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 1q1g_1_B DATA FIRST_RESID 3 DATA SEQUENCE NLLRHLKISK EQITPVVLVV GDPGRVDKIK VVCDSYVDLA YNREYKSVEC DATA SEQUENCE HYKGQKFLCV SHGVGSAGCA VCFEELCQNG AKVIIRAGSC GSLQPDLIKR DATA SEQUENCE GDICICNAAV REDRVSHLLI HGDFPAVGDF DVYDTLNKCA QELNVPVFNG DATA SEQUENCE ISVSSDMYYP NKIIPSRLED YSKANAAVVE MELATLMVIG TLRKVKTGGI DATA SEQUENCE LIVDGCPFKW DEGDFDNNLV PHQLENMIKI ALGACAKLAT KYA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.503 175.510 -0.011 0.000 1.280 3 N CA 0.000 53.044 53.050 -0.010 0.000 0.885 3 N CB 0.000 38.478 38.487 -0.015 0.000 1.341 4 L N 0.667 121.881 121.223 -0.015 0.000 2.421 4 L HA 0.443 4.783 4.340 -0.000 0.000 0.263 4 L C 0.277 177.128 176.870 -0.032 0.000 1.122 4 L CA -1.104 53.726 54.840 -0.016 0.000 0.804 4 L CB 0.636 42.689 42.059 -0.010 0.000 1.150 4 L HN 0.359 nan 8.230 nan 0.000 0.457 5 L N 1.987 123.193 121.223 -0.029 0.000 2.499 5 L HA 0.047 4.387 4.340 -0.000 0.000 0.273 5 L C 1.731 178.550 176.870 -0.086 0.000 1.195 5 L CA 0.199 55.012 54.840 -0.046 0.000 0.882 5 L CB 0.222 42.261 42.059 -0.032 0.000 1.133 5 L HN 0.707 nan 8.230 nan 0.000 0.483 6 R N 1.856 122.268 120.500 -0.147 0.000 2.159 6 R HA -0.223 4.117 4.340 -0.000 0.000 0.249 6 R C 1.469 177.501 176.300 -0.447 0.000 1.136 6 R CA 2.068 57.976 56.100 -0.319 0.000 0.951 6 R CB -0.015 30.029 30.300 -0.425 0.000 0.876 6 R HN 0.685 nan 8.270 nan 0.000 0.440 7 H N -1.403 117.657 119.070 -0.016 0.000 2.885 7 H HA 0.119 4.675 4.556 -0.000 0.000 0.260 7 H C 1.853 177.200 175.328 0.031 0.000 0.985 7 H CA 0.322 56.381 56.048 0.020 0.000 1.210 7 H CB 0.460 30.228 29.762 0.011 0.000 1.466 7 H HN 0.226 nan 8.280 nan 0.000 0.493 8 L N 0.527 121.771 121.223 0.035 0.000 2.341 8 L HA -0.023 4.316 4.340 -0.000 0.000 0.214 8 L C 0.616 177.533 176.870 0.077 0.000 1.115 8 L CA 0.366 55.231 54.840 0.042 0.000 0.820 8 L CB 0.105 42.151 42.059 -0.022 0.000 0.944 8 L HN -0.016 nan 8.230 nan 0.000 0.452 9 K N 1.081 121.505 120.400 0.041 0.000 3.129 9 K HA -0.173 4.147 4.320 -0.000 0.000 0.273 9 K C -0.310 176.311 176.600 0.034 0.000 1.123 9 K CA 0.936 57.244 56.287 0.036 0.000 0.800 9 K CB -2.286 30.252 32.500 0.063 0.000 1.238 9 K HN 0.565 nan 8.250 nan 0.000 0.492 10 I N -2.841 117.743 120.570 0.023 0.000 2.892 10 I HA 0.541 4.711 4.170 -0.000 0.000 0.306 10 I C 0.681 176.804 176.117 0.010 0.000 1.078 10 I CA -0.977 60.336 61.300 0.022 0.000 1.032 10 I CB 2.312 40.328 38.000 0.027 0.000 1.229 10 I HN 0.059 nan 8.210 nan 0.000 0.435 11 S N 2.724 118.431 115.700 0.011 0.000 2.632 11 S HA 0.267 4.737 4.470 -0.000 0.000 0.267 11 S C 0.792 175.395 174.600 0.005 0.000 1.276 11 S CA -0.519 57.685 58.200 0.006 0.000 0.998 11 S CB 1.756 64.960 63.200 0.008 0.000 0.953 11 S HN 0.915 nan 8.310 nan 0.000 0.547 12 K N 0.788 121.190 120.400 0.002 0.000 2.097 12 K HA -0.129 4.191 4.320 -0.000 0.000 0.206 12 K C 1.762 178.366 176.600 0.006 0.000 1.049 12 K CA 1.530 57.819 56.287 0.002 0.000 0.933 12 K CB -0.253 32.247 32.500 0.000 0.000 0.717 12 K HN 0.800 nan 8.250 nan 0.000 0.442 13 E N 0.569 120.774 120.200 0.008 0.000 2.338 13 E HA -0.217 4.133 4.350 -0.000 0.000 0.197 13 E C 1.192 177.801 176.600 0.015 0.000 1.007 13 E CA 1.079 57.486 56.400 0.012 0.000 0.849 13 E CB -0.226 29.482 29.700 0.013 0.000 0.774 13 E HN 0.529 nan 8.360 nan 0.000 0.506 14 Q N 0.293 120.101 119.800 0.014 0.000 2.403 14 Q HA 0.234 4.574 4.340 -0.000 0.000 0.203 14 Q C 0.389 176.398 176.000 0.015 0.000 0.932 14 Q CA -0.001 55.811 55.803 0.016 0.000 0.945 14 Q CB 0.339 29.087 28.738 0.017 0.000 1.045 14 Q HN 0.290 nan 8.270 nan 0.000 0.511 15 I N 2.226 122.803 120.570 0.012 0.000 2.325 15 I HA 0.073 4.242 4.170 -0.000 0.000 0.291 15 I C 0.567 176.689 176.117 0.008 0.000 1.019 15 I CA -0.411 60.894 61.300 0.009 0.000 1.302 15 I CB 1.244 39.246 38.000 0.003 0.000 1.401 15 I HN 0.017 nan 8.210 nan 0.000 0.485 16 T N 3.963 118.525 114.554 0.014 0.000 2.899 16 T HA 0.306 4.656 4.350 -0.000 0.000 0.284 16 T C -1.419 173.267 174.700 -0.023 0.000 1.004 16 T CA -1.759 60.353 62.100 0.019 0.000 1.043 16 T CB 1.454 70.358 68.868 0.060 0.000 1.013 16 T HN 0.396 nan 8.240 nan 0.000 0.518 17 P HA -0.014 nan 4.420 nan 0.000 0.219 17 P C 0.164 177.301 177.300 -0.272 0.000 1.146 17 P CA 0.512 63.483 63.100 -0.215 0.000 0.808 17 P CB 0.029 31.568 31.700 -0.268 0.000 0.779 18 V N 0.871 120.712 119.914 -0.122 0.000 2.459 18 V HA 0.323 4.443 4.120 -0.000 0.000 0.295 18 V C 0.093 176.182 176.094 -0.008 0.000 1.029 18 V CA -0.706 61.536 62.300 -0.097 0.000 0.874 18 V CB 2.349 34.143 31.823 -0.049 0.000 0.985 18 V HN -0.247 nan 8.190 nan 0.000 0.438 19 V N 5.486 125.367 119.914 -0.055 0.000 2.760 19 V HA 0.501 4.621 4.120 -0.000 0.000 0.309 19 V C -0.829 175.238 176.094 -0.046 0.000 1.077 19 V CA -0.675 61.623 62.300 -0.003 0.000 0.910 19 V CB 2.045 33.872 31.823 0.006 0.000 1.008 19 V HN 0.672 nan 8.190 nan 0.000 0.424 20 L N 6.502 127.719 121.223 -0.010 0.000 2.287 20 L HA 0.823 5.163 4.340 -0.000 0.000 0.287 20 L C -0.343 176.541 176.870 0.022 0.000 1.022 20 L CA -0.142 54.673 54.840 -0.040 0.000 0.814 20 L CB 1.644 43.662 42.059 -0.069 0.000 1.217 20 L HN 0.620 nan 8.230 nan 0.000 0.420 21 V N 4.056 123.998 119.914 0.047 0.000 2.555 21 V HA 0.906 5.026 4.120 -0.000 0.000 0.302 21 V C -0.572 175.543 176.094 0.034 0.000 1.038 21 V CA -0.537 61.832 62.300 0.115 0.000 0.887 21 V CB 1.562 33.606 31.823 0.369 0.000 0.991 21 V HN 0.546 nan 8.190 nan 0.000 0.434 22 V N 3.248 123.073 119.914 -0.148 0.000 3.126 22 V HA 0.739 4.858 4.120 -0.000 0.000 0.314 22 V C 1.289 176.973 176.094 -0.683 0.000 1.138 22 V CA 0.232 62.379 62.300 -0.255 0.000 1.034 22 V CB 1.754 33.491 31.823 -0.142 0.000 1.075 22 V HN 0.993 nan 8.190 nan 0.000 0.442 23 G N -0.334 108.176 108.800 -0.482 0.000 2.408 23 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.213 23 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.213 23 G C 0.381 175.168 174.900 -0.188 0.000 1.177 23 G CA 0.429 45.293 45.100 -0.394 0.000 0.802 23 G HN 0.660 nan 8.290 nan 0.000 0.533 24 D N 0.944 121.269 120.400 -0.125 0.000 2.317 24 D HA 0.177 4.817 4.640 -0.000 0.000 0.252 24 D C -0.962 175.274 176.300 -0.107 0.000 1.174 24 D CA -2.187 51.761 54.000 -0.088 0.000 0.866 24 D CB 2.127 42.889 40.800 -0.063 0.000 1.127 24 D HN 0.042 nan 8.370 nan 0.000 0.467 25 P HA -0.088 nan 4.420 nan 0.000 0.218 25 P C 1.243 178.429 177.300 -0.190 0.000 1.149 25 P CA 0.798 63.808 63.100 -0.149 0.000 0.817 25 P CB 0.222 31.869 31.700 -0.088 0.000 0.785 26 G N 0.271 108.998 108.800 -0.120 0.000 2.471 26 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.219 26 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.219 26 G C 1.858 176.691 174.900 -0.112 0.000 1.125 26 G CA 0.237 45.271 45.100 -0.111 0.000 0.775 26 G HN 0.205 nan 8.290 nan 0.000 0.548 27 R N 0.505 120.943 120.500 -0.104 0.000 2.189 27 R HA 0.063 4.403 4.340 -0.000 0.000 0.223 27 R C 2.303 178.535 176.300 -0.114 0.000 1.092 27 R CA 0.914 56.957 56.100 -0.095 0.000 0.989 27 R CB -0.713 29.536 30.300 -0.084 0.000 0.876 27 R HN 0.217 nan 8.270 nan 0.000 0.457 28 V N 0.915 120.742 119.914 -0.144 0.000 2.515 28 V HA -0.187 3.933 4.120 -0.000 0.000 0.250 28 V C 1.479 177.457 176.094 -0.194 0.000 1.058 28 V CA 2.072 64.276 62.300 -0.160 0.000 1.064 28 V CB -0.416 31.296 31.823 -0.185 0.000 0.675 28 V HN 0.329 nan 8.190 nan 0.000 0.461 29 D N 0.122 120.401 120.400 -0.202 0.000 2.123 29 D HA -0.102 4.537 4.640 -0.000 0.000 0.200 29 D C 2.146 178.344 176.300 -0.171 0.000 0.976 29 D CA 0.838 54.705 54.000 -0.223 0.000 0.831 29 D CB -0.202 40.490 40.800 -0.180 0.000 0.974 29 D HN 0.340 nan 8.370 nan 0.000 0.469 30 K N 0.666 120.995 120.400 -0.119 0.000 2.281 30 K HA -0.058 4.262 4.320 -0.000 0.000 0.203 30 K C 2.178 178.732 176.600 -0.076 0.000 1.046 30 K CA 0.461 56.700 56.287 -0.080 0.000 0.938 30 K CB 0.074 32.537 32.500 -0.063 0.000 0.737 30 K HN 0.330 nan 8.250 nan 0.000 0.458 31 I N 1.163 121.674 120.570 -0.098 0.000 2.927 31 I HA -0.157 4.013 4.170 -0.000 0.000 0.268 31 I C 2.326 178.390 176.117 -0.088 0.000 1.153 31 I CA 0.404 61.655 61.300 -0.081 0.000 1.459 31 I CB -0.085 37.870 38.000 -0.075 0.000 1.149 31 I HN 0.129 nan 8.210 nan 0.000 0.443 32 K N 1.283 121.584 120.400 -0.165 0.000 2.147 32 K HA -0.101 4.219 4.320 -0.000 0.000 0.205 32 K C 1.835 178.401 176.600 -0.056 0.000 1.049 32 K CA 1.311 57.469 56.287 -0.215 0.000 0.936 32 K CB -0.660 31.466 32.500 -0.623 0.000 0.722 32 K HN 0.098 nan 8.250 nan 0.000 0.446 33 V N 2.520 122.397 