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 8aat_1_A DATA FIRST_RESID 3 DATA SEQUENCE SSWWSHVEMG PPDPILGVTE AFKRDTNSKK MNLGVGAYRD DNGKPYVLNC DATA SEQUENCE VRKAEAMIAA KKXMDKEYLP IAGLADFTRA SAELALGENS EAFKSGRYVT DATA SEQUENCE VQGISGTGSL RVGANFLQRF FKFSXXRDXX VYLPKPSWGN HTPIFRDAGL DATA SEQUENCE XQLQAYRYYD PKTCSLDFTG AMEDISKIPE KSIILLHACA HNPTGVDPRQ DATA SEQUENCE EQWKELASVV KKRNLLAYFD MAYQGFASGD INRDAWALRH FIEQGIDVVL DATA SEQUENCE SQSYAKNMGL YGERAGAFTV ICRDAEEAKR VESQLKILIR PMYSNPPMNG DATA SEQUENCE ARIASLILNT PELRKEWLVE VKGMADRIIS MRTQLVSNLK KEGSSHNWQH DATA SEQUENCE ITDQIGMFCF TGLKPEQVER LTKEFSIYMT KDGRISVAGV ASSNVGYLAH DATA SEQUENCE AIHQXVTK 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 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.068 174.600 -0.887 0.000 1.055 3 S CA 0.000 57.675 58.200 -0.875 0.000 1.107 3 S CB 0.000 62.295 63.200 -1.508 0.000 0.593 4 S N -0.367 115.007 115.700 -0.543 0.000 3.706 4 S HA -0.192 4.437 4.470 0.266 0.000 0.363 4 S C 0.578 174.967 174.600 -0.351 0.000 0.999 4 S CA 1.064 59.075 58.200 -0.315 0.000 1.143 4 S CB -2.896 60.185 63.200 -0.200 0.000 0.902 4 S HN 0.780 nan 8.310 nan 0.000 0.476 5 W N -0.348 120.674 121.300 -0.463 0.000 2.467 5 W HA 0.302 5.122 4.660 0.267 0.000 0.275 5 W C 1.661 177.725 176.519 -0.758 0.000 1.239 5 W CA 0.205 57.029 57.345 -0.870 0.000 1.266 5 W CB -0.120 28.328 29.460 -1.687 0.000 1.112 5 W HN 0.710 nan 8.180 nan 0.000 0.576 6 W N -0.249 121.243 121.300 0.320 0.000 2.818 6 W HA 0.148 4.968 4.660 0.267 0.000 0.403 6 W C 2.071 178.610 176.519 0.033 0.000 0.991 6 W CA 0.171 57.587 57.345 0.118 0.000 1.925 6 W CB -0.590 28.909 29.460 0.066 0.000 1.166 6 W HN -0.247 nan 8.180 nan 0.000 0.605 7 S N 0.286 116.147 115.700 0.268 0.000 2.440 7 S HA -0.293 4.337 4.470 0.266 0.000 0.238 7 S C 1.585 176.295 174.600 0.183 0.000 1.010 7 S CA 1.689 59.998 58.200 0.181 0.000 0.972 7 S CB -0.812 62.458 63.200 0.116 0.000 0.774 7 S HN 0.539 nan 8.310 nan 0.000 0.501 8 H N 0.341 119.487 119.070 0.127 0.000 2.539 8 H HA 0.369 5.085 4.556 0.267 0.000 0.269 8 H C 0.102 175.503 175.328 0.122 0.000 0.980 8 H CA -0.216 55.896 56.048 0.106 0.000 1.152 8 H CB -0.903 28.913 29.762 0.091 0.000 1.407 8 H HN 0.271 nan 8.280 nan 0.000 0.564 9 V N 2.536 122.266 119.914 -0.306 0.000 2.455 9 V HA 0.057 4.337 4.120 0.266 0.000 0.273 9 V C 0.354 176.416 176.094 -0.053 0.000 1.045 9 V CA -0.154 62.034 62.300 -0.187 0.000 0.976 9 V CB 0.975 32.716 31.823 -0.136 0.000 0.993 9 V HN 0.336 nan 8.190 nan 0.000 0.475 10 E N 3.130 123.312 120.200 -0.031 0.000 2.283 10 E HA 0.398 4.907 4.350 0.266 0.000 0.271 10 E C -0.184 176.406 176.600 -0.017 0.000 1.031 10 E CA -0.926 55.470 56.400 -0.007 0.000 0.868 10 E CB 1.433 31.137 29.700 0.008 0.000 1.094 10 E HN 0.622 nan 8.360 nan 0.000 0.401 11 M N 2.053 121.648 119.600 -0.010 0.000 2.238 11 M HA 0.172 4.812 4.480 0.266 0.000 0.350 11 M C 0.124 176.415 176.300 -0.015 0.000 1.321 11 M CA 0.244 55.535 55.300 -0.014 0.000 1.097 11 M CB 0.533 33.129 32.600 -0.007 0.000 1.713 11 M HN 0.487 nan 8.290 nan 0.000 0.455 12 G N 5.523 114.309 108.800 -0.023 0.000 2.606 12 G HA2 0.499 4.619 3.960 0.266 0.000 0.252 12 G HA3 0.499 4.619 3.960 0.266 0.000 0.252 12 G C -2.490 172.399 174.900 -0.018 0.000 1.206 12 G CA -1.115 43.971 45.100 -0.023 0.000 0.861 12 G HN 0.669 nan 8.290 nan 0.000 0.561 13 P HA 0.287 nan 4.420 nan 0.000 0.271 13 P C -2.351 174.939 177.300 -0.016 0.000 1.218 13 P CA -0.960 62.132 63.100 -0.013 0.000 0.780 13 P CB 0.182 31.874 31.700 -0.013 0.000 0.901 14 P HA 0.257 nan 4.420 nan 0.000 0.277 14 P C -0.767 176.526 177.300 -0.011 0.000 1.240 14 P CA -0.163 62.931 63.100 -0.010 0.000 0.798 14 P CB 0.337 32.035 31.700 -0.003 0.000 0.979 15 D N 1.347 121.740 120.400 -0.011 0.000 2.295 15 D HA 0.158 4.958 4.640 0.266 0.000 0.248 15 D C -1.577 174.722 176.300 -0.000 0.000 1.154 15 D CA -2.040 51.952 54.000 -0.013 0.000 0.857 15 D CB 0.752 41.541 40.800 -0.019 0.000 1.117 15 D HN 0.089 nan 8.370 nan 0.000 0.468 16 P HA -0.079 nan 4.420 nan 0.000 0.216 16 P C 1.596 178.911 177.300 0.024 0.000 1.153 16 P CA 0.763 63.871 63.100 0.014 0.000 0.848 16 P CB 0.263 31.969 31.700 0.010 0.000 0.787 17 I N -1.422 119.159 120.570 0.019 0.000 2.286 17 I HA -0.213 4.117 4.170 0.266 0.000 0.248 17 I C 2.191 178.326 176.117 0.031 0.000 1.115 17 I CA 1.109 62.427 61.300 0.030 0.000 1.392 17 I CB -0.658 37.359 38.000 0.028 0.000 1.065 17 I HN -0.040 nan 8.210 nan 0.000 0.418 18 L N 1.303 122.539 121.223 0.021 0.000 2.083 18 L HA -0.074 4.426 4.340 0.266 0.000 0.209 18 L C 2.433 179.318 176.870 0.024 0.000 1.083 18 L CA 2.006 56.856 54.840 0.018 0.000 0.752 18 L CB -1.165 40.899 42.059 0.009 0.000 0.899 18 L HN 0.165 nan 8.230 nan 0.000 0.433 19 G N -1.285 107.532 108.800 0.028 0.000 2.446 19 