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 3gtk_1_C DATA FIRST_RESID 2 DATA SEQUENCE SEEGPQVKIR EASKDNVDFI LSNVDLAMAN SLRRVMIAEI PTLAIDSVEV DATA SEQUENCE ETNTTVLADE FIAHRLGLIP LQSMDIEQLE YSRDCFCEDH CDKCSVVLTL DATA SEQUENCE QAFGESESTT NVYSKDLVIV SNLMGRNIGH PIIQDKEGNG VLICKLRKGQ DATA SEQUENCE ELKLTCVAKK GIAKEHAKWG PAAAIEFEYD PWNKLKHTDY WYEQDSAKEW DATA SEQUENCE PQSKNCEYED PPNEGDPFDY KAQADTFYMN VESVGSIPVD QVVVRGIDTL DATA SEQUENCE QKKVASILLA LTQMDQDKVN F 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.587 174.600 -0.022 0.000 1.055 2 S CA 0.000 58.187 58.200 -0.021 0.000 1.107 2 S CB 0.000 63.188 63.200 -0.020 0.000 0.593 3 E N 0.396 120.583 120.200 -0.022 0.000 2.909 3 E HA 0.680 5.035 4.350 0.008 0.000 0.119 3 E C -0.305 176.284 176.600 -0.018 0.000 1.056 3 E CA 0.459 56.846 56.400 -0.021 0.000 0.788 3 E CB 0.349 30.034 29.700 -0.025 0.000 2.111 3 E HN 0.202 nan 8.360 nan 0.000 0.447 4 E N -1.318 118.871 120.200 -0.019 0.000 2.712 4 E HA 0.375 4.729 4.350 0.008 0.000 0.221 4 E C 0.476 177.066 176.600 -0.018 0.000 0.943 4 E CA 0.168 56.558 56.400 -0.016 0.000 1.259 4 E CB 0.991 30.683 29.700 -0.014 0.000 1.167 4 E HN 0.329 nan 8.360 nan 0.000 0.569 5 G N 0.702 109.489 108.800 -0.022 0.000 3.264 5 G HA2 0.548 4.513 3.960 0.008 0.000 0.168 5 G HA3 0.548 4.513 3.960 0.008 0.000 0.168 5 G C -2.446 172.436 174.900 -0.030 0.000 1.145 5 G CA -1.755 43.330 45.100 -0.025 0.000 0.855 5 G HN -0.089 nan 8.290 nan 0.000 0.629 6 P HA 0.040 nan 4.420 nan 0.000 0.264 6 P C -0.914 176.361 177.300 -0.041 0.000 1.156 6 P CA 0.741 63.813 63.100 -0.046 0.000 0.756 6 P CB 0.297 31.964 31.700 -0.055 0.000 0.764 7 Q N 2.146 121.923 119.800 -0.038 0.000 2.607 7 Q HA 0.261 4.606 4.340 0.008 0.000 0.247 7 Q C -0.541 175.440 176.000 -0.032 0.000 1.033 7 Q CA -0.635 55.146 55.803 -0.036 0.000 0.769 7 Q CB 0.893 29.613 28.738 -0.031 0.000 1.169 7 Q HN 0.179 nan 8.270 nan 0.000 0.508 8 V N 2.654 122.546 119.914 -0.038 0.000 2.811 8 V HA 0.195 4.320 4.120 0.008 0.000 0.302 8 V C 0.392 176.468 176.094 -0.029 0.000 1.063 8 V CA 0.041 62.326 62.300 -0.024 0.000 1.088 8 V CB 0.390 32.149 31.823 -0.107 0.000 0.982 8 V HN 0.540 nan 8.190 nan 0.000 0.485 9 K N 4.468 124.869 120.400 0.002 0.000 2.601 9 K HA 0.592 4.917 4.320 0.008 0.000 0.249 9 K C -1.458 175.160 176.600 0.030 0.000 0.966 9 K CA -0.752 55.527 56.287 -0.014 0.000 0.827 9 K CB 1.621 34.096 32.500 -0.042 0.000 1.178 9 K HN 0.335 nan 8.250 nan 0.000 0.437 10 I N 3.387 123.969 120.570 0.021 0.000 2.472 10 I HA 0.217 4.391 4.170 0.008 0.000 0.290 10 I C 1.325 177.470 176.117 0.046 0.000 1.016 10 I CA -0.597 60.744 61.300 0.068 0.000 1.348 10 I CB 0.837 38.854 38.000 0.027 0.000 1.417 10 I HN 0.826 nan 8.210 nan 0.000 0.521 11 R N 3.660 124.201 120.500 0.068 0.000 2.119 11 R HA 0.375 4.720 4.340 0.008 0.000 0.202 11 R C -0.169 176.178 176.300 0.078 0.000 1.114 11 R CA -0.076 56.062 56.100 0.063 0.000 1.089 11 R CB 0.310 30.652 30.300 0.071 0.000 1.000 11 R HN 0.578 nan 8.270 nan 0.000 0.487 12 E N 0.164 120.420 120.200 0.092 0.000 2.314 12 E HA 0.706 5.061 4.350 0.008 0.000 0.272 12 E C -1.779 174.874 176.600 0.087 0.000 0.884 12 E CA -0.742 55.708 56.400 0.082 0.000 0.753 12 E CB 2.571 32.321 29.700 0.084 0.000 1.213 12 E HN 0.406 nan 8.360 nan 0.000 0.432 13 A N 1.542 124.402 122.820 0.067 0.000 2.532 13 A HA 0.653 4.978 4.320 0.008 0.000 0.296 13 A C -0.798 176.813 177.584 0.045 0.000 1.058 13 A CA -0.625 51.450 52.037 0.064 0.000 0.729 13 A CB 1.103 20.137 19.000 0.057 0.000 1.285 13 A HN 0.581 nan 8.150 nan 0.000 0.396 14 S N 1.370 117.097 115.700 0.045 0.000 2.921 14 S HA 0.618 5.093 4.470 0.008 0.000 0.315 14 S C 0.619 175.237 174.600 0.030 0.000 1.087 14 S CA -0.453 57.767 58.200 0.034 0.000 0.877 14 S CB 0.515 63.735 63.200 0.034 0.000 1.340 14 S HN 0.473 nan 8.310 nan 0.000 0.622 15 K N 0.881 121.297 120.400 0.025 0.000 2.281 15 K HA 0.071 4.396 4.320 0.008 0.000 0.203 15 K C 0.209 176.825 176.600 0.028 0.000 1.046 15 K CA 1.688 57.988 56.287 0.022 0.000 0.938 15 K CB -0.190 32.320 32.500 0.018 0.000 0.737 15 K HN 0.476 nan 8.250 nan 0.000 0.458 16 D N -1.707 118.714 120.400 0.035 0.000 2.490 16 D HA 0.114 4.759 4.640 0.008 0.000 0.246 16 D C -0.563 175.769 176.300 0.054 0.000 1.196 16 D CA -0.003 54.021 54.000 0.041 0.000 0.812 16 D CB 0.397 41.219 40.800 0.037 0.000 1.191 16 D HN 0.080 nan 8.370 nan 0.000 0.531 17 N N 0.128 118.863 118.700 0.059 0.000 2.225 17 N HA 0.450 5.195 4.740 0.008 0.000 0.298 17 N C -1.324 174.245 175.510 0.097 0.000 1.076 17 N CA -0.485 52.611 53.050 0.077 0.000 0.792 17 N CB 3.289 41.818 38.487 0.070 0.000 1.498 17 N HN -0.333 nan 8.380 nan 0.000 0.474 18 V N 1.262 121.262 119.914 0.144 0.000 2.380 18 V HA 0.192 4.317 4.120 0.008 0.000 0.272 18 V C -0.845 175.450 176.094 0.335 0.000 1.011 18 V CA -0.680 61.752 62.300 0.221 0.000 0.826 18 V CB 0.983 32.946 31.823 0.233 0.000 1.040 18 V HN 0.621 nan 8.190 nan 0.000 0.441 19 D N 5.200 125.743 120.400 0.239 0.000 2.380 19 D HA 0.568 5.213 4.640 0.008 0.000 0.230 19 D C -0.622 175.814 176.300 0.226 0.000 1.154 19 D CA 0.045 54.145 54.000 0.166 0.000 0.859 19 D CB 0.611 41.482 40.800 0.118 0.000 1.045 19 D HN 0.440 nan 8.370 nan 0.000 0.495 20 F N 1.898 121.841 119.950 -0.012 0.000 2.645 20 F HA 0.563 5.095 4.527 0.008 0.000 0.310 20 F C -1.090 174.633 175.800 -0.128 0.000 1.102 20 F CA -1.311 56.648 58.000 -0.069 0.000 0.952 20 F CB 1.068 40.029 39.000 -0.065 0.000 1.326 20 F HN -0.088 nan 8.300 nan 0.000 0.456 21 I N 3.672 124.203 120.570 -0.066 0.000 2.321 21 I HA 0.276 4.451 4.170 0.008 0.000 0.291 21 I C -0.563 175.514 176.117 -0.067 0.000 0.998 21 I CA -0.446 60.678 61.300 -0.293 0.000 1.227 21 I CB 1.672 39.416 38.000 -0.426 0.000 1.368 21 I HN 0.744 nan 8.210 nan 0.000 0.466 22 L N 6.156 127.333 121.223 -0.076 0.000 2.449 22 L HA 0.245 4.590 4.340 0.008 0.000 0.255 22 L C 0.488 177.337 176.870 -0.036 0.000 1.167 22 L CA 0.042 54.896 54.840 0.023 0.000 1.090 22 L CB 0.224 42.279 42.059 -0.006 0.000 1.385 22 L HN 0.655 nan 8.230 nan 0.000 0.411 23 S N 2.322 117.997 115.700 -0.041 0.000 2.576 23 S HA -0.016 4.459 4.470 0.008 0.000 0.272 23 S C 0.783 175.372 174.600 -0.017 0.000 1.352 23 S CA -0.094 58.087 58.200 -0.030 0.000 1.021 23 S CB 0.390 63.565 63.200 -0.043 0.000 0.887 23 S HN 0.789 nan 8.310 nan 0.000 0.542 24 N N 0.251 118.957 118.700 0.010 0.000 2.671 24 N HA -0.164 4.581 4.740 0.008 0.000 0.261 24 N C -0.909 174.588 175.510 -0.023 0.000 1.053 24 N CA 0.827 53.878 53.050 0.002 0.000 0.732 24 N CB -1.452 37.029 38.487 -0.010 0.000 0.887 24 N HN 0.528 nan 8.380 nan 0.000 0.546 25 V N -1.671 118.225 119.914 -0.030 0.000 3.049 25 V HA 0.561 4.686 4.120 0.008 0.000 0.309 25 V C 0.312 176.367 176.094 -0.066 0.000 1.148 25 V CA -1.360 60.884 62.300 -0.094 0.000 0.990 25 V CB 1.890 33.578 31.823 -0.225 0.000 1.039 25 V HN 0.185 nan 8.190 nan 0.000 0.430 26 D N 0.706 121.069 120.400 -0.062 0.000 2.423 26 D HA 0.111 4.755 4.640 0.008 0.000 0.238 26 D C 0.739 177.001 176.300 -0.063 0.000 1.142 26 D CA 0.203 54.189 54.000 -0.023 0.000 0.884 26 D CB 1.493 42.284 40.800 -0.016 0.000 1.199 26 D HN 0.690 nan 8.370 nan 0.000 0.438 27 L N 4.636 125.899 121.223 0.067 0.000 1.955 27 L HA -0.154 4.191 4.340 0.008 0.000 0.213 27 L C 2.264 179.168 176.870 0.057 0.000 1.072 27 L CA 2.507 57.437 54.840 0.150 0.000 0.755 27 L CB -0.789 41.371 42.059 0.169 0.000 0.888 27 L HN 0.605 nan 8.230 nan 0.000 0.432 28 A N -0.720 122.134 122.820 0.057 0.000 2.023 28 A HA -0.380 3.945 4.320 0.008 0.000 0.223 28 A C 2.335 179.930 177.584 0.018 0.000 1.180 28 A CA 2.752 54.816 52.037 0.046 0.000 0.659 28 A CB -0.872 18.148 19.000 0.035 0.000 0.817 28 A HN 0.694 nan 8.150 nan 0.000 0.466 29 M N -0.796 118.786 119.600 -0.030 0.000 2.073 29 M HA 0.005 4.490 4.480 0.008 0.000 0.259 29 M C 2.367 178.623 176.300 -0.073 0.000 1.079 29 M CA 1.773 57.038 55.300 -0.058 0.000 1.131 29 M CB -0.303 32.240 32.600 -0.094 0.000 1.316 29 M HN 0.389 nan 8.290 nan 0.000 0.415 30 A N 0.406 123.103 122.820 -0.204 0.000 1.997 30 A HA -0.283 4.042 4.320 0.008 0.000 0.221 30 A C 1.731 179.364 177.584 0.080 0.000 1.172 30 A CA 2.515 54.397 52.037 -0.259 0.000 0.645 30 A CB -1.456 17.017 19.000 -0.878 0.000 0.813 30 A HN 0.780 nan 8.150 nan 0.000 0.454 31 N N -0.416 118.401 118.700 0.194 0.000 2.083 31 N HA -0.106 4.639 4.740 0.008 0.000 0.190 31 N C 1.777 177.371 175.510 0.140 0.000 1.047 31 N CA 1.874 55.078 53.050 0.258 0.000 0.845 31 N CB -0.375 38.221 38.487 0.182 0.000 1.025 31 N HN 0.240 nan 8.380 nan 0.000 0.428 32 S N -0.180 115.569 115.700 0.081 0.000 2.440 32 S HA -0.119 4.356 4.470 0.008 0.000 0.240 32 S C 1.637 176.270 174.600 0.056 0.000 1.014 32 S CA 0.688 58.921 58.200 0.055 0.000 0.980 32 S CB -0.424 62.795 63.200 0.033 0.000 0.775 32 S HN 0.358 nan 8.310 nan 0.000 0.499 33 L N 2.120 123.380 121.223 0.061 0.000 2.072 33 L HA -0.007 4.337 4.340 0.008 0.000 0.205 33 L C 2.374 179.301 176.870 0.095 0.000 1.079 33 L CA 1.583 56.459 54.840 0.060 0.000 0.752 33 L CB -0.387 41.694 42.059 0.036 0.000 0.906 33 L HN 0.271 nan 8.230 nan 0.000 0.436 34 R N -0.757 119.830 120.500 0.144 0.000 2.119 34 R HA -0.069 4.275 4.340 0.008 0.000 0.222 34 R C 2.119 178.489 176.300 0.115 0.000 1.088 34 R CA 0.908 57.106 56.100 0.163 0.000 0.984 34 R CB -0.307 30.148 30.300 0.259 0.000 0.884 34 R HN 0.309 nan 8.270 nan 0.000 0.447 35 R N 0.881 121.436 120.500 0.093 0.000 