1.081 18 L CA 2.014 56.878 54.840 0.041 0.000 0.752 18 L CB -0.416 41.610 42.059 -0.055 0.000 0.896 18 L HN 0.665 nan 8.230 nan 0.000 0.433 19 R N -1.368 119.118 120.500 -0.022 0.000 2.193 19 R HA -0.129 4.211 4.340 -0.000 0.000 0.229 19 R C 1.101 177.355 176.300 -0.077 0.000 1.110 19 R CA 1.467 57.542 56.100 -0.040 0.000 0.988 19 R CB -0.843 29.439 30.300 -0.031 0.000 0.871 19 R HN 0.331 nan 8.270 nan 0.000 0.458 20 D N 1.178 121.508 120.400 -0.116 0.000 2.347 20 D HA -0.012 4.628 4.640 -0.000 0.000 0.215 20 D C 1.593 177.730 176.300 -0.272 0.000 0.976 20 D CA 0.687 54.565 54.000 -0.203 0.000 0.884 20 D CB 0.135 40.771 40.800 -0.273 0.000 0.915 20 D HN 0.322 nan 8.370 nan 0.000 0.526 21 L N 0.568 121.639 121.223 -0.255 0.000 2.592 21 L HA 0.246 4.586 4.340 -0.000 0.000 0.227 21 L C 0.909 177.716 176.870 -0.105 0.000 1.127 21 L CA -0.394 54.246 54.840 -0.333 0.000 0.884 21 L CB -0.158 41.629 42.059 -0.452 0.000 1.065 21 L HN -0.149 nan 8.230 nan 0.000 0.457 22 A N 0.766 123.560 122.820 -0.043 0.000 2.565 22 A HA -0.010 4.310 4.320 -0.000 0.000 0.237 22 A C 1.057 178.705 177.584 0.107 0.000 1.053 22 A CA 0.341 52.388 52.037 0.017 0.000 0.755 22 A CB -0.070 18.933 19.000 0.005 0.000 0.980 22 A HN 0.657 nan 8.150 nan 0.000 0.506 23 N N 0.208 118.924 118.700 0.027 0.000 2.900 23 N HA -0.182 4.558 4.740 -0.000 0.000 0.240 23 N C 0.272 175.637 175.510 -0.242 0.000 0.953 23 N CA 1.919 54.927 53.050 -0.070 0.000 0.950 23 N CB -1.076 37.365 38.487 -0.076 0.000 1.102 23 N HN 0.923 nan 8.380 nan 0.000 0.593 24 H N -0.794 118.254 119.070 -0.038 0.000 2.923 24 H HA 0.254 4.810 4.556 -0.000 0.000 0.268 24 H C 1.583 176.940 175.328 0.047 0.000 1.148 24 H CA -0.530 55.534 56.048 0.027 0.000 1.146 24 H CB 0.721 30.486 29.762 0.005 0.000 1.607 24 H HN 0.074 nan 8.280 nan 0.000 0.566 25 I N 0.863 121.466 120.570 0.056 0.000 2.179 25 I HA -0.203 3.967 4.170 -0.000 0.000 0.242 25 I C 2.405 178.583 176.117 0.103 0.000 1.088 25 I CA 0.948 62.278 61.300 0.049 0.000 1.357 25 I CB -0.615 37.390 38.000 0.008 0.000 1.051 25 I HN 0.035 nan 8.210 nan 0.000 0.409 26 V N 0.847 120.796 119.914 0.058 0.000 2.392 26 V HA -0.268 3.852 4.120 -0.000 0.000 0.249 26 V C 2.513 178.664 176.094 0.095 0.000 1.059 26 V CA 2.057 64.386 62.300 0.049 0.000 1.051 26 V CB -0.673 31.151 31.823 0.001 0.000 0.658 26 V HN 0.498 nan 8.190 nan 0.000 0.455 27 E N -0.834 119.450 120.200 0.140 0.000 2.170 27 E HA -0.139 4.211 4.350 -0.000 0.000 0.191 27 E C 2.066 178.767 176.600 0.167 0.000 0.981 27 E CA 0.779 57.262 56.400 0.138 0.000 0.830 27 E CB -0.050 29.733 29.700 0.139 0.000 0.775 27 E HN 0.550 nan 8.360 nan 0.000 0.470 28 F N 1.032 121.005 119.950 0.039 0.000 2.293 28 F HA -0.029 4.498 4.527 -0.000 0.000 0.297 28 F C 2.557 178.382 175.800 0.041 0.000 1.089 28 F CA 1.013 59.022 58.000 0.015 0.000 1.377 28 F CB 0.038 39.020 39.000 -0.031 0.000 1.051 28 F HN -0.013 nan 8.300 nan 0.000 0.511 29 S N -0.633 115.213 115.700 0.243 0.000 2.419 29 S HA -0.210 4.260 4.470 -0.000 0.000 0.233 29 S C 1.583 176.290 174.600 0.178 0.000 1.016 29 S CA 1.047 59.356 58.200 0.182 0.000 0.974 29 S CB -0.375 62.907 63.200 0.136 0.000 0.786 29 S HN 0.496 nan 8.310 nan 0.000 0.492 30 Q N 0.360 120.252 119.800 0.153 0.000 2.280 30 Q HA 0.203 4.543 4.340 -0.000 0.000 0.201 30 Q C -0.328 175.823 176.000 0.252 0.000 0.890 30 Q CA -0.026 55.885 55.803 0.180 0.000 0.947 30 Q CB 0.231 29.025 28.738 0.093 0.000 1.081 30 Q HN 0.442 nan 8.270 nan 0.000 0.502 31 D N -0.320 120.155 120.400 0.125 0.000 2.185 31 D HA 0.017 4.657 4.640 -0.000 0.000 0.247 31 D C 0.749 176.844 176.300 -0.343 0.000 1.027 31 D CA -0.306 53.681 54.000 -0.022 0.000 0.861 31 D CB 1.382 42.117 40.800 -0.107 0.000 1.202 31 D HN -0.095 nan 8.370 nan 0.000 0.453 32 Q N 1.726 121.076 119.800 -0.750 0.000 2.030 32 Q HA -0.257 4.083 4.340 -0.000 0.000 0.204 32 Q C 1.080 176.555 176.000 -0.875 0.000 0.986 32 Q CA 1.610 56.526 55.803 -1.480 0.000 0.843 32 Q CB 0.042 28.072 28.738 -1.180 0.000 0.904 32 Q HN 0.652 nan 8.270 nan 0.000 0.420 33 H N -1.303 117.645 119.070 -0.203 0.000 2.403 33 H HA 0.024 4.580 4.556 -0.000 0.000 0.298 33 H C 2.028 177.532 175.328 0.294 0.000 1.059 33 H CA 1.162 57.257 56.048 0.079 0.000 1.363 33 H CB -0.520 29.312 29.762 0.118 0.000 1.410 33 H HN 0.507 nan 8.280 nan 0.000 0.528 34 G N 0.648 109.595 108.800 0.245 0.000 2.446 34 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.217 34 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.217 34 G C 2.008 177.075 174.900 0.278 0.000 1.168 34 G CA 1.212 46.420 45.100 0.179 0.000 0.771 34 G HN 0.319 nan 8.290 nan 0.000 0.551 35 S N 0.445 116.220 115.700 0.125 0.000 2.369 35 S HA -0.161 4.309 4.470 -0.000 0.000 0.225 35 S C 2.536 177.188 174.600 0.087 0.000 1.043 35 S CA 1.353 59.616 58.200 0.106 0.000 1.074 35 S CB -0.234 62.981 63.200 0.025 0.000 0.962 35 S HN 0.332 nan 8.310 nan 0.000 0.433 36 R N 0.276 120.798 120.500 0.036 0.000 2.091 36 R HA -0.082 4.258 4.340 -0.000 0.000 0.238 36 R C 2.020 178.386 176.300 0.110 0.000 1.136 36 R CA 1.256 57.378 56.100 0.036 0.000 0.959 36 R CB -1.260 29.061 30.300 0.035 0.000 0.856 36 R HN 0.491 nan 8.270 nan 0.000 0.437 37 F N 1.792 121.813 119.950 0.118 0.000 2.043 37 F HA -0.240 4.287 4.527 -0.000 0.000 0.297 37 F C 2.264 178.090 175.800 0.042 0.000 1.118 37 F CA 1.663 59.736 58.000 0.122 0.000 1.202 37 F CB -0.460 38.637 39.000 0.161 0.000 0.965 37 F HN -0.140 nan 8.300 nan 0.000 0.482 38 I N 0.060 120.601 120.570 -0.048 0.000 2.361 38 I HA -0.309 3.861 4.170 -0.000 0.000 0.251 38 I C 2.401 178.452 176.117 -0.109 0.000 1.133 38 I CA 1.389 62.617 61.300 -0.121 0.000 1.413 38 I CB -0.647 37.397 38.000 0.074 0.000 1.073 38 I HN 0.312 nan 8.210 nan 0.000 0.424 39 Q N 0.324 120.105 119.800 -0.031 0.000 2.050 39 Q HA -0.240 4.100 4.340 -0.000 0.000 0.202 39 Q C 2.325 178.279 176.000 -0.077 0.000 0.980 39 Q CA 1.503 57.306 55.803 -0.001 0.000 0.840 39 Q CB -0.150 28.607 28.738 0.031 0.000 0.898 39 Q HN 0.576 nan 8.270 nan 0.000 0.424 40 Q N 0.412 120.134 119.800 -0.129 0.000 2.084 40 Q HA -0.150 4.190 4.340 -0.000 0.000 0.202 40 Q C 1.898 177.740 176.000 -0.264 0.000 0.978 40 Q CA 0.829 56.533 55.803 -0.165 0.000 0.844 40 Q CB -0.153 28.511 28.738 -0.123 0.000 0.898 40 Q HN 0.157 nan 8.270 nan 0.000 0.426 41 K N 1.126 121.288 120.400 -0.396 0.000 2.211 41 K HA -0.035 4.285 4.320 -0.000 0.000 0.203 41 K C 2.121 178.531 176.600 -0.316 0.000 1.050 41 K CA 0.663 56.707 56.287 -0.404 0.000 0.945 41 K CB -0.377 31.763 32.500 -0.601 0.000 0.732 41 K HN 0.238 nan 8.250 nan 0.000 0.451 42 L N 1.376 122.426 121.223 -0.288 0.000 2.083 42 L HA -0.242 4.098 4.340 -0.000 0.000 0.209 42 L C 2.970 179.487 176.870 -0.589 0.000 1.083 42 L CA 1.991 56.647 54.840 -0.308 0.000 0.752 42 L CB -0.858 41.102 42.059 -0.164 0.000 0.899 42 L HN 0.332 nan 8.230 nan 0.000 0.433 43 E N 0.669 120.367 120.200 -0.838 0.000 2.049 43 E HA -0.263 4.087 4.350 -0.000 0.000 0.198 43 E C 2.255 178.471 176.600 -0.639 0.000 1.007 43 E CA 2.060 57.702 56.400 -1.264 0.000 0.809 43 E CB -0.914 28.299 29.700 -0.812 0.000 0.749 43 E HN 0.587 nan 8.360 nan 0.000 0.450 44 R N -0.277 119.988 120.500 -0.390 0.000 2.552 44 R HA 0.789 5.129 4.340 -0.000 0.000 0.314 44 R C 1.179 177.364 176.300 -0.192 0.000 1.041 44 R CA 0.658 56.612 56.100 -0.243 0.000 1.076 44 R CB -1.020 29.175 30.300 -0.175 0.000 1.290 44 R HN 0.851 nan 8.270 nan 0.000 0.563 45 A N 0.426 123.116 122.820 -0.217 0.000 2.346 45 A HA 0.536 4.856 4.320 -0.000 0.000 0.252 45 A C 0.548 178.071 177.584 -0.102 0.000 1.089 45 A CA 0.044 51.992 52.037 -0.149 0.000 0.797 45 A CB 0.187 19.100 19.000 -0.146 0.000 1.047 45 A HN 0.421 nan 8.150 nan 0.000 0.494 46 T N 0.862 115.376 114.554 -0.067 0.000 2.813 46 T HA 0.367 4.717 4.350 -0.000 0.000 0.297 46 T C 1.770 176.451 174.700 -0.032 0.000 1.036 46 T CA 0.271 62.344 62.100 -0.044 0.000 1.044 46 T CB 1.005 69.856 68.868 -0.029 0.000 0.993 46 T HN 0.949 nan 8.240 nan 0.000 0.535 47 A N 1.217 124.023 122.820 -0.023 0.000 1.940 47 A HA -0.005 4.315 4.320 -0.000 0.000 0.219 47 A C 2.482 180.072 177.584 0.009 0.000 1.176 47 A CA 1.896 53.926 52.037 -0.011 0.000 0.631 47 A CB -1.153 17.840 19.000 -0.012 0.000 0.814 47 A HN 0.918 nan 8.150 nan 0.000 0.446 48 A N -0.314 122.509 122.820 0.006 0.000 1.897 48 A HA -0.115 4.205 4.320 -0.000 0.000 0.215 48 A C 1.890 179.491 177.584 0.029 0.000 1.181 48 A CA 1.531 53.579 52.037 0.018 0.000 0.620 48 A CB -0.480 18.524 19.000 0.007 0.000 0.821 48 A HN 0.615 nan 8.150 nan 0.000 0.443 49 E N -0.063 120.146 120.200 0.015 0.000 2.110 49 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 49 E C 2.042 178.684 176.600 0.071 0.000 0.988 49 E CA 1.360 57.773 56.400 0.022 0.000 0.804 49 E CB -0.114 29.580 29.700 -0.011 0.000 0.745 49 E HN 0.556 nan 8.360 nan 0.000 0.458 50 K N 0.437 120.883 120.400 0.078 0.000 2.025 50 K HA -0.204 4.116 4.320 -0.000 0.000 0.207 50 K C 2.311 179.092 176.600 0.301 0.000 1.049 50 K CA 1.299 57.690 56.287 0.173 0.000 0.933 50 K CB -0.080 32.453 32.500 0.055 0.000 0.714 50 K HN -0.055 nan 8.250 nan 0.000 0.438 51 Q N 1.193 121.102 119.800 0.182 0.000 2.124 51 Q HA -0.139 4.201 4.340 -0.000 0.000 0.202 51 Q C 1.910 178.043 176.000 0.222 0.000 0.977 51 Q CA 1.600 57.521 55.803 0.196 0.000 0.850 51 Q CB -0.103 28.694 28.738 0.098 0.000 0.901 51 Q HN 0.281 nan 8.270 nan 0.000 0.429 52 M N -1.052 118.632 119.600 0.139 0.000 2.077 52 M HA -0.158 4.321 4.480 -0.000 0.000 0.261 52 M C 1.802 178.148 176.300 0.076 0.000 1.070 52 M CA 1.580 56.932 55.300 0.088 0.000 1.125 52 M CB -0.175 32.455 32.600 0.049 0.000 1.339 52 M HN 0.190 nan 8.290 nan 0.000 0.409 53 V N 1.052 121.034 119.914 0.113 0.000 2.250 53 V HA -0.336 3.784 4.120 -0.000 0.000 0.250 53 V C 2.247 178.340 176.094 -0.001 0.000 1.060 53 V CA 2.599 64.959 62.300 0.101 0.000 1.030 53 V CB -1.125 30.831 31.823 0.222 0.000 0.643 53 V HN 0.656 nan 8.190 nan 0.000 0.445 54 F N 0.969 120.828 119.950 -0.151 0.000 2.043 54 F HA -0.257 4.270 4.527 -0.000 0.000 0.297 54 F C 2.767 178.396 175.800 -0.285 0.000 1.121 54 F CA 2.247 59.952 58.000 -0.491 0.000 1.199 54 F CB -0.742 37.997 39.000 -0.436 0.000 0.968 54 F HN 0.102 nan 8.300 nan 0.000 0.478 55 S N -0.272 115.285 115.700 -0.240 0.000 2.383 55 S HA -0.235 4.235 4.470 -0.000 0.000 0.229 55 S C 2.009 176.433 174.600 -0.292 0.000 1.030 55 S CA 1.735 59.741 58.200 -0.323 0.000 1.002 55 S CB -0.554 62.641 