119.914 -0.062 0.000 2.261 33 V HA -0.242 3.878 4.120 -0.000 0.000 0.246 33 V C 2.565 178.721 176.094 0.104 0.000 1.047 33 V CA 1.889 64.235 62.300 0.075 0.000 1.015 33 V CB -0.395 31.446 31.823 0.029 0.000 0.642 33 V HN 0.455 nan 8.190 nan 0.000 0.446 34 V N -2.427 117.521 119.914 0.056 0.000 3.078 34 V HA -0.090 4.030 4.120 -0.000 0.000 0.265 34 V C 1.291 177.459 176.094 0.124 0.000 1.122 34 V CA 0.035 62.379 62.300 0.073 0.000 1.141 34 V CB -1.798 30.045 31.823 0.033 0.000 0.735 34 V HN 0.486 nan 8.190 nan 0.000 0.498 35 C N 1.448 120.826 119.300 0.130 0.000 2.563 35 C HA 0.235 4.695 4.460 -0.000 0.000 0.358 35 C C 2.042 177.179 174.990 0.245 0.000 1.336 35 C CA -0.069 59.082 59.018 0.221 0.000 2.454 35 C CB 0.758 28.584 27.740 0.143 0.000 2.448 35 C HN 0.557 nan 8.230 nan 0.000 0.670 36 D N 0.589 121.153 120.400 0.274 0.000 2.103 36 D HA -0.073 4.567 4.640 -0.000 0.000 0.190 36 D C 0.994 177.368 176.300 0.123 0.000 0.997 36 D CA 2.169 56.263 54.000 0.157 0.000 0.833 36 D CB -0.121 40.745 40.800 0.109 0.000 0.961 36 D HN 0.770 nan 8.370 nan 0.000 0.447 37 S N -1.923 113.875 115.700 0.162 0.000 2.672 37 S HA 0.593 5.063 4.470 -0.000 0.000 0.271 37 S C -1.187 173.543 174.600 0.217 0.000 1.171 37 S CA -0.976 57.282 58.200 0.098 0.000 0.817 37 S CB 2.006 65.216 63.200 0.016 0.000 1.150 37 S HN 0.312 nan 8.310 nan 0.000 0.478 38 Y N -2.419 117.959 120.300 0.130 0.000 2.764 38 Y HA 0.855 5.405 4.550 -0.000 0.000 0.331 38 Y C -1.899 174.017 175.900 0.028 0.000 1.280 38 Y CA -1.475 56.622 58.100 -0.005 0.000 1.065 38 Y CB 0.819 39.243 38.460 -0.060 0.000 1.319 38 Y HN 0.640 nan 8.280 nan 0.000 0.453 39 V N 2.199 122.264 119.914 0.252 0.000 2.559 39 V HA 0.223 4.343 4.120 -0.000 0.000 0.289 39 V C -1.377 174.821 176.094 0.174 0.000 1.036 39 V CA -1.004 61.401 62.300 0.174 0.000 0.887 39 V CB 1.345 33.227 31.823 0.097 0.000 1.022 39 V HN 0.784 nan 8.190 nan 0.000 0.442 40 D N 4.446 124.971 120.400 0.209 0.000 2.450 40 D HA 0.202 4.842 4.640 -0.000 0.000 0.247 40 D C 0.840 177.183 176.300 0.072 0.000 1.162 40 D CA 0.218 54.282 54.000 0.107 0.000 0.879 40 D CB 2.179 43.041 40.800 0.104 0.000 1.163 40 D HN 0.362 nan 8.370 nan 0.000 0.472 41 L N 0.866 122.118 121.223 0.048 0.000 2.262 41 L HA 0.303 4.643 4.340 -0.000 0.000 0.197 41 L C 0.999 177.905 176.870 0.061 0.000 1.073 41 L CA 0.455 55.324 54.840 0.048 0.000 0.800 41 L CB 0.013 42.093 42.059 0.035 0.000 0.987 41 L HN 0.444 nan 8.230 nan 0.000 0.470 42 A N -1.594 121.271 122.820 0.075 0.000 2.540 42 A HA 0.528 4.848 4.320 -0.000 0.000 0.291 42 A C -2.124 175.576 177.584 0.193 0.000 1.083 42 A CA -0.326 51.782 52.037 0.117 0.000 0.650 42 A CB 0.995 20.057 19.000 0.104 0.000 1.292 42 A HN 0.109 nan 8.150 nan 0.000 0.435 43 Y N 1.349 121.675 120.300 0.043 0.000 2.278 43 Y HA 0.438 4.988 4.550 -0.000 0.000 0.328 43 Y C -1.024 174.905 175.900 0.048 0.000 1.166 43 Y CA -0.454 57.671 58.100 0.041 0.000 1.211 43 Y CB 0.978 39.448 38.460 0.017 0.000 1.167 43 Y HN 0.876 nan 8.280 nan 0.000 0.434 44 N N 5.931 124.778 118.700 0.245 0.000 2.296 44 N HA 0.497 5.237 4.740 -0.000 0.000 0.294 44 N C -0.350 175.185 175.510 0.043 0.000 1.033 44 N CA -0.190 52.911 53.050 0.085 0.000 0.839 44 N CB 1.330 39.921 38.487 0.173 0.000 1.395 44 N HN 0.891 nan 8.380 nan 0.000 0.479 45 R N 0.214 120.641 120.500 -0.122 0.000 3.835 45 R HA -0.244 4.095 4.340 -0.000 0.000 0.455 45 R C 0.599 176.779 176.300 -0.200 0.000 0.241 45 R CA 2.177 58.165 56.100 -0.188 0.000 1.439 45 R CB -0.889 29.294 30.300 -0.195 0.000 0.987 45 R HN 0.780 nan 8.270 nan 0.000 0.570 46 E N 1.555 121.545 120.200 -0.350 0.000 2.479 46 E HA -0.015 4.335 4.350 -0.000 0.000 0.193 46 E C -0.295 176.238 176.600 -0.113 0.000 1.049 46 E CA 0.642 56.918 56.400 -0.206 0.000 0.870 46 E CB 0.187 29.705 29.700 -0.304 0.000 0.944 46 E HN 0.551 nan 8.360 nan 0.000 0.492 47 Y N 2.067 122.473 120.300 0.176 0.000 2.518 47 Y HA 0.291 4.841 4.550 -0.000 0.000 0.344 47 Y C 0.390 176.408 175.900 0.196 0.000 0.982 47 Y CA -0.759 57.424 58.100 0.138 0.000 1.234 47 Y CB 0.822 39.343 38.460 0.102 0.000 1.114 47 Y HN -0.184 nan 8.280 nan 0.000 0.515 48 K N 2.733 123.236 120.400 0.171 0.000 2.265 48 K HA 0.479 4.799 4.320 -0.000 0.000 0.267 48 K C -0.909 175.677 176.600 -0.023 0.000 0.994 48 K CA -0.338 55.916 56.287 -0.054 0.000 0.860 48 K CB 0.864 33.032 32.500 -0.554 0.000 1.099 48 K HN 0.492 nan 8.250 nan 0.000 0.448 49 S N 2.306 118.016 115.700 0.016 0.000 2.475 49 S HA 0.574 5.044 4.470 -0.000 0.000 0.298 49 S C -1.120 173.468 174.600 -0.019 0.000 1.119 49 S CA -0.715 57.492 58.200 0.012 0.000 1.085 49 S CB 1.741 64.968 63.200 0.045 0.000 1.028 49 S HN 0.403 nan 8.310 nan 0.000 0.489 50 V N 2.284 122.179 119.914 -0.032 0.000 2.851 50 V HA 0.372 4.492 4.120 -0.000 0.000 0.307 50 V C -0.494 175.569 176.094 -0.050 0.000 1.129 50 V CA -0.842 61.431 62.300 -0.045 0.000 0.932 50 V CB 2.106 33.860 31.823 -0.114 0.000 1.024 50 V HN 0.889 nan 8.190 nan 0.000 0.426 51 E N 2.457 122.619 120.200 -0.064 0.000 2.200 51 E HA 0.418 4.768 4.350 -0.000 0.000 0.283 51 E C -1.145 175.261 176.600 -0.325 0.000 1.015 51 E CA -0.329 55.968 56.400 -0.173 0.000 0.819 51 E CB 1.113 30.711 29.700 -0.170 0.000 1.081 51 E HN 0.781 nan 8.360 nan 0.000 0.397 52 C N 4.365 123.386 119.300 -0.465 0.000 2.376 52 C HA 0.439 4.899 4.460 -0.000 0.000 0.335 52 C C -0.525 173.955 174.990 -0.850 0.000 1.229 52 C CA -0.771 57.902 59.018 -0.575 0.000 1.867 52 C CB 0.445 27.883 27.740 -0.503 0.000 2.319 52 C HN 0.703 nan 8.230 nan 0.000 0.515 53 H N 1.810 120.733 119.070 -0.244 0.000 2.587 53 H HA 0.419 4.975 4.556 -0.000 0.000 0.325 53 H C -1.322 174.002 175.328 -0.007 0.000 1.012 53 H CA -0.093 55.857 56.048 -0.163 0.000 1.213 53 H CB 1.137 30.855 29.762 -0.072 0.000 1.431 53 H HN 0.712 nan 8.280 nan 0.000 0.492 54 Y N 2.113 122.374 120.300 -0.064 0.000 2.396 54 Y HA 0.142 4.692 4.550 -0.000 0.000 0.332 54 Y C 0.118 176.088 175.900 0.116 0.000 1.034 54 Y CA -1.192 56.950 58.100 0.071 0.000 1.057 54 Y CB 0.975 39.557 38.460 0.204 0.000 1.220 54 Y HN 0.626 nan 8.280 nan 0.000 0.440 55 K N 4.230 124.432 120.400 -0.330 0.000 3.071 55 K HA -0.230 4.090 4.320 -0.000 0.000 0.262 55 K C 0.831 177.401 176.600 -0.051 0.000 0.977 55 K CA 1.065 57.210 56.287 -0.236 0.000 0.721 55 K CB -1.607 30.735 32.500 -0.263 0.000 1.293 55 K HN 1.372 nan 8.250 nan 0.000 0.475 56 G N -0.280 108.509 108.800 -0.020 0.000 2.168 56 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.257 56 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.257 56 G C -0.170 174.767 174.900 0.061 0.000 0.997 56 G CA 0.792 45.897 45.100 0.010 0.000 0.708 56 G HN 0.357 nan 8.290 nan 0.000 0.520 57 Q N -0.338 119.527 119.800 0.109 0.000 2.342 57 Q HA 0.695 5.035 4.340 -0.000 0.000 0.267 57 Q C -0.067 175.985 176.000 0.088 0.000 1.038 57 Q CA -0.368 55.533 55.803 0.163 0.000 0.832 57 Q CB 1.195 30.107 28.738 0.290 0.000 1.323 57 Q HN 0.350 nan 8.270 nan 0.000 0.448 58 K N 2.582 123.038 120.400 0.093 0.000 2.274 58 K HA 0.647 4.967 4.320 -0.000 0.000 0.262 58 K C -1.160 175.457 176.600 0.028 0.000 0.961 58 K CA -0.523 55.740 56.287 -0.041 0.000 0.833 58 K CB 0.924 33.458 32.500 0.057 0.000 1.102 58 K HN 0.540 nan 8.250 nan 0.000 0.436 59 F N 0.236 120.182 119.950 -0.007 0.000 2.650 59 F HA 0.432 4.958 4.527 -0.000 0.000 0.310 59 F C -1.342 174.429 175.800 -0.049 0.000 1.112 59 F CA -1.420 56.568 58.000 -0.021 0.000 0.986 59 F CB 0.551 39.548 39.000 -0.006 0.000 1.285 59 F HN 0.158 nan 8.300 nan 0.000 0.440 60 L N 2.052 123.394 121.223 0.198 0.000 2.439 60 L HA 0.562 4.902 4.340 -0.000 0.000 0.261 60 L C -0.270 176.700 176.870 0.167 0.000 1.153 60 L CA -0.840 54.065 54.840 0.107 0.000 0.808 60 L CB 1.464 43.558 42.059 0.058 0.000 1.126 60 L HN 0.942 nan 8.230 nan 0.000 0.460 61 C N 2.948 122.299 119.300 0.086 0.000 2.346 61 C HA 0.721 5.181 4.460 -0.000 0.000 0.326 61 C C -0.385 174.617 174.990 0.021 0.000 1.224 61 C CA -0.329 58.727 59.018 0.063 0.000 1.408 61 C CB 0.452 28.214 27.740 0.036 0.000 2.089 61 C HN 0.532 nan 8.230 nan 0.000 0.456 62 V N 6.377 126.315 119.914 0.039 0.000 2.588 62 V HA 0.568 4.688 4.120 -0.000 0.000 0.304 62 V C 0.292 176.412 176.094 0.043 0.000 1.042 62 V CA -0.322 62.008 62.300 0.051 0.000 0.877 62 V CB 2.220 34.098 31.823 0.092 0.000 0.996 62 V HN 0.971 nan 8.190 nan 0.000 0.425 63 S N 2.503 118.216 115.700 0.021 0.000 2.565 63 S HA 0.329 4.799 4.470 -0.000 0.000 0.274 63 S C 0.627 175.305 174.600 0.130 0.000 1.309 63 S CA -0.268 57.910 58.200 -0.038 0.000 1.043 63 S CB 