2.055 35 R HA -0.048 4.297 4.340 0.008 0.000 0.228 35 R C 2.500 178.837 176.300 0.062 0.000 1.143 35 R CA 1.331 57.471 56.100 0.066 0.000 0.945 35 R CB -0.985 29.345 30.300 0.051 0.000 0.841 35 R HN 0.110 nan 8.270 nan 0.000 0.429 36 V N 1.629 121.577 119.914 0.056 0.000 2.370 36 V HA -0.336 3.788 4.120 0.008 0.000 0.252 36 V C 2.144 178.272 176.094 0.057 0.000 1.068 36 V CA 1.960 64.289 62.300 0.049 0.000 1.061 36 V CB -0.305 31.541 31.823 0.038 0.000 0.656 36 V HN 0.360 nan 8.190 nan 0.000 0.455 37 M N -0.887 118.753 119.600 0.067 0.000 2.126 37 M HA -0.170 4.314 4.480 0.008 0.000 0.259 37 M C 2.103 178.449 176.300 0.077 0.000 1.073 37 M CA 2.773 58.118 55.300 0.075 0.000 1.103 37 M CB -0.378 32.278 32.600 0.093 0.000 1.284 37 M HN 0.335 nan 8.290 nan 0.000 0.420 38 I N -0.001 120.618 120.570 0.081 0.000 2.113 38 I HA -0.282 3.893 4.170 0.008 0.000 0.242 38 I C 1.292 177.458 176.117 0.082 0.000 1.057 38 I CA 2.012 63.360 61.300 0.080 0.000 1.314 38 I CB -1.108 36.936 38.000 0.072 0.000 1.022 38 I HN 0.507 nan 8.210 nan 0.000 0.408 39 A N -0.790 122.076 122.820 0.077 0.000 2.958 39 A HA 0.403 4.728 4.320 0.008 0.000 0.214 39 A C 0.770 178.398 177.584 0.074 0.000 0.902 39 A CA -0.383 51.706 52.037 0.086 0.000 1.136 39 A CB 0.087 19.140 19.000 0.088 0.000 1.250 39 A HN 0.319 nan 8.150 nan 0.000 0.497 40 E N -0.078 120.160 120.200 0.062 0.000 2.665 40 E HA 0.202 4.556 4.350 0.008 0.000 0.225 40 E C 0.240 176.866 176.600 0.042 0.000 0.922 40 E CA -0.106 56.322 56.400 0.047 0.000 1.242 40 E CB 0.637 30.359 29.700 0.037 0.000 1.197 40 E HN 0.831 nan 8.360 nan 0.000 0.581 41 I N 0.159 120.757 120.570 0.047 0.000 2.519 41 I HA 0.425 4.600 4.170 0.008 0.000 0.287 41 I C -2.495 173.639 176.117 0.027 0.000 1.047 41 I CA -2.249 59.074 61.300 0.038 0.000 1.381 41 I CB 0.296 38.319 38.000 0.038 0.000 1.417 41 I HN -0.269 nan 8.210 nan 0.000 0.540 42 P HA 0.535 nan 4.420 nan 0.000 0.282 42 P C -0.713 176.551 177.300 -0.060 0.000 1.259 42 P CA -0.271 62.787 63.100 -0.069 0.000 0.826 42 P CB 1.665 33.299 31.700 -0.111 0.000 1.064 43 T N 0.204 114.705 114.554 -0.088 0.000 2.762 43 T HA 0.495 4.849 4.350 0.008 0.000 0.301 43 T C -1.513 173.228 174.700 0.069 0.000 1.299 43 T CA -0.366 61.753 62.100 0.031 0.000 1.005 43 T CB 0.774 69.733 68.868 0.152 0.000 1.377 43 T HN 0.220 nan 8.240 nan 0.000 0.504 44 L N 1.553 122.859 121.223 0.140 0.000 2.334 44 L HA 0.920 5.265 4.340 0.008 0.000 0.276 44 L C -0.929 176.078 176.870 0.229 0.000 1.014 44 L CA -0.104 54.847 54.840 0.185 0.000 0.815 44 L CB 1.151 43.237 42.059 0.046 0.000 1.268 44 L HN 0.878 nan 8.230 nan 0.000 0.428 45 A N 4.691 127.667 122.820 0.261 0.000 2.577 45 A HA 0.537 4.862 4.320 0.008 0.000 0.297 45 A C -1.018 176.511 177.584 -0.092 0.000 1.060 45 A CA -0.746 51.264 52.037 -0.044 0.000 0.697 45 A CB 0.710 19.506 19.000 -0.342 0.000 1.281 45 A HN 0.544 nan 8.150 nan 0.000 0.402 46 I N 1.415 121.900 120.570 -0.142 0.000 2.996 46 I HA -0.027 4.148 4.170 0.008 0.000 0.311 46 I C 0.496 176.502 176.117 -0.186 0.000 1.219 46 I CA 1.285 62.505 61.300 -0.133 0.000 1.452 46 I CB 0.005 37.919 38.000 -0.143 0.000 1.319 46 I HN 0.857 nan 8.210 nan 0.000 0.564 47 D N 2.835 123.182 120.400 -0.087 0.000 2.602 47 D HA 0.118 4.763 4.640 0.008 0.000 0.265 47 D C -0.414 175.877 176.300 -0.017 0.000 1.454 47 D CA 0.044 54.004 54.000 -0.067 0.000 0.795 47 D CB 0.539 41.412 40.800 0.122 0.000 1.140 47 D HN 0.515 nan 8.370 nan 0.000 0.486 48 S N -0.019 115.660 115.700 -0.035 0.000 2.590 48 S HA 0.460 4.935 4.470 0.008 0.000 0.286 48 S C -1.770 172.811 174.600 -0.030 0.000 1.147 48 S CA -0.566 57.626 58.200 -0.013 0.000 0.963 48 S CB 0.592 63.802 63.200 0.017 0.000 1.124 48 S HN -0.091 nan 8.310 nan 0.000 0.458 49 V N 4.336 124.237 119.914 -0.021 0.000 2.540 49 V HA 0.610 4.734 4.120 0.008 0.000 0.302 49 V C -0.493 175.599 176.094 -0.003 0.000 1.035 49 V CA -0.711 61.576 62.300 -0.023 0.000 0.873 49 V CB 1.804 33.608 31.823 -0.031 0.000 0.992 49 V HN 0.884 nan 8.190 nan 0.000 0.428 50 E N 2.758 122.957 120.200 -0.002 0.000 2.158 50 E HA 0.577 4.932 4.350 0.008 0.000 0.271 50 E C -1.181 175.424 176.600 0.009 0.000 0.911 50 E CA -0.506 55.900 56.400 0.010 0.000 0.767 50 E CB 2.374 32.084 29.700 0.017 0.000 1.120 50 E HN 0.449 nan 8.360 nan 0.000 0.405 51 V N 3.649 123.571 119.914 0.014 0.000 2.347 51 V HA 0.079 4.204 4.120 0.008 0.000 0.280 51 V C 1.000 177.105 176.094 0.019 0.000 1.021 51 V CA -0.140 62.169 62.300 0.015 0.000 0.847 51 V CB 1.263 33.096 31.823 0.018 0.000 0.990 51 V HN 0.821 nan 8.190 nan 0.000 0.444 52 E N 3.691 123.902 120.200 0.019 0.000 2.024 52 E HA 0.005 4.359 4.350 0.008 0.000 0.190 52 E C 0.443 177.058 176.600 0.025 0.000 0.974 52 E CA 1.252 57.664 56.400 0.021 0.000 0.810 52 E CB 0.460 30.173 29.700 0.021 0.000 0.775 52 E HN 0.793 nan 8.360 nan 0.000 0.453 53 T N -0.611 113.960 114.554 0.029 0.000 2.956 53 T HA 0.431 4.786 4.350 0.008 0.000 0.312 53 T C -1.097 173.624 174.700 0.035 0.000 1.151 53 T CA -1.079 61.041 62.100 0.034 0.000 1.024 53 T CB 1.537 70.431 68.868 0.044 0.000 1.140 53 T HN 0.103 nan 8.240 nan 0.000 0.473 54 N N 1.307 120.025 118.700 0.031 0.000 2.621 54 N HA 0.320 5.065 4.740 0.008 0.000 0.271 54 N C -0.288 175.236 175.510 0.024 0.000 1.181 54 N CA -0.489 52.578 53.050 0.027 0.000 0.805 54 N CB 1.414 39.916 38.487 0.027 0.000 1.351 54 N HN 0.859 nan 8.380 nan 0.000 0.539 55 T N -0.452 114.114 114.554 0.019 0.000 3.313 55 T HA 0.247 4.602 4.350 0.008 0.000 0.263 55 T C 0.635 175.332 174.700 -0.005 0.000 0.983 55 T CA -0.291 61.815 62.100 0.010 0.000 0.963 55 T CB -0.549 68.327 68.868 0.012 0.000 1.141 55 T HN 0.450 nan 8.240 nan 0.000 0.526 56 T N -1.200 113.355 114.554 0.001 0.000 2.880 56 T HA 0.480 4.835 4.350 0.008 0.000 0.279 56 T C 1.667 176.372 174.700 0.008 0.000 0.990 56 T CA -0.091 62.007 62.100 -0.005 0.000 0.938 56 T CB 1.072 69.940 68.868 0.001 0.000 1.206 56 T HN 0.231 nan 8.240 nan 0.000 0.573 57 V N -0.772 119.148 119.914 0.011 0.000 2.788 57 V HA 0.262 4.387 4.120 0.008 0.000 0.251 57 V C 1.182 177.299 176.094 0.039 0.000 1.068 57 V CA 0.382 62.690 62.300 0.014 0.000 1.090 57 V CB -1.472 30.354 31.823 0.005 0.000 0.710 57 V HN 0.672 nan 8.190 nan 0.000 0.467 58 L N 1.225 122.501 121.223 0.089 0.000 2.453 58 L HA 0.692 5.036 4.340 0.008 0.000 0.261 58 L C 0.555 177.509 176.870 0.140 0.000 1.179 58 L CA 0.067 55.019 54.840 0.186 0.000 0.813 58 L CB 0.221 42.475 42.059 0.325 0.000 1.110 58 L HN 0.198 nan 8.230 nan 0.000 0.466 59 A N 0.544 123.463 122.820 0.164 0.000 2.293 59 A HA 0.266 4.591 4.320 0.008 0.000 0.302 59 A C 0.708 178.377 177.584 0.141 0.000 1.119 59 A CA -0.600 51.504 52.037 0.112 0.000 0.823 59 A CB 0.450 19.487 19.000 0.061 0.000 1.097 59 A HN 0.893 nan 8.150 nan 0.000 0.491 60 D N 1.168 121.620 120.400 0.086 0.000 2.230 60 D HA -0.256 4.389 4.640 0.008 0.000 0.189 60 D C 1.619 177.969 176.300 0.084 0.000 1.006 60 D CA 2.108 56.150 54.000 0.069 0.000 0.853 60 D CB -0.201 40.627 40.800 0.047 0.000 0.959 60 D HN 0.847 nan 8.370 nan 0.000 0.449 61 E N 0.556 120.816 120.200 0.100 0.000 2.338 61 E HA -0.163 4.192 4.350 0.008 0.000 0.197 61 E C 2.092 178.805 176.600 0.188 0.000 1.007 61 E CA 0.356 56.823 56.400 0.112 0.000 0.849 61 E CB -0.620 29.134 29.700 0.091 0.000 0.774 61 E HN 0.291 nan 8.360 nan 0.000 0.506 62 F N 2.132 122.102 119.950 0.035 0.000 2.163 62 F HA 0.034 4.565 4.527 0.007 0.000 0.297 62 F C 2.069 177.921 175.800 0.087 0.000 1.094 62 F CA 0.802 58.837 58.000 0.058 0.000 1.290 62 F CB -0.201 38.815 39.000 0.027 0.000 1.017 62 F HN -0.099 nan 8.300 nan 0.000 0.483 63 I N -0.062 120.470 120.570 -0.063 0.000 2.286 63 I HA -0.178 3.996 4.170 0.008 0.000 0.245 63 I C 2.684 178.721 176.117 -0.133 0.000 1.104 63 I CA 0.969 62.159 61.300 -0.184 0.000 1.397 63 I CB -1.197 36.751 38.000 -0.087 0.000 1.072 63 I HN 0.127 nan 8.210 nan 0.000 0.417 64 A N 1.180 123.978 122.820 -0.038 0.000 1.859 64 A HA -0.368 3.957 4.320 0.008 0.000 0.217 64 A C 2.273 179.827 177.584 -0.050 0.000 1.198 64 A CA 2.629 54.647 52.037 -0.032 0.000 0.629 64 A CB -1.346 17.662 19.000 0.013 0.000 0.830 64 A HN 0.630 nan 8.150 nan 0.000 0.446 65 H N -0.371 118.647 119.070 -0.086 0.000 2.289 65 H HA -0.181 4.379 4.556 0.007 0.000 0.294 65 H C 2.165 177.400 175.328 -0.156 0.000 1.095 65 H CA 2.384 58.378 56.048 -0.090 0.000 1.256 65 H CB -0.234 29.519 29.762 -0.015 0.000 1.359 65 H HN 0.447 nan 8.280 nan 0.000 0.487 66 R N -0.228 120.014 120.500 -0.429 0.000 2.117 66 R HA -0.134 4.211 4.340 0.008 0.000 0.243 66 R C 2.581 178.662 176.300 -0.365 0.000 1.143 66 R CA 1.717 57.519 56.100 -0.497 0.000 0.968 66 R CB -0.311 29.721 30.300 -0.447 0.000 0.863 66 R HN 0.411 nan 8.270 nan 0.000 0.444 67 L N -0.891 120.169 121.223 -0.271 0.000 2.156 67 L HA -0.039 4.306 4.340 0.008 0.000 0.208 67 L C 2.580 179.306 176.870 -0.239 0.000 1.095 67 L CA 1.088 55.802 54.840 -0.210 0.000 0.770 67 L CB -0.795 41.171 42.059 -0.156 0.000 0.914 67 L HN 0.327 nan 8.230 nan 0.000 0.439 68 G N 0.639 109.260 108.800 -0.297 0.000 2.514 68 G HA2 -0.254 3.711 3.960 0.008 0.000 0.217 68 G HA3 -0.254 3.711 3.960 0.008 0.000 0.217 68 G C 1.525 176.216 174.900 -0.347 0.000 1.198 68 G CA 0.528 45.405 45.100 -0.371 0.000 0.780 68 G HN 0.150 nan 8.290 nan 0.000 0.565 69 L N 0.791 121.819 121.223 -0.326 0.000 2.189 69 L HA 0.006 4.351 4.340 0.008 0.000 0.214 69 L C 1.478 178.245 176.870 -0.170 0.000 1.097 69 L CA 