63.200 -0.008 0.000 0.829 55 S HN 0.640 nan 8.310 nan 0.000 0.467 56 E N -0.004 120.081 120.200 -0.192 0.000 2.072 56 E HA -0.053 4.297 4.350 -0.000 0.000 0.191 56 E C 2.032 178.520 176.600 -0.187 0.000 0.985 56 E CA 1.190 57.502 56.400 -0.146 0.000 0.801 56 E CB -0.154 29.499 29.700 -0.080 0.000 0.750 56 E HN 0.549 nan 8.360 nan 0.000 0.452 57 I N 0.641 121.057 120.570 -0.257 0.000 2.353 57 I HA -0.224 3.946 4.170 -0.000 0.000 0.248 57 I C 2.343 178.267 176.117 -0.321 0.000 1.119 57 I CA 0.272 61.417 61.300 -0.258 0.000 1.417 57 I CB 0.042 37.863 38.000 -0.297 0.000 1.078 57 I HN 0.116 nan 8.210 nan 0.000 0.421 58 L N 1.092 121.998 121.223 -0.528 0.000 2.043 58 L HA -0.223 4.117 4.340 -0.000 0.000 0.212 58 L C 2.584 179.295 176.870 -0.265 0.000 1.075 58 L CA 2.140 56.680 54.840 -0.500 0.000 0.752 58 L CB -0.676 40.898 42.059 -0.807 0.000 0.891 58 L HN 0.222 nan 8.230 nan 0.000 0.432 59 A N -1.056 121.631 122.820 -0.222 0.000 2.024 59 A HA 0.038 4.358 4.320 -0.000 0.000 0.220 59 A C 1.796 179.331 177.584 -0.082 0.000 1.164 59 A CA 1.564 53.524 52.037 -0.128 0.000 0.643 59 A CB -0.747 18.186 19.000 -0.112 0.000 0.806 59 A HN 0.497 nan 8.150 nan 0.000 0.451 60 A N -1.581 121.188 122.820 -0.085 0.000 2.812 60 A HA 0.686 5.006 4.320 -0.000 0.000 0.294 60 A C 1.416 178.973 177.584 -0.044 0.000 1.014 60 A CA 0.768 52.778 52.037 -0.046 0.000 1.024 60 A CB -0.502 18.474 19.000 -0.041 0.000 1.162 60 A HN 0.791 nan 8.150 nan 0.000 0.511 61 A N -0.134 122.660 122.820 -0.044 0.000 1.865 61 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 61 A C 1.895 179.466 177.584 -0.020 0.000 1.191 61 A CA 1.980 53.995 52.037 -0.037 0.000 0.623 61 A CB -0.896 18.097 19.000 -0.012 0.000 0.826 61 A HN 0.935 nan 8.150 nan 0.000 0.444 62 Y N 1.343 121.552 120.300 -0.151 0.000 2.128 62 Y HA -0.229 4.321 4.550 -0.000 0.000 0.284 62 Y C 2.945 178.756 175.900 -0.148 0.000 1.154 62 Y CA 2.071 60.020 58.100 -0.252 0.000 1.149 62 Y CB -0.497 37.638 38.460 -0.540 0.000 0.976 62 Y HN 0.389 nan 8.280 nan 0.000 0.505 63 S N -0.365 115.240 115.700 -0.159 0.000 2.402 63 S HA -0.154 4.315 4.470 -0.000 0.000 0.229 63 S C 1.937 176.432 174.600 -0.174 0.000 1.021 63 S CA 1.446 59.532 58.200 -0.190 0.000 0.974 63 S CB -0.665 62.507 63.200 -0.048 0.000 0.800 63 S HN 0.546 nan 8.310 nan 0.000 0.484 64 L N 0.314 121.463 121.223 -0.123 0.000 2.131 64 L HA 0.123 4.463 4.340 -0.000 0.000 0.206 64 L C 2.726 179.537 176.870 -0.098 0.000 1.087 64 L CA 1.023 55.814 54.840 -0.082 0.000 0.767 64 L CB -0.427 41.607 42.059 -0.042 0.000 0.917 64 L HN 0.362 nan 8.230 nan 0.000 0.441 65 M N -0.615 118.910 119.600 -0.124 0.000 2.358 65 M HA -0.109 4.371 4.480 -0.000 0.000 0.264 65 M C 1.567 177.785 176.300 -0.137 0.000 1.064 65 M CA 1.747 56.987 55.300 -0.099 0.000 1.093 65 M CB -0.606 31.955 32.600 -0.065 0.000 1.401 65 M HN 0.326 nan 8.290 nan 0.000 0.440 66 T N -3.798 110.607 114.554 -0.250 0.000 3.134 66 T HA 0.199 4.549 4.350 -0.000 0.000 0.260 66 T C -0.289 174.380 174.700 -0.052 0.000 1.027 66 T CA -0.561 61.424 62.100 -0.192 0.000 0.913 66 T CB -0.312 68.273 68.868 -0.473 0.000 1.046 66 T HN 0.216 nan 8.240 nan 0.000 0.553 67 D N 0.090 120.411 120.400 -0.133 0.000 2.163 67 D HA 0.375 5.015 4.640 -0.000 0.000 0.248 67 D C 1.333 177.267 176.300 -0.610 0.000 1.035 67 D CA -0.698 53.157 54.000 -0.242 0.000 0.872 67 D CB 2.073 42.779 40.800 -0.156 0.000 1.183 67 D HN -0.143 nan 8.370 nan 0.000 0.445 68 V N 3.872 123.215 119.914 -0.951 0.000 2.380 68 V HA -0.184 3.936 4.120 -0.000 0.000 0.251 68 V C 1.079 176.658 176.094 -0.858 0.000 1.063 68 V CA 1.874 63.282 62.300 -1.487 0.000 1.055 68 V CB -0.569 30.503 31.823 -1.253 0.000 0.657 68 V HN 0.702 nan 8.190 nan 0.000 0.455 69 F N -0.533 119.292 119.950 -0.208 0.000 2.514 69 F HA 0.297 4.824 4.527 -0.000 0.000 0.281 69 F C 2.390 178.229 175.800 0.065 0.000 1.060 69 F CA 0.502 58.527 58.000 0.042 0.000 1.397 69 F CB -0.692 38.311 39.000 0.005 0.000 1.129 69 F HN 0.204 nan 8.300 nan 0.000 0.620 70 G N 1.714 110.591 108.800 0.129 0.000 2.469 70 G HA2 -0.351 3.608 3.960 -0.000 0.000 0.220 70 G HA3 -0.351 3.608 3.960 -0.000 0.000 0.220 70 G C 1.484 176.421 174.900 0.062 0.000 1.136 70 G CA 1.285 46.438 45.100 0.088 0.000 0.759 70 G HN 0.466 nan 8.290 nan 0.000 0.562 71 N N -0.131 118.541 118.700 -0.046 0.000 2.192 71 N HA -0.218 4.522 4.740 -0.000 0.000 0.188 71 N C 1.815 177.315 175.510 -0.016 0.000 1.013 71 N CA 1.474 54.480 53.050 -0.073 0.000 0.863 71 N CB -0.604 37.786 38.487 -0.162 0.000 0.990 71 N HN 0.508 nan 8.380 nan 0.000 0.430 72 Y N 0.608 120.962 120.300 0.091 0.000 2.395 72 Y HA 0.041 4.591 4.550 -0.000 0.000 0.293 72 Y C 2.640 178.616 175.900 0.127 0.000 1.123 72 Y CA 0.396 58.564 58.100 0.114 0.000 1.227 72 Y CB 0.213 38.741 38.460 0.113 0.000 1.012 72 Y HN -0.096 nan 8.280 nan 0.000 0.552 73 V N -0.121 119.965 119.914 0.287 0.000 2.379 73 V HA -0.278 3.842 4.120 -0.000 0.000 0.245 73 V C 2.159 178.385 176.094 0.221 0.000 1.044 73 V CA 1.223 63.659 62.300 0.227 0.000 1.036 73 V CB -0.462 31.469 31.823 0.180 0.000 0.664 73 V HN 0.343 nan 8.190 nan 0.000 0.453 74 I N 0.070 120.738 120.570 0.163 0.000 2.163 74 I HA -0.295 3.875 4.170 -0.000 0.000 0.243 74 I C 2.619 178.867 176.117 0.218 0.000 1.085 74 I CA 1.828 63.204 61.300 0.127 0.000 1.347 74 I CB -1.313 36.749 38.000 0.104 0.000 1.044 74 I HN 0.452 nan 8.210 nan 0.000 0.408 75 Q N 0.396 120.360 119.800 0.273 0.000 2.020 75 Q HA -0.251 4.089 4.340 -0.000 0.000 0.202 75 Q C 2.259 178.423 176.000 0.273 0.000 0.982 75 Q CA 1.511 57.509 55.803 0.324 0.000 0.838 75 Q CB -0.206 28.664 28.738 0.220 0.000 0.899 75 Q HN 0.229 nan 8.270 nan 0.000 0.423 76 K N 0.558 121.109 120.400 0.252 0.000 2.127 76 K HA -0.178 4.142 4.320 -0.000 0.000 0.208 76 K C 1.525 178.235 176.600 0.184 0.000 1.047 76 K CA 1.315 57.745 56.287 0.239 0.000 0.927 76 K CB -0.419 32.231 32.500 0.249 0.000 0.716 76 K HN 0.147 nan 8.250 nan 0.000 0.450 77 F N -1.013 118.997 119.950 0.100 0.000 2.259 77 F HA -0.012 4.515 4.527 -0.000 0.000 0.298 77 F C 1.454 177.217 175.800 -0.062 0.000 1.088 77 F CA 0.928 58.939 58.000 0.018 0.000 1.358 77 F CB -0.007 38.958 39.000 -0.060 0.000 1.040 77 F HN -0.014 nan 8.300 nan 0.000 0.505 78 F N 0.610 120.686 119.950 0.211 0.000 2.365 78 F HA -0.156 4.371 4.527 -0.000 0.000 0.300 78 F C 2.103 177.865 175.800 -0.063 0.000 1.090 78 F CA 1.172 59.231 58.000 0.099 0.000 1.408 78 F CB -0.262 38.785 39.000 0.079 0.000 1.060 78 F HN 0.030 nan 8.300 nan 0.000 0.534 79 E N -0.621 119.558 120.200 -0.035 0.000 2.033 79 E HA -0.106 4.243 4.350 -0.000 0.000 0.189 79 E C 1.521 177.772 176.600 -0.581 0.000 0.979 79 E CA 1.201 57.362 56.400 -0.398 0.000 0.802 79 E CB -0.213 29.067 29.700 -0.701 0.000 0.763 79 E HN 0.388 nan 8.360 nan 0.000 0.449 80 F N 0.679 120.533 119.950 -0.160 0.000 2.731 80 F HA 0.244 4.771 4.527 -0.000 0.000 0.298 80 F C 1.520 177.110 175.800 -0.352 0.000 1.106 80 F CA -0.337 57.521 58.000 -0.237 0.000 1.329 80 F CB 0.359 39.200 39.000 -0.266 0.000 1.100 80 F HN -0.055 nan 8.300 nan 0.000 0.592 81 G N 0.226 108.812 108.800 -0.356 0.000 2.716 81 G HA2 0.173 4.133 3.960 -0.000 0.000 0.251 81 G HA3 0.173 4.133 3.960 -0.000 0.000 0.251 81 G C 0.008 174.852 174.900 -0.093 0.000 1.224 81 G CA -0.212 44.678 45.100 -0.349 0.000 0.891 81 G HN -0.009 nan 8.290 nan 0.000 0.561 82 T N 0.581 115.108 114.554 -0.045 0.000 2.882 82 T HA 0.347 4.697 4.350 -0.000 0.000 0.287 82 T C -0.932 173.761 174.700 -0.011 0.000 1.014 82 T CA -1.167 60.910 62.100 -0.037 0.000 1.049 82 T CB 1.272 70.100 68.868 -0.067 0.000 1.001 82 T HN 0.197 nan 8.240 nan 0.000 0.525 83 P HA -0.163 nan 4.420 nan 0.000 0.217 83 P C 1.189 178.496 177.300 0.011 0.000 1.158 83 P CA 1.297 64.405 63.100 0.013 0.000 0.887 83 P CB 0.172 31.876 31.700 0.006 0.000 0.792 84 E N -0.649 119.535 120.200 -0.026 0.000 2.158 84 E HA -0.187 4.163 4.350 -0.000 0.000 0.191 84 E C 2.019 178.575 176.600 -0.073 0.000 0.982 84 E CA 0.737 57.117 56.400 -0.034 0.000 0.823 84 E CB -0.274 29.399 29.700 -0.045 0.000 0.766 84 E HN 0.255 nan 8.360 nan 0.000 0.468 85 Q N 0.569 120.255 119.800 -0.189 0.000 2.050 85 Q HA -0.155 4.184 4.340 -0.000 0.000 0.202 85 Q C 2.211 178.239 176.000 0.046 0.000 0.980 85 Q CA 1.560 57.147 55.803 -0.361 0.000 0.840 85 Q CB -0.051 28.411 28.738 -0.460 0.000 0.898 85 Q HN 0.165 nan 8.270 nan 0.000 0.424 86 K N 0.592 121.065 120.400 0.121 0.000 2.059 86 K HA -0.178 4.142 4.320 -0.000 0.000 0.212 86 K C 1.820 178.594 176.600 0.289 0.000 1.050 86 K CA 1.297 57.730 56.287 0.244 0.000 0.927 86 K CB -0.232 32.410 32.500 0.237 0.000 0.714 86 K HN 0.260 nan 8.250 nan 0.000 0.447 87 N N -0.075 118.732 118.700 0.178 0.000 2.354 87 N HA -0.064 4.676 4.740 -0.000 0.000 0.179 87 N C 1.442 177.049 175.510 0.160 0.000 1.021 87 N CA 1.068 54.212 53.050 0.157 0.000 0.887 87 N CB 0.177 38.721 38.487 0.095 0.000 0.974 87 N HN 0.186 nan 8.380 nan 0.000 0.437 88 T N 1.644 116.301 114.554 0.172 0.000 2.857 88 T HA 0.006 4.356 4.350 -0.000 0.000 0.266 88 T C 2.005 176.827 174.700 0.203 0.000 1.048 88 T CA 0.343 62.564 62.100 0.201 0.000 1.139 88 T CB 0.076 69.127 68.868 0.304 0.000 0.874 88 T HN 0.159 nan 8.240 nan 0.000 0.455 89 L N 0.732 122.096 121.223 0.235 0.000 2.072 89 L HA 0.036 4.376 4.340 -0.000 0.000 0.205 89 L C 2.947 180.008 176.870 0.319 0.000 1.079 89 L CA 1.297 56.241 54.840 0.174 0.000 0.752 89 L CB -1.060 40.969 42.059 -0.050 0.000 0.906 89 L HN 0.384 nan 8.230 nan 0.000 0.436 90 G N 0.058 109.110 108.800 0.420 0.000 2.545 90 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.222 90 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.222 90 G C 1.539 176.546 174.900 0.177 0.000 1.126 90 G CA 1.134 46.416 45.100 0.304 0.000 0.754 90 G HN 0.302 nan 8.290 nan 0.000 0.583 91 M N -0.223 119.463 119.600 0.144 0.000 2.229 91 M HA -0.047 4.433 4.480 -0.000 0.000 0.264 91 M C 2.775 179.127 176.300 0.087 0.000 1.063 91 M CA 0.937 56.291 55.300 0.090 0.000 1.114 91 M CB -0.246 32.397 32.600 0.070 0.000 1.387 91 M HN 0.161 nan 8.290 nan 0.000 0.420 92 Q N -0.029 119.848 119.800 0.128 0.000 2.084 92 Q HA -0.112 4.228 4.340 -0.000 0.000 0.202 92 Q C 2.322 178.460 176.000 0.230 0.000 0.978 92 Q CA 1.425 57.335 55.803 0.178 0.000 0.844 92 Q CB -0.722 28.118 28.738 0.169 0.000 0.898 92 Q HN 0.405 nan 8.270 nan 0.000 0.426 93 V N 1.650 121.689 119.914 0.208 0.000 2.270 93 V HA -0.247 3.873 4.120 -0.000 0.000 