0.361 63.522 63.200 -0.065 0.000 0.939 63 S HN 1.012 nan 8.310 nan 0.000 0.504 64 H N 0.759 119.921 119.070 0.153 0.000 2.827 64 H HA 0.444 5.000 4.556 -0.000 0.000 0.269 64 H C 0.925 176.310 175.328 0.095 0.000 1.031 64 H CA -0.436 55.705 56.048 0.156 0.000 1.202 64 H CB -0.200 29.550 29.762 -0.019 0.000 1.511 64 H HN 1.068 nan 8.280 nan 0.000 0.517 65 G N 1.170 110.092 108.800 0.203 0.000 2.796 65 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.571 65 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.571 65 G C -0.793 174.217 174.900 0.183 0.000 1.370 65 G CA -0.303 44.853 45.100 0.094 0.000 0.856 65 G HN 0.269 nan 8.290 nan 0.000 0.538 66 V N 1.671 121.612 119.914 0.046 0.000 2.432 66 V HA 0.727 4.847 4.120 -0.000 0.000 0.275 66 V C 1.157 177.249 176.094 -0.003 0.000 1.043 66 V CA 1.339 63.654 62.300 0.025 0.000 0.925 66 V CB 0.354 32.150 31.823 -0.046 0.000 0.985 66 V HN 2.731 nan 8.190 nan 0.000 0.466 67 G N 3.757 112.556 108.800 -0.002 0.000 2.770 67 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.686 67 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.686 67 G C 0.486 175.356 174.900 -0.049 0.000 1.180 67 G CA -0.085 45.005 45.100 -0.017 0.000 0.767 67 G HN 1.153 nan 8.290 nan 0.000 0.646 68 S N 0.621 116.303 115.700 -0.029 0.000 2.359 68 S HA 0.040 4.510 4.470 -0.000 0.000 0.224 68 S C 2.763 177.330 174.600 -0.056 0.000 1.035 68 S CA 2.200 60.379 58.200 -0.034 0.000 1.018 68 S CB -0.448 62.762 63.200 0.016 0.000 0.876 68 S HN 2.263 nan 8.310 nan 0.000 0.448 69 A N 2.085 124.885 122.820 -0.034 0.000 1.902 69 A HA 0.211 4.531 4.320 -0.000 0.000 0.217 69 A C 2.409 179.960 177.584 -0.056 0.000 1.181 69 A CA 1.639 53.655 52.037 -0.035 0.000 0.623 69 A CB -1.764 17.225 19.000 -0.019 0.000 0.818 69 A HN 0.649 nan 8.150 nan 0.000 0.443 70 G N -0.255 108.514 108.800 -0.050 0.000 2.433 70 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.216 70 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.216 70 G C 1.819 176.690 174.900 -0.049 0.000 1.186 70 G CA 1.642 46.735 45.100 -0.011 0.000 0.779 70 G HN 1.006 nan 8.290 nan 0.000 0.543 71 C N 0.406 119.567 119.300 -0.232 0.000 2.432 71 C HA 0.427 4.886 4.460 -0.000 0.000 0.280 71 C C 3.187 177.644 174.990 -0.889 0.000 1.353 71 C CA 0.605 59.222 59.018 -0.668 0.000 1.766 71 C CB -1.129 25.980 27.740 -1.051 0.000 1.924 71 C HN 0.504 nan 8.230 nan 0.000 0.509 72 A N 1.312 123.886 122.820 -0.410 0.000 1.940 72 A HA -0.012 4.308 4.320 -0.000 0.000 0.219 72 A C 2.434 179.926 177.584 -0.154 0.000 1.176 72 A CA 2.249 54.173 52.037 -0.187 0.000 0.631 72 A CB -0.866 18.100 19.000 -0.058 0.000 0.814 72 A HN 0.526 nan 8.150 nan 0.000 0.446 73 V N -0.915 118.897 119.914 -0.171 0.000 2.295 73 V HA -0.324 3.796 4.120 -0.000 0.000 0.246 73 V C 2.718 178.675 176.094 -0.229 0.000 1.049 73 V CA 1.970 64.181 62.300 -0.149 0.000 1.024 73 V CB -1.223 30.515 31.823 -0.142 0.000 0.648 73 V HN 0.830 nan 8.190 nan 0.000 0.447 74 C N 0.059 119.117 119.300 -0.404 0.000 2.413 74 C HA -0.224 4.235 4.460 -0.000 0.000 0.278 74 C C 2.610 177.568 174.990 -0.053 0.000 1.224 74 C CA 1.398 60.184 59.018 -0.386 0.000 1.732 74 C CB -1.306 26.194 27.740 -0.400 0.000 2.050 74 C HN 0.584 nan 8.230 nan 0.000 0.463 75 F N 0.740 120.653 119.950 -0.062 0.000 2.126 75 F HA -0.129 4.398 4.527 -0.000 0.000 0.299 75 F C 2.758 178.532 175.800 -0.044 0.000 1.096 75 F CA 1.332 59.307 58.000 -0.041 0.000 1.255 75 F CB -0.487 38.491 39.000 -0.036 0.000 0.997 75 F HN 0.317 nan 8.300 nan 0.000 0.479 76 E N 0.683 120.962 120.200 0.131 0.000 2.072 76 E HA -0.190 4.160 4.350 -0.000 0.000 0.191 76 E C 1.946 178.564 176.600 0.031 0.000 0.985 76 E CA 1.033 57.469 56.400 0.062 0.000 0.801 76 E CB -0.389 29.328 29.700 0.029 0.000 0.750 76 E HN 0.561 nan 8.360 nan 0.000 0.452 77 E N 0.456 120.661 120.200 0.009 0.000 2.110 77 E HA -0.122 4.228 4.350 -0.000 0.000 0.193 77 E C 2.274 178.877 176.600 0.005 0.000 0.988 77 E CA 0.545 56.941 56.400 -0.007 0.000 0.804 77 E CB 0.018 29.695 29.700 -0.040 0.000 0.745 77 E HN 0.182 nan 8.360 nan 0.000 0.458 78 L N -0.073 121.168 121.223 0.029 0.000 2.023 78 L HA -0.181 4.159 4.340 -0.000 0.000 0.205 78 L C 2.640 179.517 176.870 0.012 0.000 1.073 78 L CA 0.730 55.587 54.840 0.028 0.000 0.745 78 L CB -0.402 41.694 42.059 0.063 0.000 0.900 78 L HN 0.281 nan 8.230 nan 0.000 0.435 79 C N -0.321 118.991 119.300 0.020 0.000 2.413 79 C HA -0.180 4.279 4.460 -0.000 0.000 0.277 79 C C 2.656 177.644 174.990 -0.003 0.000 1.265 79 C CA 0.742 59.759 59.018 -0.000 0.000 1.752 79 C CB -0.906 26.838 27.740 0.006 0.000 1.998 79 C HN 0.526 nan 8.230 nan 0.000 0.489 80 Q N 0.149 119.951 119.800 0.003 0.000 2.444 80 Q HA 0.060 4.400 4.340 -0.000 0.000 0.206 80 Q C 0.385 176.383 176.000 -0.003 0.000 0.948 80 Q CA 0.498 56.301 55.803 -0.001 0.000 0.946 80 Q CB 0.017 28.755 28.738 0.000 0.000 1.027 80 Q HN 0.701 nan 8.270 nan 0.000 0.513 81 N N -0.914 117.784 118.700 -0.004 0.000 2.433 81 N HA 0.161 4.901 4.740 -0.000 0.000 0.270 81 N C 0.294 175.799 175.510 -0.007 0.000 1.354 81 N CA 0.627 53.674 53.050 -0.005 0.000 0.889 81 N CB 1.840 40.324 38.487 -0.005 0.000 1.285 81 N HN 0.293 nan 8.380 nan 0.000 0.503 82 G N 0.359 109.152 108.800 -0.013 0.000 2.481 82 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.200 82 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.200 82 G C 0.282 175.154 174.900 -0.047 0.000 1.012 82 G CA -0.126 44.961 45.100 -0.021 0.000 0.676 82 G HN 0.516 nan 8.290 nan 0.000 0.488 83 A N 0.597 123.388 122.820 -0.049 0.000 2.540 83 A HA 0.568 4.888 4.320 -0.000 0.000 0.239 83 A C 1.281 178.791 177.584 -0.122 0.000 1.061 83 A CA 1.249 53.237 52.037 -0.083 0.000 0.758 83 A CB 0.378 19.344 19.000 -0.057 0.000 0.991 83 A HN 0.236 nan 8.150 nan 0.000 0.502 84 K N 1.004 121.270 120.400 -0.223 0.000 2.435 84 K HA 0.275 4.595 4.320 -0.000 0.000 0.199 84 K C -0.498 175.939 176.600 -0.270 0.000 1.153 84 K CA 0.571 56.691 56.287 -0.278 0.000 0.974 84 K CB 0.847 33.019 32.500 -0.547 0.000 0.997 84 K HN 0.464 nan 8.250 nan 0.000 0.547 85 V N 2.226 121.972 119.914 -0.281 0.000 2.733 85 V HA 0.473 4.593 4.120 -0.000 0.000 0.306 85 V C -0.916 175.084 176.094 -0.158 0.000 1.084 85 V CA -0.757 61.426 62.300 -0.195 0.000 0.905 85 V CB 2.641 34.348 31.823 -0.193 0.000 1.010 85 V HN -0.009 nan 8.190 nan 0.000 0.424 86 I N 5.451 125.934 120.570 -0.145 0.000 2.478 86 I HA 0.535 4.705 4.170 -0.000 0.000 0.287 86 I C -1.021 175.008 176.117 -0.147 0.000 1.042 86 I CA -0.385 60.824 61.300 -0.152 0.000 1.067 86 I CB 2.176 40.047 38.000 -0.214 0.000 1.233 86 I HN 0.420 nan 8.210 nan 0.000 0.431 87 I N 5.969 126.466 120.570 -0.120 0.000 2.389 87 I HA 0.413 4.583 4.170 -0.000 0.000 0.288 87 I C -0.047 176.036 176.117 -0.056 0.000 0.999 87 I CA -0.637 60.606 61.300 -0.096 0.000 1.129 87 I CB 1.894 39.829 38.000 -0.109 0.000 1.288 87 I HN 0.538 nan 8.210 nan 0.000 0.444 88 R N 5.689 126.172 120.500 -0.028 0.000 2.254 88 R HA 0.748 5.088 4.340 -0.000 0.000 0.318 88 R C -0.978 175.351 176.300 0.047 0.000 1.031 88 R CA -0.303 55.830 56.100 0.055 0.000 0.905 88 R CB 1.289 31.651 30.300 0.104 0.000 1.050 88 R HN 0.742 nan 8.270 nan 0.000 0.456 89 A N 3.201 126.050 122.820 0.048 0.000 2.319 89 A HA 0.747 5.067 4.320 -0.000 0.000 0.310 89 A C -0.544 177.064 177.584 0.040 0.000 1.152 89 A CA -0.232 51.819 52.037 0.023 0.000 0.783 89 A CB 1.714 20.705 19.000 -0.015 0.000 1.184 89 A HN 0.935 nan 8.150 nan 0.000 0.474 90 G N 0.246 109.078 108.800 0.052 0.000 2.650 90 G HA2 0.648 4.608 3.960 -0.000 0.000 0.310 90 G HA3 0.648 4.608 3.960 -0.000 0.000 0.310 90 G C -0.420 174.515 174.900 0.059 0.000 1.270 90 G CA 0.243 45.379 45.100 0.060 0.000 0.810 90 G HN 1.479 nan 8.290 nan 0.000 0.493 91 S N -1.994 113.749 115.700 0.073 0.000 2.722 91 S HA 0.823 5.293 4.470 -0.000 0.000 0.292 91 S C 0.098 174.759 174.600 0.103 0.000 1.135 91 S CA -0.038 58.209 58.200 0.079 0.000 1.003 91 S CB 1.042 64.291 63.200 0.080 0.000 1.067 91 S HN 2.152 nan 8.310 nan 0.000 0.546 92 C N -1.267 118.096 119.300 0.105 0.000 3.321 92 C HA 0.952 5.412 4.460 -0.000 0.000 0.329 92 C C 0.207 175.262 174.990 0.108 0.000 1.394 92 C CA -0.410 58.670 59.018 0.103 0.000 1.291 92 C CB 0.735 28.513 27.740 0.063 0.000 1.606 92 C HN 1.239 nan 8.230 nan 0.000 0.463 93 G N 0.397 109.240 108.800 0.072 0.000 2.417 93 G HA2 0.604 4.564 3.960 -0.000 0.000 0.334 93 G HA3 0.604 4.564 3.960 -0.000 0.000 0.334 93 G C -0.621 174.243 174.900 -0.060 0.000 1.150 93 G CA -0.083 45.036 45.100 0.033 0.000 0.923 93 G HN 1.364 nan 