0.722 55.419 54.840 -0.238 0.000 0.764 69 L CB -0.889 41.024 42.059 -0.244 0.000 0.900 69 L HN 0.228 nan 8.230 nan 0.000 0.436 70 I N 2.176 122.646 120.570 -0.167 0.000 2.742 70 I HA -0.050 4.125 4.170 0.008 0.000 0.287 70 I C -1.765 174.303 176.117 -0.081 0.000 1.186 70 I CA -1.215 60.020 61.300 -0.108 0.000 1.417 70 I CB 0.021 37.961 38.000 -0.099 0.000 1.377 70 I HN -0.059 nan 8.210 nan 0.000 0.556 71 P HA 0.195 nan 4.420 nan 0.000 0.274 71 P C -0.623 176.671 177.300 -0.010 0.000 1.291 71 P CA 0.027 63.115 63.100 -0.020 0.000 0.815 71 P CB 0.219 31.918 31.700 -0.002 0.000 0.897 72 L N 2.538 123.755 121.223 -0.011 0.000 2.350 72 L HA 0.315 4.660 4.340 0.008 0.000 0.275 72 L C 1.031 177.910 176.870 0.014 0.000 1.099 72 L CA -1.000 53.837 54.840 -0.004 0.000 0.808 72 L CB 0.739 42.787 42.059 -0.018 0.000 1.149 72 L HN 0.284 nan 8.230 nan 0.000 0.442 73 Q N 1.504 121.318 119.800 0.023 0.000 2.315 73 Q HA -0.007 4.338 4.340 0.008 0.000 0.289 73 Q C -0.380 175.631 176.000 0.018 0.000 1.044 73 Q CA 0.717 56.543 55.803 0.038 0.000 0.920 73 Q CB 0.785 29.575 28.738 0.087 0.000 1.214 73 Q HN 0.575 nan 8.270 nan 0.000 0.392 74 S N 3.991 119.706 115.700 0.024 0.000 2.665 74 S HA 0.172 4.646 4.470 0.008 0.000 0.235 74 S C -0.023 174.582 174.600 0.008 0.000 1.084 74 S CA -0.460 57.747 58.200 0.011 0.000 1.151 74 S CB 0.059 63.273 63.200 0.023 0.000 1.151 74 S HN 0.793 nan 8.310 nan 0.000 0.461 75 M N 1.919 121.527 119.600 0.013 0.000 2.100 75 M HA 0.166 4.651 4.480 0.008 0.000 0.254 75 M C 0.349 176.649 176.300 0.001 0.000 1.106 75 M CA 1.941 57.249 55.300 0.013 0.000 1.127 75 M CB -0.227 32.388 32.600 0.025 0.000 1.263 75 M HN 0.017 nan 8.290 nan 0.000 0.427 76 D N 0.919 121.320 120.400 0.002 0.000 2.355 76 D HA 0.009 4.653 4.640 0.008 0.000 0.253 76 D C 1.527 177.813 176.300 -0.023 0.000 1.187 76 D CA 0.181 54.177 54.000 -0.006 0.000 0.900 76 D CB -0.610 40.191 40.800 0.001 0.000 0.915 76 D HN 0.303 nan 8.370 nan 0.000 0.516 77 I N 0.723 121.273 120.570 -0.032 0.000 2.530 77 I HA -0.239 3.936 4.170 0.008 0.000 0.257 77 I C 1.199 177.271 176.117 -0.076 0.000 1.179 77 I CA 1.301 62.565 61.300 -0.061 0.000 1.440 77 I CB -0.046 37.916 38.000 -0.064 0.000 1.087 77 I HN 0.101 nan 8.210 nan 0.000 0.440 78 E N 0.173 120.344 120.200 -0.048 0.000 2.472 78 E HA -0.189 4.166 4.350 0.008 0.000 0.200 78 E C 1.221 177.803 176.600 -0.030 0.000 1.046 78 E CA 0.397 56.774 56.400 -0.038 0.000 0.871 78 E CB -0.018 29.672 29.700 -0.018 0.000 0.806 78 E HN 0.685 nan 8.360 nan 0.000 0.533 79 Q N 0.431 120.212 119.800 -0.032 0.000 2.165 79 Q HA 0.215 4.560 4.340 0.008 0.000 0.245 79 Q C -0.305 175.677 176.000 -0.030 0.000 0.841 79 Q CA -0.231 55.559 55.803 -0.021 0.000 1.078 79 Q CB 0.267 28.999 28.738 -0.009 0.000 1.169 79 Q HN 0.071 nan 8.270 nan 0.000 0.475 80 L N 1.637 122.823 121.223 -0.061 0.000 2.298 80 L HA 0.410 4.755 4.340 0.008 0.000 0.284 80 L C -0.384 176.427 176.870 -0.099 0.000 1.013 80 L CA -0.357 54.438 54.840 -0.074 0.000 0.824 80 L CB 1.804 43.803 42.059 -0.100 0.000 1.221 80 L HN 0.142 nan 8.230 nan 0.000 0.418 81 E N 2.789 122.962 120.200 -0.045 0.000 2.415 81 E HA -0.014 4.340 4.350 0.008 0.000 0.262 81 E C -1.049 175.527 176.600 -0.040 0.000 1.038 81 E CA 0.064 56.459 56.400 -0.009 0.000 0.921 81 E CB 0.475 30.186 29.700 0.019 0.000 0.950 81 E HN 0.470 nan 8.360 nan 0.000 0.438 82 Y N 2.206 122.462 120.300 -0.073 0.000 2.544 82 Y HA -0.079 4.475 4.550 0.007 0.000 0.330 82 Y C 1.642 177.497 175.900 -0.076 0.000 1.136 82 Y CA 0.397 58.443 58.100 -0.091 0.000 1.417 82 Y CB 0.884 39.277 38.460 -0.110 0.000 1.229 82 Y HN 0.574 nan 8.280 nan 0.000 0.532 83 S N 2.488 118.226 115.700 0.063 0.000 2.423 83 S HA -0.258 4.217 4.470 0.008 0.000 0.238 83 S C 1.867 176.488 174.600 0.035 0.000 1.028 83 S CA 1.695 59.924 58.200 0.047 0.000 1.000 83 S CB -0.264 62.971 63.200 0.058 0.000 0.797 83 S HN 0.724 nan 8.310 nan 0.000 0.487 84 R N 0.393 120.920 120.500 0.045 0.000 2.323 84 R HA 0.097 4.441 4.340 0.008 0.000 0.198 84 R C 0.109 176.367 176.300 -0.070 0.000 0.988 84 R CA 0.964 57.059 56.100 -0.008 0.000 1.041 84 R CB -0.068 30.224 30.300 -0.014 0.000 0.926 84 R HN 0.264 nan 8.270 nan 0.000 0.476 85 D N 0.240 120.594 120.400 -0.077 0.000 2.753 85 D HA 0.007 4.652 4.640 0.008 0.000 0.291 85 D C 0.091 176.207 176.300 -0.305 0.000 1.075 85 D CA -0.123 53.761 54.000 -0.193 0.000 0.946 85 D CB -0.543 40.185 40.800 -0.120 0.000 1.376 85 D HN 0.094 nan 8.370 nan 0.000 0.482 86 C N 2.613 121.831 119.300 -0.137 0.000 2.271 86 C HA -0.113 4.351 4.460 0.008 0.000 0.397 86 C C 1.874 176.819 174.990 -0.075 0.000 1.533 86 C CA -0.100 58.879 59.018 -0.065 0.000 1.433 86 C CB -1.980 25.766 27.740 0.010 0.000 2.511 86 C HN 0.164 nan 8.230 nan 0.000 0.610 87 F N 4.033 123.992 119.950 0.015 0.000 2.307 87 F HA -0.077 4.453 4.527 0.005 0.000 0.301 87 F C 2.237 178.039 175.800 0.003 0.000 1.076 87 F CA 0.906 58.911 58.000 0.008 0.000 1.383 87 F CB -0.789 38.214 39.000 0.006 0.000 1.055 87 F HN 0.817 nan 8.300 nan 0.000 0.526 88 C N 1.731 121.132 119.300 0.167 0.000 2.523 88 C HA -0.007 4.458 4.460 0.008 0.000 0.406 88 C C 0.739 175.755 174.990 0.043 0.000 1.449 88 C CA -1.430 57.638 59.018 0.084 0.000 1.588 88 C CB -0.863 26.910 27.740 0.054 0.000 2.514 88 C HN 0.492 nan 8.230 nan 0.000 0.606 89 E N 3.735 123.949 120.200 0.023 0.000 2.415 89 E HA 0.071 4.426 4.350 0.008 0.000 0.260 89 E C 0.739 177.313 176.600 -0.043 0.000 1.016 89 E CA 0.653 57.053 56.400 -0.001 0.000 0.924 89 E CB 0.284 29.980 29.700 -0.005 0.000 0.961 89 E HN 0.964 nan 8.360 nan 0.000 0.459 90 D N 1.580 121.965 120.400 -0.024 0.000 4.084 90 D HA -0.254 4.391 4.640 0.008 0.000 0.147 90 D C -0.475 175.826 176.300 0.003 0.000 0.905 90 D CA 1.656 55.638 54.000 -0.030 0.000 1.071 90 D CB -1.049 39.691 40.800 -0.100 0.000 0.563 90 D HN 0.849 nan 8.370 nan 0.000 0.588 91 H N 0.789 119.873 119.070 0.024 0.000 2.496 91 H HA 0.620 5.181 4.556 0.009 0.000 0.342 91 H C 0.525 175.865 175.328 0.020 0.000 1.170 91 H CA -0.102 55.959 56.048 0.021 0.000 1.274 91 H CB 1.573 31.346 29.762 0.019 0.000 1.538 91 H HN 0.781 nan 8.280 nan 0.000 0.542 92 C N 1.277 120.713 119.300 0.226 0.000 3.292 92 C HA 0.252 4.717 4.460 0.008 0.000 0.369 92 C C 0.355 175.426 174.990 0.135 0.000 1.664 92 C CA -0.538 58.585 59.018 0.174 0.000 1.204 92 C CB 1.086 28.873 27.740 0.078 0.000 1.978 92 C HN 0.860 nan 8.230 nan 0.000 0.435 93 D N -0.192 120.261 120.400 0.087 0.000 2.347 93 D HA 0.070 4.715 4.640 0.008 0.000 0.213 93 D C 1.517 177.834 176.300 0.028 0.000 0.985 93 D CA 0.896 54.926 54.000 0.050 0.000 0.879 93 D CB 0.039 40.865 40.800 0.042 0.000 0.919 93 D HN 0.662 nan 8.370 nan 0.000 0.526 94 K N -0.035 120.385 120.400 0.034 0.000 2.353 94 K HA 0.073 4.398 4.320 0.008 0.000 0.195 94 K C 0.516 177.122 176.600 0.011 0.000 1.031 94 K CA 0.359 56.659 56.287 0.022 0.000 1.079 94 K CB 0.371 32.892 32.500 0.034 0.000 0.857 94 K HN 0.265 nan 8.250 nan 0.000 0.535 95 C N -0.664 118.647 119.300 0.019 0.000 3.486 95 C HA 0.486 4.951 4.460 0.008 0.000 0.264 95 C C -0.443 174.551 174.990 0.007 0.000 1.756 95 C CA -0.349 58.672 59.018 0.004 0.000 1.764 95 C CB -0.944 26.810 27.740 0.022 0.000 3.238 95 C HN 0.170 nan 8.230 nan 0.000 0.524 96 S N -0.776 114.928 115.700 0.006 0.000 2.578 96 S HA 0.565 5.040 4.470 0.008 0.000 0.285 96 S C -1.484 173.096 174.600 -0.033 0.000 1.126 96 S CA -0.377 57.817 58.200 -0.011 0.000 0.878 96 S CB 0.763 63.964 63.200 0.002 0.000 1.091 96 S HN 0.513 nan 8.310 nan 0.000 0.450 97 V N 2.719 122.598 119.914 -0.057 0.000 2.328 97 V HA 0.446 4.571 4.120 0.008 0.000 0.278 97 V C -0.105 175.934 176.094 -0.091 0.000 1.021 97 V CA -0.548 61.708 62.300 -0.072 0.000 0.838 97 V CB 1.292 33.060 31.823 -0.091 0.000 0.999 97 V HN 0.828 nan 8.190 nan 0.000 0.447 98 V N 7.235 127.091 119.914 -0.097 0.000 2.498 98 V HA 0.422 4.547 4.120 0.008 0.000 0.279 98 V C 0.130 176.175 176.094 -0.081 0.000 1.048 98 V CA -0.204 62.022 62.300 -0.123 0.000 0.967 98 V CB 1.338 33.075 31.823 -0.142 0.000 0.988 98 V HN 0.592 nan 8.190 nan 0.000 0.473 99 L N 3.502 124.679 121.223 -0.078 0.000 2.323 99 L HA 0.699 5.044 4.340 0.008 0.000 0.265 99 L C -0.118 176.727 176.870 -0.041 0.000 1.012 99 L CA -0.387 54.422 54.840 -0.052 0.000 0.820 99 L CB 2.379 44.407 42.059 -0.051 0.000 1.334 99 L HN 0.596 nan 8.230 nan 0.000 0.427 100 T N 1.784 116.324 114.554 -0.024 0.000 2.893 100 T HA 0.636 4.991 4.350 0.008 0.000 0.293 100 T C -1.572 173.124 174.700 -0.006 0.000 1.027 100 T CA -0.364 61.727 62.100 -0.014 0.000 0.988 100 T CB 1.470 70.334 68.868 -0.006 0.000 1.043 100 T HN 0.295 nan 8.240 nan 0.000 0.461 101 L N 4.599 125.820 121.223 -0.003 0.000 2.349 101 L HA 0.605 4.950 4.340 0.008 0.000 0.278 101 L C -1.104 175.775 176.870 0.016 0.000 0.996 101 L CA -0.082 54.760 54.840 0.004 0.000 0.825 101 L CB 1.618 43.674 42.059 -0.006 0.000 1.243 101 L HN 0.696 nan 8.230 nan 0.000 0.412 102 Q N 4.440 124.256 119.800 0.027 0.000 2.309 102 Q HA 0.881 5.226 4.340 0.008 0.000 0.270 102 Q C -1.158 174.879 176.000 0.061 0.000 1.023 102 Q CA -0.554 55.273 55.803 0.041 0.000 0.758 102 Q CB 2.268 31.026 28.738 0.035 0.000 1.247 102 Q HN 0.767 nan 8.270 nan 0.000 0.455 103 A N 2.502 125.371 122.820 0.081 0.000 2.488 103 A HA 0.815 5.140 4.320 0.008 0.000 0.298 103 A C -2.012 175.670 177.584 0.164 0.000 1.044 103 A CA -0.523 51.576 52.037 0.104 0.000 0.693 103 A CB 1.161 20.195 19.000 