0.245 93 V C 2.510 178.677 176.094 0.123 0.000 1.043 93 V CA 1.946 64.356 62.300 0.184 0.000 1.014 93 V CB -0.598 31.313 31.823 0.147 0.000 0.645 93 V HN 0.379 nan 8.190 nan 0.000 0.447 94 K N 0.320 120.766 120.400 0.077 0.000 2.113 94 K HA -0.208 4.112 4.320 -0.000 0.000 0.208 94 K C 1.968 178.554 176.600 -0.023 0.000 1.047 94 K CA 1.889 58.190 56.287 0.024 0.000 0.928 94 K CB -0.546 31.965 32.500 0.017 0.000 0.716 94 K HN 0.530 nan 8.250 nan 0.000 0.446 95 G N -1.234 107.533 108.800 -0.055 0.000 2.572 95 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.216 95 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.216 95 G C 0.434 175.116 174.900 -0.363 0.000 1.133 95 G CA 0.465 45.432 45.100 -0.222 0.000 0.791 95 G HN 0.450 nan 8.290 nan 0.000 0.538 96 H N -1.079 117.992 119.070 0.002 0.000 2.581 96 H HA 0.247 4.803 4.556 -0.000 0.000 0.275 96 H C 1.929 177.274 175.328 0.029 0.000 1.126 96 H CA -0.444 55.609 56.048 0.007 0.000 1.097 96 H CB 0.968 30.798 29.762 0.112 0.000 1.626 96 H HN 0.128 nan 8.280 nan 0.000 0.565 97 V N 0.153 120.103 119.914 0.062 0.000 2.392 97 V HA -0.267 3.853 4.120 -0.000 0.000 0.249 97 V C 1.984 178.089 176.094 0.017 0.000 1.059 97 V CA 1.168 63.491 62.300 0.037 0.000 1.051 97 V CB -0.375 31.441 31.823 -0.011 0.000 0.658 97 V HN 0.374 nan 8.190 nan 0.000 0.455 98 L N -0.824 120.381 121.223 -0.031 0.000 2.046 98 L HA -0.028 4.312 4.340 -0.000 0.000 0.208 98 L C 1.503 178.378 176.870 0.009 0.000 1.077 98 L CA 1.364 56.170 54.840 -0.056 0.000 0.747 98 L CB -1.185 40.776 42.059 -0.164 0.000 0.896 98 L HN 0.414 nan 8.230 nan 0.000 0.432 99 Q N -1.191 118.649 119.800 0.066 0.000 2.316 99 Q HA 0.329 4.669 4.340 -0.000 0.000 0.215 99 Q C 1.004 177.092 176.000 0.147 0.000 1.020 99 Q CA 0.031 55.910 55.803 0.126 0.000 0.970 99 Q CB 1.087 29.939 28.738 0.191 0.000 1.187 99 Q HN 0.154 nan 8.270 nan 0.000 0.546 100 L N -1.105 120.187 121.223 0.116 0.000 3.599 100 L HA -0.402 3.938 4.340 -0.000 0.000 0.138 100 L C 1.401 178.276 176.870 0.009 0.000 4.317 100 L CA 1.264 56.143 54.840 0.065 0.000 0.780 100 L CB -1.932 40.208 42.059 0.135 0.000 3.482 100 L HN 0.699 nan 8.230 nan 0.000 0.910 101 A N -0.063 122.768 122.820 0.017 0.000 1.986 101 A HA -0.116 4.204 4.320 -0.000 0.000 0.220 101 A C 1.621 179.185 177.584 -0.034 0.000 1.171 101 A CA 2.193 54.223 52.037 -0.011 0.000 0.640 101 A CB -0.445 18.553 19.000 -0.004 0.000 0.811 101 A HN 0.465 nan 8.150 nan 0.000 0.451 102 L N -0.802 120.405 121.223 -0.027 0.000 2.653 102 L HA 0.139 4.479 4.340 -0.000 0.000 0.232 102 L C 0.721 177.547 176.870 -0.073 0.000 1.169 102 L CA 0.045 54.857 54.840 -0.046 0.000 0.951 102 L CB -0.131 41.916 42.059 -0.021 0.000 1.181 102 L HN 0.478 nan 8.230 nan 0.000 0.460 103 Q N -0.157 119.586 119.800 -0.095 0.000 2.397 103 Q HA 0.170 4.510 4.340 -0.000 0.000 0.275 103 Q C 0.340 176.187 176.000 -0.255 0.000 1.090 103 Q CA -0.488 55.227 55.803 -0.148 0.000 0.809 103 Q CB 2.568 31.245 28.738 -0.102 0.000 1.362 103 Q HN 0.034 nan 8.270 nan 0.000 0.431 104 M N 2.468 121.812 119.600 -0.426 0.000 2.108 104 M HA -0.162 4.318 4.480 -0.000 0.000 0.261 104 M C 0.830 176.705 176.300 -0.708 0.000 1.066 104 M CA 2.163 57.074 55.300 -0.649 0.000 1.107 104 M CB -0.264 31.760 32.600 -0.960 0.000 1.356 104 M HN 0.718 nan 8.290 nan 0.000 0.406 105 Y N -1.920 118.293 120.300 -0.146 0.000 2.347 105 Y HA 0.194 4.744 4.550 -0.000 0.000 0.294 105 Y C 2.344 178.155 175.900 -0.147 0.000 1.117 105 Y CA 0.376 58.370 58.100 -0.176 0.000 1.184 105 Y CB -0.969 37.373 38.460 -0.198 0.000 1.047 105 Y HN 0.309 nan 8.280 nan 0.000 0.546 106 G N 0.511 109.275 108.800 -0.060 0.000 2.469 106 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.219 106 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.219 106 G C 1.839 176.706 174.900 -0.056 0.000 1.150 106 G CA 1.430 46.498 45.100 -0.053 0.000 0.763 106 G HN 0.629 nan 8.290 nan 0.000 0.561 107 C N 0.856 120.098 119.300 -0.097 0.000 2.367 107 C HA -0.099 4.361 4.460 -0.000 0.000 0.276 107 C C 2.759 177.698 174.990 -0.086 0.000 1.195 107 C CA 1.560 60.522 59.018 -0.093 0.000 1.756 107 C CB -1.370 26.307 27.740 -0.104 0.000 2.046 107 C HN 0.471 nan 8.230 nan 0.000 0.453 108 R N 0.878 121.322 120.500 -0.094 0.000 2.073 108 R HA -0.050 4.290 4.340 -0.000 0.000 0.234 108 R C 2.382 178.654 176.300 -0.046 0.000 1.134 108 R CA 1.811 57.865 56.100 -0.076 0.000 0.952 108 R CB -0.650 29.601 30.300 -0.082 0.000 0.850 108 R HN 0.590 nan 8.270 nan 0.000 0.433 109 V N 1.595 121.501 119.914 -0.014 0.000 2.287 109 V HA -0.262 3.858 4.120 -0.000 0.000 0.248 109 V C 2.268 178.332 176.094 -0.050 0.000 1.053 109 V CA 1.872 64.192 62.300 0.035 0.000 1.027 109 V CB -0.478 31.401 31.823 0.094 0.000 0.646 109 V HN 0.265 nan 8.190 nan 0.000 0.447 110 I N 0.383 120.922 120.570 -0.052 0.000 2.226 110 I HA -0.319 3.851 4.170 -0.000 0.000 0.245 110 I C 2.741 178.783 176.117 -0.126 0.000 1.100 110 I CA 2.096 63.347 61.300 -0.083 0.000 1.374 110 I CB -0.453 37.520 38.000 -0.045 0.000 1.057 110 I HN 0.473 nan 8.210 nan 0.000 0.413 111 Q N 1.531 121.271 119.800 -0.101 0.000 2.046 111 Q HA -0.260 4.080 4.340 -0.000 0.000 0.200 111 Q C 2.127 178.047 176.000 -0.133 0.000 0.975 111 Q CA 1.619 57.362 55.803 -0.100 0.000 0.836 111 Q CB -0.244 28.451 28.738 -0.072 0.000 0.896 111 Q HN 0.131 nan 8.270 nan 0.000 0.428 112 K N 0.832 121.149 120.400 -0.138 0.000 2.063 112 K HA -0.109 4.211 4.320 -0.000 0.000 0.208 112 K C 1.963 178.318 176.600 -0.409 0.000 1.048 112 K CA 1.795 57.982 56.287 -0.166 0.000 0.928 112 K CB -0.823 31.651 32.500 -0.042 0.000 0.713 112 K HN 0.403 nan 8.250 nan 0.000 0.442 113 A N 0.404 122.823 122.820 -0.667 0.000 1.898 113 A HA -0.077 4.243 4.320 -0.000 0.000 0.216 113 A C 2.186 179.519 177.584 -0.418 0.000 1.181 113 A CA 1.521 52.984 52.037 -0.957 0.000 0.620 113 A CB -0.665 17.834 19.000 -0.834 0.000 0.819 113 A HN 0.319 nan 8.150 nan 0.000 0.442 114 L N -0.088 120.981 121.223 -0.256 0.000 2.187 114 L HA -0.184 4.156 4.340 -0.000 0.000 0.213 114 L C 2.315 179.109 176.870 -0.127 0.000 1.100 114 L CA 1.673 56.423 54.840 -0.151 0.000 0.765 114 L CB -0.419 41.570 42.059 -0.116 0.000 0.904 114 L HN 0.742 nan 8.230 nan 0.000 0.437 115 E N -1.756 118.359 120.200 -0.142 0.000 2.465 115 E HA 0.060 4.410 4.350 -0.000 0.000 0.195 115 E C 1.034 177.587 176.600 -0.077 0.000 1.028 115 E CA 0.193 56.538 56.400 -0.093 0.000 0.899 115 E CB 0.473 30.128 29.700 -0.075 0.000 1.032 115 E HN 0.194 nan 8.360 nan 0.000 0.468 116 S N 0.536 116.177 115.700 -0.099 0.000 2.628 116 S HA 0.233 4.703 4.470 -0.000 0.000 0.246 116 S C 0.730 175.347 174.600 0.028 0.000 1.062 116 S CA -0.446 57.741 58.200 -0.022 0.000 1.028 116 S CB 0.372 63.582 63.200 0.017 0.000 0.985 116 S HN 0.453 nan 8.310 nan 0.000 0.551 117 I N 0.504 121.067 120.570 -0.012 0.000 3.076 117 I HA 0.694 4.864 4.170 -0.000 0.000 0.313 117 I C 0.341 176.468 176.117 0.016 0.000 1.053 117 I CA -0.912 60.409 61.300 0.035 0.000 1.048 117 I CB 1.455 39.477 38.000 0.036 0.000 1.264 117 I HN 0.124 nan 8.210 nan 0.000 0.498 118 S N 1.576 117.293 115.700 0.028 0.000 2.606 118 S HA 0.313 4.783 4.470 -0.000 0.000 0.257 118 S C -1.938 172.669 174.600 0.012 0.000 1.327 118 S CA -0.697 57.514 58.200 0.019 0.000 0.984 118 S CB 0.374 63.588 63.200 0.023 0.000 0.941 118 S HN 0.622 nan 8.310 nan 0.000 0.576 119 P HA 0.044 nan 4.420 nan 0.000 0.218 119 P C 1.049 178.361 177.300 0.020 0.000 1.152 119 P CA 0.910 64.017 63.100 0.012 0.000 0.826 119 P CB -0.050 31.658 31.700 0.013 0.000 0.790 120 E N -0.302 119.911 120.200 0.021 0.000 2.130 120 E HA -0.237 4.113 4.350 -0.000 0.000 0.196 120 E C 2.115 178.733 176.600 0.029 0.000 0.998 120 E CA 1.277 57.692 56.400 0.025 0.000 0.806 120 E CB -0.680 29.031 29.700 0.018 0.000 0.738 120 E HN 0.355 nan 8.360 nan 0.000 0.459 121 Q N -0.179 119.636 119.800 0.025 0.000 2.269 121 Q HA -0.075 4.265 4.340 -0.000 0.000 0.201 121 Q C 1.955 177.964 176.000 0.015 0.000 0.946 121 Q CA 0.539 56.358 55.803 0.026 0.000 0.877 121 Q CB 0.199 28.958 28.738 0.035 0.000 0.963 121 Q HN 0.329 nan 8.270 nan 0.000 0.472 122 Q N -0.084 119.719 119.800 0.005 0.000 2.050 122 Q HA -0.203 4.137 4.340 -0.000 0.000 0.202 122 Q C 2.087 178.085 176.000 -0.002 0.000 0.980 122 Q CA 1.473 57.268 55.803 -0.014 0.000 0.840 122 Q CB 0.031 28.757 28.738 -0.021 0.000 0.898 122 Q HN 0.426 nan 8.270 nan 0.000 0.424 123 Q N 0.360 120.183 119.800 0.038 0.000 2.119 123 Q HA -0.173 4.167 4.340 -0.000 0.000 0.201 123 Q C 1.838 177.930 176.000 0.153 0.000 0.972 123 Q CA 0.994 56.864 55.803 0.111 0.000 0.847 123 Q CB 0.084 28.935 28.738 0.189 0.000 0.903 123 Q HN 0.444 nan 8.270 nan 0.000 0.433 124 E N 0.394 120.646 120.200 0.087 0.000 2.110 124 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 124 E C 1.965 178.583 176.600 0.030 0.000 0.988 124 E CA 0.763 57.198 56.400 0.059 0.000 0.804 124 E CB -0.006 29.712 29.700 0.029 0.000 0.745 124 E HN 0.346 nan 8.360 nan 0.000 0.458 125 I N 0.407 120.982 120.570 0.008 0.000 2.202 125 I HA -0.242 3.928 4.170 -0.000 0.000 0.242 125 I C 2.293 178.392 176.117 -0.029 0.000 1.091 125 I CA 0.772 62.065 61.300 -0.012 0.000 1.368 125 I CB -0.165 37.823 38.000 -0.020 0.000 1.058 125 I HN -0.006 nan 8.210 nan 0.000 0.410 126 V N 0.211 120.088 119.914 -0.061 0.000 2.490 126 V HA -0.281 3.839 4.120 -0.000 0.000 0.250 126 V C 2.280 178.278 176.094 -0.160 0.000 1.061 126 V CA 1.706 63.953 62.300 -0.089 0.000 1.064 126 V CB -0.980 30.741 31.823 -0.171 0.000 0.670 126 V HN 0.452 nan 8.190 nan 0.000 0.461 127 H N -0.458 118.539 119.070 -0.123 0.000 2.548 127 H HA 0.072 4.628 4.556 -0.000 0.000 0.268 127 H C 2.134 177.293 175.328 -0.283 0.000 0.975 127 H CA 0.464 56.293 56.048 -0.365 0.000 1.195 127 H CB 0.227 29.809 29.762 -0.300 0.000 1.397 127 H HN 0.471 nan 8.280 nan 0.000 0.572 128 E N 0.731 120.898 120.200 -0.056 0.000 2.472 128 E HA -0.049 4.301 4.350 -0.000 0.000 0.200 128 E C 1.774 178.370 176.600 -0.006 0.000 1.046 128 E CA 0.179 56.553 56.400 -0.043 0.000 0.871 128 E CB 0.261 29.934 29.700 -0.046 0.000 0.806 128 E HN 0.516 nan 8.360 nan 0.000 0.533 129 L N 0.126 121.365 121.223 0.027 0.000 2.416 129 L HA 0.062 4.402 4.340 -0.000 0.000 0.216 129 L C 1.006 178.056 176.870 0.299 0.000 1.098 129 L CA -0.166 54.784 54.840 0.183 0.000 0.840 129 L CB -0.001 42.198 42.059 0.233 0.000 0.981 129 L HN -0.116 nan 8.230 nan 0.000 0.462 130 D N 1.361 121.775 120.400 0.022 