8.290 nan 0.000 0.485 94 S N 0.186 115.840 115.700 -0.078 0.000 2.537 94 S HA 0.327 4.797 4.470 -0.000 0.000 0.275 94 S C 0.965 175.471 174.600 -0.157 0.000 1.272 94 S CA -0.747 57.395 58.200 -0.098 0.000 1.050 94 S CB 0.670 63.831 63.200 -0.065 0.000 0.961 94 S HN 0.409 nan 8.310 nan 0.000 0.496 95 L N 3.291 124.461 121.223 -0.089 0.000 2.693 95 L HA 0.314 4.654 4.340 -0.000 0.000 0.235 95 L C 0.223 177.200 176.870 0.178 0.000 1.127 95 L CA 0.070 54.926 54.840 0.028 0.000 0.914 95 L CB 0.162 42.245 42.059 0.039 0.000 1.193 95 L HN 0.561 nan 8.230 nan 0.000 0.502 96 Q N 0.297 120.125 119.800 0.046 0.000 3.075 96 Q HA 0.217 4.557 4.340 -0.000 0.000 0.318 96 Q C -1.847 174.147 176.000 -0.010 0.000 0.907 96 Q CA -1.526 54.287 55.803 0.016 0.000 0.882 96 Q CB 1.047 29.747 28.738 -0.063 0.000 1.386 96 Q HN 0.049 nan 8.270 nan 0.000 0.408 97 P HA -0.184 nan 4.420 nan 0.000 0.217 97 P C 0.280 177.594 177.300 0.023 0.000 1.148 97 P CA 1.232 64.360 63.100 0.046 0.000 0.828 97 P CB 0.537 32.301 31.700 0.106 0.000 0.783 98 D N -1.102 119.308 120.400 0.016 0.000 2.317 98 D HA -0.017 4.623 4.640 -0.000 0.000 0.211 98 D C 1.789 178.099 176.300 0.016 0.000 0.966 98 D CA 0.540 54.550 54.000 0.017 0.000 0.876 98 D CB 0.015 40.824 40.800 0.014 0.000 0.927 98 D HN 0.221 nan 8.370 nan 0.000 0.519 99 L N -0.575 120.637 121.223 -0.019 0.000 2.600 99 L HA 0.313 4.653 4.340 -0.000 0.000 0.213 99 L C 0.148 176.938 176.870 -0.133 0.000 1.045 99 L CA 0.434 55.259 54.840 -0.026 0.000 0.863 99 L CB 0.651 42.682 42.059 -0.047 0.000 1.189 99 L HN -0.259 nan 8.230 nan 0.000 0.484 100 I N 1.388 121.790 120.570 -0.279 0.000 2.339 100 I HA 0.300 4.470 4.170 -0.000 0.000 0.290 100 I C -0.432 175.618 176.117 -0.111 0.000 0.994 100 I CA -0.386 60.683 61.300 -0.385 0.000 1.191 100 I CB 1.223 38.886 38.000 -0.562 0.000 1.343 100 I HN 0.112 nan 8.210 nan 0.000 0.458 101 K N 4.980 125.373 120.400 -0.010 0.000 2.378 101 K HA 0.606 4.926 4.320 -0.000 0.000 0.244 101 K C -0.614 176.016 176.600 0.049 0.000 1.039 101 K CA -1.200 55.106 56.287 0.032 0.000 0.863 101 K CB 1.426 33.959 32.500 0.055 0.000 1.326 101 K HN 0.381 nan 8.250 nan 0.000 0.460 102 R N 0.223 120.753 120.500 0.048 0.000 2.566 102 R HA -0.031 4.309 4.340 -0.000 0.000 0.273 102 R C 0.979 177.306 176.300 0.045 0.000 0.981 102 R CA 1.763 57.888 56.100 0.042 0.000 1.091 102 R CB -0.290 30.029 30.300 0.032 0.000 0.924 102 R HN 0.982 nan 8.270 nan 0.000 0.411 103 G N 1.782 110.605 108.800 0.039 0.000 2.299 103 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.237 103 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.237 103 G C -0.072 174.864 174.900 0.060 0.000 1.027 103 G CA 0.104 45.228 45.100 0.040 0.000 0.619 103 G HN 0.644 nan 8.290 nan 0.000 0.513 104 D N 0.852 121.311 120.400 0.099 0.000 2.449 104 D HA 0.378 5.018 4.640 -0.000 0.000 0.236 104 D C 0.827 177.215 176.300 0.145 0.000 1.149 104 D CA 0.553 54.657 54.000 0.172 0.000 0.878 104 D CB 0.770 41.748 40.800 0.298 0.000 1.198 104 D HN 0.403 nan 8.370 nan 0.000 0.446 105 I N 1.248 121.913 120.570 0.158 0.000 2.404 105 I HA 0.212 4.382 4.170 -0.000 0.000 0.293 105 I C -0.160 176.059 176.117 0.170 0.000 0.992 105 I CA -0.682 60.684 61.300 0.110 0.000 1.149 105 I CB 1.937 39.960 38.000 0.038 0.000 1.315 105 I HN 0.210 nan 8.210 nan 0.000 0.446 106 C N 7.844 127.227 119.300 0.138 0.000 2.396 106 C HA 0.592 5.052 4.460 -0.000 0.000 0.321 106 C C -0.264 174.791 174.990 0.109 0.000 1.233 106 C CA -0.475 58.638 59.018 0.159 0.000 1.440 106 C CB 0.270 28.093 27.740 0.139 0.000 2.110 106 C HN 0.676 nan 8.230 nan 0.000 0.473 107 I N 6.002 126.640 120.570 0.113 0.000 2.307 107 I HA 0.311 4.481 4.170 -0.000 0.000 0.289 107 I C 0.012 176.266 176.117 0.229 0.000 1.021 107 I CA -0.074 61.292 61.300 0.109 0.000 1.224 107 I CB 0.742 38.739 38.000 -0.004 0.000 1.376 107 I HN 0.604 nan 8.210 nan 0.000 0.470 108 C N 5.360 124.774 119.300 0.190 0.000 2.350 108 C HA 0.237 4.697 4.460 -0.000 0.000 0.348 108 C C 1.609 176.674 174.990 0.126 0.000 1.260 108 C CA -0.701 58.410 59.018 0.155 0.000 1.966 108 C CB 0.646 28.429 27.740 0.071 0.000 2.380 108 C HN 0.804 nan 8.230 nan 0.000 0.535 109 N N 1.130 119.807 118.700 -0.039 0.000 2.250 109 N HA 0.232 4.972 4.740 -0.000 0.000 0.190 109 N C -0.078 175.343 175.510 -0.148 0.000 1.116 109 N CA 0.251 53.155 53.050 -0.244 0.000 0.881 109 N CB 0.577 38.652 38.487 -0.685 0.000 1.006 109 N HN 0.752 nan 8.380 nan 0.000 0.491 110 A N -0.358 122.406 122.820 -0.093 0.000 2.599 110 A HA 0.849 5.169 4.320 -0.000 0.000 0.290 110 A C -1.728 175.819 177.584 -0.062 0.000 1.101 110 A CA -0.208 51.781 52.037 -0.080 0.000 0.674 110 A CB 1.186 20.128 19.000 -0.095 0.000 1.277 110 A HN 0.439 nan 8.150 nan 0.000 0.419 111 A N -0.597 122.184 122.820 -0.065 0.000 2.609 111 A HA 0.708 5.027 4.320 -0.000 0.000 0.291 111 A C -1.271 176.254 177.584 -0.099 0.000 1.096 111 A CA -0.414 51.578 52.037 -0.074 0.000 0.684 111 A CB 0.959 19.931 19.000 -0.046 0.000 1.282 111 A HN 1.605 nan 8.150 nan 0.000 0.412 112 V N 1.606 121.425 119.914 -0.159 0.000 2.432 112 V HA 0.245 4.365 4.120 -0.000 0.000 0.271 112 V C 0.716 176.758 176.094 -0.087 0.000 1.046 112 V CA -0.211 61.961 62.300 -0.214 0.000 0.945 112 V CB 0.852 32.346 31.823 -0.549 0.000 0.992 112 V HN 0.796 nan 8.190 nan 0.000 0.471 113 R N 3.179 123.681 120.500 0.003 0.000 4.576 113 R HA 0.080 4.420 4.340 -0.000 0.000 0.185 113 R C 0.570 176.993 176.300 0.206 0.000 1.837 113 R CA 0.027 56.190 56.100 0.106 0.000 1.520 113 R CB -0.175 30.182 30.300 0.095 0.000 1.403 113 R HN 0.701 nan 8.270 nan 0.000 0.831 114 E N 2.458 122.718 120.200 0.100 0.000 2.325 114 E HA -0.037 4.313 4.350 -0.000 0.000 0.295 114 E C -0.468 176.180 176.600 0.080 0.000 1.461 114 E CA -0.273 56.186 56.400 0.099 0.000 1.698 114 E CB 0.003 29.758 29.700 0.091 0.000 1.496 114 E HN 0.397 nan 8.360 nan 0.000 0.474 115 D N -0.697 119.771 120.400 0.114 0.000 2.801 115 D HA 0.197 4.837 4.640 -0.000 0.000 0.277 115 D C 0.610 176.960 176.300 0.084 0.000 1.125 115 D CA -0.686 53.368 54.000 0.091 0.000 1.102 115 D CB 0.836 41.699 40.800 0.105 0.000 1.400 115 D HN 0.045 nan 8.370 nan 0.000 0.601 116 R N -0.661 119.889 120.500 0.084 0.000 2.320 116 R HA 0.211 4.551 4.340 -0.000 0.000 0.193 116 R C 1.880 178.257 176.300 0.129 0.000 0.885 116 R CA 0.757 56.899 56.100 0.070 0.000 1.085 116 R CB -0.819 29.491 30.300 0.017 0.000 1.253 116 R HN 0.262 nan 8.270 nan 0.000 0.636 117 V N 1.154 121.121 119.914 0.088 0.000 2.332 117 V HA -0.239 3.881 4.120 -0.000 0.000 0.248 117 V C 1.878 178.012 176.094 0.067 0.000 1.055 117 V CA 2.741 65.079 62.300 0.063 0.000 1.038 117 V CB -0.462 31.381 31.823 0.034 0.000 0.651 117 V HN 0.656 nan 8.190 nan 0.000 0.450 118 S N -0.940 114.814 115.700 0.090 0.000 2.399 118 S HA -0.279 4.191 4.470 -0.000 0.000 0.231 118 S C 1.791 176.358 174.600 -0.056 0.000 1.022 118 S CA 1.843 60.049 58.200 0.009 0.000 0.983 118 S CB -0.839 62.356 63.200 -0.009 0.000 0.803 118 S HN 0.805 nan 8.310 nan 0.000 0.480 119 H N 1.167 120.240 119.070 0.005 0.000 2.462 119 H HA 0.301 4.857 4.556 -0.000 0.000 0.292 119 H C 1.723 177.037 175.328 -0.024 0.000 1.049 119 H CA 1.239 57.289 56.048 0.004 0.000 1.334 119 H CB -0.247 29.532 29.762 0.028 0.000 1.404 119 H HN 0.335 nan 8.280 nan 0.000 0.544 120 L N -0.443 120.830 121.223 0.083 0.000 2.492 120 L HA -0.048 4.292 4.340 -0.000 0.000 0.223 120 L C 0.935 177.782 176.870 -0.038 0.000 1.132 120 L CA 0.155 55.008 54.840 0.023 0.000 0.850 120 L CB 0.112 42.186 42.059 0.026 0.000 0.966 120 L HN 0.238 nan 8.230 nan 0.000 0.454 121 L N -1.114 120.067 121.223 -0.070 0.000 2.286 121 L HA 0.275 4.615 4.340 -0.000 0.000 0.203 121 L C 0.284 177.018 176.870 -0.226 0.000 1.068 121 L CA 0.932 55.697 54.840 -0.125 0.000 0.811 121 L CB 0.256 42.250 42.059 -0.109 0.000 0.989 121 L HN 0.037 nan 8.230 nan 0.000 0.467 122 I N -2.551 117.859 120.570 -0.266 0.000 3.004 122 I HA 0.318 4.488 4.170 -0.000 0.000 0.305 122 I C -0.545 175.395 176.117 -0.294 0.000 1.312 122 I CA -0.722 60.334 61.300 -0.406 0.000 0.992 122 I CB 1.372 39.040 38.000 -0.554 0.000 1.282 122 I HN 0.040 nan 8.210 nan 0.000 0.449 123 H N 4.177 123.202 119.070 -0.075 0.000 3.016 123 H HA 0.085 4.641 4.556 -0.000 0.000 0.345 123 H C 1.160 176.482 175.328 -0.010 0.000 1.066 123 H CA 0.939 56.985 56.048 -0.003 0.000 1.390 123 H CB 0.388 30.170 29.762 0.033 0.000 1.344 123 H HN 0.864 nan 8.280 nan 0.000 0.605 124 G N 2.111 111.005 108.800 0.155 0.000 2.470 124 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.220 