G HA2 -0.221 3.899 3.960 0.266 0.000 0.217 19 G HA3 -0.221 3.899 3.960 0.266 0.000 0.217 19 G C 1.565 176.497 174.900 0.054 0.000 1.168 19 G CA 1.128 46.250 45.100 0.037 0.000 0.771 19 G HN 0.307 nan 8.290 nan 0.000 0.551 20 V N 0.746 120.703 119.914 0.071 0.000 2.343 20 V HA -0.185 4.095 4.120 0.266 0.000 0.247 20 V C 3.131 179.258 176.094 0.056 0.000 1.051 20 V CA 2.355 64.721 62.300 0.110 0.000 1.036 20 V CB -0.945 30.955 31.823 0.128 0.000 0.654 20 V HN 0.379 nan 8.190 nan 0.000 0.451 21 T N -0.910 113.668 114.554 0.040 0.000 2.821 21 T HA -0.148 4.361 4.350 0.266 0.000 0.267 21 T C 1.962 176.702 174.700 0.067 0.000 1.046 21 T CA 1.259 63.388 62.100 0.048 0.000 1.139 21 T CB -0.206 68.681 68.868 0.031 0.000 0.871 21 T HN 0.373 nan 8.240 nan 0.000 0.454 22 E N 1.137 121.350 120.200 0.021 0.000 2.072 22 E HA 0.029 4.539 4.350 0.266 0.000 0.191 22 E C 2.461 179.026 176.600 -0.057 0.000 0.985 22 E CA 1.115 57.511 56.400 -0.005 0.000 0.801 22 E CB -0.552 29.148 29.700 -0.000 0.000 0.750 22 E HN 0.477 nan 8.360 nan 0.000 0.452 23 A N 0.494 123.270 122.820 -0.074 0.000 1.898 23 A HA -0.157 4.323 4.320 0.266 0.000 0.216 23 A C 2.133 179.465 177.584 -0.420 0.000 1.181 23 A CA 1.240 53.199 52.037 -0.130 0.000 0.620 23 A CB -0.818 18.194 19.000 0.019 0.000 0.819 23 A HN 0.322 nan 8.150 nan 0.000 0.442 24 F N 0.772 120.249 119.950 -0.789 0.000 2.095 24 F HA -0.170 4.519 4.527 0.270 0.000 0.298 24 F C 2.065 177.628 175.800 -0.396 0.000 1.104 24 F CA 2.248 59.656 58.000 -0.985 0.000 1.232 24 F CB -0.229 38.390 39.000 -0.634 0.000 0.987 24 F HN 0.110 nan 8.300 nan 0.000 0.475 25 K N -0.071 120.120 120.400 -0.348 0.000 2.097 25 K HA -0.139 4.341 4.320 0.266 0.000 0.206 25 K C 2.226 178.649 176.600 -0.295 0.000 1.049 25 K CA 1.426 57.528 56.287 -0.308 0.000 0.933 25 K CB -0.130 32.325 32.500 -0.075 0.000 0.717 25 K HN 0.300 nan 8.250 nan 0.000 0.442 26 R N 0.676 121.036 120.500 -0.233 0.000 2.153 26 R HA -0.030 4.470 4.340 0.266 0.000 0.218 26 R C 0.494 176.701 176.300 -0.156 0.000 1.072 26 R CA 0.268 56.276 56.100 -0.152 0.000 0.990 26 R CB -0.106 30.140 30.300 -0.089 0.000 0.889 26 R HN 0.168 nan 8.270 nan 0.000 0.452 27 D N 0.702 120.971 120.400 -0.218 0.000 2.455 27 D HA -0.054 4.746 4.640 0.266 0.000 0.241 27 D C 0.851 177.064 176.300 -0.145 0.000 1.138 27 D CA 0.527 54.452 54.000 -0.126 0.000 0.877 27 D CB 1.402 42.182 40.800 -0.033 