0.000 2.793 130 D HA -0.036 4.604 4.640 -0.000 0.000 0.230 130 D C 1.213 177.563 176.300 0.082 0.000 1.139 130 D CA 1.696 55.678 54.000 -0.030 0.000 0.838 130 D CB 0.771 41.355 40.800 -0.361 0.000 1.149 130 D HN 0.436 nan 8.370 nan 0.000 0.526 131 G N 3.876 112.682 108.800 0.009 0.000 2.234 131 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.235 131 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.235 131 G C 0.672 175.249 174.900 -0.538 0.000 0.997 131 G CA 0.400 45.315 45.100 -0.309 0.000 0.623 131 G HN 0.667 nan 8.290 nan 0.000 0.514 132 H N -0.733 118.382 119.070 0.076 0.000 2.916 132 H HA 0.469 5.025 4.556 -0.000 0.000 0.262 132 H C 2.021 177.393 175.328 0.073 0.000 1.178 132 H CA 0.309 56.393 56.048 0.060 0.000 1.090 132 H CB 0.609 30.396 29.762 0.041 0.000 1.657 132 H HN 0.227 nan 8.280 nan 0.000 0.601 133 V N 0.774 120.787 119.914 0.165 0.000 2.255 133 V HA -0.288 3.832 4.120 -0.000 0.000 0.247 133 V C 2.185 178.347 176.094 0.114 0.000 1.051 133 V CA 1.915 64.295 62.300 0.133 0.000 1.018 133 V CB -0.418 31.450 31.823 0.075 0.000 0.641 133 V HN 0.422 nan 8.190 nan 0.000 0.445 134 L N -0.593 120.687 121.223 0.096 0.000 2.056 134 L HA -0.139 4.201 4.340 -0.000 0.000 0.207 134 L C 2.659 179.533 176.870 0.007 0.000 1.078 134 L CA 1.542 56.418 54.840 0.060 0.000 0.749 134 L CB -0.627 41.454 42.059 0.036 0.000 0.901 134 L HN 0.263 nan 8.230 nan 0.000 0.433 135 K N 0.350 120.766 120.400 0.026 0.000 2.063 135 K HA -0.218 4.102 4.320 -0.000 0.000 0.208 135 K C 2.257 178.858 176.600 0.001 0.000 1.048 135 K CA 2.039 58.334 56.287 0.013 0.000 0.928 135 K CB -0.122 32.405 32.500 0.045 0.000 0.713 135 K HN 0.583 nan 8.250 nan 0.000 0.442 136 C N -1.424 117.889 119.300 0.022 0.000 2.485 136 C HA 0.144 4.604 4.460 -0.000 0.000 0.277 136 C C 2.435 177.407 174.990 -0.030 0.000 1.376 136 C CA -0.373 58.641 59.018 -0.007 0.000 1.759 136 C CB -0.793 26.951 27.740 0.007 0.000 1.970 136 C HN 0.095 nan 8.230 nan 0.000 0.509 137 V N 1.733 121.642 119.914 -0.008 0.000 2.392 137 V HA -0.213 3.907 4.120 -0.000 0.000 0.249 137 V C 2.673 178.714 176.094 -0.088 0.000 1.059 137 V CA 2.116 64.402 62.300 -0.022 0.000 1.051 137 V CB -0.603 31.249 31.823 0.048 0.000 0.658 137 V HN 0.619 nan 8.190 nan 0.000 0.455 138 K N -0.274 120.041 120.400 -0.142 0.000 2.487 138 K HA 0.021 4.341 4.320 -0.000 0.000 0.192 138 K C 0.670 177.302 176.600 0.054 0.000 1.027 138 K CA -0.041 56.127 56.287 -0.198 0.000 1.054 138 K CB 0.018 32.271 32.500 -0.412 0.000 0.824 138 K HN 0.518 nan 8.250 nan 0.000 0.510 139 D N 0.943 121.301 120.400 -0.071 0.000 2.264 139 D HA -0.031 4.609 4.640 -0.000 0.000 0.249 139 D C 0.588 176.560 176.300 -0.546 0.000 1.070 139 D CA -0.003 53.900 54.000 -0.163 0.000 0.912 139 D CB 1.594 42.331 40.800 -0.105 0.000 1.193 139 D HN 0.018 nan 8.370 nan 0.000 0.427 140 Q N 2.567 121.959 119.800 -0.681 0.000 2.226 140 Q HA -0.164 4.176 4.340 -0.000 0.000 0.204 140 Q C 0.639 176.363 176.000 -0.461 0.000 0.975 140 Q CA 1.406 56.616 55.803 -0.989 0.000 0.866 140 Q CB 0.266 28.748 28.738 -0.427 0.000 0.915 140 Q HN 0.437 nan 8.270 nan 0.000 0.440 141 N N -1.050 117.495 118.700 -0.259 0.000 2.499 141 N HA 0.021 4.761 4.740 -0.000 0.000 0.182 141 N C 1.651 177.120 175.510 -0.068 0.000 1.034 141 N CA 0.963 53.956 53.050 -0.095 0.000 0.882 141 N CB -0.334 38.079 38.487 -0.124 0.000 1.125 141 N HN 0.283 nan 8.380 nan 0.000 0.436 142 G N 2.004 110.732 108.800 -0.119 0.000 2.450 142 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.220 142 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.220 142 G C 1.390 176.239 174.900 -0.085 0.000 1.130 142 G CA 1.452 46.504 45.100 -0.079 0.000 0.760 142 G HN 0.582 nan 8.290 nan 0.000 0.557 143 N N -0.576 118.025 118.700 -0.165 0.000 2.244 143 N HA -0.093 4.647 4.740 -0.000 0.000 0.183 143 N C 1.813 177.217 175.510 -0.176 0.000 1.016 143 N CA 1.568 54.514 53.050 -0.174 0.000 0.866 143 N CB -0.618 37.737 38.487 -0.219 0.000 0.980 143 N HN 0.503 nan 8.380 nan 0.000 0.430 144 H N -0.567 118.445 119.070 -0.096 0.000 2.326 144 H HA -0.043 4.513 4.556 -0.000 0.000 0.301 144 H C 2.280 177.564 175.328 -0.073 0.000 1.081 144 H CA 1.653 57.654 56.048 -0.079 0.000 1.334 144 H CB -0.209 29.497 29.762 -0.093 0.000 1.385 144 H HN 0.204 nan 8.280 nan 0.000 0.504 145 V N 0.431 120.378 119.914 0.056 0.000 2.282 145 V HA -0.247 3.873 4.120 -0.000 0.000 0.249 145 V C 1.991 178.073 176.094 -0.020 0.000 1.057 145 V CA 2.132 64.432 62.300 0.000 0.000 1.032 145 V CB -0.784 31.031 31.823 -0.013 0.000 0.645 145 V HN 0.302 nan 8.190 nan 0.000 0.447 146 V N 0.499 120.398 119.914 -0.025 0.000 2.407 146 V HA -0.273 3.847 4.120 -0.000 0.000 0.248 146 V C 2.740 178.800 176.094 -0.057 0.000 1.055 146 V CA 2.463 64.740 62.300 -0.037 0.000 1.049 146 V CB -1.004 30.809 31.823 -0.017 0.000 0.662 146 V HN 0.658 nan 8.190 nan 0.000 0.455 147 Q N 0.024 119.796 119.800 -0.047 0.000 2.020 147 Q HA -0.266 4.074 4.340 -0.000 0.000 0.202 147 Q C 2.347 178.294 176.000 -0.089 0.000 0.982 147 Q CA 1.701 57.469 55.803 -0.057 0.000 0.838 147 Q CB -0.287 28.433 28.738 -0.031 0.000 0.899 147 Q HN 0.454 nan 8.270 nan 0.000 0.423 148 K N 0.712 121.077 120.400 -0.060 0.000 2.059 148 K HA -0.185 4.135 4.320 -0.000 0.000 0.212 148 K C 2.041 178.576 176.600 -0.108 0.000 1.050 148 K CA 1.820 58.060 56.287 -0.078 0.000 0.927 148 K CB -0.458 32.009 32.500 -0.055 0.000 0.714 148 K HN 0.242 nan 8.250 nan 0.000 0.447 149 C N -0.084 119.160 119.300 -0.094 0.000 2.429 149 C HA -0.051 4.409 4.460 -0.000 0.000 0.277 149 C C 2.467 177.373 174.990 -0.140 0.000 1.262 149 C CA 0.579 59.537 59.018 -0.100 0.000 1.733 149 C CB -0.811 26.884 27.740 -0.074 0.000 2.010 149 C HN 0.474 nan 8.230 nan 0.000 0.483 150 I N 0.803 121.272 120.570 -0.168 0.000 2.315 150 I HA -0.188 3.982 4.170 -0.000 0.000 0.248 150 I C 2.514 178.411 176.117 -0.367 0.000 1.117 150 I CA 1.513 62.684 61.300 -0.216 0.000 1.404 150 I CB -0.479 37.417 38.000 -0.172 0.000 1.071 150 I HN 0.456 nan 8.210 nan 0.000 0.419 151 E N -0.222 119.721 120.200 -0.428 0.000 2.152 151 E HA -0.083 4.267 4.350 -0.000 0.000 0.192 151 E C 0.572 176.997 176.600 -0.292 0.000 0.983 151 E CA 0.581 56.629 56.400 -0.587 0.000 0.818 151 E CB 0.082 29.573 29.700 -0.347 0.000 0.758 151 E HN 0.469 nan 8.360 nan 0.000 0.467 152 C N 0.151 119.344 119.300 -0.179 0.000 2.401 152 C HA 0.541 5.001 4.460 -0.000 0.000 0.356 152 C C 0.153 175.094 174.990 -0.083 0.000 1.192 152 C CA -0.979 57.979 59.018 -0.100 0.000 2.028 152 C CB 1.551 29.237 27.740 -0.090 0.000 2.344 152 C HN 0.203 nan 8.230 nan 0.000 0.525 153 V N 1.623 121.511 119.914 -0.044 0.000 3.368 153 V HA -0.136 3.984 4.120 -0.000 0.000 0.484 153 V C -0.595 175.495 176.094 -0.006 0.000 0.682 153 V CA 0.135 62.420 62.300 -0.025 0.000 2.029 153 V CB -0.258 31.536 31.823 -0.047 0.000 2.476 153 V HN 1.073 nan 8.190 nan 0.000 0.502 154 D N 7.170 127.585 120.400 0.024 0.000 2.390 154 D HA 0.375 5.015 4.640 -0.000 0.000 0.249 154 D C -1.024 175.300 176.300 0.040 0.000 1.144 154 D CA -1.163 52.859 54.000 0.036 0.000 0.880 154 D CB 1.542 42.368 40.800 0.044 0.000 1.182 154 D HN 0.310 nan 8.370 nan 0.000 0.451 155 P HA -0.224 nan 4.420 nan 0.000 0.216 155 P C 1.564 178.885 177.300 0.036 0.000 1.157 155 P CA 0.681 63.798 63.100 0.029 0.000 0.880 155 P CB 0.137 31.858 31.700 0.035 0.000 0.791 156 V N 0.286 120.228 119.914 0.046 0.000 2.311 156 V HA -0.339 3.781 4.120 -0.000 0.000 0.256 156 V C 2.375 178.530 176.094 0.101 0.000 1.077 156 V CA 2.479 64.814 62.300 0.059 0.000 1.067 156 V CB -1.712 30.141 31.823 0.050 0.000 0.659 156 V HN 0.175 nan 8.190 nan 0.000 0.451 157 A N -1.364 121.536 122.820 0.133 0.000 2.206 157 A HA 0.121 4.441 4.320 -0.000 0.000 0.211 157 A C 1.733 179.482 177.584 0.275 0.000 1.158 157 A CA 0.744 52.940 52.037 0.265 0.000 0.761 157 A CB -0.297 18.865 19.000 0.271 0.000 0.801 157 A HN 0.573 nan 8.150 nan 0.000 0.473 158 L N -0.820 120.457 121.223 0.090 0.000 2.818 158 L HA 0.134 4.474 4.340 -0.000 0.000 0.243 158 L C 2.025 178.782 176.870 -0.190 0.000 1.185 158 L CA 0.003 54.777 54.840 -0.110 0.000 0.988 158 L CB -0.021 41.944 42.059 -0.157 0.000 1.292 158 L HN 0.511 nan 8.230 nan 0.000 0.519 159 Q N 1.242 121.045 119.800 0.006 0.000 2.079 159 Q HA -0.204 4.136 4.340 -0.000 0.000 0.200 159 Q C 2.178 178.162 176.000 -0.027 0.000 0.974 159 Q CA 2.047 57.850 55.803 0.001 0.000 0.840 159 Q CB -0.046 28.743 28.738 0.085 0.000 0.898 159 Q HN 0.680 nan 8.270 nan 0.000 0.430 160 F N -1.174 118.752 119.950 -0.040 0.000 2.293 160 F HA -0.056 4.471 4.527 -0.000 0.000 0.300 160 F C 1.589 177.305 175.800 -0.140 0.000 1.086 160 F CA 0.572 58.541 58.000 -0.051 0.000 1.375 160 F CB -0.327 38.678 39.000 0.009 0.000 1.045 160 F HN -0.030 nan 8.300 nan 0.000 0.516 161 I N 0.472 120.413 120.570 -1.049 0.000 2.233 161 I HA -0.211 3.959 4.170 -0.000 0.000 0.243 161 I C 2.433 177.998 176.117 -0.919 0.000 1.093 161 I CA 0.573 61.211 61.300 -1.105 0.000 1.380 161 I CB -0.484 36.778 38.000 -1.229 0.000 1.067 161 I HN 0.094 nan 8.210 nan 0.000 0.413 162 I N 1.290 121.521 120.570 -0.565 0.000 2.194 162 I HA -0.310 3.860 4.170 -0.000 0.000 0.246 162 I C 2.234 178.260 176.117 -0.151 0.000 1.093 162 I CA 1.682 62.806 61.300 -0.293 0.000 1.355 162 I CB -1.599 36.320 38.000 -0.135 0.000 1.046 162 I HN 0.352 nan 8.210 nan 0.000 0.413 163 N N 1.201 119.820 118.700 -0.134 0.000 2.120 163 N HA -0.109 4.631 4.740 -0.000 0.000 0.188 163 N C 1.893 177.403 175.510 0.000 0.000 1.024 163 N CA 1.657 54.689 53.050 -0.030 0.000 0.852 163 N CB -0.299 38.194 38.487 0.011 0.000 1.003 163 N HN 0.381 nan 8.380 nan 0.000 0.424 164 A N 0.301 123.093 122.820 -0.046 0.000 2.067 164 A HA 0.003 4.323 4.320 -0.000 0.000 0.219 164 A C 1.898 179.623 177.584 0.234 0.000 1.158 164 A CA 0.661 52.731 52.037 0.056 0.000 0.661 164 A CB -0.797 18.221 19.000 0.030 0.000 0.801 164 A HN 0.315 nan 8.150 nan 0.000 0.452 165 F N -0.061 119.858 119.950 -0.051 0.000 2.661 165 F HA 0.028 4.555 4.527 -0.000 0.000 0.298 165 F C 0.714 176.506 175.800 -0.015 0.000 1.137 165 F CA -0.087 57.888 58.000 -0.043 0.000 1.454 165 F CB 0.093 39.059 39.000 -0.057 0.000 1.103 165 F HN 0.051 nan 8.300 nan 0.000 0.577 166 K N 0.792 121.298 120.400 0.177 0.000 2.436 166 K HA 0.096 4.416 4.320 -0.000 0.000 0.282 166 K C 1.021 177.675 176.600 0.090 0.000 1.044 166 K CA 0.798 57.153 56.287 0.112 0.000 1.028 166 K CB 0.347 32.893 32.500 0.077 0.000 