0.055 0.000 1.272 103 A HN 0.640 nan 8.150 nan 0.000 0.402 104 F N 1.326 121.279 119.950 0.005 0.000 2.588 104 F HA 0.670 5.201 4.527 0.007 0.000 0.314 104 F C 0.678 176.481 175.800 0.005 0.000 1.069 104 F CA -0.218 57.784 58.000 0.004 0.000 0.931 104 F CB 1.958 40.961 39.000 0.005 0.000 1.260 104 F HN 0.769 nan 8.300 nan 0.000 0.465 105 G N 3.556 111.797 108.800 -0.932 0.000 2.690 105 G HA2 0.142 4.107 3.960 0.008 0.000 0.294 105 G HA3 0.142 4.107 3.960 0.008 0.000 0.294 105 G C 0.442 175.082 174.900 -0.433 0.000 0.793 105 G CA -0.033 44.699 45.100 -0.614 0.000 1.818 105 G HN 0.796 nan 8.290 nan 0.000 0.515 106 E N 2.070 122.266 120.200 -0.007 0.000 2.001 106 E HA -0.108 4.247 4.350 0.008 0.000 0.195 106 E C 2.151 178.814 176.600 0.105 0.000 1.002 106 E CA 1.437 57.956 56.400 0.198 0.000 0.819 106 E CB -0.074 29.723 29.700 0.161 0.000 0.769 106 E HN 0.533 nan 8.360 nan 0.000 0.454 107 S N -0.902 114.823 115.700 0.041 0.000 2.690 107 S HA 0.212 4.687 4.470 0.008 0.000 0.285 107 S C 0.895 175.492 174.600 -0.005 0.000 1.135 107 S CA -0.535 57.681 58.200 0.028 0.000 1.020 107 S CB 0.830 64.045 63.200 0.026 0.000 1.159 107 S HN 0.136 nan 8.310 nan 0.000 0.534 108 E N 0.796 120.997 120.200 0.000 0.000 2.318 108 E HA 0.087 4.442 4.350 0.008 0.000 0.193 108 E C 1.217 177.808 176.600 -0.015 0.000 0.998 108 E CA 0.548 56.942 56.400 -0.010 0.000 0.859 108 E CB -0.453 29.247 29.700 -0.001 0.000 0.812 108 E HN 0.659 nan 8.360 nan 0.000 0.492 109 S N 0.604 116.300 115.700 -0.007 0.000 2.634 109 S HA 0.148 4.623 4.470 0.008 0.000 0.261 109 S C 0.422 175.013 174.600 -0.015 0.000 1.271 109 S CA -0.527 57.669 58.200 -0.006 0.000 0.985 109 S CB 0.908 64.110 63.200 0.004 0.000 0.968 109 S HN -0.090 nan 8.310 nan 0.000 0.568 110 T N 2.560 117.106 114.554 -0.013 0.000 2.834 110 T HA 0.294 4.649 4.350 0.008 0.000 0.298 110 T C -0.194 174.496 174.700 -0.018 0.000 0.966 110 T CA -0.025 62.061 62.100 -0.024 0.000 1.141 110 T CB 0.254 69.109 68.868 -0.021 0.000 0.905 110 T HN 0.683 nan 8.240 nan 0.000 0.535 111 T N 5.131 119.662 114.554 -0.037 0.000 2.832 111 T HA 0.227 4.582 4.350 0.008 0.000 0.313 111 T C 0.518 175.187 174.700 -0.051 0.000 1.035 111 T CA -0.601 61.483 62.100 -0.027 0.000 0.950 111 T CB -0.128 68.715 68.868 -0.041 0.000 0.984 111 T HN 0.490 nan 8.240 nan 0.000 0.486 112 N N 1.865 120.538 118.700 -0.045 0.000 2.513 112 N HA 0.265 5.010 4.740 0.008 0.000 0.268 112 N C -0.519 174.882 175.510 -0.182 0.000 1.180 112 N CA -0.359 52.578 53.050 -0.189 0.000 0.948 112 N CB 0.994 39.306 38.487 -0.292 0.000 1.083 112 N HN 0.262 nan 8.380 nan 0.000 0.455 113 V N 4.091 123.848 119.914 -0.263 0.000 2.277 113 V HA 0.222 4.346 4.120 0.008 0.000 0.269 113 V C -0.481 175.476 176.094 -0.229 0.000 1.036 113 V CA -0.605 61.607 62.300 -0.146 0.000 0.821 113 V CB -0.801 30.967 31.823 -0.092 0.000 1.052 113 V HN 0.541 nan 8.190 nan 0.000 0.462 114 Y N 2.022 122.313 120.300 -0.014 0.000 2.344 114 Y HA 0.220 4.775 4.550 0.008 0.000 0.330 114 Y C 2.014 177.901 175.900 -0.021 0.000 1.330 114 Y CA 0.384 58.474 58.100 -0.018 0.000 1.479 114 Y CB 0.832 39.285 38.460 -0.012 0.000 1.428 114 Y HN 0.578 nan 8.280 nan 0.000 0.544 115 S N -0.490 115.307 115.700 0.162 0.000 2.446 115 S HA -0.113 4.362 4.470 0.008 0.000 0.225 115 S C 1.816 176.457 174.600 0.067 0.000 1.016 115 S CA 0.756 58.999 58.200 0.071 0.000 0.943 115 S CB -0.334 62.889 63.200 0.039 0.000 0.786 115 S HN 0.712 nan 8.310 nan 0.000 0.508 116 K N 1.400 121.848 120.400 0.080 0.000 2.242 116 K HA -0.233 4.091 4.320 0.008 0.000 0.206 116 K C 0.308 176.937 176.600 0.049 0.000 1.045 116 K CA 1.966 58.281 56.287 0.046 0.000 0.930 116 K CB -0.486 32.023 32.500 0.016 0.000 0.726 116 K HN 0.330 nan 8.250 nan 0.000 0.462 117 D N 0.488 120.929 120.400 0.068 0.000 2.352 117 D HA 0.046 4.691 4.640 0.008 0.000 0.232 117 D C -0.021 176.299 176.300 0.035 0.000 1.055 117 D CA 0.359 54.392 54.000 0.055 0.000 0.891 117 D CB 0.032 40.872 40.800 0.068 0.000 0.897 117 D HN 0.178 nan 8.370 nan 0.000 0.529 118 L N 0.397 121.637 121.223 0.028 0.000 2.371 118 L HA 0.273 4.618 4.340 0.008 0.000 0.272 118 L C -0.192 176.689 176.870 0.018 0.000 1.124 118 L CA -0.398 54.451 54.840 0.014 0.000 0.816 118 L CB 1.500 43.561 42.059 0.003 0.000 1.129 118 L HN -0.254 nan 8.230 nan 0.000 0.448 119 V N 4.838 124.758 119.914 0.009 0.000 2.409 119 V HA 0.316 4.441 4.120 0.008 0.000 0.290 119 V C 0.235 176.329 176.094 -0.000 0.000 1.017 119 V CA -0.681 61.626 62.300 0.012 0.000 0.841 119 V CB 1.658 33.489 31.823 0.012 0.000 1.003 119 V HN 0.433 nan 8.190 nan 0.000 0.426 120 I N 4.936 125.508 120.570 0.003 0.000 2.648 120 I HA 0.144 4.319 4.170 0.008 0.000 0.284 120 I C 0.868 176.981 176.117 -0.006 0.000 1.153 120 I CA 0.524 61.815 61.300 -0.014 0.000 1.426 120 I CB 0.748 38.740 38.000 -0.014 0.000 1.381 120 I HN 0.343 nan 8.210 nan 0.000 0.571 121 V N 3.380 123.284 119.914 -0.015 0.000 3.305 121 V HA -0.021 4.104 4.120 0.008 0.000 0.247 121 V C 1.023 177.116 176.094 -0.001 0.000 1.426 121 V CA 0.542 62.839 62.300 -0.005 0.000 1.162 121 V CB 0.772 32.592 31.823 -0.006 0.000 0.961 121 V HN 0.909 nan 8.190 nan 0.000 0.449 122 S N 1.174 116.868 115.700 -0.010 0.000 2.632 122 S HA 0.273 4.748 4.470 0.008 0.000 0.267 122 S C -0.037 174.562 174.600 -0.000 0.000 1.276 122 S CA -0.206 57.995 58.200 0.001 0.000 0.998 122 S CB 0.782 63.982 63.200 -0.000 0.000 0.953 122 S HN 0.369 nan 8.310 nan 0.000 0.547 123 N N 0.553 119.258 118.700 0.008 0.000 2.468 123 N HA 0.078 4.823 4.740 0.008 0.000 0.265 123 N C 0.369 175.879 175.510 -0.000 0.000 1.199 123 N CA -0.059 52.996 53.050 0.008 0.000 0.928 123 N CB -0.199 38.296 38.487 0.014 0.000 1.059 123 N HN 0.693 nan 8.380 nan 0.000 0.467 124 L N 3.781 125.003 121.223 -0.001 0.000 2.599 124 L HA 0.116 4.461 4.340 0.008 0.000 0.230 124 L C 1.000 177.871 176.870 0.002 0.000 1.141 124 L CA 0.019 54.852 54.840 -0.011 0.000 0.877 124 L CB -0.448 41.606 42.059 -0.007 0.000 1.009 124 L HN 0.695 nan 8.230 nan 0.000 0.447 125 M N 0.260 119.865 119.600 0.008 0.000 2.480 125 M HA -0.254 4.231 4.480 0.008 0.000 0.192 125 M C 0.976 177.284 176.300 0.014 0.000 0.489 125 M CA 1.057 56.364 55.300 0.011 0.000 0.472 125 M CB -2.405 30.200 32.600 0.009 0.000 1.682 125 M HN 0.528 nan 8.290 nan 0.000 0.796 126 G N 1.814 110.626 108.800 0.021 0.000 2.370 126 G HA2 -0.261 3.704 3.960 0.008 0.000 0.295 126 G HA3 -0.261 3.704 3.960 0.008 0.000 0.295 126 G C -0.066 174.851 174.900 0.029 0.000 1.045 126 G CA 0.575 45.693 45.100 0.029 0.000 1.199 126 G HN 0.867 nan 8.290 nan 0.000 0.513 127 R N -1.101 119.418 120.500 0.032 0.000 2.725 127 R HA 0.586 4.931 4.340 0.008 0.000 0.277 127 R C -0.681 175.650 176.300 0.052 0.000 0.987 127 R CA -1.305 54.812 56.100 0.029 0.000 0.901 127 R CB 1.008 31.313 30.300 0.008 0.000 1.207 127 R HN 0.040 nan 8.270 nan 0.000 0.463 128 N N 1.928 120.665 118.700 0.062 0.000 2.406 128 N HA 0.288 5.033 4.740 0.008 0.000 0.265 128 N C -1.028 174.511 175.510 0.048 0.000 1.203 128 N CA -0.056 53.056 53.050 0.103 0.000 0.945 128 N CB 0.086 38.623 38.487 0.083 0.000 1.165 128 N HN 0.647 nan 8.380 nan 0.000 0.485 129 I N 0.933 121.500 120.570 -0.006 0.000 2.639 129 I HA 0.393 4.568 4.170 0.008 0.000 0.293 129 I C 0.541 176.496 176.117 -0.270 0.000 1.762 129 I CA 0.477 61.725 61.300 -0.087 0.000 0.993 129 I CB 0.855 38.813 38.000 -0.071 0.000 1.518 129 I HN 0.486 nan 8.210 nan 0.000 0.517 130 G N 4.419 113.098 108.800 -0.201 0.000 2.199 130 G HA2 -0.208 3.757 3.960 0.008 0.000 0.254 130 G HA3 -0.208 3.757 3.960 0.008 0.000 0.254 130 G C 0.071 174.812 174.900 -0.266 0.000 0.982 130 G CA 0.397 45.358 45.100 -0.233 0.000 0.632 130 G HN 1.017 nan 8.290 nan 0.000 0.529 131 H N 1.928 120.993 119.070 -0.007 0.000 3.086 131 H HA 0.311 4.872 4.556 0.009 0.000 0.265 131 H C -2.194 173.129 175.328 -0.008 0.000 1.092 131 H CA -1.185 54.859 56.048 -0.007 0.000 1.487 131 H CB 0.377 30.136 29.762 -0.006 0.000 1.514 131 H HN 0.218 nan 8.280 nan 0.000 0.497 132 P HA -0.016 nan 4.420 nan 0.000 0.266 132 P C 0.362 177.692 177.300 0.049 0.000 1.193 132 P CA 0.316 63.438 63.100 0.037 0.000 0.770 132 P CB 0.653 32.367 31.700 0.022 0.000 0.836 133 I N 3.292 123.881 120.570 0.031 0.000 2.359 133 I HA 0.389 4.564 4.170 0.008 0.000 0.294 133 I C 0.272 176.400 176.117 0.018 0.000 0.987 133 I CA -0.684 60.633 61.300 0.029 0.000 1.225 133 I CB 0.860 38.876 38.000 0.027 0.000 1.366 133 I HN 0.055 nan 8.210 nan 0.000 0.466 134 I N 4.986 125.563 120.570 0.012 0.000 2.474 134 I HA 0.343 4.518 4.170 0.008 0.000 0.294 134 I C -0.037 176.080 176.117 0.000 0.000 1.005 134 I CA -0.373 60.929 61.300 0.003 0.000 1.113 134 I CB 1.806 39.799 38.000 -0.011 0.000 1.289 134 I HN 0.761 nan 8.210 nan 0.000 0.436 135 Q N 0.811 120.612 119.800 0.001 0.000 2.210 135 Q HA 0.079 4.424 4.340 0.008 0.000 0.252 135 Q C 0.004 176.001 176.000 -0.005 0.000 0.811 135 Q CA -0.249 55.554 55.803 0.000 0.000 0.953 135 Q CB 0.948 29.690 28.738 0.008 0.000 1.136 135 Q HN 0.601 nan 8.270 nan 0.000 0.491 136 D N 2.304 122.699 120.400 -0.009 0.000 2.570 136 D HA -0.127 4.518 4.640 0.008 0.000 0.243 136 D C 0.992 177.273 176.300 -0.031 0.000 1.171 136 D CA 0.503 54.492 54.000 -0.018 0.000 0.879 136 D CB 0.781 41.564 40.800 -0.029 0.000 1.143 136 D HN 0.013 nan 8.370 nan 0.000 0.511 137 K N 4.105 124.492 120.400 -0.022 0.000 2.032 137 K HA -0.258 4.067 4.320 0.008 0.000 0.218 137 K C 1.033 177.608 