124 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.220 124 G C 1.088 176.053 174.900 0.108 0.000 1.121 124 G CA 0.463 45.605 45.100 0.070 0.000 0.766 124 G HN 0.539 nan 8.290 nan 0.000 0.553 125 D N -0.422 120.067 120.400 0.148 0.000 2.264 125 D HA -0.029 4.611 4.640 -0.000 0.000 0.208 125 D C 0.689 177.064 176.300 0.125 0.000 0.966 125 D CA -0.022 54.048 54.000 0.116 0.000 0.864 125 D CB -0.120 40.739 40.800 0.098 0.000 0.933 125 D HN 0.277 nan 8.370 nan 0.000 0.499 126 F N 2.751 122.706 119.950 0.008 0.000 2.529 126 F HA 0.149 4.676 4.527 -0.000 0.000 0.365 126 F C -1.788 173.990 175.800 -0.037 0.000 1.102 126 F CA -1.820 56.172 58.000 -0.012 0.000 1.271 126 F CB 0.539 39.524 39.000 -0.025 0.000 1.120 126 F HN -0.155 nan 8.300 nan 0.000 0.579 127 P HA 0.245 nan 4.420 nan 0.000 0.282 127 P C -1.710 175.521 177.300 -0.115 0.000 1.249 127 P CA -0.561 62.409 63.100 -0.216 0.000 0.806 127 P CB 1.440 32.967 31.700 -0.288 0.000 0.984 128 A N 3.115 125.909 122.820 -0.045 0.000 2.478 128 A HA 0.483 4.803 4.320 -0.000 0.000 0.327 128 A C -0.412 177.143 177.584 -0.049 0.000 1.431 128 A CA -0.577 51.455 52.037 -0.007 0.000 1.014 128 A CB -0.212 18.785 19.000 -0.004 0.000 1.143 128 A HN 0.447 nan 8.150 nan 0.000 0.532 129 V N 2.780 122.660 119.914 -0.056 0.000 2.709 129 V HA 0.824 4.944 4.120 -0.000 0.000 0.308 129 V C 0.548 176.614 176.094 -0.046 0.000 1.062 129 V CA 0.180 62.437 62.300 -0.071 0.000 0.901 129 V CB 1.943 33.703 31.823 -0.104 0.000 1.003 129 V HN 1.025 nan 8.190 nan 0.000 0.425 130 G N 3.152 111.922 108.800 -0.050 0.000 2.528 130 G HA2 0.288 4.248 3.960 -0.000 0.000 0.289 130 G HA3 0.288 4.248 3.960 -0.000 0.000 0.289 130 G C -0.389 174.507 174.900 -0.006 0.000 1.192 130 G CA -0.379 44.704 45.100 -0.028 0.000 0.921 130 G HN 0.818 nan 8.290 nan 0.000 0.512 131 D N -0.002 120.400 120.400 0.004 0.000 2.414 131 D HA -0.009 4.631 4.640 -0.000 0.000 0.242 131 D C 1.378 177.707 176.300 0.050 0.000 1.129 131 D CA -0.388 53.620 54.000 0.013 0.000 0.885 131 D CB 0.827 41.597 40.800 -0.050 0.000 1.198 131 D HN 0.173 nan 8.370 nan 0.000 0.437 132 F N 2.911 122.878 119.950 0.029 0.000 2.186 132 F HA -0.067 4.460 4.527 -0.000 0.000 0.299 132 F C 1.311 177.183 175.800 0.119 0.000 1.090 132 F CA 0.957 58.999 58.000 0.070 0.000 1.307 132 F CB -0.415 38.605 39.000 0.033 0.000 1.019 132 F HN 0.229 nan 8.300 nan 0.000 0.489 133 D N 1.359 121.234 120.400 -0.875 0.000 2.117 133 D HA -0.140 4.500 4.640 -0.000 0.000 0.198 133 D C 2.417 178.610 176.300 -0.179 0.000 0.982 133 D CA 1.717 55.365 54.000 -0.586 0.000 0.828 133 D CB -0.524 39.878 40.800 -0.663 0.000 0.967 133 D HN 0.264 nan 8.370 nan 0.000 0.464 134 V N 0.408 120.248 119.914 -0.123 0.000 2.295 134 V HA -0.282 3.838 4.120 -0.000 0.000 0.246 134 V C 2.050 178.163 176.094 0.031 0.000 1.049 134 V CA 1.487 63.764 62.300 -0.039 0.000 1.024 134 V CB -0.698 31.107 31.823 -0.031 0.000 0.648 134 V HN 0.237 nan 8.190 nan 0.000 0.447 135 Y N 1.540 121.817 120.300 -0.039 0.000 2.128 135 Y HA -0.283 4.267 4.550 -0.000 0.000 0.284 135 Y C 2.372 178.279 175.900 0.012 0.000 1.154 135 Y CA 2.233 60.334 58.100 0.001 0.000 1.149 135 Y CB -0.511 37.971 38.460 0.037 0.000 0.976 135 Y HN 0.394 nan 8.280 nan 0.000 0.505 136 D N -0.977 119.470 120.400 0.078 0.000 2.092 136 D HA -0.182 4.458 4.640 -0.000 0.000 0.193 136 D C 2.063 178.318 176.300 -0.075 0.000 0.994 136 D CA 2.360 56.357 54.000 -0.006 0.000 0.828 136 D CB -0.403 40.478 40.800 0.136 0.000 0.963 136 D HN 0.402 nan 8.370 nan 0.000 0.450 137 T N 0.345 114.868 114.554 -0.051 0.000 2.665 137 T HA -0.179 4.171 4.350 -0.000 0.000 0.268 137 T C 2.089 176.743 174.700 -0.077 0.000 1.035 137 T CA 1.209 63.276 62.100 -0.055 0.000 1.151 137 T CB -0.480 68.358 68.868 -0.050 0.000 0.862 137 T HN 0.156 nan 8.240 nan 0.000 0.438 138 L N 0.967 122.130 121.223 -0.099 0.000 2.042 138 L HA -0.139 4.201 4.340 -0.000 0.000 0.210 138 L C 2.674 179.458 176.870 -0.143 0.000 1.076 138 L CA 1.091 55.865 54.840 -0.111 0.000 0.749 138 L CB -0.528 41.468 42.059 -0.105 0.000 0.893 138 L HN 0.274 nan 8.230 nan 0.000 0.432 139 N N 0.068 118.635 118.700 -0.222 0.000 2.142 139 N HA -0.158 4.582 4.740 -0.000 0.000 0.186 139 N C 1.770 177.202 175.510 -0.130 0.000 1.023 139 N CA 1.187 54.104 53.050 -0.222 0.000 0.852 139 N CB -0.069 38.218 38.487 -0.334 0.000 0.998 139 N HN 0.370 nan 8.380 nan 0.000 0.424 140 K N 0.463 120.802 120.400 -0.102 0.000 2.057 140 K HA -0.017 4.303 4.320 -0.000 0.000 0.207 140 K C 2.276 178.847 176.600 -0.048 0.000 1.049 140 K CA 0.896 57.147 56.287 -0.061 0.000 0.931 140 K CB -0.156 32.321 32.500 -0.040 0.000 0.714 140 K HN 0.181 nan 8.250 nan 0.000 0.440 141 C N 0.707 119.979 119.300 -0.048 0.000 2.425 141 C HA -0.096 4.364 4.460 -0.000 0.000 0.277 141 C C 2.914 177.883 174.990 -0.035 0.000 1.280 141 C CA 0.847 59.848 59.018 -0.029 0.000 1.744 141 C CB -0.907 26.817 27.740 -0.025 0.000 1.989 141 C HN 0.541 nan 8.230 nan 0.000 0.491 142 A N -0.023 122.763 122.820 -0.057 0.000 1.902 142 A HA -0.235 4.085 4.320 -0.000 0.000 0.217 142 A C 2.068 179.619 177.584 -0.055 0.000 1.181 142 A CA 1.630 53.631 52.037 -0.061 0.000 0.623 142 A CB -0.561 18.391 19.000 -0.081 0.000 0.818 142 A HN 0.752 nan 8.150 nan 0.000 0.443 143 Q N -0.446 119.321 119.800 -0.055 0.000 1.993 143 Q HA -0.226 4.114 4.340 -0.000 0.000 0.202 143 Q C 2.019 178.000 176.000 -0.031 0.000 0.984 143 Q CA 1.752 57.527 55.803 -0.046 0.000 0.837 143 Q CB -0.316 28.396 28.738 -0.043 0.000 0.902 143 Q HN 0.758 nan 8.270 nan 0.000 0.423 144 E N 0.283 120.469 120.200 -0.023 0.000 2.136 144 E HA -0.227 4.123 4.350 -0.000 0.000 0.202 144 E C 1.428 178.024 176.600 -0.007 0.000 1.019 144 E CA 1.057 57.450 56.400 -0.011 0.000 0.819 144 E CB -0.074 29.624 29.700 -0.004 0.000 0.739 144 E HN 0.170 nan 8.360 nan 0.000 0.458 145 L N 0.445 121.661 121.223 -0.011 0.000 2.591 145 L HA 0.074 4.414 4.340 -0.000 0.000 0.228 145 L C -0.202 176.656 176.870 -0.020 0.000 1.133 145 L CA 0.256 55.092 54.840 -0.007 0.000 0.880 145 L CB -0.662 41.393 42.059 -0.006 0.000 1.033 145 L HN 0.016 nan 8.230 nan 0.000 0.450 146 N N -0.993 117.691 118.700 -0.027 0.000 2.725 146 N HA -0.164 4.576 4.740 -0.000 0.000 0.251 146 N C -0.862 174.617 175.510 -0.052 0.000 1.031 146 N CA 0.498 53.527 53.050 -0.035 0.000 0.720 146 N CB -1.241 37.234 38.487 -0.021 0.000 0.930 146 N HN 0.034 nan 8.380 nan 0.000 0.543 147 V N 1.108 120.983 119.914 -0.065 0.000 2.334 147 V HA 0.407 4.527 4.120 -0.000 0.000 0.281 147 V C -1.682 174.354 176.094 -0.097 0.000 1.016 147 V CA -1.449 60.800 62.300 -0.085 0.000 0.832 147 V CB 1.638 33.410 31.823 -0.085 0.000 0.999 147 V HN 0.098 nan 8.190 nan 0.000 0.439 148 P HA 0.281 nan 4.420 nan 0.000 0.271 148 P C -0.775 176.412 177.300 -0.188 0.000 1.220 148 P CA 0.165 63.169 63.100 -0.160 0.000 0.768 148 P CB 1.522 33.120 31.700 -0.170 0.000 0.848 149 V N 0.676 120.461 119.914 -0.216 0.000 2.971 149 V HA 0.570 4.690 4.120 -0.000 0.000 0.309 149 V C -0.504 175.466 176.094 -0.206 0.000 1.130 149 V CA -1.122 61.078 62.300 -0.167 0.000 0.964 149 V CB 1.519 33.300 31.823 -0.070 0.000 1.029 149 V HN 0.216 nan 8.190 nan 0.000 0.427 150 F N 1.865 121.818 119.950 0.005 0.000 2.370 150 F HA 0.614 5.141 4.527 -0.000 0.000 0.319 150 F C 0.864 176.688 175.800 0.041 0.000 1.129 150 F CA -0.080 57.934 58.000 0.023 0.000 1.109 150 F CB 1.144 40.160 39.000 0.028 0.000 1.262 150 F HN 0.581 nan 8.300 nan 0.000 0.534 151 N N 0.063 118.934 118.700 0.284 0.000 2.229 151 N HA 0.733 5.473 4.740 -0.000 0.000 0.298 151 N C -0.397 175.237 175.510 0.206 0.000 1.114 151 N CA -0.436 52.763 53.050 0.249 0.000 0.776 151 N CB 2.171 40.825 38.487 0.278 0.000 1.501 151 N HN 0.836 nan 8.380 nan 0.000 0.474 152 G N 0.045 108.944 108.800 0.165 0.000 2.317 152 G HA2 0.254 4.214 3.960 -0.000 0.000 0.293 152 G HA3 0.254 4.214 3.960 -0.000 0.000 0.293 152 G C -1.586 173.337 174.900 0.039 0.000 1.287 152 G CA -0.787 44.364 45.100 0.085 0.000 0.850 152 G HN 0.382 nan 8.290 nan 0.000 0.515 153 I N 0.989 121.562 120.570 0.005 0.000 2.440 153 I HA 0.526 4.696 4.170 -0.000 0.000 0.294 153 I C 0.584 176.682 176.117 -0.031 0.000 0.995 153 I CA -0.502 60.782 61.300 -0.026 0.000 1.306 153 I CB 1.808 39.780 38.000 -0.047 0.000 1.407 153 I HN 0.408 nan 8.210 nan 0.000 0.501 154 S N 4.755 120.430 115.700 -0.042 0.000 2.472 154 S HA 0.511 4.981 4.470 -0.000 0.000 0.303 154 S C -0.651 173.894 174.600 -0.093 0.000 1.099 154 S CA -0.641 57.532 58.200 -0.045 0.000 1.077 154 S CB 1.326 64.518 63.200 -0.014 0.000 