0.919 166 K HN 0.323 nan 8.250 nan 0.000 0.474 167 G N 2.494 111.344 108.800 0.083 0.000 2.179 167 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.260 167 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.260 167 G C 0.508 175.442 174.900 0.057 0.000 0.977 167 G CA -0.039 45.104 45.100 0.071 0.000 0.641 167 G HN 0.603 nan 8.290 nan 0.000 0.533 168 Q N -0.707 119.122 119.800 0.049 0.000 2.164 168 Q HA 0.370 4.710 4.340 -0.000 0.000 0.226 168 Q C 2.289 178.248 176.000 -0.069 0.000 0.813 168 Q CA 0.557 56.357 55.803 -0.004 0.000 0.978 168 Q CB 0.749 29.484 28.738 -0.004 0.000 1.149 168 Q HN 0.449 nan 8.270 nan 0.000 0.489 169 V N 0.374 120.271 119.914 -0.028 0.000 2.358 169 V HA -0.243 3.877 4.120 -0.000 0.000 0.246 169 V C 1.981 178.026 176.094 -0.081 0.000 1.047 169 V CA 1.744 63.995 62.300 -0.082 0.000 1.035 169 V CB -0.613 31.219 31.823 0.014 0.000 0.658 169 V HN 0.316 nan 8.190 nan 0.000 0.452 170 Y N 1.247 121.457 120.300 -0.151 0.000 2.114 170 Y HA -0.290 4.260 4.550 -0.000 0.000 0.284 170 Y C 2.975 178.773 175.900 -0.169 0.000 1.143 170 Y CA 2.074 60.042 58.100 -0.220 0.000 1.135 170 Y CB -0.472 37.687 38.460 -0.502 0.000 0.980 170 Y HN 0.265 nan 8.280 nan 0.000 0.499 171 S N -0.083 115.561 115.700 -0.093 0.000 2.370 171 S HA -0.215 4.255 4.470 -0.000 0.000 0.226 171 S C 2.015 176.508 174.600 -0.179 0.000 1.033 171 S CA 1.790 59.913 58.200 -0.129 0.000 1.011 171 S CB -0.699 62.475 63.200 -0.044 0.000 0.852 171 S HN 0.537 nan 8.310 nan 0.000 0.457 172 L N 0.698 121.785 121.223 -0.228 0.000 2.027 172 L HA -0.009 4.331 4.340 -0.000 0.000 0.206 172 L C 2.866 179.591 176.870 -0.241 0.000 1.074 172 L CA 1.415 56.078 54.840 -0.295 0.000 0.745 172 L CB -0.701 41.062 42.059 -0.493 0.000 0.898 172 L HN 0.314 nan 8.230 nan 0.000 0.433 173 S N -1.517 114.032 115.700 -0.252 0.000 2.474 173 S HA -0.135 4.335 4.470 -0.000 0.000 0.235 173 S C 1.706 176.192 174.600 -0.190 0.000 0.997 173 S CA 1.136 59.216 58.200 -0.200 0.000 0.949 173 S CB -0.100 62.992 63.200 -0.179 0.000 0.766 173 S HN 0.328 nan 8.310 nan 0.000 0.517 174 T N 0.932 115.319 114.554 -0.278 0.000 3.163 174 T HA 0.079 4.429 4.350 -0.000 0.000 0.252 174 T C -0.193 174.487 174.700 -0.033 0.000 1.056 174 T CA -0.081 61.879 62.100 -0.234 0.000 0.947 174 T CB -0.118 68.405 68.868 -0.575 0.000 1.016 174 T HN 0.345 nan 8.240 nan 0.000 0.554 175 H N 1.198 120.154 119.070 -0.189 0.000 2.538 175 H HA 0.309 4.865 4.556 -0.000 0.000 0.353 175 H C -2.210 172.766 175.328 -0.586 0.000 1.109 175 H CA -2.138 53.740 56.048 -0.283 0.000 1.192 175 H CB 2.885 32.503 29.762 -0.240 0.000 1.555 175 H HN -0.110 nan 8.280 nan 0.000 0.518 176 P HA -0.137 nan 4.420 nan 0.000 0.218 176 P C 0.661 177.452 177.300 -0.848 0.000 1.148 176 P CA 1.364 63.502 63.100 -1.603 0.000 0.822 176 P CB 0.244 30.961 31.700 -1.639 0.000 0.784 177 Y N -0.358 119.849 120.300 -0.155 0.000 2.353 177 Y HA 0.175 4.725 4.550 -0.000 0.000 0.294 177 Y C 2.995 178.831 175.900 -0.106 0.000 1.135 177 Y CA 0.446 58.489 58.100 -0.095 0.000 1.176 177 Y CB -1.175 37.274 38.460 -0.018 0.000 1.124 177 Y HN -0.084 nan 8.280 nan 0.000 0.537 178 G N 0.781 109.631 108.800 0.083 0.000 2.529 178 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.219 178 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.219 178 G C 0.815 175.606 174.900 -0.183 0.000 1.177 178 G CA 0.909 45.912 45.100 -0.161 0.000 0.773 178 G HN 0.502 nan 8.290 nan 0.000 0.573 179 C N -1.878 117.329 119.300 -0.156 0.000 2.676 179 C HA 0.800 5.260 4.460 -0.000 0.000 0.416 179 C C 1.356 176.268 174.990 -0.129 0.000 1.299 179 C CA -0.062 58.871 59.018 -0.143 0.000 2.048 179 C CB 0.935 28.615 27.740 -0.099 0.000 2.713 179 C HN 0.784 nan 8.230 nan 0.000 0.624 180 R N 0.201 120.633 120.500 -0.112 0.000 1.315 180 R HA -0.151 4.189 4.340 -0.000 0.000 0.068 180 R C 1.201 177.452 176.300 -0.081 0.000 0.938 180 R CA 1.362 57.403 56.100 -0.099 0.000 1.961 180 R CB -1.871 28.366 30.300 -0.105 0.000 0.371 180 R HN 0.594 nan 8.270 nan 0.000 0.715 181 V N 2.324 122.195 119.914 -0.072 0.000 2.453 181 V HA -0.173 3.947 4.120 -0.000 0.000 0.247 181 V C 2.240 178.359 176.094 0.042 0.000 1.048 181 V CA 2.027 64.329 62.300 0.002 0.000 1.049 181 V CB -0.467 31.393 31.823 0.061 0.000 0.672 181 V HN 0.284 nan 8.190 nan 0.000 0.457 182 I N 0.630 121.148 120.570 -0.087 0.000 2.163 182 I HA -0.300 3.870 4.170 -0.000 0.000 0.243 182 I C 2.638 178.711 176.117 -0.075 0.000 1.085 182 I CA 1.910 63.165 61.300 -0.074 0.000 1.347 182 I CB -1.198 36.700 38.000 -0.169 0.000 1.044 182 I HN 0.487 nan 8.210 nan 0.000 0.408 183 Q N -0.229 119.477 119.800 -0.156 0.000 2.079 183 Q HA -0.135 4.205 4.340 -0.000 0.000 0.200 183 Q C 2.369 178.203 176.000 -0.276 0.000 0.974 183 Q CA 0.754 56.337 55.803 -0.366 0.000 0.840 183 Q CB -0.232 28.299 28.738 -0.345 0.000 0.898 183 Q HN 0.291 nan 8.270 nan 0.000 0.430 184 R N 0.955 121.401 120.500 -0.090 0.000 2.083 184 R HA -0.079 4.261 4.340 -0.000 0.000 0.237 184 R C 2.166 178.525 176.300 0.099 0.000 1.137 184 R CA 1.079 57.200 56.100 0.036 0.000 0.951 184 R CB -0.691 29.628 30.300 0.032 0.000 0.851 184 R HN 0.328 nan 8.270 nan 0.000 0.434 185 I N 1.087 121.701 120.570 0.073 0.000 2.208 185 I HA -0.277 3.893 4.170 -0.000 0.000 0.245 185 I C 2.303 178.469 176.117 0.081 0.000 1.097 185 I CA 1.177 62.526 61.300 0.081 0.000 1.363 185 I CB -0.726 37.351 38.000 0.128 0.000 1.051 185 I HN 0.152 nan 8.210 nan 0.000 0.413 186 L N 0.563 121.825 121.223 0.066 0.000 2.079 186 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 186 L C 2.509 179.459 176.870 0.133 0.000 1.081 186 L CA 1.604 56.510 54.840 0.110 0.000 0.752 186 L CB -0.626 41.527 42.059 0.157 0.000 0.896 186 L HN 0.392 nan 8.230 nan 0.000 0.433 187 E N -1.198 119.064 120.200 0.103 0.000 2.285 187 E HA -0.177 4.173 4.350 -0.000 0.000 0.194 187 E C 1.473 177.963 176.600 -0.183 0.000 0.997 187 E CA 1.035 57.419 56.400 -0.028 0.000 0.845 187 E CB -0.122 29.532 29.700 -0.076 0.000 0.782 187 E HN 0.598 nan 8.360 nan 0.000 0.491 188 H N -0.478 118.594 119.070 0.003 0.000 2.681 188 H HA 0.263 4.819 4.556 -0.000 0.000 0.268 188 H C 0.333 175.656 175.328 -0.009 0.000 0.967 188 H CA 0.015 56.057 56.048 -0.010 0.000 1.233 188 H CB 0.551 30.300 29.762 -0.022 0.000 1.445 188 H HN 0.080 nan 8.280 nan 0.000 0.494 189 C N 1.963 121.316 119.300 0.088 0.000 2.459 189 C HA 0.339 4.799 4.460 -0.000 0.000 0.374 189 C C 1.130 176.139 174.990 0.032 0.000 1.241 189 C CA -0.729 58.316 59.018 0.044 0.000 2.352 189 C CB 0.842 28.595 27.740 0.020 0.000 2.490 189 C HN 0.545 nan 8.230 nan 0.000 0.583 190 T N 0.014 114.584 114.554 0.025 0.000 2.748 190 T HA 0.346 4.696 4.350 -0.000 0.000 0.304 190 T C 1.134 175.850 174.700 0.027 0.000 1.041 190 T CA 0.108 62.221 62.100 0.021 0.000 1.033 190 T CB 0.656 69.535 68.868 0.019 0.000 0.995 190 T HN 0.832 nan 8.240 nan 0.000 0.536 191 A N -0.068 122.769 122.820 0.027 0.000 1.972 191 A HA -0.072 4.247 4.320 -0.000 0.000 0.219 191 A C 2.261 179.867 177.584 0.037 0.000 1.169 191 A CA 1.781 53.839 52.037 0.036 0.000 0.635 191 A CB -0.984 18.036 19.000 0.034 0.000 0.810 191 A HN 1.029 nan 8.150 nan 0.000 0.446 192 E N -0.475 119.743 120.200 0.030 0.000 2.230 192 E HA -0.160 4.190 4.350 -0.000 0.000 0.192 192 E C 1.958 178.575 176.600 0.028 0.000 0.987 192 E CA 0.736 57.153 56.400 0.029 0.000 0.841 192 E CB -0.118 29.596 29.700 0.023 0.000 0.783 192 E HN 0.760 nan 8.360 nan 0.000 0.481 193 Q N -0.150 119.665 119.800 0.025 0.000 2.167 193 Q HA -0.100 4.240 4.340 -0.000 0.000 0.202 193 Q C 1.983 177.997 176.000 0.024 0.000 0.970 193 Q CA 1.952 57.767 55.803 0.020 0.000 0.855 193 Q CB 0.105 28.851 28.738 0.013 0.000 0.911 193 Q HN 0.338 nan 8.270 nan 0.000 0.438 194 T N -3.870 110.705 114.554 0.035 0.000 3.086 194 T HA 0.103 4.453 4.350 -0.000 0.000 0.250 194 T C 1.601 176.335 174.700 0.057 0.000 1.074 194 T CA 0.392 62.520 62.100 0.048 0.000 0.988 194 T CB 0.072 68.974 68.868 0.057 0.000 0.988 194 T HN -0.002 nan 8.240 nan 0.000 0.530 195 T N 3.587 118.173 114.554 0.053 0.000 2.624 195 T HA -0.123 4.227 4.350 -0.000 0.000 0.266 195 T C -0.557 174.183 174.700 0.066 0.000 1.050 195 T CA 2.266 64.402 62.100 0.061 0.000 1.163 195 T CB -1.403 67.495 68.868 0.050 0.000 0.861 195 T HN 0.452 nan 8.240 nan 0.000 0.443 196 P HA -0.058 nan 4.420 nan 0.000 0.217 196 P C 1.546 178.895 177.300 0.082 0.000 1.148 196 P CA 1.014 64.155 63.100 0.068 0.000 0.828 196 P CB -0.329 31.408 31.700 0.062 0.000 0.783 197 I N -0.658 119.964 120.570 0.086 0.000 2.163 197 I HA -0.168 4.002 4.170 -0.000 0.000 0.240 197 I C 2.499 178.651 176.117 0.058 0.000 1.081 197 I CA 1.221 62.573 61.300 0.087 0.000 1.353 197 I CB -1.698 36.362 38.000 0.099 0.000 1.054 197 I HN -0.053 nan 8.210 nan 0.000 0.407 198 L N 0.727 121.981 121.223 0.050 0.000 2.127 198 L HA -0.234 4.106 4.340 -0.000 0.000 0.211 198 L C 2.268 179.184 176.870 0.076 0.000 1.089 198 L CA 1.816 56.666 54.840 0.018 0.000 0.757 198 L CB -1.406 40.691 42.059 0.063 0.000 0.899 198 L HN 0.261 nan 8.230 nan 0.000 0.434 199 D N 0.154 120.620 120.400 0.111 0.000 2.104 199 D HA -0.197 4.443 4.640 -0.000 0.000 0.194 199 D C 2.172 178.527 176.300 0.093 0.000 0.994 199 D CA 1.296 55.365 54.000 0.116 0.000 0.830 199 D CB 0.047 40.895 40.800 0.079 0.000 0.959 199 D HN 0.440 nan 8.370 nan 0.000 0.452 200 E N -0.117 120.139 120.200 0.094 0.000 2.158 200 E HA -0.018 4.332 4.350 -0.000 0.000 0.191 200 E C 2.374 179.078 176.600 0.174 0.000 0.982 200 E CA 0.125 56.614 56.400 0.149 0.000 0.823 200 E CB 0.027 29.838 29.700 0.186 0.000 0.766 200 E HN 0.253 nan 8.360 nan 0.000 0.468 201 L N 0.257 121.524 121.223 0.073 0.000 2.042 201 L HA -0.229 4.111 4.340 -0.000 0.000 0.210 201 L C 2.284 179.123 176.870 -0.051 0.000 1.076 201 L CA 1.582 56.423 54.840 0.001 0.000 0.749 201 L CB -0.590 41.402 42.059 -0.113 0.000 0.893 201 L HN 0.241 nan 8.230 nan 0.000 0.432 202 H N -1.024 118.067 119.070 0.035 0.000 2.326 202 H HA -0.193 4.363 4.556 -0.000 0.000 0.301 202 H C 2.205 177.501 175.328 -0.053 0.000 1.081 202 H CA 1.221 57.268 56.048 -0.002 0.000 1.334 202 H CB 0.132 29.889 29.762 -0.010 0.000 1.385 202 H HN 0.194 nan 8.280 nan 0.000 0.504 203 E N 0.655 120.858 120.200 0.005 0.000 2.169 203 E HA -0.221 4.129 4.350 -0.000 0.000 0.202 203 E C 0.723 177.077 176.600 -0.410 0.000 1.016 203 E CA 1.576 57.826 56.400 -0.250 0.000 0.817 203 E CB -0.086 29.384 29.700 -0.384 0.000 0.736 203 E