176.600 -0.042 0.000 1.054 137 K CA 1.582 57.854 56.287 -0.025 0.000 0.941 137 K CB -0.092 32.398 32.500 -0.016 0.000 0.720 137 K HN 0.605 nan 8.250 nan 0.000 0.449 138 E N -0.710 119.458 120.200 -0.054 0.000 2.510 138 E HA -0.080 4.275 4.350 0.008 0.000 0.202 138 E C 0.753 177.282 176.600 -0.118 0.000 1.072 138 E CA 0.477 56.829 56.400 -0.082 0.000 0.883 138 E CB -0.323 29.322 29.700 -0.092 0.000 0.818 138 E HN 0.657 nan 8.360 nan 0.000 0.548 139 G N 2.028 110.767 108.800 -0.100 0.000 2.221 139 G HA2 -0.232 3.732 3.960 0.008 0.000 0.265 139 G HA3 -0.232 3.732 3.960 0.008 0.000 0.265 139 G C -0.417 174.387 174.900 -0.161 0.000 1.041 139 G CA -0.040 44.997 45.100 -0.104 0.000 0.807 139 G HN 0.168 nan 8.290 nan 0.000 0.502 140 N N 0.152 118.727 118.700 -0.210 0.000 2.399 140 N HA 0.559 5.304 4.740 0.008 0.000 0.280 140 N C 0.324 175.792 175.510 -0.071 0.000 1.008 140 N CA 0.248 53.112 53.050 -0.310 0.000 0.894 140 N CB 1.767 39.685 38.487 -0.947 0.000 1.273 140 N HN 0.450 nan 8.380 nan 0.000 0.486 141 G N 1.076 109.888 108.800 0.020 0.000 2.365 141 G HA2 0.416 4.381 3.960 0.008 0.000 0.293 141 G HA3 0.416 4.381 3.960 0.008 0.000 0.293 141 G C 0.702 175.678 174.900 0.126 0.000 1.128 141 G CA -0.130 45.008 45.100 0.062 0.000 0.971 141 G HN 0.477 nan 8.290 nan 0.000 0.422 142 V N 2.075 122.051 119.914 0.102 0.000 2.083 142 V HA -0.227 3.898 4.120 0.008 0.000 0.189 142 V C -0.376 175.794 176.094 0.127 0.000 2.191 142 V CA 1.732 64.082 62.300 0.084 0.000 2.383 142 V CB -0.226 31.607 31.823 0.016 0.000 1.198 142 V HN 1.710 nan 8.190 nan 0.000 0.366 143 L N 0.948 122.171 121.223 0.000 0.000 2.541 143 L HA 0.551 4.896 4.340 0.008 0.000 0.266 143 L C 0.098 176.881 176.870 -0.145 0.000 0.966 143 L CA -0.200 54.563 54.840 -0.127 0.000 0.871 143 L CB 1.348 43.309 42.059 -0.164 0.000 1.232 143 L HN 0.528 nan 8.230 nan 0.000 0.408 144 I N 2.158 122.631 120.570 -0.163 0.000 2.429 144 I HA 0.214 4.389 4.170 0.008 0.000 0.247 144 I C 0.919 176.947 176.117 -0.149 0.000 1.099 144 I CA 0.701 61.914 61.300 -0.146 0.000 1.422 144 I CB -0.582 37.350 38.000 -0.112 0.000 1.112 144 I HN 0.680 nan 8.210 nan 0.000 0.430 145 C N 0.433 119.645 119.300 -0.147 0.000 3.307 145 C HA 0.469 4.934 4.460 0.008 0.000 0.333 145 C C -1.352 173.565 174.990 -0.122 0.000 1.291 145 C CA -0.817 58.138 59.018 -0.105 0.000 1.273 145 C CB 1.861 29.558 27.740 -0.072 0.000 1.580 145 C HN 0.314 nan 8.230 nan 0.000 0.481 146 K N 2.866 123.215 120.400 -0.086 0.000 2.259 146 K HA 0.815 5.140 4.320 0.008 0.000 0.252 146 K C -1.234 175.323 176.600 -0.072 0.000 0.936 146 K CA -0.479 55.754 56.287 -0.091 0.000 0.810 146 K CB 1.777 34.230 32.500 -0.079 0.000 1.143 146 K HN 0.594 nan 8.250 nan 0.000 0.427 147 L N 1.504 122.678 121.223 -0.082 0.000 2.309 147 L HA 0.522 4.867 4.340 0.008 0.000 0.261 147 L C 0.922 177.731 176.870 -0.100 0.000 1.021 147 L CA -0.708 54.074 54.840 -0.097 0.000 0.823 147 L CB 2.171 44.155 42.059 -0.125 0.000 1.366 147 L HN 0.704 nan 8.230 nan 0.000 0.423 148 R N 0.079 120.505 120.500 -0.123 0.000 2.502 148 R HA 0.231 4.576 4.340 0.008 0.000 0.174 148 R C 1.162 177.380 176.300 -0.137 0.000 1.201 148 R CA 0.131 56.168 56.100 -0.104 0.000 1.151 148 R CB 0.648 30.902 30.300 -0.077 0.000 1.202 148 R HN 0.649 nan 8.270 nan 0.000 0.509 149 K N -1.741 118.552 120.400 -0.178 0.000 2.639 149 K HA 0.247 4.571 4.320 0.008 0.000 0.242 149 K C 0.762 177.158 176.600 -0.341 0.000 1.386 149 K CA 0.498 56.669 56.287 -0.193 0.000 0.780 149 K CB 0.981 33.424 32.500 -0.095 0.000 1.790 149 K HN 0.208 nan 8.250 nan 0.000 0.369 150 G N 1.906 110.562 108.800 -0.240 0.000 3.707 150 G HA2 0.151 4.116 3.960 0.008 0.000 0.286 150 G HA3 0.151 4.116 3.960 0.008 0.000 0.286 150 G C -0.686 174.086 174.900 -0.213 0.000 1.112 150 G CA -0.212 44.776 45.100 -0.187 0.000 0.861 150 G HN 0.256 nan 8.290 nan 0.000 0.534 151 Q N 1.157 120.749 119.800 -0.347 0.000 2.344 151 Q HA 0.230 4.575 4.340 0.008 0.000 0.253 151 Q C -0.233 175.651 176.000 -0.194 0.000 1.050 151 Q CA 0.162 55.843 55.803 -0.204 0.000 0.912 151 Q CB 1.233 29.873 28.738 -0.163 0.000 1.258 151 Q HN 0.425 nan 8.270 nan 0.000 0.443 152 E N 1.838 122.047 120.200 0.016 0.000 2.283 152 E HA 0.506 4.860 4.350 0.008 0.000 0.271 152 E C -1.184 175.459 176.600 0.072 0.000 1.031 152 E CA -0.750 55.740 56.400 0.151 0.000 0.868 152 E CB 1.213 31.041 29.700 0.213 0.000 1.094 152 E HN 0.247 nan 8.360 nan 0.000 0.401 153 L N 2.549 123.820 121.223 0.080 0.000 2.541 153 L HA 0.376 4.721 4.340 0.008 0.000 0.266 153 L C -1.723 175.174 176.870 0.046 0.000 0.966 153 L CA -0.448 54.419 54.840 0.044 0.000 0.871 153 L CB 1.361 43.431 42.059 0.019 0.000 1.232 153 L HN 0.222 nan 8.230 nan 0.000 0.408 154 K N 4.642 125.064 120.400 0.037 0.000 2.413 154 K HA 0.843 5.168 4.320 0.008 0.000 0.257 154 K C -1.819 174.790 176.600 0.016 0.000 0.946 154 K CA -0.183 56.122 56.287 0.029 0.000 0.823 154 K CB 1.258 33.778 32.500 0.032 0.000 1.109 154 K HN 0.672 nan 8.250 nan 0.000 0.427 155 L N 1.879 123.107 121.223 0.008 0.000 2.376 155 L HA 0.649 4.994 4.340 0.008 0.000 0.258 155 L C -0.759 176.106 176.870 -0.008 0.000 1.013 155 L CA -0.945 53.894 54.840 -0.002 0.000 0.822 155 L CB 2.852 44.904 42.059 -0.012 0.000 1.388 155 L HN 0.557 nan 8.230 nan 0.000 0.413 156 T N 0.278 114.823 114.554 -0.015 0.000 2.949 156 T HA 0.331 4.686 4.350 0.008 0.000 0.300 156 T C -1.038 173.636 174.700 -0.044 0.000 0.988 156 T CA -0.304 61.781 62.100 -0.026 0.000 0.993 156 T CB 1.034 69.893 68.868 -0.015 0.000 0.984 156 T HN 0.441 nan 8.240 nan 0.000 0.442 157 C N 3.556 122.820 119.300 -0.060 0.000 2.303 157 C HA 0.658 5.123 4.460 0.008 0.000 0.326 157 C C 0.418 175.345 174.990 -0.107 0.000 1.285 157 C CA -0.799 58.174 59.018 -0.075 0.000 1.675 157 C CB 0.189 27.886 27.740 -0.071 0.000 2.289 157 C HN 0.729 nan 8.230 nan 0.000 0.512 158 V N 3.577 123.421 119.914 -0.117 0.000 2.275 158 V HA 0.558 4.682 4.120 0.008 0.000 0.272 158 V C 0.621 176.669 176.094 -0.078 0.000 1.028 158 V CA -0.268 61.936 62.300 -0.159 0.000 0.810 158 V CB 0.369 32.044 31.823 -0.248 0.000 1.043 158 V HN 1.012 nan 8.190 nan 0.000 0.453 159 A N 5.212 127.994 122.820 -0.063 0.000 2.322 159 A HA 0.771 5.095 4.320 0.008 0.000 0.269 159 A C 0.140 177.746 177.584 0.036 0.000 1.094 159 A CA -0.295 51.738 52.037 -0.007 0.000 0.807 159 A CB 0.723 19.712 19.000 -0.019 0.000 1.047 159 A HN 0.801 nan 8.150 nan 0.000 0.487 160 K N 0.255 120.736 120.400 0.134 0.000 2.466 160 K HA 0.380 4.704 4.320 0.008 0.000 0.260 160 K C -0.808 175.833 176.600 0.069 0.000 1.011 160 K CA -0.922 55.430 56.287 0.109 0.000 0.871 160 K CB 2.248 34.841 32.500 0.155 0.000 1.404 160 K HN 0.696 nan 8.250 nan 0.000 0.450 161 K N 0.360 120.668 120.400 -0.154 0.000 2.326 161 K HA 0.386 4.711 4.320 0.008 0.000 0.275 161 K C -0.468 175.716 176.600 -0.694 0.000 1.018 161 K CA -0.022 56.010 56.287 -0.426 0.000 0.962 161 K CB 0.770 32.828 32.500 -0.736 0.000 0.953 161 K HN 0.760 nan 8.250 nan 0.000 0.475 162 G N 2.578 110.732 108.800 -1.076 0.000 2.632 162 G HA2 0.486 4.451 3.960 0.008 0.000 0.292 162 G HA3 0.486 4.451 3.960 0.008 0.000 0.292 162 G C -1.801 172.446 174.900 -1.088 0.000 1.465 162 G CA -0.866 43.065 45.100 -1.949 0.000 0.824 162 G HN 0.457 nan 8.290 nan 0.000 0.509 163 I N 0.857 121.073 120.570 -0.589 0.000 2.474 163 I HA 0.609 4.783 4.170 0.008 0.000 0.294 163 I C 1.390 177.616 176.117 0.182 0.000 1.005 163 I CA -0.642 60.608 61.300 -0.082 0.000 1.113 163 I CB 1.514 39.504 38.000 -0.016 0.000 1.289 163 I HN 0.681 nan 8.210 nan 0.000 0.436 164 A N 4.927 127.898 122.820 0.252 0.000 1.917 164 A HA -0.235 4.090 4.320 0.008 0.000 0.219 164 A C 2.138 179.863 177.584 0.235 0.000 1.182 164 A CA 1.975 54.191 52.037 0.298 0.000 0.633 164 A CB -0.629 18.493 19.000 0.205 0.000 0.819 164 A HN 0.857 nan 8.150 nan 0.000 0.448 165 K N -0.737 119.755 120.400 0.152 0.000 2.242 165 K HA -0.246 4.079 4.320 0.008 0.000 0.206 165 K C 1.963 178.646 176.600 0.139 0.000 1.045 165 K CA 1.913 58.267 56.287 0.112 0.000 0.930 165 K CB -0.103 32.439 32.500 0.070 0.000 0.726 165 K HN 0.712 nan 8.250 nan 0.000 0.462 166 E N -1.137 119.190 120.200 0.211 0.000 2.250 166 E HA -0.057 4.298 4.350 0.008 0.000 0.192 166 E C -0.483 176.359 176.600 0.403 0.000 0.986 166 E CA 0.311 56.872 56.400 0.269 0.000 0.849 166 E CB 0.384 30.238 29.700 0.256 0.000 0.797 166 E HN 0.327 nan 8.360 nan 0.000 0.482 167 H N -2.860 116.404 119.070 0.324 0.000 3.057 167 H HA 0.234 4.794 4.556 0.007 0.000 0.295 167 H C -0.238 175.189 175.328 0.166 0.000 1.131 167 H CA 0.231 56.402 56.048 0.206 0.000 1.560 167 H CB 0.850 30.693 29.762 0.134 0.000 2.108 167 H HN -0.042 nan 8.280 nan 0.000 0.487 168 A N 4.366 127.322 122.820 0.227 0.000 2.125 168 A HA -0.159 4.166 4.320 0.008 0.000 0.219 168 A C 2.028 179.758 177.584 0.243 0.000 1.156 168 A CA 1.409 53.577 52.037 0.218 0.000 0.671 168 A CB -0.530 18.519 19.000 0.081 0.000 0.794 168 A HN 0.739 nan 8.150 nan 0.000 0.459 169 K N -1.746 118.856 120.400 0.336 0.000 2.360 169 K HA -0.150 4.175 4.320 0.008 0.000 0.201 169 K C 0.825 177.319 176.600 -0.176 0.000 1.046 169 K CA 0.955 57.175 56.287 -0.112 0.000 0.945 169 K CB -0.158 31.997 32.500 -0.575 0.000 0.750 169 K HN 0.609 nan 8.250 nan 0.000 0.464 170 W N 2.397 123.737 121.300 0.067 0.000 3.330 170 W HA 0.309 4.973 4.660 0.006 0.000 0.348 170 W C 0.149 176.695 176.519 0.045 0.000 1.205 170 W CA -0.420 56.946 57.345 0.034 