1.031 154 S HN 0.302 nan 8.310 nan 0.000 0.487 155 V N 4.933 124.783 119.914 -0.107 0.000 2.408 155 V HA 0.319 4.439 4.120 -0.000 0.000 0.267 155 V C 0.083 176.131 176.094 -0.077 0.000 1.047 155 V CA -0.296 61.906 62.300 -0.164 0.000 0.937 155 V CB 1.040 32.773 31.823 -0.149 0.000 0.999 155 V HN 0.924 nan 8.190 nan 0.000 0.472 156 S N 3.974 119.637 115.700 -0.062 0.000 2.466 156 S HA 0.320 4.790 4.470 -0.000 0.000 0.313 156 S C 0.121 174.730 174.600 0.014 0.000 1.078 156 S CA -0.187 58.010 58.200 -0.005 0.000 1.115 156 S CB 0.879 64.085 63.200 0.010 0.000 1.006 156 S HN 0.763 nan 8.310 nan 0.000 0.487 157 S N 1.671 117.388 115.700 0.028 0.000 2.472 157 S HA 0.299 4.769 4.470 -0.000 0.000 0.303 157 S C 0.265 174.900 174.600 0.058 0.000 1.099 157 S CA -0.745 57.483 58.200 0.046 0.000 1.077 157 S CB 0.886 64.113 63.200 0.046 0.000 1.031 157 S HN 0.500 nan 8.310 nan 0.000 0.487 158 D N 2.797 123.231 120.400 0.056 0.000 2.363 158 D HA 0.067 4.707 4.640 -0.000 0.000 0.226 158 D C 0.286 176.629 176.300 0.072 0.000 1.020 158 D CA 0.716 54.750 54.000 0.056 0.000 0.892 158 D CB -0.001 40.825 40.800 0.043 0.000 0.900 158 D HN 0.532 nan 8.370 nan 0.000 0.531 159 M N 0.317 119.962 119.600 0.075 0.000 2.066 159 M HA 0.152 4.632 4.480 -0.000 0.000 0.340 159 M C -0.190 176.170 176.300 0.099 0.000 1.053 159 M CA -0.617 54.737 55.300 0.090 0.000 0.983 159 M CB 1.091 33.730 32.600 0.067 0.000 1.520 159 M HN -0.089 nan 8.290 nan 0.000 0.428 160 Y N 5.025 125.312 120.300 -0.021 0.000 2.262 160 Y HA 0.182 4.732 4.550 -0.000 0.000 0.295 160 Y C -0.668 175.201 175.900 -0.051 0.000 1.121 160 Y CA 1.131 59.175 58.100 -0.094 0.000 1.144 160 Y CB 0.434 38.726 38.460 -0.280 0.000 1.043 160 Y HN 0.595 nan 8.280 nan 0.000 0.528 161 Y N 3.819 124.268 120.300 0.249 0.000 2.504 161 Y HA 0.315 4.865 4.550 -0.000 0.000 0.339 161 Y C -1.897 174.056 175.900 0.088 0.000 0.974 161 Y CA -2.980 55.221 58.100 0.167 0.000 1.232 161 Y CB 0.158 38.728 38.460 0.184 0.000 1.108 161 Y HN 0.093 nan 8.280 nan 0.000 0.509 162 P HA 0.071 nan 4.420 nan 0.000 0.272 162 P C -1.082 176.277 177.300 0.098 0.000 1.230 162 P CA -0.276 62.883 63.100 0.098 0.000 0.788 162 P CB 1.532 33.252 31.700 0.033 0.000 0.949 163 N N -0.018 118.720 118.700 0.063 0.000 2.725 163 N HA 0.353 5.093 4.740 -0.000 0.000 0.312 163 N C 0.118 175.647 175.510 0.031 0.000 1.295 163 N CA -0.944 52.134 53.050 0.047 0.000 0.914 163 N CB 1.036 39.546 38.487 0.039 0.000 1.177 163 N HN 0.143 nan 8.380 nan 0.000 0.601 164 K N -0.739 119.675 120.400 0.022 0.000 2.387 164 K HA 0.383 4.703 4.320 -0.000 0.000 0.203 164 K C 0.509 177.114 176.600 0.009 0.000 1.030 164 K CA -0.018 56.278 56.287 0.014 0.000 1.099 164 K CB 0.239 32.746 32.500 0.013 0.000 0.863 164 K HN 0.469 nan 8.250 nan 0.000 0.529 165 I N 0.424 121.000 120.570 0.010 0.000 2.681 165 I HA 0.051 4.221 4.170 -0.000 0.000 0.247 165 I C 0.370 176.488 176.117 0.003 0.000 1.091 165 I CA 0.229 61.532 61.300 0.006 0.000 1.442 165 I CB 0.378 38.382 38.000 0.007 0.000 1.219 165 I HN -0.008 nan 8.210 nan 0.000 0.451 166 I N 3.905 124.479 120.570 0.005 0.000 2.315 166 I HA 0.253 4.423 4.170 -0.000 0.000 0.291 166 I C -2.138 173.979 176.117 -0.000 0.000 1.006 166 I CA -2.568 58.733 61.300 0.001 0.000 1.265 166 I CB 0.149 38.152 38.000 0.004 0.000 1.387 166 I HN -0.038 nan 8.210 nan 0.000 0.475 167 P HA 0.033 nan 4.420 nan 0.000 0.268 167 P C 0.045 177.336 177.300 -0.015 0.000 1.204 167 P CA -0.060 63.031 63.100 -0.014 0.000 0.768 167 P CB 0.962 32.647 31.700 -0.025 0.000 0.842 168 S N 2.559 118.254 115.700 -0.009 0.000 2.579 168 S HA 0.074 4.544 4.470 -0.000 0.000 0.275 168 S C 1.154 175.740 174.600 -0.024 0.000 1.345 168 S CA -0.305 57.893 58.200 -0.004 0.000 1.031 168 S CB 0.137 63.337 63.200 0.001 0.000 0.892 168 S HN 0.379 nan 8.310 nan 0.000 0.529 169 R N 2.603 123.088 120.500 -0.026 0.000 2.334 169 R HA 0.258 4.598 4.340 -0.000 0.000 0.216 169 R C 1.700 177.933 176.300 -0.111 0.000 0.905 169 R CA 0.010 56.022 56.100 -0.148 0.000 1.064 169 R CB -0.182 29.981 30.300 -0.228 0.000 1.046 169 R HN 0.633 nan 8.270 nan 0.000 0.508 170 L N 0.797 122.070 121.223 0.083 0.000 2.043 170 L HA -0.245 4.095 4.340 -0.000 0.000 0.212 170 L C 2.275 179.315 176.870 0.283 0.000 1.075 170 L CA 1.653 56.621 54.840 0.213 0.000 0.752 170 L CB -0.419 41.714 42.059 0.123 0.000 0.891 170 L HN 0.295 nan 8.230 nan 0.000 0.432 171 E N 0.112 120.416 120.200 0.174 0.000 2.038 171 E HA -0.254 4.096 4.350 -0.000 0.000 0.195 171 E C 1.820 178.397 176.600 -0.039 0.000 1.000 171 E CA 1.673 58.067 56.400 -0.010 0.000 0.803 171 E CB -0.004 29.623 29.700 -0.122 0.000 0.750 171 E HN 0.460 nan 8.360 nan 0.000 0.448 172 D N -0.223 120.103 120.400 -0.123 0.000 2.116 172 D HA -0.201 4.439 4.640 -0.000 0.000 0.193 172 D C 1.787 178.023 176.300 -0.107 0.000 0.998 172 D CA 1.322 55.207 54.000 -0.191 0.000 0.836 172 D CB -0.571 40.003 40.800 -0.377 0.000 0.951 172 D HN 0.386 nan 8.370 nan 0.000 0.449 173 Y N 0.380 120.702 120.300 0.037 0.000 2.352 173 Y HA -0.139 4.411 4.550 -0.000 0.000 0.292 173 Y C 2.783 178.711 175.900 0.047 0.000 1.136 173 Y CA 0.726 58.848 58.100 0.037 0.000 1.227 173 Y CB 0.010 38.491 38.460 0.035 0.000 0.991 173 Y HN -0.075 nan 8.280 nan 0.000 0.545 174 S N 0.343 116.173 115.700 0.217 0.000 2.371 174 S HA -0.148 4.322 4.470 -0.000 0.000 0.224 174 S C 1.856 176.502 174.600 0.076 0.000 1.029 174 S CA 1.141 59.440 58.200 0.165 0.000 0.978 174 S CB -0.087 63.232 63.200 0.198 0.000 0.833 174 S HN 0.381 nan 8.310 nan 0.000 0.466 175 K N 0.832 121.254 120.400 0.037 0.000 2.217 175 K HA 0.124 4.444 4.320 -0.000 0.000 0.202 175 K C 2.031 178.651 176.600 0.033 0.000 1.051 175 K CA 0.970 57.262 56.287 0.008 0.000 0.952 175 K CB -0.230 32.256 32.500 -0.024 0.000 0.736 175 K HN 0.400 nan 8.250 nan 0.000 0.453 176 A N 1.465 124.327 122.820 0.070 0.000 2.235 176 A HA -0.059 4.261 4.320 -0.000 0.000 0.208 176 A C 0.083 177.713 177.584 0.077 0.000 1.172 176 A CA 0.329 52.419 52.037 0.088 0.000 0.786 176 A CB -0.181 18.920 19.000 0.168 0.000 0.804 176 A HN 0.400 nan 8.150 nan 0.000 0.479 177 N N -2.578 116.163 118.700 0.069 0.000 2.937 177 N HA -0.141 4.599 4.740 -0.000 0.000 0.248 177 N C 0.162 175.700 175.510 0.047 0.000 1.069 177 N CA 0.875 53.956 53.050 0.050 0.000 0.822 177 N CB -1.925 36.584 38.487 0.037 0.000 1.122 177 N HN 0.768 nan 8.380 nan 0.000 0.554 178 A N 0.096 122.956 122.820 0.067 0.000 2.477 178 A HA 0.657 4.977 4.320 -0.000 0.000 0.246 178 A C 1.452 179.049 177.584 0.022 0.000 1.078 178 A CA 0.640 52.697 52.037 0.033 0.000 0.770 178 A CB 0.515 19.536 19.000 0.036 0.000 1.011 178 A HN 0.399 nan 8.150 nan 0.000 0.494 179 A N 2.586 125.404 122.820 -0.003 0.000 1.861 179 A HA 0.377 4.697 4.320 -0.000 0.000 0.212 179 A C 1.097 178.652 177.584 -0.048 0.000 1.199 179 A CA 1.805 53.824 52.037 -0.030 0.000 0.613 179 A CB -0.777 18.210 19.000 -0.022 0.000 0.846 179 A HN 1.966 nan 8.150 nan 0.000 0.446 180 V N -4.290 115.602 119.914 -0.037 0.000 3.158 180 V HA 0.826 4.946 4.120 -0.000 0.000 0.311 180 V C -0.628 175.437 176.094 -0.048 0.000 1.181 180 V CA -0.681 61.592 62.300 -0.045 0.000 1.054 180 V CB 1.397 33.209 31.823 -0.020 0.000 1.085 180 V HN 0.571 nan 8.190 nan 0.000 0.446 181 V N 1.808 121.690 119.914 -0.052 0.000 2.668 181 V HA 0.885 5.005 4.120 -0.000 0.000 0.304 181 V C -0.684 175.414 176.094 0.007 0.000 1.071 181 V CA 0.335 62.606 62.300 -0.047 0.000 0.894 181 V CB 1.582 33.340 31.823 -0.109 0.000 1.008 181 V HN 1.394 nan 8.190 nan 0.000 0.425 182 E N 5.846 126.065 120.200 0.031 0.000 2.359 182 E HA 0.598 4.948 4.350 -0.000 0.000 0.223 182 E C -0.328 176.318 176.600 0.076 0.000 0.877 182 E CA -0.665 55.782 56.400 0.079 0.000 0.887 182 E CB 1.230 30.982 29.700 0.086 0.000 1.890 182 E HN 0.426 nan 8.360 nan 0.000 0.419 183 M N -0.667 118.984 119.600 0.086 0.000 2.340 183 M HA 0.356 4.835 4.480 -0.000 0.000 0.345 183 M C -0.231 176.095 176.300 0.044 0.000 1.008 183 M CA 0.230 55.571 55.300 0.068 0.000 0.987 183 M CB 0.723 33.370 32.600 0.078 0.000 1.598 183 M HN 0.448 nan 8.290 nan 0.000 0.569 184 E N -0.288 119.940 120.200 0.046 0.000 2.603 184 E HA 0.142 4.492 4.350 -0.000 0.000 0.218 184 E C 1.280 177.925 176.600 0.076 0.000 0.878 184 E CA -0.093 56.325 56.400 0.031 0.000 1.348 184 E CB 0.366 30.011 29.700 -0.091 0.000 1.318 184 E HN 0.092 nan 8.360 nan 0.000 0.673 185 L N 1.520 122.778 121.223 0.057 0.000 2.013 185 L HA -0.145 4.195 4.340 -0.000 0.000 0.212 185 L C 2.145 179.026 176.870 0.018 0.000 1.073 185 L CA 2.323 57.182 54.840 