HN 0.631 nan 8.360 nan 0.000 0.462 204 H N -1.054 118.026 119.070 0.016 0.000 2.512 204 H HA 0.229 4.785 4.556 -0.000 0.000 0.276 204 H C -0.325 175.027 175.328 0.040 0.000 1.126 204 H CA 0.205 56.250 56.048 -0.004 0.000 1.060 204 H CB 0.115 29.884 29.762 0.013 0.000 1.646 204 H HN -0.053 nan 8.280 nan 0.000 0.571 205 T N 2.107 116.715 114.554 0.090 0.000 2.754 205 T HA 0.102 4.452 4.350 -0.000 0.000 0.282 205 T C 0.674 175.403 174.700 0.047 0.000 0.923 205 T CA 0.741 62.881 62.100 0.067 0.000 1.164 205 T CB 0.926 69.832 68.868 0.063 0.000 0.873 205 T HN 0.476 nan 8.240 nan 0.000 0.537 206 E N 1.763 121.987 120.200 0.042 0.000 1.966 206 E HA -0.121 4.229 4.350 -0.000 0.000 0.199 206 E C 1.405 178.012 176.600 0.013 0.000 0.777 206 E CA 0.421 56.826 56.400 0.009 0.000 1.830 206 E CB -1.015 28.689 29.700 0.005 0.000 4.100 206 E HN 0.539 nan 8.360 nan 0.000 0.711 207 Q N 0.550 120.393 119.800 0.072 0.000 2.123 207 Q HA 0.146 4.486 4.340 -0.000 0.000 0.199 207 Q C 2.155 178.249 176.000 0.157 0.000 0.966 207 Q CA 1.562 57.439 55.803 0.123 0.000 0.845 207 Q CB 0.154 28.978 28.738 0.144 0.000 0.907 207 Q HN 0.311 nan 8.270 nan 0.000 0.439 208 L N 0.342 121.663 121.223 0.162 0.000 2.095 208 L HA -0.072 4.268 4.340 -0.000 0.000 0.204 208 L C 2.300 179.155 176.870 -0.025 0.000 1.080 208 L CA 0.605 55.495 54.840 0.083 0.000 0.759 208 L CB -0.398 41.724 42.059 0.106 0.000 0.914 208 L HN 0.349 nan 8.230 nan 0.000 0.439 209 I N -2.468 118.082 120.570 -0.032 0.000 2.454 209 I HA -0.273 3.897 4.170 -0.000 0.000 0.254 209 I C 1.769 177.828 176.117 -0.096 0.000 1.156 209 I CA 1.410 62.668 61.300 -0.071 0.000 1.433 209 I CB -0.462 37.503 38.000 -0.060 0.000 1.082 209 I HN 0.313 nan 8.210 nan 0.000 0.432 210 Q N 0.969 120.687 119.800 -0.138 0.000 2.403 210 Q HA 0.091 4.431 4.340 -0.000 0.000 0.203 210 Q C -0.289 175.739 176.000 0.047 0.000 0.932 210 Q CA 0.105 55.798 55.803 -0.183 0.000 0.945 210 Q CB 0.003 28.540 28.738 -0.335 0.000 1.045 210 Q HN 0.584 nan 8.270 nan 0.000 0.511 211 D N 0.030 120.362 120.400 -0.114 0.000 2.163 211 D HA -0.001 4.639 4.640 -0.000 0.000 0.248 211 D C 1.108 176.980 176.300 -0.713 0.000 1.035 211 D CA -0.243 53.586 54.000 -0.285 0.000 0.872 211 D CB 1.081 41.747 40.800 -0.223 0.000 1.183 211 D HN 0.025 nan 8.370 nan 0.000 0.445 212 Q N 1.832 120.918 119.800 -1.191 0.000 2.096 212 Q HA -0.184 4.156 4.340 -0.000 0.000 0.204 212 Q C -0.162 175.260 176.000 -0.964 0.000 0.982 212 Q CA 1.202 55.875 55.803 -1.884 0.000 0.850 212 Q CB -0.324 27.501 28.738 -1.522 0.000 0.901 212 Q HN 0.555 nan 8.270 nan 0.000 0.422 213 Y N -0.989 119.121 120.300 -0.315 0.000 2.420 213 Y HA 0.568 5.118 4.550 -0.000 0.000 0.334 213 Y C 1.105 176.919 175.900 -0.142 0.000 1.094 213 Y CA -0.446 57.606 58.100 -0.080 0.000 1.126 213 Y CB 2.265 40.624 38.460 -0.168 0.000 1.217 213 Y HN 0.192 nan 8.280 nan 0.000 0.462 214 G N 1.536 110.385 108.800 0.082 0.000 3.151 214 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.197 214 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.197 214 G C 1.169 176.014 174.900 -0.092 0.000 1.682 214 G CA 0.171 45.230 45.100 -0.069 0.000 1.205 214 G HN 0.703 nan 8.290 nan 0.000 0.510 215 N N 0.848 119.434 118.700 -0.191 0.000 2.205 215 N HA -0.141 4.599 4.740 -0.000 0.000 0.186 215 N C 1.921 177.260 175.510 -0.285 0.000 1.015 215 N CA 2.005 54.907 53.050 -0.246 0.000 0.862 215 N CB -0.467 37.840 38.487 -0.300 0.000 0.986 215 N HN 0.609 nan 8.380 nan 0.000 0.429 216 Y N 1.281 121.566 120.300 -0.026 0.000 2.200 216 Y HA -0.082 4.468 4.550 -0.000 0.000 0.290 216 Y C 2.850 178.763 175.900 0.022 0.000 1.137 216 Y CA 1.087 59.192 58.100 0.009 0.000 1.163 216 Y CB -0.318 38.149 38.460 0.011 0.000 0.988 216 Y HN -0.125 nan 8.280 nan 0.000 0.518 217 V N 0.072 120.054 119.914 0.114 0.000 2.261 217 V HA -0.316 3.804 4.120 -0.000 0.000 0.246 217 V C 2.206 178.335 176.094 0.058 0.000 1.047 217 V CA 1.509 63.847 62.300 0.063 0.000 1.015 217 V CB -0.650 31.172 31.823 -0.002 0.000 0.642 217 V HN 0.354 nan 8.190 nan 0.000 0.446 218 I N 0.087 120.660 120.570 0.005 0.000 2.248 218 I HA -0.308 3.862 4.170 -0.000 0.000 0.248 218 I C 2.577 178.687 176.117 -0.012 0.000 1.107 218 I CA 1.713 63.005 61.300 -0.014 0.000 1.373 218 I CB -1.449 36.530 38.000 -0.034 0.000 1.055 218 I HN 0.487 nan 8.210 nan 0.000 0.418 219 Q N -0.524 119.267 119.800 -0.013 0.000 2.050 219 Q HA -0.263 4.077 4.340 -0.000 0.000 0.202 219 Q C 2.243 178.224 176.000 -0.031 0.000 0.980 219 Q CA 1.888 57.678 55.803 -0.022 0.000 0.840 219 Q CB -0.485 28.249 28.738 -0.007 0.000 0.898 219 Q HN 0.596 nan 8.270 nan 0.000 0.424 220 H N 0.290 119.343 119.070 -0.028 0.000 2.321 220 H HA -0.163 4.393 4.556 -0.000 0.000 0.295 220 H C 1.855 177.155 175.328 -0.047 0.000 1.102 220 H CA 1.935 57.977 56.048 -0.010 0.000 1.266 220 H CB -0.060 29.761 29.762 0.097 0.000 1.363 220 H HN 0.014 nan 8.280 nan 0.000 0.492 221 V N 0.620 120.558 119.914 0.041 0.000 2.343 221 V HA -0.262 3.858 4.120 -0.000 0.000 0.247 221 V C 2.683 178.692 176.094 -0.142 0.000 1.051 221 V CA 1.875 64.157 62.300 -0.029 0.000 1.036 221 V CB -0.627 31.199 31.823 0.005 0.000 0.654 221 V HN 0.431 nan 8.190 nan 0.000 0.451 222 L N 0.541 121.672 121.223 -0.153 0.000 2.042 222 L HA -0.229 4.111 4.340 -0.000 0.000 0.210 222 L C 2.518 179.074 176.870 -0.524 0.000 1.076 222 L CA 2.192 56.901 54.840 -0.218 0.000 0.749 222 L CB -0.719 41.263 42.059 -0.128 0.000 0.893 222 L HN 0.566 nan 8.230 nan 0.000 0.432 223 E N -1.892 117.867 120.200 -0.736 0.000 2.489 223 E HA -0.074 4.276 4.350 -0.000 0.000 0.193 223 E C 0.846 176.909 176.600 -0.894 0.000 1.057 223 E CA 0.523 56.247 56.400 -1.127 0.000 0.866 223 E CB 0.122 29.182 29.700 -1.067 0.000 0.916 223 E HN 0.611 nan 8.360 nan 0.000 0.500 224 H N -0.559 118.284 119.070 -0.378 0.000 3.950 224 H HA 0.216 4.772 4.556 -0.000 0.000 0.262 224 H C 1.060 176.270 175.328 -0.196 0.000 1.115 224 H CA 0.315 56.180 56.048 -0.305 0.000 1.171 224 H CB 0.240 29.718 29.762 -0.474 0.000 1.477 224 H HN 0.157 nan 8.280 nan 0.000 0.729 225 G N 1.770 110.528 108.800 -0.070 0.000 2.583 225 G HA2 0.191 4.151 3.960 -0.000 0.000 0.275 225 G HA3 0.191 4.151 3.960 -0.000 0.000 0.275 225 G C 0.191 175.093 174.900 0.003 0.000 1.342 225 G CA -0.366 44.728 45.100 -0.010 0.000 1.030 225 G HN -0.097 nan 8.290 nan 0.000 0.520 226 K N -0.489 119.926 120.400 0.025 0.000 2.202 226 K HA 0.156 4.476 4.320 -0.000 0.000 0.264 226 K C 1.315 177.932 176.600 0.028 0.000 1.010 226 K CA -0.612 55.692 56.287 0.028 0.000 0.940 226 K CB 1.298 33.821 32.500 0.037 0.000 0.983 226 K HN 0.517 nan 8.250 nan 0.000 0.475 227 Q N 2.245 122.058 119.800 0.023 0.000 2.133 227 Q HA -0.262 4.078 4.340 -0.000 0.000 0.208 227 Q C 1.440 177.455 176.000 0.026 0.000 0.991 227 Q CA 2.477 58.293 55.803 0.022 0.000 0.867 227 Q CB -0.038 28.710 28.738 0.018 0.000 0.911 227 Q HN 0.747 nan 8.270 nan 0.000 0.417 228 E N -0.947 119.269 120.200 0.026 0.000 2.106 228 E HA -0.187 4.163 4.350 -0.000 0.000 0.192 228 E C 1.389 178.013 176.600 0.040 0.000 0.984 228 E CA 1.369 57.781 56.400 0.020 0.000 0.806 228 E CB -0.326 29.380 29.700 0.010 0.000 0.750 228 E HN 0.329 nan 8.360 nan 0.000 0.458 229 D N 1.580 122.033 120.400 0.089 0.000 2.084 229 D HA -0.131 4.509 4.640 -0.000 0.000 0.196 229 D C 1.830 178.230 176.300 0.167 0.000 0.985 229 D CA 1.273 55.389 54.000 0.193 0.000 0.826 229 D CB -0.147 40.762 40.800 0.181 0.000 0.978 229 D HN 0.228 nan 8.370 nan 0.000 0.456 230 K N 0.670 121.117 120.400 0.078 0.000 2.077 230 K HA -0.142 4.178 4.320 -0.000 0.000 0.213 230 K C 2.324 178.955 176.600 0.053 0.000 1.051 230 K CA 1.554 57.869 56.287 0.047 0.000 0.929 230 K CB -0.143 32.370 32.500 0.021 0.000 0.715 230 K HN -0.023 nan 8.250 nan 0.000 0.451 231 S N 0.802 116.527 115.700 0.042 0.000 2.395 231 S HA -0.024 4.446 4.470 -0.000 0.000 0.225 231 S C 2.014 176.623 174.600 0.015 0.000 1.027 231 S CA 0.796 59.009 58.200 0.023 0.000 0.965 231 S CB -0.150 63.055 63.200 0.008 0.000 0.812 231 S HN 0.157 nan 8.310 nan 0.000 0.482 232 I N 1.766 122.339 120.570 0.005 0.000 2.208 232 I HA -0.186 3.984 4.170 -0.000 0.000 0.245 232 I C 2.113 178.255 176.117 0.043 0.000 1.097 232 I CA 1.042 62.318 61.300 -0.041 0.000 1.363 232 I CB -0.355 37.493 38.000 -0.254 0.000 1.051 232 I HN 0.232 nan 8.210 nan 0.000 0.413 233 L N -0.029 121.268 121.223 0.122 0.000 1.989 233 L HA -0.259 4.081 4.340 -0.000 0.000 0.211 233 L C 2.540 179.441 176.870 0.053 0.000 1.071 233 L CA 1.747 56.653 54.840 0.111 0.000 0.749 233 L CB -0.520 41.598 42.059 0.099 0.000 0.890 233 L HN 0.229 nan 8.230 nan 0.000 0.431 234 I N -0.069 120.525 120.570 0.040 0.000 2.163 234 I HA -0.315 3.855 4.170 -0.000 0.000 0.240 234 I C 2.252 178.378 176.117 0.015 0.000 1.081 234 I CA 1.515 62.830 61.300 0.025 0.000 1.353 234 I CB -0.375 37.641 38.000 0.025 0.000 1.054 234 I HN 0.359 nan 8.210 nan 0.000 0.407 235 N N 0.274 118.980 118.700 0.010 0.000 2.322 235 N HA -0.248 4.492 4.740 -0.000 0.000 0.189 235 N C 1.790 177.300 175.510 -0.000 0.000 1.012 235 N CA 1.623 54.673 53.050 -0.000 0.000 0.880 235 N CB -0.082 38.400 38.487 -0.008 0.000 0.967 235 N HN 0.158 nan 8.380 nan 0.000 0.439 236 S N -1.663 114.043 115.700 0.011 0.000 2.461 236 S HA 0.095 4.565 4.470 -0.000 0.000 0.228 236 S C 1.533 176.136 174.600 0.005 0.000 1.005 236 S CA 0.376 58.582 58.200 0.011 0.000 0.942 236 S CB -0.042 63.176 63.200 0.031 0.000 0.776 236 S HN 0.212 nan 8.310 nan 0.000 0.514 237 V N 2.062 121.979 119.914 0.006 0.000 2.992 237 V HA 0.213 4.333 4.120 -0.000 0.000 0.250 237 V C 0.626 176.717 176.094 -0.004 0.000 1.090 237 V CA 0.313 62.614 62.300 0.002 0.000 1.101 237 V CB -0.305 31.522 31.823 0.006 0.000 0.743 237 V HN 0.280 nan 8.190 nan 0.000 0.468 238 R N 1.053 121.549 120.500 -0.007 0.000 2.504 238 R HA 0.239 4.579 4.340 -0.000 0.000 0.291 238 R C 1.327 177.614 176.300 -0.021 0.000 0.974 238 R CA 0.797 56.887 56.100 -0.016 0.000 1.077 238 R CB -0.881 29.409 30.300 -0.017 0.000 0.926 238 R HN 0.524 nan 8.270 nan 0.000 0.407 239 G N 2.331 111.112 108.800 -0.031 0.000 2.213 239 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.236 239 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.236 239 G C 0.639 175.523 174.900 -0.027 0.000 0.991 239 G CA 0.278 45.355 45.100 -0.038 0.000 0.629 239 G HN 0.545 nan 8.290 nan 0.000 0.517 240 K N -0.135 120.256 120.400 -0.016 0.000 2.438 240 K HA 0.469 4.789 4.320 -0.000 