0.000 1.841 170 W CB -0.035 29.449 29.460 0.040 0.000 1.084 170 W HN 0.096 nan 8.180 nan 0.000 0.665 171 G N 2.423 111.355 108.800 0.220 0.000 2.355 171 G HA2 0.270 4.235 3.960 0.008 0.000 0.276 171 G HA3 0.270 4.235 3.960 0.008 0.000 0.276 171 G C -1.825 173.143 174.900 0.114 0.000 1.198 171 G CA -0.560 44.632 45.100 0.154 0.000 0.876 171 G HN -0.117 nan 8.290 nan 0.000 0.478 172 P HA 0.263 nan 4.420 nan 0.000 0.269 172 P C 0.884 178.228 177.300 0.073 0.000 1.478 172 P CA 0.070 63.219 63.100 0.081 0.000 1.045 172 P CB 1.338 33.085 31.700 0.078 0.000 1.512 173 A N 0.083 122.949 122.820 0.077 0.000 1.942 173 A HA 0.587 4.911 4.320 0.008 0.000 0.209 173 A C 1.472 179.099 177.584 0.071 0.000 1.214 173 A CA 1.297 53.380 52.037 0.076 0.000 0.686 173 A CB -0.771 18.277 19.000 0.081 0.000 0.871 173 A HN 0.263 nan 8.150 nan 0.000 0.460 174 A N -1.011 121.847 122.820 0.063 0.000 5.195 174 A HA 0.104 4.429 4.320 0.008 0.000 0.310 174 A C 0.929 178.548 177.584 0.059 0.000 1.951 174 A CA 1.697 53.768 52.037 0.056 0.000 0.714 174 A CB -1.843 17.189 19.000 0.054 0.000 1.301 174 A HN 2.310 nan 8.150 nan 0.000 0.369 175 A N -0.569 122.287 122.820 0.061 0.000 2.342 175 A HA 0.733 5.058 4.320 0.008 0.000 0.323 175 A C -0.376 177.255 177.584 0.079 0.000 1.125 175 A CA 0.067 52.142 52.037 0.064 0.000 0.785 175 A CB 0.770 19.803 19.000 0.055 0.000 1.221 175 A HN 1.197 nan 8.150 nan 0.000 0.463 176 I N 2.385 123.011 120.570 0.093 0.000 2.390 176 I HA 0.226 4.401 4.170 0.008 0.000 0.283 176 I C -0.016 176.188 176.117 0.144 0.000 1.016 176 I CA -0.226 61.146 61.300 0.120 0.000 1.151 176 I CB 1.477 39.565 38.000 0.146 0.000 1.293 176 I HN 0.716 nan 8.210 nan 0.000 0.458 177 E N 5.917 126.190 120.200 0.122 0.000 2.383 177 E HA 0.420 4.774 4.350 0.008 0.000 0.264 177 E C -1.189 175.534 176.600 0.205 0.000 1.050 177 E CA -0.015 56.466 56.400 0.135 0.000 0.896 177 E CB 1.775 31.525 29.700 0.082 0.000 0.982 177 E HN 0.429 nan 8.360 nan 0.000 0.424 178 F N 1.622 121.596 119.950 0.041 0.000 2.683 178 F HA 0.187 4.718 4.527 0.008 0.000 0.333 178 F C -1.420 174.419 175.800 0.066 0.000 1.160 178 F CA -0.385 57.663 58.000 0.080 0.000 1.099 178 F CB 1.403 40.463 39.000 0.100 0.000 1.344 178 F HN 0.496 nan 8.300 nan 0.000 0.534 179 E N 5.557 125.937 120.200 0.299 0.000 2.388 179 E HA 0.337 4.692 4.350 0.008 0.000 0.289 179 E C -2.240 174.424 176.600 0.106 0.000 0.944 179 E CA -0.713 55.790 56.400 0.171 0.000 0.792 179 E CB 1.801 31.521 29.700 0.034 0.000 1.239 179 E HN 0.566 nan 8.360 nan 0.000 0.412 180 Y N 2.148 122.422 120.300 -0.044 0.000 2.361 180 Y HA 0.622 5.176 4.550 0.008 0.000 0.337 180 Y C -0.805 175.002 175.900 -0.155 0.000 0.965 180 Y CA -1.096 56.872 58.100 -0.220 0.000 1.091 180 Y CB 1.421 39.465 38.460 -0.693 0.000 1.182 180 Y HN 0.630 nan 8.280 nan 0.000 0.450 181 D N 3.679 124.118 120.400 0.065 0.000 3.916 181 D HA -0.129 4.516 4.640 0.008 0.000 0.250 181 D C -2.455 173.811 176.300 -0.056 0.000 1.058 181 D CA 0.203 54.236 54.000 0.056 0.000 1.130 181 D CB 0.081 40.954 40.800 0.123 0.000 0.913 181 D HN 0.465 nan 8.370 nan 0.000 0.418 182 P HA -0.097 nan 4.420 nan 0.000 0.203 182 P C 0.155 177.373 177.300 -0.137 0.000 0.968 182 P CA 0.937 63.901 63.100 -0.226 0.000 0.904 182 P CB -0.106 31.381 31.700 -0.356 0.000 0.646 183 W N 0.786 122.079 121.300 -0.012 0.000 2.703 183 W HA -0.002 4.663 4.660 0.008 0.000 0.356 183 W C 0.719 177.265 176.519 0.045 0.000 1.361 183 W CA -0.172 57.190 57.345 0.028 0.000 1.322 183 W CB -1.815 27.658 29.460 0.022 0.000 1.402 183 W HN 0.058 nan 8.180 nan 0.000 0.579 184 N N 3.741 122.579 118.700 0.229 0.000 2.410 184 N HA -0.031 4.713 4.740 0.008 0.000 0.281 184 N C 0.423 176.057 175.510 0.207 0.000 1.241 184 N CA 0.401 53.547 53.050 0.160 0.000 0.998 184 N CB 0.315 38.848 38.487 0.076 0.000 1.376 184 N HN 0.413 nan 8.380 nan 0.000 0.490 185 K N 2.265 122.788 120.400 0.205 0.000 2.358 185 K HA 0.157 4.482 4.320 0.008 0.000 0.197 185 K C 0.434 177.161 176.600 0.212 0.000 1.025 185 K CA 0.059 56.459 56.287 0.189 0.000 1.104 185 K CB 0.612 33.185 32.500 0.122 0.000 0.855 185 K HN 0.311 nan 8.250 nan 0.000 0.531 186 L N 0.703 122.088 121.223 0.270 0.000 2.616 186 L HA 0.154 4.499 4.340 0.008 0.000 0.229 186 L C -0.043 177.100 176.870 0.454 0.000 1.110 186 L CA 0.531 55.602 54.840 0.384 0.000 0.884 186 L CB -0.004 42.329 42.059 0.457 0.000 1.115 186 L HN -0.003 nan 8.230 nan 0.000 0.481 187 K N 0.034 120.629 120.400 0.325 0.000 3.156 187 K HA -0.279 4.046 4.320 0.008 0.000 0.266 187 K C 0.698 177.343 176.600 0.074 0.000 0.966 187 K CA 0.391 56.767 56.287 0.149 0.000 0.719 187 K CB -1.392 31.145 32.500 0.060 0.000 1.333 187 K HN 0.482 nan 8.250 nan 0.000 0.468 188 H N -0.818 118.265 119.070 0.022 0.000 2.548 188 H HA 0.024 4.584 4.556 0.008 0.000 0.268 188 H C 0.368 175.644 175.328 -0.087 0.000 0.975 188 H CA 0.839 56.896 56.048 0.015 0.000 1.195 188 H CB 0.789 30.609 29.762 0.096 0.000 1.397 188 H HN 0.149 nan 8.280 nan 0.000 0.572 189 T N 0.340 114.832 114.554 -0.103 0.000 2.893 189 T HA 0.125 4.479 4.350 0.008 0.000 0.293 189 T C -1.177 173.306 174.700 -0.361 0.000 1.027 189 T CA -0.765 61.170 62.100 -0.275 0.000 0.988 189 T CB 2.786 71.365 68.868 -0.482 0.000 1.043 189 T HN 0.066 nan 8.240 nan 0.000 0.461 190 D N 1.389 121.625 120.400 -0.274 0.000 2.381 190 D HA 0.275 4.920 4.640 0.008 0.000 0.235 190 D C -0.916 175.321 176.300 -0.105 0.000 1.068 190 D CA -0.424 53.469 54.000 -0.177 0.000 0.832 190 D CB 0.454 41.220 40.800 -0.056 0.000 1.101 190 D HN 0.431 nan 8.370 nan 0.000 0.515 191 Y N 2.450 122.776 120.300 0.044 0.000 2.465 191 Y HA 0.090 4.645 4.550 0.008 0.000 0.331 191 Y C 0.427 176.546 175.900 0.364 0.000 1.102 191 Y CA -0.846 57.309 58.100 0.091 0.000 1.358 191 Y CB 0.631 39.095 38.460 0.007 0.000 1.213 191 Y HN 0.443 nan 8.280 nan 0.000 0.525 192 W N 7.770 129.330 121.300 0.434 0.000 2.272 192 W HA 0.376 5.041 4.660 0.008 0.000 0.318 192 W C -1.210 175.572 176.519 0.439 0.000 1.255 192 W CA -0.508 57.010 57.345 0.288 0.000 1.200 192 W CB 0.334 29.963 29.460 0.283 0.000 1.170 192 W HN 0.519 nan 8.180 nan 0.000 0.549 193 Y N 1.770 121.975 120.300 -0.157 0.000 2.840 193 Y HA 0.494 5.049 4.550 0.008 0.000 0.324 193 Y C 0.011 175.573 175.900 -0.564 0.000 1.378 193 Y CA -1.230 56.796 58.100 -0.123 0.000 1.077 193 Y CB 0.977 39.494 38.460 0.095 0.000 1.361 193 Y HN 0.464 nan 8.280 nan 0.000 0.459 194 E N -0.928 119.320 120.200 0.080 0.000 2.444 194 E HA 0.138 4.493 4.350 0.008 0.000 0.209 194 E C 0.300 177.018 176.600 0.197 0.000 0.806 194 E CA 0.441 56.853 56.400 0.019 0.000 1.240 194 E CB 0.784 30.485 29.700 0.001 0.000 1.238 194 E HN 0.674 nan 8.360 nan 0.000 0.591 195 Q N -0.242 119.678 119.800 0.200 0.000 2.006 195 Q HA 0.157 4.502 4.340 0.008 0.000 0.158 195 Q C -0.786 175.162 176.000 -0.088 0.000 0.530 195 Q CA 0.379 56.221 55.803 0.064 0.000 0.784 195 Q CB 0.944 29.701 28.738 0.031 0.000 1.031 195 Q HN -0.126 nan 8.270 nan 0.000 0.368 196 D N 0.241 120.600 120.400 -0.068 0.000 2.472 196 D HA 0.150 4.795 4.640 0.008 0.000 0.234 196 D C 0.234 176.487 176.300 -0.079 0.000 1.088 196 D CA 0.048 53.986 54.000 -0.104 0.000 0.882 196 D CB 1.433 42.205 40.800 -0.046 0.000 1.037 196 D HN 0.225 nan 8.370 nan 0.000 0.520 197 S N 1.990 117.582 115.700 -0.179 0.000 2.423 197 S HA -0.270 4.205 4.470 0.008 0.000 0.238 197 S C 1.899 176.523 174.600 0.040 0.000 1.028 197 S CA 1.507 59.709 58.200 0.003 0.000 1.000 197 S CB 0.100 63.268 63.200 -0.054 0.000 0.797 197 S HN 0.416 nan 8.310 nan 0.000 0.487 198 A N 1.259 124.068 122.820 -0.019 0.000 1.877 198 A HA -0.001 4.323 4.320 0.008 0.000 0.216 198 A C 2.268 179.856 177.584 0.006 0.000 1.186 198 A CA 1.536 53.569 52.037 -0.006 0.000 0.620 198 A CB -0.548 18.460 19.000 0.014 0.000 0.822 198 A HN 0.611 nan 8.150 nan 0.000 0.443 199 K N -0.676 119.726 120.400 0.005 0.000 2.426 199 K HA 0.043 4.368 4.320 0.008 0.000 0.193 199 K C 1.470 178.061 176.600 -0.015 0.000 1.028 199 K CA 0.414 56.698 56.287 -0.005 0.000 1.047 199 K CB 0.089 32.585 32.500 -0.007 0.000 0.821 199 K HN 0.586 nan 8.250 nan 0.000 0.513 200 E N -0.691 119.517 120.200 0.013 0.000 2.140 200 E HA -0.065 4.290 4.350 0.008 0.000 0.191 200 E C -0.277 176.145 176.600 -0.297 0.000 0.973 200 E CA 0.585 56.947 56.400 -0.064 0.000 0.829 200 E CB 0.243 29.984 29.700 0.068 0.000 0.781 200 E HN 0.127 nan 8.360 nan 0.000 0.466 201 W N 1.589 122.801 121.300 -0.146 0.000 2.570 201 W HA 0.321 4.985 4.660 0.008 0.000 0.337 201 W C -2.115 174.301 176.519 -0.172 0.000 1.067 201 W CA -2.184 55.050 57.345 -0.184 0.000 1.229 201 W CB 0.133 29.380 29.460 -0.355 0.000 1.355 201 W HN -0.122 nan 8.180 nan 0.000 0.555 202 P HA 0.224 nan 4.420 nan 0.000 0.278 202 P C -1.210 176.050 177.300 -0.067 0.000 1.258 202 P CA -0.703 62.385 63.100 -0.020 0.000 0.811 202 P CB 0.684 32.366 31.700 -0.031 0.000 1.063 203 Q N -0.043 119.668 119.800 -0.149 0.000 2.241 203 Q HA 0.459 4.803 4.340 0.008 0.000 0.254 203 Q C -0.001 175.867 176.000 -0.220 0.000 0.917 203 Q CA -0.745 54.891 55.803 -0.278 0.000 0.919 203 Q CB 0.961 29.453 28.738 -0.410 0.000 1.237 203 Q HN 0.493 nan 8.270 nan 0.000 0.434 204 S N 0.931 116.486 115.700 -0.240 0.000 2.601 204 S HA 0.114 4.589 4.470 0.008 0.000 0.271 204 S C 0.889 175.373 174.600 -0.193 0.000 1.305 204 S CA -0.767 57.329 58.200 -0.173 0.000 1.022 204 S CB 1.528 64.634 63.200 -0.156 0.000 0.940 204 S HN 0.815 nan 8.310 nan 0.000 0.525 