0.032 0.000 0.753 185 L CB -0.735 41.338 42.059 0.023 0.000 0.890 185 L HN 0.202 nan 8.230 nan 0.000 0.432 186 A N -2.005 120.828 122.820 0.022 0.000 1.908 186 A HA -0.243 4.077 4.320 -0.000 0.000 0.218 186 A C 2.282 179.891 177.584 0.041 0.000 1.181 186 A CA 2.426 54.474 52.037 0.019 0.000 0.627 186 A CB -1.210 17.801 19.000 0.018 0.000 0.818 186 A HN 0.516 nan 8.150 nan 0.000 0.445 187 T N 0.035 114.634 114.554 0.074 0.000 2.746 187 T HA -0.147 4.203 4.350 -0.000 0.000 0.267 187 T C 1.842 176.622 174.700 0.133 0.000 1.039 187 T CA 1.535 63.702 62.100 0.112 0.000 1.142 187 T CB -0.401 68.548 68.868 0.136 0.000 0.866 187 T HN 0.358 nan 8.240 nan 0.000 0.444 188 L N 0.936 122.220 121.223 0.101 0.000 1.989 188 L HA -0.028 4.312 4.340 -0.000 0.000 0.211 188 L C 2.337 179.122 176.870 -0.140 0.000 1.071 188 L CA 1.827 56.545 54.840 -0.203 0.000 0.749 188 L CB -0.682 41.097 42.059 -0.468 0.000 0.890 188 L HN 0.256 nan 8.230 nan 0.000 0.431 189 M N -1.715 117.842 119.600 -0.071 0.000 2.065 189 M HA -0.241 4.238 4.480 -0.000 0.000 0.259 189 M C 2.122 178.431 176.300 0.015 0.000 1.069 189 M CA 2.015 57.294 55.300 -0.036 0.000 1.110 189 M CB -0.583 32.006 32.600 -0.018 0.000 1.328 189 M HN 0.192 nan 8.290 nan 0.000 0.405 190 V N 0.662 120.602 119.914 0.043 0.000 2.295 190 V HA -0.265 3.855 4.120 -0.000 0.000 0.246 190 V C 2.222 178.335 176.094 0.033 0.000 1.049 190 V CA 1.816 64.163 62.300 0.079 0.000 1.024 190 V CB -0.564 31.291 31.823 0.053 0.000 0.648 190 V HN 0.436 nan 8.190 nan 0.000 0.447 191 I N 0.617 121.199 120.570 0.020 0.000 2.208 191 I HA -0.199 3.971 4.170 -0.000 0.000 0.245 191 I C 2.594 178.707 176.117 -0.006 0.000 1.097 191 I CA 1.766 63.075 61.300 0.014 0.000 1.363 191 I CB -0.966 37.076 38.000 0.070 0.000 1.051 191 I HN 0.426 nan 8.210 nan 0.000 0.413 192 G N 0.204 108.986 108.800 -0.030 0.000 2.421 192 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.216 192 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.216 192 G C 1.645 176.548 174.900 0.004 0.000 1.171 192 G CA 1.435 46.512 45.100 -0.038 0.000 0.775 192 G HN 0.290 nan 8.290 nan 0.000 0.543 193 T N 1.441 116.021 114.554 0.044 0.000 2.746 193 T HA -0.036 4.314 4.350 -0.000 0.000 0.267 193 T C 2.410 177.154 174.700 0.073 0.000 1.039 193 T CA 0.953 63.113 62.100 0.101 0.000 1.142 193 T CB -0.204 68.806 68.868 0.237 0.000 0.866 193 T HN 0.150 nan 8.240 nan 0.000 0.444 194 L N 0.176 121.409 121.223 0.017 0.000 2.141 194 L HA 0.011 4.351 4.340 -0.000 0.000 0.209 194 L C 2.418 179.275 176.870 -0.021 0.000 1.094 194 L CA 0.959 55.773 54.840 -0.043 0.000 0.763 194 L CB -0.325 41.672 42.059 -0.102 0.000 0.908 194 L HN 0.045 nan 8.230 nan 0.000 0.437 195 R N 0.456 120.950 120.500 -0.010 0.000 2.388 195 R HA 0.098 4.438 4.340 -0.000 0.000 0.247 195 R C 0.051 176.352 176.300 0.000 0.000 0.931 195 R CA -0.112 55.983 56.100 -0.007 0.000 1.082 195 R CB -0.030 30.264 30.300 -0.009 0.000 1.135 195 R HN 0.225 nan 8.270 nan 0.000 0.525 196 K N 0.486 120.893 120.400 0.011 0.000 3.150 196 K HA -0.132 4.188 4.320 -0.000 0.000 0.267 196 K C -0.899 175.706 176.600 0.009 0.000 1.028 196 K CA 0.457 56.756 56.287 0.020 0.000 0.753 196 K CB -1.308 31.206 32.500 0.025 0.000 1.288 196 K HN -0.050 nan 8.250 nan 0.000 0.473 197 V N 1.288 121.198 119.914 -0.007 0.000 2.487 197 V HA 0.181 4.301 4.120 -0.000 0.000 0.298 197 V C 0.270 176.342 176.094 -0.038 0.000 1.028 197 V CA -0.831 61.448 62.300 -0.034 0.000 0.860 197 V CB 1.779 33.567 31.823 -0.058 0.000 0.991 197 V HN 0.140 nan 8.190 nan 0.000 0.427 198 K N 3.208 123.586 120.400 -0.037 0.000 2.379 198 K HA 0.449 4.769 4.320 -0.000 0.000 0.284 198 K C 0.333 176.891 176.600 -0.070 0.000 1.044 198 K CA -0.040 56.223 56.287 -0.039 0.000 0.974 198 K CB 0.792 33.279 32.500 -0.022 0.000 0.962 198 K HN 0.896 nan 8.250 nan 0.000 0.474 199 T N -1.043 113.471 114.554 -0.067 0.000 2.916 199 T HA 0.813 5.163 4.350 -0.000 0.000 0.292 199 T C 0.047 174.714 174.700 -0.055 0.000 1.064 199 T CA -0.902 61.144 62.100 -0.090 0.000 1.011 199 T CB 2.187 70.982 68.868 -0.122 0.000 1.152 199 T HN 0.630 nan 8.240 nan 0.000 0.510 200 G N -1.457 107.308 108.800 -0.057 0.000 2.623 200 G HA2 0.695 4.655 3.960 -0.000 0.000 0.290 200 G HA3 0.695 4.655 3.960 -0.000 0.000 0.290 200 G C -0.912 173.982 174.900 -0.011 0.000 1.437 200 G CA -0.425 44.671 45.100 -0.007 0.000 0.798 200 G HN 1.196 nan 8.290 nan 0.000 0.488 201 G N -0.988 107.830 108.800 0.031 0.000 2.733 201 G HA2 0.678 4.638 3.960 -0.000 0.000 0.297 201 G HA3 0.678 4.638 3.960 -0.000 0.000 0.297 201 G C -1.698 173.229 174.900 0.046 0.000 1.422 201 G CA -0.523 44.595 45.100 0.030 0.000 0.942 201 G HN 1.153 nan 8.290 nan 0.000 0.510 202 I N 1.193 121.783 120.570 0.033 0.000 2.569 202 I HA 0.726 4.896 4.170 -0.000 0.000 0.290 202 I C -1.508 174.631 176.117 0.038 0.000 1.088 202 I CA -1.100 60.219 61.300 0.031 0.000 1.047 202 I CB 1.716 39.717 38.000 0.002 0.000 1.237 202 I HN 0.407 nan 8.210 nan 0.000 0.421 203 L N 7.448 128.700 121.223 0.049 0.000 2.350 203 L HA 0.620 4.960 4.340 -0.000 0.000 0.260 203 L C -0.924 175.976 176.870 0.051 0.000 1.015 203 L CA -0.770 54.101 54.840 0.052 0.000 0.821 203 L CB 2.402 44.497 42.059 0.060 0.000 1.370 203 L HN 0.541 nan 8.230 nan 0.000 0.416 204 I N 1.143 121.741 120.570 0.047 0.000 2.433 204 I HA 0.420 4.590 4.170 -0.000 0.000 0.292 204 I C -0.654 175.493 176.117 0.049 0.000 1.001 204 I CA -0.829 60.497 61.300 0.043 0.000 1.119 204 I CB 1.845 39.860 38.000 0.026 0.000 1.289 204 I HN 0.238 nan 8.210 nan 0.000 0.438 205 V N 7.409 127.354 119.914 0.051 0.000 2.521 205 V HA 0.084 4.204 4.120 -0.000 0.000 0.286 205 V C 0.579 176.699 176.094 0.044 0.000 1.034 205 V CA 0.041 62.372 62.300 0.050 0.000 1.045 205 V CB 0.796 32.643 31.823 0.039 0.000 0.974 205 V HN 0.863 nan 8.190 nan 0.000 0.480 206 D N 2.615 123.055 120.400 0.066 0.000 2.479 206 D HA 0.393 5.033 4.640 -0.000 0.000 0.218 206 D C 0.420 176.764 176.300 0.073 0.000 1.177 206 D CA 0.574 54.582 54.000 0.014 0.000 0.830 206 D CB 1.109 41.897 40.800 -0.021 0.000 1.014 206 D HN 0.740 nan 8.370 nan 0.000 0.503 207 G N -0.882 108.013 108.800 0.158 0.000 2.352 207 G HA2 0.276 4.236 3.960 -0.000 0.000 0.283 207 G HA3 0.276 4.236 3.960 -0.000 0.000 0.283 207 G C -1.879 173.142 174.900 0.201 0.000 1.308 207 G CA -0.348 44.905 45.100 0.254 0.000 0.892 207 G HN 0.374 nan 8.290 nan 0.000 0.504 208 C N 2.037 121.457 119.300 0.201 0.000 2.432 208 C HA 0.750 5.210 4.460 -0.000 0.000 0.334 208 C C -1.263 173.520 174.990 -0.345 0.000 1.155 208 C CA -1.137 57.845 59.018 -0.060 0.000 1.335 208 C CB 1.555 29.295 27.740 -0.000 0.000 1.964 208 C HN 0.610 nan 8.230 nan 0.000 0.444 209 P HA -0.077 nan 4.420 nan 0.000 0.225 209 P C 1.243 177.993 177.300 -0.917 0.000 1.148 209 P CA 1.409 63.492 63.100 -1.695 0.000 0.779 209 P CB -0.037 30.745 31.700 -1.529 0.000 0.780 210 F N 0.564 120.274 119.950 -0.401 0.000 2.407 210 F HA 0.037 4.564 4.527 -0.000 0.000 0.299 210 F C 1.836 177.562 175.800 -0.123 0.000 1.097 210 F CA 0.504 58.371 58.000 -0.221 0.000 1.422 210 F CB -0.153 38.763 39.000 -0.140 0.000 1.067 210 F HN -0.135 nan 8.300 nan 0.000 0.539 211 K N -1.145 119.298 120.400 0.071 0.000 2.646 211 K HA 0.031 4.351 4.320 -0.000 0.000 0.206 211 K C 0.464 177.215 176.600 0.251 0.000 1.069 211 K CA -0.357 56.016 56.287 0.142 0.000 1.067 211 K CB 0.085 32.672 32.500 0.145 0.000 0.807 211 K HN 0.099 nan 8.250 nan 0.000 0.482 212 W N 2.257 123.583 121.300 0.043 0.000 2.402 212 W HA -0.138 4.522 4.660 -0.000 0.000 0.286 212 W C 1.373 177.916 176.519 0.040 0.000 1.221 212 W CA 1.291 58.653 57.345 0.029 0.000 1.257 212 W CB -0.484 28.951 29.460 -0.042 0.000 1.120 212 W HN 0.319 nan 8.180 nan 0.000 0.551 213 D N -0.655 119.902 120.400 0.263 0.000 2.378 213 D HA -0.144 4.496 4.640 -0.000 0.000 0.227 213 D C 0.914 177.292 176.300 0.129 0.000 1.012 213 D CA 0.866 54.963 54.000 0.162 0.000 0.905 213 D CB -0.731 40.141 40.800 0.120 0.000 0.895 213 D HN 0.233 nan 8.370 nan 0.000 0.532 214 E N -0.811 119.480 120.200 0.151 0.000 2.501 214 E HA 0.313 4.663 4.350 -0.000 0.000 0.201 214 E C 0.967 177.643 176.600 0.127 0.000 1.016 214 E CA 0.153 56.625 56.400 0.120 0.000 0.920 214 E CB 0.562 30.329 29.700 0.111 0.000 1.023 214 E HN 0.333 nan 8.360 nan 0.000 0.474 215 G N 2.104 110.997 108.800 0.155 0.000 2.143 215 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.249 215 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.249 215 G C 0.123 175.137 174.900 0.191 0.000 0.981 215 G CA 0.226 45.416 45.100 0.150 