0.000 1.187 27 D HN 0.155 nan 8.370 nan 0.000 0.451 28 T N 0.436 114.947 114.554 -0.072 0.000 3.044 28 T HA -0.008 4.502 4.350 0.266 0.000 0.250 28 T C 0.923 175.594 174.700 -0.047 0.000 1.081 28 T CA -0.563 61.497 62.100 -0.067 0.000 1.040 28 T CB -0.024 68.815 68.868 -0.047 0.000 0.962 28 T HN 0.261 nan 8.240 nan 0.000 0.506 29 N N 3.037 121.724 118.700 -0.021 0.000 2.438 29 N HA 0.024 4.924 4.740 0.266 0.000 0.267 29 N C 1.288 176.789 175.510 -0.015 0.000 1.222 29 N CA 0.486 53.532 53.050 -0.006 0.000 0.930 29 N CB 1.221 39.725 38.487 0.029 0.000 1.083 29 N HN 0.363 nan 8.380 nan 0.000 0.476 30 S N 2.965 118.647 115.700 -0.029 0.000 2.547 30 S HA -0.066 4.564 4.470 0.266 0.000 0.235 30 S C 1.273 175.856 174.600 -0.028 0.000 0.980 30 S CA 0.764 58.946 58.200 -0.030 0.000 0.941 30 S CB -0.062 63.118 63.200 -0.034 0.000 0.763 30 S HN 0.643 nan 8.310 nan 0.000 0.532 31 K N 1.559 121.931 120.400 -0.045 0.000 2.404 31 K HA 0.135 4.615 4.320 0.266 0.000 0.194 31 K C 0.420 177.049 176.600 0.050 0.000 1.023 31 K CA -0.178 56.038 56.287 -0.119 0.000 1.094 31 K CB 0.142 32.452 32.500 -0.316 0.000 0.841 31 K HN 0.656 nan 8.250 nan 0.000 0.523 32 K N 0.671 121.167 120.400 0.160 0.000 2.518 32 K HA 0.007 4.487 4.320 0.266 0.000 0.276 32 K C -0.378 176.499 176.600 0.461 0.000 0.974 32 K CA 0.524 57.025 56.287 0.357 0.000 0.986 32 K CB 0.530 33.229 32.500 0.331 0.000 0.901 32 K HN -0.100 nan 8.250 nan 0.000 0.497 33 M N 2.022 121.943 119.600 0.534 0.000 2.393 33 M HA 0.175 4.815 4.480 0.266 0.000 0.299 33 M C -0.987 175.456 176.300 0.238 0.000 1.103 33 M CA -0.912 54.598 55.300 0.349 0.000 0.910 33 M CB 2.241 34.984 32.600 0.238 0.000 1.659 33 M HN 0.667 nan 8.290 nan 0.000 0.445 34 N N 3.475 122.053 118.700 -0.202 0.000 2.546 34 N HA 0.389 5.289 4.740 0.266 0.000 0.238 34 N C -0.856 174.533 175.510 -0.202 0.000 0.984 34 N CA -0.227 52.511 53.050 -0.520 0.000 0.935 34 N CB 0.556 38.206 38.487 -1.395 0.000 1.122 34 N HN 0.747 nan 8.380 nan 0.000 0.510 35 L N 1.940 123.133 121.223 -0.049 0.000 2.872 35 L HA 0.402 4.902 4.340 0.266 0.000 0.245 35 L C 1.485 178.385 176.870 0.050 0.000 1.211 35 L CA -0.174 54.666 54.840 0.000 0.000 1.013 35 L CB 0.557 42.628 42.059 0.020 0.000 1.326 35 L HN 0.564 nan 8.230 nan 0.000 0.525 36 G N -0.574 108.239 108.800 0.021 0.000 3.159 36 G HA2 0.057 4.177 3.960 0.266 0.000 0.232 36 G HA3 0.057 4.177 3.960 0.266 0.000 