205 K N 1.332 121.653 120.400 -0.131 0.000 2.189 205 K HA -0.236 4.088 4.320 0.008 0.000 0.207 205 K C 1.071 177.554 176.600 -0.195 0.000 1.046 205 K CA 1.782 57.988 56.287 -0.136 0.000 0.928 205 K CB -0.425 32.032 32.500 -0.071 0.000 0.720 205 K HN 0.637 nan 8.250 nan 0.000 0.458 206 N N 0.449 119.040 118.700 -0.182 0.000 2.513 206 N HA -0.135 4.610 4.740 0.008 0.000 0.187 206 N C 1.399 176.755 175.510 -0.256 0.000 1.056 206 N CA 0.863 53.762 53.050 -0.251 0.000 0.907 206 N CB -0.522 37.664 38.487 -0.501 0.000 0.954 206 N HN 0.297 nan 8.380 nan 0.000 0.445 207 C N 0.482 119.626 119.300 -0.261 0.000 2.450 207 C HA 0.000 4.465 4.460 0.008 0.000 0.279 207 C C 2.241 177.349 174.990 0.197 0.000 1.335 207 C CA 0.053 58.988 59.018 -0.138 0.000 1.749 207 C CB -0.779 26.590 27.740 -0.619 0.000 1.963 207 C HN 0.498 nan 8.230 nan 0.000 0.501 208 E N -0.686 119.483 120.200 -0.052 0.000 2.409 208 E HA -0.151 4.203 4.350 0.008 0.000 0.198 208 E C 1.020 177.579 176.600 -0.069 0.000 1.024 208 E CA 1.033 57.380 56.400 -0.087 0.000 0.861 208 E CB -0.090 29.456 29.700 -0.256 0.000 0.788 208 E HN 0.811 nan 8.360 nan 0.000 0.521 209 Y N -0.043 120.352 120.300 0.158 0.000 2.482 209 Y HA 0.183 4.738 4.550 0.008 0.000 0.270 209 Y C 0.818 176.843 175.900 0.209 0.000 1.152 209 Y CA -0.303 57.914 58.100 0.195 0.000 1.292 209 Y CB 0.657 39.304 38.460 0.312 0.000 1.070 209 Y HN -0.079 nan 8.280 nan 0.000 0.528 210 E N -0.517 119.894 120.200 0.352 0.000 2.431 210 E HA 0.246 4.601 4.350 0.008 0.000 0.268 210 E C -1.418 175.231 176.600 0.082 0.000 0.953 210 E CA -0.987 55.571 56.400 0.263 0.000 0.810 210 E CB 1.435 31.339 29.700 0.340 0.000 1.369 210 E HN -0.056 nan 8.360 nan 0.000 0.440 211 D N 0.910 121.224 120.400 -0.144 0.000 2.268 211 D HA 0.313 4.958 4.640 0.008 0.000 0.249 211 D C -2.517 173.226 176.300 -0.929 0.000 1.008 211 D CA -1.452 52.319 54.000 -0.382 0.000 0.939 211 D CB 0.892 41.563 40.800 -0.216 0.000 1.170 211 D HN -0.022 nan 8.370 nan 0.000 0.468 212 P HA 0.053 nan 4.420 nan 0.000 0.267 212 P C -1.931 175.065 177.300 -0.507 0.000 1.200 212 P CA -0.801 61.645 63.100 -1.091 0.000 0.772 212 P CB 0.185 31.489 31.700 -0.661 0.000 0.855 213 P HA -0.128 nan 4.420 nan 0.000 0.220 213 P C -0.643 176.614 177.300 -0.071 0.000 1.148 213 P CA 0.980 64.029 63.100 -0.084 0.000 0.803 213 P CB -0.209 31.525 31.700 0.057 0.000 0.782 214 N N -0.284 118.364 118.700 -0.088 0.000 2.394 214 N HA -0.117 4.628 4.740 0.008 0.000 0.288 214 N C 0.738 176.243 175.510 -0.008 0.000 1.501 214 N CA 0.798 53.817 53.050 -0.053 0.000 0.707 214 N CB -0.585 37.866 38.487 -0.060 0.000 0.936 214 N HN 0.250 nan 8.380 nan 0.000 0.475 215 E N 0.347 120.550 120.200 0.005 0.000 2.160 215 E HA -0.107 4.248 4.350 0.008 0.000 0.195 215 E C 1.884 178.498 176.600 0.024 0.000 0.991 215 E CA 1.824 58.239 56.400 0.025 0.000 0.810 215 E CB -0.602 29.111 29.700 0.022 0.000 0.742 215 E HN 0.661 nan 8.360 nan 0.000 0.466 216 G N 0.434 109.241 108.800 0.010 0.000 2.509 216 G HA2 -0.137 3.827 3.960 0.008 0.000 0.218 216 G HA3 -0.137 3.827 3.960 0.008 0.000 0.218 216 G C 0.008 174.918 174.900 0.016 0.000 1.124 216 G CA 0.487 45.593 45.100 0.011 0.000 0.776 216 G HN 0.158 nan 8.290 nan 0.000 0.547 217 D N 0.801 121.211 120.400 0.016 0.000 2.225 217 D HA 0.431 5.076 4.640 0.008 0.000 0.249 217 D C -2.138 174.192 176.300 0.050 0.000 1.052 217 D CA -1.200 52.811 54.000 0.019 0.000 0.909 217 D CB 1.562 42.359 40.800 -0.004 0.000 1.186 217 D HN 0.047 nan 8.370 nan 0.000 0.431 218 P HA 0.253 nan 4.420 nan 0.000 0.284 218 P C -0.347 177.041 177.300 0.147 0.000 1.258 218 P CA -0.775 62.396 63.100 0.118 0.000 0.824 218 P CB 0.440 32.213 31.700 0.122 0.000 1.038 219 F N 1.767 121.762 119.950 0.075 0.000 2.623 219 F HA -0.036 4.496 4.527 0.008 0.000 0.386 219 F C 0.441 176.295 175.800 0.091 0.000 1.068 219 F CA 0.199 58.250 58.000 0.085 0.000 1.265 219 F CB -0.013 39.049 39.000 0.102 0.000 1.026 219 F HN 0.233 nan 8.300 nan 0.000 0.568 220 D N 5.975 125.882 120.400 -0.821 0.000 2.365 220 D HA 0.093 4.738 4.640 0.008 0.000 0.237 220 D C 0.347 175.873 176.300 -1.290 0.000 1.190 220 D CA -0.145 53.336 54.000 -0.866 0.000 0.867 220 D CB 0.167 40.651 40.800 -0.526 0.000 1.050 220 D HN 0.478 nan 8.370 nan 0.000 0.491 221 Y N 2.426 122.332 120.300 -0.656 0.000 2.117 221 Y HA 0.146 4.701 4.550 0.008 0.000 0.277 221 Y C 0.963 176.794 175.900 -0.115 0.000 1.104 221 Y CA 0.248 58.209 58.100 -0.233 0.000 1.089 221 Y CB -0.700 37.818 38.460 0.096 0.000 0.999 221 Y HN 0.030 nan 8.280 nan 0.000 0.480 222 K N 1.837 122.172 120.400 -0.108 0.000 2.250 222 K HA 0.441 4.765 4.320 0.008 0.000 0.277 222 K C -0.985 175.538 176.600 -0.129 0.000 1.091 222 K CA 0.482 56.739 56.287 -0.051 0.000 1.046 222 K CB -0.274 32.203 32.500 -0.038 0.000 0.982 222 K HN 0.517 nan 8.250 nan 0.000 0.429 223 A N 3.797 126.584 122.820 -0.055 0.000 2.500 223 A HA 0.215 4.540 4.320 0.008 0.000 0.288 223 A C -0.983 176.616 177.584 0.024 0.000 1.045 223 A CA -0.851 51.157 52.037 -0.049 0.000 0.830 223 A CB 0.953 19.893 19.000 -0.099 0.000 1.337 223 A HN 0.606 nan 8.150 nan 0.000 0.400 224 Q N 0.725 120.538 119.800 0.022 0.000 2.204 224 Q HA 0.704 5.048 4.340 0.008 0.000 0.254 224 Q C 0.232 176.235 176.000 0.004 0.000 0.981 224 Q CA -0.692 55.135 55.803 0.039 0.000 0.897 224 Q CB 2.048 30.808 28.738 0.037 0.000 1.273 224 Q HN 1.058 nan 8.270 nan 0.000 0.464 225 A N 1.986 124.777 122.820 -0.047 0.000 2.395 225 A HA 0.243 4.568 4.320 0.008 0.000 0.286 225 A C -0.832 176.741 177.584 -0.017 0.000 1.193 225 A CA 0.044 51.968 52.037 -0.189 0.000 0.852 225 A CB -0.038 18.642 19.000 -0.534 0.000 1.118 225 A HN 0.543 nan 8.150 nan 0.000 0.524 226 D N 0.612 121.011 120.400 -0.002 0.000 2.490 226 D HA 0.687 5.331 4.640 0.008 0.000 0.232 226 D C -0.560 175.805 176.300 0.108 0.000 1.053 226 D CA 0.329 54.416 54.000 0.145 0.000 0.914 226 D CB 1.566 42.411 40.800 0.074 0.000 1.431 226 D HN 0.561 nan 8.370 nan 0.000 0.483 227 T N 0.934 115.636 114.554 0.247 0.000 0.957 227 T HA -0.161 4.194 4.350 0.008 0.000 0.730 227 T C -1.017 173.744 174.700 0.101 0.000 0.983 227 T CA 0.260 62.432 62.100 0.120 0.000 3.858 227 T CB -1.162 67.705 68.868 -0.001 0.000 2.186 227 T HN 0.174 nan 8.240 nan 0.000 0.390 228 F N 2.647 122.452 119.950 -0.240 0.000 2.508 228 F HA 0.580 5.112 4.527 0.008 0.000 0.325 228 F C 0.170 175.739 175.800 -0.386 0.000 1.090 228 F CA -1.549 56.326 58.000 -0.207 0.000 0.945 228 F CB 1.171 39.972 39.000 -0.332 0.000 1.156 228 F HN 0.447 nan 8.300 nan 0.000 0.463 229 Y N 3.159 123.409 120.300 -0.084 0.000 2.958 229 Y HA 0.437 4.992 4.550 0.008 0.000 0.336 229 Y C 0.230 175.988 175.900 -0.237 0.000 1.160 229 Y CA -0.687 57.328 58.100 -0.141 0.000 1.292 229 Y CB -0.035 38.399 38.460 -0.043 0.000 1.306 229 Y HN 0.417 nan 8.280 nan 0.000 0.547 230 M N 1.537 120.908 119.600 -0.382 0.000 2.267 230 M HA 0.314 4.799 4.480 0.008 0.000 0.303 230 M C 0.019 176.061 176.300 -0.429 0.000 1.164 230 M CA -0.272 54.756 55.300 -0.453 0.000 1.060 230 M CB 0.853 33.045 32.600 -0.680 0.000 1.455 230 M HN 0.393 nan 8.290 nan 0.000 0.483 231 N N 0.619 119.195 118.700 -0.207 0.000 2.812 231 N HA 0.252 4.997 4.740 0.008 0.000 0.262 231 N C -2.226 173.320 175.510 0.061 0.000 1.241 231 N CA -0.129 52.893 53.050 -0.047 0.000 0.854 231 N CB 1.242 39.734 38.487 0.008 0.000 1.506 231 N HN 0.392 nan 8.380 nan 0.000 0.576 232 V N 2.189 122.187 119.914 0.140 0.000 2.509 232 V HA 0.452 4.576 4.120 0.008 0.000 0.284 232 V C 0.562 176.728 176.094 0.120 0.000 1.047 232 V CA -0.554 61.836 62.300 0.150 0.000 0.952 232 V CB 1.561 33.505 31.823 0.202 0.000 0.988 232 V HN 0.540 nan 8.190 nan 0.000 0.469 233 E N 2.959 123.217 120.200 0.096 0.000 2.199 233 E HA 0.509 4.864 4.350 0.008 0.000 0.269 233 E C -0.534 176.108 176.600 0.070 0.000 0.899 233 E CA -0.476 55.970 56.400 0.077 0.000 0.772 233 E CB 1.979 31.719 29.700 0.066 0.000 1.155 233 E HN 0.809 nan 8.360 nan 0.000 0.408 234 S N 2.059 117.795 115.700 0.061 0.000 2.585 234 S HA 0.218 4.693 4.470 0.008 0.000 0.277 234 S C 0.980 175.608 174.600 0.047 0.000 1.241 234 S CA -0.792 57.441 58.200 0.054 0.000 1.041 234 S CB 1.666 64.894 63.200 0.047 0.000 0.987 234 S HN 0.368 nan 8.310 nan 0.000 0.512 235 V N 1.734 121.676 119.914 0.046 0.000 2.591 235 V HA 0.303 4.428 4.120 0.008 0.000 0.249 235 V C 2.014 178.128 176.094 0.033 0.000 1.053 235 V CA 1.323 63.647 62.300 0.039 0.000 1.068 235 V CB -1.291 30.555 31.823 0.039 0.000 0.689 235 V HN 1.304 nan 8.190 nan 0.000 0.462 236 G N -0.111 108.710 108.800 0.035 0.000 2.485 236 G HA2 -0.218 3.747 3.960 0.008 0.000 0.181 236 G HA3 -0.218 3.747 3.960 0.008 0.000 0.181 236 G C 1.030 175.948 174.900 0.031 0.000 0.999 236 G CA 0.569 45.688 45.100 0.031 0.000 0.721 236 G HN 0.579 nan 8.290 nan 0.000 0.486 237 S N -0.348 115.373 115.700 0.035 0.000 2.481 237 S HA 0.421 4.896 4.470 0.008 0.000 0.231 237 S C 0.812 175.433 174.600 0.035 0.000 0.996 237 S CA 0.682 58.904 58.200 0.036 0.000 0.942 237 S CB 0.267 63.492 63.200 0.041 0.000 0.768 237 S HN 0.517 nan 8.310 nan 0.000 0.520 238 I N 2.098 122.689 120.570 0.035 0.000 2.499 238 I HA 0.414 4.589 4.170 0.008 0.000 0.288 238 I C -2.788 173.346 176.117 0.027 0.000 1.048 238 I CA -2.837 58.480 61.300 0.029 0.000 1.062 238 I CB 2.364 40.382 38.000 0.030 0.000 1.238 238 I HN -0.123 nan 8.210 nan 0.000 0.426 239 P HA -0.048 nan 4.420 nan 0.000 0.269 239 P C 1.149 178.462 177.300 