0.000 0.206 240 K C 2.026 178.629 176.600 0.006 0.000 1.081 240 K CA 0.397 56.683 56.287 -0.003 0.000 1.053 240 K CB 0.961 33.460 32.500 -0.001 0.000 0.908 240 K HN 0.165 nan 8.250 nan 0.000 0.556 241 V N 1.731 121.645 119.914 0.000 0.000 2.370 241 V HA -0.299 3.821 4.120 -0.000 0.000 0.252 241 V C 2.078 178.189 176.094 0.029 0.000 1.068 241 V CA 1.795 64.102 62.300 0.012 0.000 1.061 241 V CB -0.339 31.485 31.823 0.003 0.000 0.656 241 V HN 0.327 nan 8.190 nan 0.000 0.455 242 L N 0.224 121.465 121.223 0.029 0.000 1.955 242 L HA -0.134 4.206 4.340 -0.000 0.000 0.213 242 L C 2.402 179.309 176.870 0.062 0.000 1.072 242 L CA 2.300 57.172 54.840 0.052 0.000 0.755 242 L CB -0.743 41.356 42.059 0.066 0.000 0.888 242 L HN 0.183 nan 8.230 nan 0.000 0.432 243 V N -0.224 119.724 119.914 0.056 0.000 2.261 243 V HA -0.313 3.807 4.120 -0.000 0.000 0.246 243 V C 2.635 178.773 176.094 0.072 0.000 1.047 243 V CA 2.148 64.487 62.300 0.064 0.000 1.015 243 V CB -0.916 30.937 31.823 0.050 0.000 0.642 243 V HN 0.480 nan 8.190 nan 0.000 0.446 244 L N 0.137 121.390 121.223 0.050 0.000 2.131 244 L HA -0.133 4.207 4.340 -0.000 0.000 0.210 244 L C 2.594 179.510 176.870 0.077 0.000 1.092 244 L CA 1.488 56.356 54.840 0.047 0.000 0.759 244 L CB -0.618 41.448 42.059 0.013 0.000 0.903 244 L HN 0.298 nan 8.230 nan 0.000 0.435 245 S N -0.630 115.116 115.700 0.077 0.000 2.447 245 S HA -0.168 4.302 4.470 -0.000 0.000 0.233 245 S C 1.674 176.356 174.600 0.138 0.000 1.006 245 S CA 1.001 59.258 58.200 0.096 0.000 0.957 245 S CB -0.114 63.136 63.200 0.084 0.000 0.773 245 S HN 0.513 nan 8.310 nan 0.000 0.507 246 Q N -0.324 119.558 119.800 0.136 0.000 2.319 246 Q HA 0.139 4.479 4.340 -0.000 0.000 0.202 246 Q C -0.001 176.089 176.000 0.150 0.000 0.896 246 Q CA -0.013 55.891 55.803 0.169 0.000 0.942 246 Q CB 0.205 29.016 28.738 0.122 0.000 1.083 246 Q HN 0.545 nan 8.270 nan 0.000 0.510 247 H N 0.972 120.033 119.070 -0.015 0.000 2.580 247 H HA 0.078 4.634 4.556 -0.000 0.000 0.322 247 H C 1.107 176.144 175.328 -0.486 0.000 1.082 247 H CA 0.115 56.077 56.048 -0.144 0.000 1.383 247 H CB 0.940 30.652 29.762 -0.083 0.000 1.450 247 H HN -0.103 nan 8.280 nan 0.000 0.505 248 K N 3.242 122.962 120.400 -1.134 0.000 2.127 248 K HA -0.206 4.114 4.320 -0.000 0.000 0.208 248 K C 0.497 176.413 176.600 -1.139 0.000 1.047 248 K CA 2.016 57.260 56.287 -1.738 0.000 0.927 248 K CB 0.038 31.612 32.500 -1.544 0.000 0.716 248 K HN 0.636 nan 8.250 nan 0.000 0.450 249 F N -1.169 118.688 119.950 -0.154 0.000 2.553 249 F HA 0.219 4.746 4.527 -0.000 0.000 0.282 249 F C 2.254 178.015 175.800 -0.066 0.000 1.089 249 F CA 0.086 58.028 58.000 -0.096 0.000 1.411 249 F CB -0.060 38.904 39.000 -0.061 0.000 1.125 249 F HN -0.009 nan 8.300 nan 0.000 0.610 250 A N 0.560 123.506 122.820 0.209 0.000 1.972 250 A HA -0.173 4.147 4.320 -0.000 0.000 0.219 250 A C 2.256 179.846 177.584 0.010 0.000 1.169 250 A CA 1.862 53.907 52.037 0.014 0.000 0.635 250 A CB -1.095 17.843 19.000 -0.104 0.000 0.810 250 A HN 0.394 nan 8.150 nan 0.000 0.446 251 S N 1.015 116.720 115.700 0.009 0.000 2.387 251 S HA -0.256 4.214 4.470 -0.000 0.000 0.230 251 S C 1.697 176.303 174.600 0.011 0.000 1.035 251 S CA 1.452 59.665 58.200 0.021 0.000 1.014 251 S CB -0.729 62.489 63.200 0.029 0.000 0.836 251 S HN 0.577 nan 8.310 nan 0.000 0.466 252 N N 1.626 120.309 118.700 -0.030 0.000 2.094 252 N HA -0.063 4.677 4.740 -0.000 0.000 0.191 252 N C 1.691 177.181 175.510 -0.032 0.000 1.023 252 N CA 1.489 54.514 53.050 -0.042 0.000 0.857 252 N CB -0.782 37.642 38.487 -0.105 0.000 1.013 252 N HN 0.408 nan 8.380 nan 0.000 0.426 253 V N 0.267 120.159 119.914 -0.036 0.000 2.488 253 V HA -0.079 4.041 4.120 -0.000 0.000 0.246 253 V C 2.343 178.441 176.094 0.006 0.000 1.046 253 V CA 0.737 63.022 62.300 -0.024 0.000 1.053 253 V CB -0.289 31.510 31.823 -0.041 0.000 0.679 253 V HN 0.039 nan 8.190 nan 0.000 0.458 254 V N 0.233 120.155 119.914 0.013 0.000 2.287 254 V HA -0.304 3.816 4.120 -0.000 0.000 0.248 254 V C 2.396 178.511 176.094 0.036 0.000 1.053 254 V CA 2.180 64.495 62.300 0.026 0.000 1.027 254 V CB -0.835 31.008 31.823 0.033 0.000 0.646 254 V HN 0.605 nan 8.190 nan 0.000 0.447 255 E N 0.011 120.237 120.200 0.042 0.000 2.086 255 E HA -0.262 4.088 4.350 -0.000 0.000 0.200 255 E C 2.345 178.974 176.600 0.048 0.000 1.012 255 E CA 1.389 57.818 56.400 0.049 0.000 0.812 255 E CB -0.186 29.545 29.700 0.053 0.000 0.743 255 E HN 0.475 nan 8.360 nan 0.000 0.453 256 K N 0.305 120.742 120.400 0.063 0.000 2.062 256 K HA -0.070 4.250 4.320 -0.000 0.000 0.205 256 K C 2.320 179.003 176.600 0.139 0.000 1.051 256 K CA 0.675 57.040 56.287 0.129 0.000 0.941 256 K CB -0.671 31.890 32.500 0.101 0.000 0.719 256 K HN 0.236 nan 8.250 nan 0.000 0.440 257 C N 0.758 120.102 119.300 0.075 0.000 2.385 257 C HA -0.146 4.314 4.460 -0.000 0.000 0.275 257 C C 2.900 177.917 174.990 0.045 0.000 1.207 257 C CA 1.358 60.411 59.018 0.059 0.000 1.760 257 C CB -1.010 26.750 27.740 0.034 0.000 2.051 257 C HN 0.447 nan 8.230 nan 0.000 0.467 258 V N -0.038 119.891 119.914 0.026 0.000 2.453 258 V HA -0.127 3.993 4.120 -0.000 0.000 0.247 258 V C 2.122 178.195 176.094 -0.034 0.000 1.048 258 V CA 2.763 65.064 62.300 0.002 0.000 1.049 258 V CB -1.260 30.566 31.823 0.005 0.000 0.672 258 V HN 0.558 nan 8.190 nan 0.000 0.457 259 T N 0.195 114.708 114.554 -0.069 0.000 2.684 259 T HA -0.158 4.192 4.350 -0.000 0.000 0.267 259 T C 1.730 176.235 174.700 -0.325 0.000 1.036 259 T CA 2.245 64.212 62.100 -0.222 0.000 1.148 259 T CB -0.478 68.199 68.868 -0.317 0.000 0.863 259 T HN 0.714 nan 8.240 nan 0.000 0.436 260 H N -0.064 118.995 119.070 -0.019 0.000 2.652 260 H HA 0.587 5.143 4.556 -0.000 0.000 0.274 260 H C 1.160 176.477 175.328 -0.018 0.000 1.021 260 H CA -0.136 55.897 56.048 -0.026 0.000 1.187 260 H CB -0.086 29.649 29.762 -0.046 0.000 1.505 260 H HN 0.319 nan 8.280 nan 0.000 0.530 261 A N 1.044 123.905 122.820 0.069 0.000 2.455 261 A HA 0.111 4.431 4.320 -0.000 0.000 0.244 261 A C 0.794 178.393 177.584 0.025 0.000 1.099 261 A CA 0.316 52.377 52.037 0.041 0.000 0.786 261 A CB 0.117 19.130 19.000 0.021 0.000 1.051 261 A HN 0.231 nan 8.150 nan 0.000 0.508 262 T N -0.633 113.933 114.554 0.019 0.000 2.913 262 T HA 0.489 4.839 4.350 -0.000 0.000 0.287 262 T C 1.962 176.665 174.700 0.004 0.000 1.008 262 T CA 0.533 62.640 62.100 0.013 0.000 1.067 262 T CB 0.852 69.728 68.868 0.013 0.000 0.996 262 T HN 1.076 nan 8.240 nan 0.000 0.513 263 R N 2.335 122.836 120.500 0.001 0.000 2.162 263 R HA -0.147 4.193 4.340 -0.000 0.000 0.245 263 R C 2.561 178.860 176.300 -0.002 0.000 1.129 263 R CA 3.057 59.156 56.100 -0.002 0.000 0.940 263 R CB -2.172 28.127 30.300 -0.002 0.000 0.875 263 R HN 0.912 nan 8.270 nan 0.000 0.437 264 G N 0.385 109.184 108.800 -0.000 0.000 2.440 264 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.218 264 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.218 264 G C 1.681 176.579 174.900 -0.002 0.000 1.154 264 G CA 1.054 46.153 45.100 -0.002 0.000 0.767 264 G HN 0.718 nan 8.290 nan 0.000 0.552 265 E N -0.270 119.930 120.200 0.000 0.000 2.112 265 E HA 0.045 4.395 4.350 -0.000 0.000 0.190 265 E C 2.724 179.324 176.600 -0.001 0.000 0.979 265 E CA -0.020 56.380 56.400 0.001 0.000 0.814 265 E CB -0.028 29.676 29.700 0.006 0.000 0.762 265 E HN 0.286 nan 8.360 nan 0.000 0.460 266 R N 0.273 120.773 120.500 -0.001 0.000 2.091 266 R HA -0.119 4.221 4.340 -0.000 0.000 0.238 266 R C 2.294 178.591 176.300 -0.005 0.000 1.136 266 R CA 1.789 57.886 56.100 -0.004 0.000 0.959 266 R CB -0.371 29.925 30.300 -0.008 0.000 0.856 266 R HN 0.138 nan 8.270 nan 0.000 0.437 267 T N -0.621 113.929 114.554 -0.006 0.000 2.833 267 T HA -0.105 4.245 4.350 -0.000 0.000 0.269 267 T C 1.764 176.458 174.700 -0.010 0.000 1.054 267 T CA 1.385 63.480 62.100 -0.007 0.000 1.135 267 T CB -0.263 68.601 68.868 -0.007 0.000 0.869 267 T HN 0.524 nan 8.240 nan 0.000 0.466 268 G N 0.638 109.431 108.800 -0.011 0.000 2.430 268 G HA2 0.042 4.002 3.960 -0.000 0.000 0.216 268 G HA3 0.042 4.002 3.960 -0.000 0.000 0.216 268 G C 1.447 176.336 174.900 -0.019 0.000 1.146 268 G CA 0.082 45.173 45.100 -0.016 0.000 0.793 268 G HN 0.391 nan 8.290 nan 0.000 0.537 269 L N 0.249 121.465 121.223 -0.012 0.000 1.988 269 L HA 0.095 4.435 4.340 -0.000 0.000 0.207 269 L C 2.614 179.477 176.870 -0.011 0.000 1.071 269 L CA 0.948 55.782 54.840 -0.010 0.000 0.744 269 L CB -0.315 41.743 42.059 -0.002 0.000 0.893 269 L HN 0.200 nan 8.230 nan 0.000 0.433 270 I N -0.183 120.383 120.570 -0.007 0.000 2.208 270 I HA -0.339 3.831 4.170 -0.000 0.000 0.245 270 I C 2.052 178.163 176.117 -0.010 0.000 1.097 270 I CA 1.831 63.128 61.300 -0.005 0.000 1.363 270 I CB -0.080 37.918 38.000 -0.003 0.000 1.051 270 I HN 0.357 nan 8.210 nan 0.000 0.413 271 D N 0.773 121.164 120.400 -0.015 0.000 2.182 271 D HA -0.292 4.348 4.640 -0.000 0.000 0.201 271 D C 2.099 178.377 176.300 -0.037 0.000 0.986 271 D CA 1.302 55.290 54.000 -0.021 0.000 0.847 271 D CB -0.036 40.752 40.800 -0.021 0.000 0.942 271 D HN 0.484 nan 8.370 nan 0.000 0.467 272 E N -0.731 119.442 120.200 -0.046 0.000 2.153 272 E HA -0.139 4.211 4.350 -0.000 0.000 0.194 272 E C 1.925 178.484 176.600 -0.068 0.000 0.988 272 E CA 0.755 57.110 56.400 -0.075 0.000 0.811 272 E CB 0.200 29.860 29.700 -0.067 0.000 0.746 272 E HN 0.133 nan 8.360 nan 0.000 0.466 273 V N 0.611 120.507 119.914 -0.030 0.000 2.244 273 V HA -0.282 3.838 4.120 -0.000 0.000 0.244 273 V C 2.486 178.583 176.094 0.005 0.000 1.042 273 V CA 1.585 63.882 62.300 -0.006 0.000 1.006 273 V CB -0.679 31.148 31.823 0.007 0.000 0.641 273 V HN 0.598 nan 8.190 nan 0.000 0.446 274 C N 1.271 120.572 119.300 0.002 0.000 2.385 274 C HA -0.072 4.388 4.460 -0.000 0.000 0.312 274 C C 1.255 176.260 174.990 0.025 0.000 1.472 274 C CA 0.794 59.820 59.018 0.013 0.000 1.775 274 C CB -2.226 25.519 27.740 0.008 0.000 1.662 274 C HN 0.623 nan 8.230 nan 0.000 0.583 275 T N 0.350 114.912 114.554 0.013 0.000 2.859 275 T HA 0.589 4.939 4.350 -0.000 0.000 0.281 275 T C -0.577 174.229 174.700 0.176 0.000 1.005 275 T CA 0.038 62.164 62.100 0.044 0.000 1.025 275 T CB 0.719 69.530 68.868 -0.095 0.000 0.977 275 T HN 0.465 nan 8.240 nan 0.000 0.458 276 F N 1.359 121.309 119.950 0.001 0.000 2.183 276 F HA -0.245 4.282 4.527 -0.000 0.000 0.318 276 F C 0.550 176.350 175.800 -0.001 0.000 1.293 276 F CA -0.643 57.358 58.000 0.000 0.000 0.912 276 F CB 0.022 39.024 39.000 0.004 0.000 4.134 