0.000 0.665 215 G HN 0.326 nan 8.290 nan 0.000 0.528 216 D N 0.068 120.614 120.400 0.242 0.000 2.597 216 D HA 0.423 5.063 4.640 -0.000 0.000 0.228 216 D C -0.520 176.022 176.300 0.403 0.000 1.120 216 D CA 0.193 54.351 54.000 0.263 0.000 1.083 216 D CB -0.663 40.282 40.800 0.241 0.000 1.116 216 D HN 0.245 nan 8.370 nan 0.000 0.487 217 F N 1.652 121.665 119.950 0.105 0.000 2.639 217 F HA 0.205 4.732 4.527 -0.000 0.000 0.326 217 F C -1.702 174.109 175.800 0.018 0.000 1.150 217 F CA -1.004 57.027 58.000 0.051 0.000 1.057 217 F CB 1.384 40.308 39.000 -0.125 0.000 1.300 217 F HN -0.174 nan 8.300 nan 0.000 0.486 218 D N 5.835 125.784 120.400 -0.752 0.000 2.349 218 D HA 0.222 4.862 4.640 -0.000 0.000 0.232 218 D C 0.446 176.224 176.300 -0.869 0.000 1.071 218 D CA -0.246 53.401 54.000 -0.588 0.000 0.832 218 D CB 1.373 41.999 40.800 -0.290 0.000 1.086 218 D HN 0.544 nan 8.370 nan 0.000 0.504 219 N N 1.576 119.942 118.700 -0.556 0.000 2.381 219 N HA -0.070 4.670 4.740 -0.000 0.000 0.182 219 N C -0.155 175.234 175.510 -0.203 0.000 1.025 219 N CA 0.777 53.637 53.050 -0.316 0.000 0.888 219 N CB 0.300 38.744 38.487 -0.072 0.000 0.965 219 N HN 0.423 nan 8.380 nan 0.000 0.438 220 N N 0.671 119.258 118.700 -0.188 0.000 2.314 220 N HA 0.298 5.038 4.740 -0.000 0.000 0.294 220 N C -0.295 175.146 175.510 -0.114 0.000 1.029 220 N CA -0.388 52.594 53.050 -0.114 0.000 0.845 220 N CB 2.294 40.738 38.487 -0.071 0.000 1.321 220 N HN -0.057 nan 8.380 nan 0.000 0.481 221 L N 0.771 121.945 121.223 -0.081 0.000 2.472 221 L HA 0.259 4.599 4.340 -0.000 0.000 0.260 221 L C 0.510 177.362 176.870 -0.031 0.000 1.209 221 L CA -0.832 53.974 54.840 -0.057 0.000 0.817 221 L CB 0.516 42.554 42.059 -0.035 0.000 1.106 221 L HN 0.136 nan 8.230 nan 0.000 0.479 222 V N 3.360 123.266 119.914 -0.014 0.000 2.458 222 V HA -0.038 4.082 4.120 -0.000 0.000 0.287 222 V C -1.265 174.845 176.094 0.026 0.000 1.009 222 V CA -0.723 61.582 62.300 0.009 0.000 1.091 222 V CB 0.503 32.338 31.823 0.020 0.000 0.960 222 V HN 0.707 nan 8.190 nan 0.000 0.476 223 P HA -0.243 nan 4.420 nan 0.000 0.209 223 P C 1.689 179.052 177.300 0.106 0.000 1.167 223 P CA 1.768 64.898 63.100 0.050 0.000 0.941 223 P CB -0.007 31.715 31.700 0.037 0.000 0.787 224 H N -1.206 117.863 119.070 -0.002 0.000 2.319 224 H HA -0.177 4.379 4.556 -0.000 0.000 0.299 224 H C 2.167 177.496 175.328 0.002 0.000 1.092 224 H CA 0.984 57.033 56.048 0.001 0.000 1.302 224 H CB 0.030 29.794 29.762 0.003 0.000 1.373 224 H HN 0.044 nan 8.280 nan 0.000 0.497 225 Q N 0.476 120.296 119.800 0.034 0.000 2.061 225 Q HA -0.163 4.177 4.340 -0.000 0.000 0.204 225 Q C 2.561 178.548 176.000 -0.022 0.000 0.984 225 Q CA 1.112 56.889 55.803 -0.043 0.000 0.846 225 Q CB -0.640 28.092 28.738 -0.009 0.000 0.902 225 Q HN 0.413 nan 8.270 nan 0.000 0.421 226 L N 1.280 122.508 121.223 0.007 0.000 2.046 226 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 226 L C 2.224 179.096 176.870 0.004 0.000 1.077 226 L CA 2.072 56.914 54.840 0.002 0.000 0.747 226 L CB -0.673 41.388 42.059 0.003 0.000 0.896 226 L HN 0.280 nan 8.230 nan 0.000 0.432 227 E N -0.815 119.404 120.200 0.031 0.000 2.085 227 E HA -0.256 4.094 4.350 -0.000 0.000 0.194 227 E C 1.880 178.492 176.600 0.020 0.000 0.994 227 E CA 1.317 57.744 56.400 0.044 0.000 0.801 227 E CB -0.057 29.709 29.700 0.110 0.000 0.743 227 E HN 0.582 nan 8.360 nan 0.000 0.453 228 N N 0.513 119.204 118.700 -0.014 0.000 2.084 228 N HA -0.187 4.553 4.740 -0.000 0.000 0.190 228 N C 1.909 177.393 175.510 -0.042 0.000 1.030 228 N CA 1.352 54.369 53.050 -0.056 0.000 0.849 228 N CB -0.346 38.049 38.487 -0.153 0.000 1.012 228 N HN 0.305 nan 8.380 nan 0.000 0.423 229 M N 0.691 120.268 119.600 -0.039 0.000 2.108 229 M HA -0.121 4.359 4.480 -0.000 0.000 0.261 229 M C 1.850 178.127 176.300 -0.038 0.000 1.066 229 M CA 1.393 56.673 55.300 -0.033 0.000 1.107 229 M CB -0.068 32.520 32.600 -0.020 0.000 1.356 229 M HN 0.031 nan 8.290 nan 0.000 0.406 230 I N 0.197 120.746 120.570 -0.036 0.000 2.226 230 I HA -0.339 3.831 4.170 -0.000 0.000 0.245 230 I C 2.266 178.342 176.117 -0.069 0.000 1.100 230 I CA 1.387 62.656 61.300 -0.052 0.000 1.374 230 I CB -0.475 37.499 38.000 -0.043 0.000 1.057 230 I HN 0.319 nan 8.210 nan 0.000 0.413 231 K N 0.895 121.272 120.400 -0.038 0.000 2.032 231 K HA -0.167 4.153 4.320 -0.000 0.000 0.209 231 K C 2.097 178.683 176.600 -0.023 0.000 1.048 231 K CA 1.546 57.823 56.287 -0.017 0.000 0.927 231 K CB -0.276 32.240 32.500 0.026 0.000 0.712 231 K HN 0.284 nan 8.250 nan 0.000 0.441 232 I N 1.174 121.726 120.570 -0.030 0.000 2.163 232 I HA -0.327 3.843 4.170 -0.000 0.000 0.243 232 I C 2.614 178.695 176.117 -0.061 0.000 1.085 232 I CA 1.339 62.617 61.300 -0.036 0.000 1.347 232 I CB -0.543 37.430 38.000 -0.045 0.000 1.044 232 I HN 0.186 nan 8.210 nan 0.000 0.408 233 A N 1.077 123.847 122.820 -0.083 0.000 1.865 233 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 233 A C 2.323 179.796 177.584 -0.184 0.000 1.191 233 A CA 1.550 53.515 52.037 -0.120 0.000 0.623 233 A CB -0.974 17.960 19.000 -0.109 0.000 0.826 233 A HN 0.384 nan 8.150 nan 0.000 0.444 234 L N -0.731 120.370 121.223 -0.203 0.000 2.046 234 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 234 L C 2.854 179.662 176.870 -0.105 0.000 1.077 234 L CA 1.122 55.782 54.840 -0.300 0.000 0.747 234 L CB -0.876 40.823 42.059 -0.601 0.000 0.896 234 L HN 0.523 nan 8.230 nan 0.000 0.432 235 G N -0.451 108.364 108.800 0.024 0.000 2.421 235 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.216 235 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.216 235 G C 1.769 176.702 174.900 0.055 0.000 1.171 235 G CA 0.846 46.042 45.100 0.160 0.000 0.775 235 G HN 0.473 nan 8.290 nan 0.000 0.543 236 A N -0.014 122.784 122.820 -0.038 0.000 1.902 236 A HA -0.086 4.234 4.320 -0.000 0.000 0.217 236 A C 2.598 180.111 177.584 -0.117 0.000 1.181 236 A CA 1.839 53.834 52.037 -0.070 0.000 0.623 236 A CB -1.045 17.901 19.000 -0.091 0.000 0.818 236 A HN 0.429 nan 8.150 nan 0.000 0.443 237 C N -1.024 118.119 119.300 -0.262 0.000 2.429 237 C HA 0.039 4.499 4.460 -0.000 0.000 0.277 237 C C 3.317 178.162 174.990 -0.243 0.000 1.262 237 C CA 0.738 59.469 59.018 -0.478 0.000 1.733 237 C CB -1.410 25.586 27.740 -1.239 0.000 2.010 237 C HN 0.705 nan 8.230 nan 0.000 0.483 238 A N 0.825 123.636 122.820 -0.014 0.000 1.865 238 A HA -0.228 4.092 4.320 -0.000 0.000 0.217 238 A C 2.163 179.834 177.584 0.144 0.000 1.191 238 A CA 1.839 54.031 52.037 0.258 0.000 0.623 238 A CB -0.525 18.708 19.000 0.389 0.000 0.826 238 A HN 0.693 nan 8.150 nan 0.000 0.444 239 K N -0.512 119.936 120.400 0.080 0.000 2.063 239 K HA -0.101 4.219 4.320 -0.000 0.000 0.208 239 K C 1.897 178.530 176.600 0.055 0.000 1.048 239 K CA 1.560 57.879 56.287 0.053 0.000 0.928 239 K CB -0.437 32.078 32.500 0.024 0.000 0.713 239 K HN 0.486 nan 8.250 nan 0.000 0.442 240 L N 0.364 121.617 121.223 0.050 0.000 2.072 240 L HA -0.122 4.218 4.340 -0.000 0.000 0.205 240 L C 2.601 179.596 176.870 0.209 0.000 1.079 240 L CA 0.963 55.865 54.840 0.105 0.000 0.752 240 L CB -0.553 41.549 42.059 0.072 0.000 0.906 240 L HN 0.173 nan 8.230 nan 0.000 0.436 241 A N -0.269 122.655 122.820 0.174 0.000 1.933 241 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 241 A C 2.379 180.083 177.584 0.200 0.000 1.175 241 A CA 2.346 54.519 52.037 0.226 0.000 0.628 241 A CB -0.947 18.224 19.000 0.284 0.000 0.814 241 A HN 0.386 nan 8.150 nan 0.000 0.444 242 T N 0.250 114.891 114.554 0.146 0.000 2.684 242 T HA -0.176 4.174 4.350 -0.000 0.000 0.267 242 T C 1.895 176.633 174.700 0.063 0.000 1.036 242 T CA 1.855 64.013 62.100 0.096 0.000 1.148 242 T CB -0.258 68.650 68.868 0.066 0.000 0.863 242 T HN 0.592 nan 8.240 nan 0.000 0.436 243 K N 0.013 120.434 120.400 0.035 0.000 2.103 243 K HA -0.095 4.224 4.320 -0.000 0.000 0.207 243 K C 2.014 178.530 176.600 -0.140 0.000 1.048 243 K CA 1.409 57.651 56.287 -0.074 0.000 0.930 243 K CB -0.282 32.130 32.500 -0.146 0.000 0.716 243 K HN 0.436 nan 8.250 nan 0.000 0.444 244 Y N 0.923 121.233 120.300 0.016 0.000 2.516 244 Y HA 0.028 4.578 4.550 -0.000 0.000 0.291 244 Y C 1.388 177.303 175.900 0.025 0.000 1.131 244 Y CA 0.004 58.115 58.100 0.018 0.000 1.281 244 Y CB -0.007 38.465 38.460 0.020 0.000 1.013 244 Y HN 0.030 nan 8.280 nan 0.000 0.554 245 A N 0.000 122.907 122.820 0.145 0.000 2.254 245 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 245 A CA 0.000 52.097 52.037 0.100 0.000 0.836 245 A CB 0.000 19.052 19.000 0.087 0.000 0.831 245 A HN 0.000 nan 8.150 nan 0.000 0.486