0.022 0.000 1.205 239 P CA -0.206 62.906 63.100 0.019 0.000 0.780 239 P CB 0.439 32.146 31.700 0.011 0.000 0.858 240 V N 1.076 121.005 119.914 0.025 0.000 2.233 240 V HA -0.352 3.773 4.120 0.008 0.000 0.252 240 V C 2.030 178.135 176.094 0.017 0.000 1.063 240 V CA 2.501 64.820 62.300 0.032 0.000 1.032 240 V CB -1.752 30.095 31.823 0.039 0.000 0.645 240 V HN 0.660 nan 8.190 nan 0.000 0.446 241 D N -0.191 120.208 120.400 -0.002 0.000 2.116 241 D HA -0.293 4.352 4.640 0.008 0.000 0.193 241 D C 2.031 178.315 176.300 -0.025 0.000 0.998 241 D CA 2.028 56.010 54.000 -0.029 0.000 0.836 241 D CB -0.479 40.298 40.800 -0.038 0.000 0.951 241 D HN 0.522 nan 8.370 nan 0.000 0.449 242 Q N 0.631 120.425 119.800 -0.009 0.000 2.084 242 Q HA -0.079 4.266 4.340 0.008 0.000 0.202 242 Q C 2.840 178.842 176.000 0.004 0.000 0.978 242 Q CA 0.772 56.572 55.803 -0.005 0.000 0.844 242 Q CB -0.732 28.007 28.738 0.002 0.000 0.898 242 Q HN 0.352 nan 8.270 nan 0.000 0.426 243 V N 1.100 121.024 119.914 0.017 0.000 2.220 243 V HA -0.282 3.843 4.120 0.008 0.000 0.250 243 V C 2.496 178.608 176.094 0.029 0.000 1.056 243 V CA 2.188 64.507 62.300 0.032 0.000 1.016 243 V CB -1.393 30.460 31.823 0.049 0.000 0.639 243 V HN 0.325 nan 8.190 nan 0.000 0.446 244 V N -0.489 119.438 119.914 0.022 0.000 2.332 244 V HA -0.213 3.912 4.120 0.008 0.000 0.248 244 V C 2.254 178.337 176.094 -0.019 0.000 1.055 244 V CA 2.562 64.867 62.300 0.008 0.000 1.038 244 V CB -0.194 31.608 31.823 -0.034 0.000 0.651 244 V HN 0.320 nan 8.190 nan 0.000 0.450 245 V N 0.453 120.348 119.914 -0.032 0.000 2.270 245 V HA -0.186 3.939 4.120 0.008 0.000 0.245 245 V C 2.832 178.917 176.094 -0.015 0.000 1.043 245 V CA 2.632 64.912 62.300 -0.034 0.000 1.014 245 V CB -0.832 30.968 31.823 -0.038 0.000 0.645 245 V HN 0.510 nan 8.190 nan 0.000 0.447 246 R N -0.070 120.427 120.500 -0.005 0.000 2.148 246 R HA -0.074 4.271 4.340 0.008 0.000 0.227 246 R C 2.368 178.674 176.300 0.010 0.000 1.103 246 R CA 1.162 57.264 56.100 0.003 0.000 0.983 246 R CB -0.702 29.602 30.300 0.008 0.000 0.874 246 R HN 0.616 nan 8.270 nan 0.000 0.451 247 G N 1.523 110.332 108.800 0.015 0.000 2.480 247 G HA2 -0.258 3.707 3.960 0.008 0.000 0.216 247 G HA3 -0.258 3.707 3.960 0.008 0.000 0.216 247 G C 1.395 176.303 174.900 0.013 0.000 1.200 247 G CA 0.845 45.959 45.100 0.023 0.000 0.782 247 G HN 0.163 nan 8.290 nan 0.000 0.554 248 I N 0.816 121.388 120.570 0.003 0.000 2.145 248 I HA -0.224 3.951 4.170 0.008 0.000 0.244 248 I C 2.481 178.595 176.117 -0.006 0.000 1.075 248 I CA 1.545 62.841 61.300 -0.007 0.000 1.332 248 I CB -0.319 37.668 38.000 -0.022 0.000 1.033 248 I HN 0.103 nan 8.210 nan 0.000 0.410 249 D N 0.774 121.171 120.400 -0.005 0.000 2.087 249 D HA -0.172 4.473 4.640 0.008 0.000 0.192 249 D C 2.183 178.485 176.300 0.002 0.000 0.993 249 D CA 2.056 56.054 54.000 -0.003 0.000 0.828 249 D CB -0.181 40.618 40.800 -0.003 0.000 0.968 249 D HN 0.229 nan 8.370 nan 0.000 0.448 250 T N 1.057 115.615 114.554 0.008 0.000 2.759 250 T HA -0.165 4.190 4.350 0.008 0.000 0.269 250 T C 1.818 176.523 174.700 0.008 0.000 1.042 250 T CA 0.686 62.793 62.100 0.011 0.000 1.140 250 T CB -0.300 68.579 68.868 0.019 0.000 0.864 250 T HN 0.045 nan 8.240 nan 0.000 0.455 251 L N 1.287 122.514 121.223 0.008 0.000 1.932 251 L HA -0.114 4.230 4.340 0.008 0.000 0.217 251 L C 2.635 179.505 176.870 0.001 0.000 1.077 251 L CA 1.973 56.817 54.840 0.006 0.000 0.765 251 L CB -1.154 40.908 42.059 0.006 0.000 0.888 251 L HN 0.232 nan 8.230 nan 0.000 0.433 252 Q N -0.764 119.035 119.800 -0.002 0.000 2.182 252 Q HA -0.317 4.028 4.340 0.008 0.000 0.213 252 Q C 2.149 178.146 176.000 -0.004 0.000 1.000 252 Q CA 2.492 58.292 55.803 -0.005 0.000 0.889 252 Q CB -0.047 28.686 28.738 -0.007 0.000 0.932 252 Q HN 0.532 nan 8.270 nan 0.000 0.415 253 K N 0.235 120.634 120.400 -0.002 0.000 1.965 253 K HA -0.190 4.135 4.320 0.008 0.000 0.214 253 K C 2.053 178.650 176.600 -0.005 0.000 1.046 253 K CA 1.884 58.170 56.287 -0.003 0.000 0.944 253 K CB -0.245 32.255 32.500 0.001 0.000 0.726 253 K HN 0.279 nan 8.250 nan 0.000 0.441 254 K N 0.882 121.279 120.400 -0.006 0.000 2.442 254 K HA -0.060 4.265 4.320 0.008 0.000 0.198 254 K C 1.734 178.329 176.600 -0.007 0.000 1.044 254 K CA 1.017 57.298 56.287 -0.009 0.000 0.948 254 K CB -0.117 32.377 32.500 -0.009 0.000 0.762 254 K HN -0.096 nan 8.250 nan 0.000 0.472 255 V N 1.393 121.304 119.914 -0.005 0.000 2.379 255 V HA -0.146 3.979 4.120 0.008 0.000 0.245 255 V C 2.545 178.636 176.094 -0.005 0.000 1.044 255 V CA 1.902 64.200 62.300 -0.004 0.000 1.036 255 V CB -0.288 31.532 31.823 -0.004 0.000 0.664 255 V HN 0.566 nan 8.190 nan 0.000 0.453 256 A N 0.378 123.194 122.820 -0.006 0.000 1.970 256 A HA -0.119 4.206 4.320 0.008 0.000 0.216 256 A C 2.465 180.045 177.584 -0.007 0.000 1.170 256 A CA 1.516 53.549 52.037 -0.006 0.000 0.645 256 A CB -0.604 18.393 19.000 -0.005 0.000 0.816 256 A HN 0.643 nan 8.150 nan 0.000 0.447 257 S N -0.317 115.377 115.700 -0.010 0.000 2.465 257 S HA -0.093 4.382 4.470 0.008 0.000 0.241 257 S C 1.710 176.303 174.600 -0.012 0.000 1.000 257 S CA 1.351 59.543 58.200 -0.013 0.000 0.964 257 S CB -0.570 62.619 63.200 -0.019 0.000 0.763 257 S HN 0.489 nan 8.310 nan 0.000 0.512 258 I N 0.072 120.636 120.570 -0.010 0.000 2.368 258 I HA 0.026 4.201 4.170 0.008 0.000 0.238 258 I C 2.272 178.386 176.117 -0.006 0.000 1.076 258 I CA 0.532 61.827 61.300 -0.008 0.000 1.397 258 I CB -0.327 37.669 38.000 -0.006 0.000 1.141 258 I HN 0.280 nan 8.210 nan 0.000 0.430 259 L N 0.673 121.894 121.223 -0.005 0.000 2.211 259 L HA -0.250 4.095 4.340 0.008 0.000 0.216 259 L C 2.019 178.887 176.870 -0.003 0.000 1.092 259 L CA 1.826 56.663 54.840 -0.003 0.000 0.767 259 L CB -0.590 41.467 42.059 -0.003 0.000 0.894 259 L HN 0.254 nan 8.230 nan 0.000 0.437 260 L N -1.162 120.058 121.223 -0.004 0.000 2.121 260 L HA 0.186 4.531 4.340 0.008 0.000 0.200 260 L C 2.462 179.330 176.870 -0.004 0.000 1.077 260 L CA 1.664 56.502 54.840 -0.003 0.000 0.766 260 L CB -0.918 41.139 42.059 -0.005 0.000 0.931 260 L HN 0.120 nan 8.230 nan 0.000 0.452 261 A N -0.271 122.545 122.820 -0.006 0.000 1.978 261 A HA -0.225 4.100 4.320 0.008 0.000 0.220 261 A C 2.333 179.915 177.584 -0.005 0.000 1.170 261 A CA 2.052 54.085 52.037 -0.007 0.000 0.636 261 A CB -1.103 17.891 19.000 -0.010 0.000 0.810 261 A HN 0.573 nan 8.150 nan 0.000 0.448 262 L N -0.490 120.731 121.223 -0.004 0.000 2.012 262 L HA -0.172 4.173 4.340 0.008 0.000 0.210 262 L C 2.491 179.361 176.870 -0.001 0.000 1.073 262 L CA 2.258 57.096 54.840 -0.002 0.000 0.748 262 L CB -0.467 41.591 42.059 -0.002 0.000 0.891 262 L HN 0.418 nan 8.230 nan 0.000 0.431 263 T N -0.858 113.696 114.554 -0.000 0.000 2.962 263 T HA -0.179 4.176 4.350 0.008 0.000 0.270 263 T C 1.445 176.147 174.700 0.003 0.000 1.088 263 T CA 1.030 63.131 62.100 0.002 0.000 1.127 263 T CB -0.185 68.684 68.868 0.002 0.000 0.883 263 T HN 0.490 nan 8.240 nan 0.000 0.493 264 Q N -0.329 119.472 119.800 0.002 0.000 2.247 264 Q HA 0.374 4.719 4.340 0.008 0.000 0.205 264 Q C 1.544 177.545 176.000 0.002 0.000 0.896 264 Q CA 0.079 55.884 55.803 0.003 0.000 0.950 264 Q CB 0.086 28.825 28.738 0.001 0.000 1.054 264 Q HN 0.432 nan 8.270 nan 0.000 0.482 265 M N -0.840 118.761 119.600 0.001 0.000 2.249 265 M HA 0.044 4.529 4.480 0.008 0.000 0.318 265 M C -0.055 176.246 176.300 0.002 0.000 0.930 265 M CA 0.279 55.579 55.300 -0.000 0.000 1.080 265 M CB 0.866 33.464 32.600 -0.003 0.000 1.797 265 M HN 0.071 nan 8.290 nan 0.000 0.619 266 D N 0.833 121.236 120.400 0.005 0.000 2.107 266 D HA -0.151 4.494 4.640 0.008 0.000 0.204 266 D C 0.989 177.296 176.300 0.012 0.000 0.978 266 D CA 1.100 55.104 54.000 0.007 0.000 0.852 266 D CB -0.275 40.529 40.800 0.007 0.000 1.008 266 D HN 0.360 nan 8.370 nan 0.000 0.458 267 Q N 0.548 120.357 119.800 0.015 0.000 2.380 267 Q HA -0.031 4.314 4.340 0.008 0.000 0.254 267 Q C -0.241 175.776 176.000 0.028 0.000 0.927 267 Q CA 0.165 55.983 55.803 0.024 0.000 0.950 267 Q CB 0.113 28.865 28.738 0.023 0.000 1.206 267 Q HN 0.085 nan 8.270 nan 0.000 0.414 268 D N -0.893 119.518 120.400 0.020 0.000 2.871 268 D HA 0.038 4.683 4.640 0.008 0.000 0.291 268 D C 0.964 177.265 176.300 0.002 0.000 1.150 268 D CA 0.590 54.598 54.000 0.013 0.000 0.999 268 D CB 0.513 41.315 40.800 0.003 0.000 1.452 268 D HN -0.025 nan 8.370 nan 0.000 0.465 269 K N -0.011 120.388 120.400 -0.003 0.000 2.128 269 K HA 0.165 4.490 4.320 0.008 0.000 0.202 269 K C 1.982 178.583 176.600 0.001 0.000 1.050 269 K CA 0.667 56.946 56.287 -0.013 0.000 0.966 269 K CB -0.145 32.347 32.500 -0.014 0.000 0.759 269 K HN -0.009 nan 8.250 nan 0.000 0.454 270 V N 1.775 121.698 119.914 0.016 0.000 2.453 270 V HA -0.187 3.938 4.120 0.008 0.000 0.247 270 V C 1.981 178.108 176.094 0.055 0.000 1.048 270 V CA 1.607 63.924 62.300 0.028 0.000 1.049 270 V CB -0.539 31.297 31.823 0.023 0.000 0.672 270 V HN 0.359 nan 8.190 nan 0.000 0.457 271 N N -0.920 117.821 118.700 0.067 0.000 2.131 271 N HA 0.039 4.784 4.740 0.008 0.000 0.190 271 N C 0.200 175.848 175.510 0.230 0.000 1.055 271 N CA 1.262 54.379 53.050 0.112 0.000 0.853 271 N CB 0.311 38.853 38.487 0.092 0.000 1.035 271 N HN 0.382 nan 8.380 nan 0.000 0.440 272 F N 0.000 119.950 119.950 -0.000 0.000 2.286 272 F HA 0.000 4.532 4.527 0.008 0.000 0.279 272 F CA 0.000 58.000 58.000 0.000 0.000 1.383 272 F CB 0.000 39.000 39.000 0.000 0.000 1.145 272 F HN 0.000 nan 8.300 nan 0.000 0.574