276 F HN 0.769 nan 8.300 nan 0.000 0.138 277 N N -0.818 117.907 118.700 0.041 0.000 2.445 277 N HA 0.058 4.798 4.740 -0.000 0.000 0.204 277 N C 0.608 176.100 175.510 -0.030 0.000 1.098 277 N CA 0.414 53.462 53.050 -0.002 0.000 0.859 277 N CB 0.007 38.475 38.487 -0.033 0.000 1.249 277 N HN 0.459 nan 8.380 nan 0.000 0.462 278 D N 0.732 121.086 120.400 -0.077 0.000 2.218 278 D HA -0.074 4.566 4.640 -0.000 0.000 0.204 278 D C 0.679 176.992 176.300 0.022 0.000 0.976 278 D CA 0.963 54.926 54.000 -0.062 0.000 0.853 278 D CB -0.130 40.617 40.800 -0.089 0.000 0.939 278 D HN 0.536 nan 8.370 nan 0.000 0.481 279 N N 0.169 118.912 118.700 0.072 0.000 2.439 279 N HA 0.094 4.834 4.740 -0.000 0.000 0.176 279 N C 1.827 177.399 175.510 0.104 0.000 1.029 279 N CA 0.508 53.630 53.050 0.119 0.000 0.886 279 N CB 0.149 38.756 38.487 0.200 0.000 1.057 279 N HN -0.016 nan 8.380 nan 0.000 0.437 280 A N 1.265 124.144 122.820 0.098 0.000 1.851 280 A HA -0.073 4.247 4.320 -0.000 0.000 0.216 280 A C 1.478 179.099 177.584 0.061 0.000 1.195 280 A CA 1.222 53.303 52.037 0.074 0.000 0.622 280 A CB -0.758 18.281 19.000 0.065 0.000 0.831 280 A HN 0.107 nan 8.150 nan 0.000 0.444 281 L N -3.046 118.216 121.223 0.064 0.000 2.699 281 L HA 0.257 4.597 4.340 -0.000 0.000 0.146 281 L C 1.875 178.828 176.870 0.137 0.000 1.639 281 L CA 0.679 55.568 54.840 0.082 0.000 2.637 281 L CB -0.597 41.506 42.059 0.074 0.000 2.909 281 L HN 0.569 nan 8.230 nan 0.000 0.694 282 H N -0.783 118.283 119.070 -0.007 0.000 1.457 282 H HA -0.314 4.242 4.556 -0.000 0.000 0.091 282 H C 1.699 177.024 175.328 -0.005 0.000 1.089 282 H CA 2.522 58.564 56.048 -0.009 0.000 1.900 282 H CB -1.472 28.285 29.762 -0.008 0.000 2.256 282 H HN 0.284 nan 8.280 nan 0.000 0.961 283 V N 0.094 120.096 119.914 0.147 0.000 2.217 283 V HA -0.399 3.721 4.120 -0.000 0.000 0.248 283 V C 2.774 178.896 176.094 0.047 0.000 1.050 283 V CA 2.703 65.049 62.300 0.076 0.000 1.007 283 V CB -0.767 31.109 31.823 0.087 0.000 0.639 283 V HN 0.399 nan 8.190 nan 0.000 0.452 284 M N -1.143 118.490 119.600 0.056 0.000 2.144 284 M HA -0.178 4.302 4.480 -0.000 0.000 0.260 284 M C 2.087 178.392 176.300 0.008 0.000 1.067 284 M CA 1.968 57.291 55.300 0.040 0.000 1.095 284 M CB -0.977 31.650 32.600 0.045 0.000 1.365 284 M HN 0.365 nan 8.290 nan 0.000 0.406 285 M N -1.270 118.331 119.600 0.001 0.000 2.447 285 M HA -0.029 4.451 4.480 -0.000 0.000 0.266 285 M C 1.963 178.224 176.300 -0.065 0.000 1.120 285 M CA 0.949 56.229 55.300 -0.033 0.000 1.166 285 M CB -0.775 31.814 32.600 -0.017 0.000 1.349 285 M HN 0.209 nan 8.290 nan 0.000 0.463 286 K N 0.371 120.735 120.400 -0.061 0.000 2.025 286 K HA -0.084 4.236 4.320 -0.000 0.000 0.207 286 K C 0.813 177.349 176.600 -0.107 0.000 1.049 286 K CA 0.585 56.809 56.287 -0.105 0.000 0.933 286 K CB -0.240 32.166 32.500 -0.158 0.000 0.714 286 K HN 0.338 nan 8.250 nan 0.000 0.438 287 D N 1.373 121.729 120.400 -0.073 0.000 2.533 287 D HA -0.099 4.541 4.640 -0.000 0.000 0.236 287 D C 0.948 177.175 176.300 -0.122 0.000 1.137 287 D CA 0.227 54.182 54.000 -0.074 0.000 0.867 287 D CB 0.964 41.765 40.800 0.002 0.000 1.170 287 D HN 0.251 nan 8.370 nan 0.000 0.474 288 Q N 2.797 122.458 119.800 -0.231 0.000 2.364 288 Q HA -0.186 4.154 4.340 -0.000 0.000 0.207 288 Q C 0.909 176.811 176.000 -0.164 0.000 0.970 288 Q CA 1.346 56.979 55.803 -0.282 0.000 0.888 288 Q CB -0.106 28.345 28.738 -0.479 0.000 0.951 288 Q HN 0.678 nan 8.270 nan 0.000 0.469 289 Y N 0.295 120.660 120.300 0.109 0.000 2.314 289 Y HA 0.290 4.840 4.550 -0.000 0.000 0.294 289 Y C 2.669 178.666 175.900 0.162 0.000 1.139 289 Y CA 0.048 58.235 58.100 0.144 0.000 1.162 289 Y CB 0.013 38.485 38.460 0.021 0.000 1.121 289 Y HN 0.170 nan 8.280 nan 0.000 0.529 290 A N 1.232 124.184 122.820 0.220 0.000 2.015 290 A HA -0.190 4.130 4.320 -0.000 0.000 0.219 290 A C 1.940 179.571 177.584 0.079 0.000 1.163 290 A CA 1.662 53.781 52.037 0.137 0.000 0.646 290 A CB -0.943 18.114 19.000 0.096 0.000 0.806 290 A HN 0.673 nan 8.150 nan 0.000 0.448 291 N N -1.255 117.449 118.700 0.007 0.000 2.331 291 N HA -0.180 4.560 4.740 -0.000 0.000 0.180 291 N C 1.378 176.799 175.510 -0.149 0.000 1.019 291 N CA 1.349 54.332 53.050 -0.112 0.000 0.881 291 N CB -0.477 37.877 38.487 -0.222 0.000 0.972 291 N HN 0.547 nan 8.380 nan 0.000 0.435 292 Y N 0.992 121.310 120.300 0.030 0.000 2.439 292 Y HA 0.019 4.569 4.550 -0.000 0.000 0.292 292 Y C 2.590 178.509 175.900 0.032 0.000 1.130 292 Y CA 0.441 58.561 58.100 0.033 0.000 1.254 292 Y CB -0.051 38.438 38.460 0.048 0.000 1.000 292 Y HN -0.098 nan 8.280 nan 0.000 0.554 293 V N -0.959 119.060 119.914 0.174 0.000 2.358 293 V HA -0.244 3.876 4.120 -0.000 0.000 0.246 293 V C 2.172 178.304 176.094 0.063 0.000 1.047 293 V CA 1.578 63.942 62.300 0.107 0.000 1.035 293 V CB -0.748 31.130 31.823 0.091 0.000 0.658 293 V HN 0.261 nan 8.190 nan 0.000 0.452 294 V N -0.455 119.484 119.914 0.041 0.000 2.332 294 V HA -0.358 3.762 4.120 -0.000 0.000 0.248 294 V C 2.380 178.483 176.094 0.014 0.000 1.055 294 V CA 2.105 64.415 62.300 0.017 0.000 1.038 294 V CB -0.974 30.849 31.823 0.000 0.000 0.651 294 V HN 0.535 nan 8.190 nan 0.000 0.450 295 Q N -0.337 119.471 119.800 0.015 0.000 2.061 295 Q HA -0.219 4.121 4.340 -0.000 0.000 0.204 295 Q C 2.511 178.534 176.000 0.038 0.000 0.984 295 Q CA 1.439 57.255 55.803 0.022 0.000 0.846 295 Q CB -0.207 28.550 28.738 0.031 0.000 0.902 295 Q HN 0.391 nan 8.270 nan 0.000 0.421 296 K N 0.535 120.969 120.400 0.058 0.000 2.063 296 K HA -0.102 4.218 4.320 -0.000 0.000 0.208 296 K C 1.869 178.481 176.600 0.019 0.000 1.048 296 K CA 1.395 57.706 56.287 0.040 0.000 0.928 296 K CB -0.244 32.283 32.500 0.045 0.000 0.713 296 K HN 0.294 nan 8.250 nan 0.000 0.442 297 M N -0.275 119.337 119.600 0.020 0.000 2.358 297 M HA -0.127 4.353 4.480 -0.000 0.000 0.264 297 M C 1.943 178.246 176.300 0.005 0.000 1.064 297 M CA 1.121 56.427 55.300 0.010 0.000 1.093 297 M CB -0.169 32.438 32.600 0.011 0.000 1.401 297 M HN 0.022 nan 8.290 nan 0.000 0.440 298 I N -0.228 120.346 120.570 0.007 0.000 2.406 298 I HA -0.218 3.952 4.170 -0.000 0.000 0.249 298 I C 1.529 177.648 176.117 0.003 0.000 1.122 298 I CA 0.892 62.195 61.300 0.004 0.000 1.431 298 I CB -0.267 37.735 38.000 0.003 0.000 1.087 298 I HN 0.154 nan 8.210 nan 0.000 0.424 299 D N 0.189 120.592 120.400 0.005 0.000 2.350 299 D HA -0.078 4.562 4.640 -0.000 0.000 0.216 299 D C 1.638 177.933 176.300 -0.008 0.000 0.968 299 D CA 1.132 55.132 54.000 0.001 0.000 0.894 299 D CB 0.195 40.998 40.800 0.005 0.000 0.909 299 D HN 0.358 nan 8.370 nan 0.000 0.520 300 V N -2.932 116.976 119.914 -0.010 0.000 3.253 300 V HA 0.314 4.433 4.120 -0.000 0.000 0.320 300 V C 0.517 176.604 176.094 -0.012 0.000 1.442 300 V CA -0.323 61.967 62.300 -0.017 0.000 1.097 300 V CB 0.158 31.963 31.823 -0.030 0.000 1.008 300 V HN -0.107 nan 8.190 nan 0.000 0.463 301 S N -0.046 115.650 115.700 -0.007 0.000 2.721 301 S HA 0.730 5.200 4.470 -0.000 0.000 0.296 301 S C 0.422 175.020 174.600 -0.004 0.000 1.093 301 S CA 0.142 58.338 58.200 -0.005 0.000 0.959 301 S CB 2.604 65.802 63.200 -0.004 0.000 1.301 301 S HN 0.457 nan 8.310 nan 0.000 0.550 302 E N -0.344 119.854 120.200 -0.003 0.000 3.499 302 E HA 0.123 4.473 4.350 -0.000 0.000 0.277 302 E C -1.605 174.994 176.600 -0.001 0.000 1.214 302 E CA -0.139 56.260 56.400 -0.002 0.000 1.935 302 E CB -0.608 29.091 29.700 -0.002 0.000 1.940 302 E HN 0.435 nan 8.360 nan 0.000 0.920 303 P HA 0.071 nan 4.420 nan 0.000 0.229 303 P C 1.013 178.313 177.300 -0.000 0.000 1.160 303 P CA 1.045 64.144 63.100 -0.000 0.000 0.777 303 P CB 0.035 31.735 31.700 -0.000 0.000 0.814 304 T N -0.600 113.954 114.554 -0.001 0.000 2.857 304 T HA -0.133 4.217 4.350 -0.000 0.000 0.266 304 T C 1.850 176.550 174.700 -0.000 0.000 1.048 304 T CA 0.967 63.066 62.100 -0.001 0.000 1.139 304 T CB -0.384 68.483 68.868 -0.002 0.000 0.874 304 T HN 0.225 nan 8.240 nan 0.000 0.455 305 Q N 0.478 120.277 119.800 -0.000 0.000 2.077 305 Q HA -0.131 4.209 4.340 -0.000 0.000 0.206 305 Q C 2.314 178.315 176.000 0.001 0.000 0.989 305 Q CA 1.182 56.985 55.803 0.000 0.000 0.853 305 Q CB -0.330 28.408 28.738 -0.000 0.000 0.907 305 Q HN 0.375 nan 8.270 nan 0.000 0.418 306 L N 1.128 122.352 121.223 0.001 0.000 1.997 306 L HA -0.275 4.065 4.340 -0.000 0.000 0.216 306 L C 1.969 178.840 176.870 0.003 0.000 1.074 306 L CA 2.031 56.872 54.840 0.002 0.000 0.763 306 L CB -0.718 41.342 42.059 0.001 0.000 0.890 306 L HN 0.305 nan 8.230 nan 0.000 0.434 307 K N -0.399 120.003 120.400 0.003 0.000 2.211 307 K HA -0.190 4.130 4.320 -0.000 0.000 0.204 307 K C 2.037 178.641 176.600 0.006 0.000 1.047 307 K CA 0.896 57.185 56.287 0.005 0.000 0.935 307 K CB -0.058 32.444 32.500 0.004 0.000 0.728 307 K HN 0.349 nan 8.250 nan 0.000 0.452 308 K N 0.858 121.261 120.400 0.005 0.000 2.202 308 K HA 0.109 4.429 4.320 -0.000 0.000 0.201 308 K C 1.712 178.316 176.600 0.007 0.000 1.051 308 K CA 0.213 56.504 56.287 0.007 0.000 0.977 308 K CB 0.124 32.627 32.500 0.005 0.000 0.792 308 K HN 0.056 nan 8.250 nan 0.000 0.469 309 L N 1.746 122.971 121.223 0.004 0.000 2.821 309 L HA -0.008 4.332 4.340 -0.000 0.000 0.254 309 L C 0.548 177.420 176.870 0.004 0.000 1.151 309 L CA 0.007 54.849 54.840 0.003 0.000 0.937 309 L CB -0.299 41.761 42.059 0.001 0.000 1.141 309 L HN -0.014 nan 8.230 nan 0.000 0.425 310 M N -0.487 119.117 119.600 0.007 0.000 3.700 310 M HA 0.012 4.492 4.480 -0.000 0.000 0.190 310 M C 1.325 177.633 176.300 0.013 0.000 1.422 310 M CA 0.480 55.786 55.300 0.009 0.000 1.646 310 M CB -0.959 31.648 32.600 0.012 0.000 1.154 310 M HN 0.211 nan 8.290 nan 0.000 0.506 311 T N -3.258 111.302 114.554 0.009 0.000 3.151 311 T HA 0.204 4.554 4.350 -0.000 0.000 0.239 311 T C 0.306 175.011 174.700 0.008 0.000 0.979 311 T CA -0.551 61.556 62.100 0.011 0.000 1.194 311 T CB 0.098 68.970 68.868 0.007 0.000 0.982 311 T HN 0.133 nan 8.240 nan 0.000 0.428 312 K N 1.970 122.371 120.400 0.002 0.000 4.789 312 K HA -0.109 4.211 4.320 -0.000 0.000 0.520 312 K C 0.507 177.107 176.600 -0.000 0.000 1.309 312 K CA 0.115 56.401 56.287 -0.001 0.000 1.141 312 K CB -2.118 30.382 32.500 -0.000 0.000 1.885 312 K HN 0.739 nan 8.250 nan 0.000 0.283 313 I N 0.000 120.565 120.570 -0.009 0.000 2.984 313 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 313 I CA 0.000 61.293 61.300 -0.012 0.000 1.566 313 I CB 0.000 37.992 38.000 -0.014 0.000 1.214 313 I HN 0.000 nan 8.210 nan 0.000 0.494