0.232 36 G C 0.398 175.343 174.900 0.075 0.000 1.116 36 G CA -0.005 45.135 45.100 0.068 0.000 0.767 36 G HN 0.062 nan 8.290 nan 0.000 0.547 37 V N 1.782 121.707 119.914 0.019 0.000 2.540 37 V HA 0.449 4.729 4.120 0.266 0.000 0.297 37 V C 1.460 177.635 176.094 0.134 0.000 1.024 37 V CA 0.967 63.276 62.300 0.015 0.000 1.105 37 V CB 1.281 33.054 31.823 -0.084 0.000 0.938 37 V HN 0.139 nan 8.190 nan 0.000 0.482 38 G N 4.885 113.777 108.800 0.152 0.000 3.088 38 G HA2 0.555 4.675 3.960 0.266 0.000 0.217 38 G HA3 0.555 4.675 3.960 0.266 0.000 0.217 38 G C 0.258 175.288 174.900 0.217 0.000 1.159 38 G CA 0.565 45.839 45.100 0.290 0.000 0.760 38 G HN 1.150 nan 8.290 nan 0.000 0.550 39 A N -0.678 122.171 122.820 0.049 0.000 2.479 39 A HA 0.661 5.141 4.320 0.266 0.000 0.296 39 A C -1.235 176.405 177.584 0.095 0.000 1.121 39 A CA -0.896 51.105 52.037 -0.059 0.000 0.743 39 A CB 1.195 19.864 19.000 -0.551 0.000 1.323 39 A HN 0.181 nan 8.150 nan 0.000 0.415 40 Y N 1.298 121.707 120.300 0.182 0.000 2.480 40 Y HA 0.458 5.169 4.550 0.268 0.000 0.338 40 Y C 0.289 176.279 175.900 0.150 0.000 1.220 40 Y CA 0.695 58.957 58.100 0.270 0.000 1.430 40 Y CB 0.525 39.304 38.460 0.531 0.000 1.311 40 Y HN 0.571 nan 8.280 nan 0.000 0.575 41 R N 4.124 124.225 120.500 -0.666 0.000 2.673 41 R HA 0.201 4.701 4.340 0.266 0.000 0.281 41 R C -0.905 174.921 176.300 -0.790 0.000 0.991 41 R CA -0.918 54.899 56.100 -0.471 0.000 0.896 41 R CB 1.311 31.446 30.300 -0.274 0.000 1.201 41 R HN 0.883 nan 8.270 nan 0.000 0.457 42 D N -0.151 120.045 120.400 -0.339 0.000 2.414 42 D HA -0.031 4.768 4.640 0.266 0.000 0.259 42 D C 0.519 176.710 176.300 -0.181 0.000 1.269 42 D CA -0.304 53.558 54.000 -0.231 0.000 1.028 42 D CB 0.529 41.280 40.800 -0.081 0.000 1.093 42 D HN 0.403 nan 8.370 nan 0.000 0.545 43 D N -1.593 118.740 120.400 -0.112 0.000 2.265 43 D HA -0.135 4.665 4.640 0.266 0.000 0.208 43 D C 0.695 176.964 176.300 -0.052 0.000 0.977 43 D CA 1.044 54.998 54.000 -0.076 0.000 0.871 43 D CB -0.232 40.536 40.800 -0.052 0.000 0.925 43 D HN 0.438 nan 8.370 nan 0.000 0.485 44 N N -1.192 117.484 118.700 -0.040 0.000 2.268 44 N HA 0.219 5.119 4.740 0.266 0.000 0.204 44 N C 0.722 176.223 175.510 -0.014 0.000 1.124 44 N CA 0.377 53.418 53.050 -0.015 0.000 0.838 44 N CB 0.948 39.437 38.487 0.002 0.000 0.994 44 N HN 0.112 nan 8.380 nan 0.000 0.489 45 G N 0.961 109.735 108.800 -0.044 0.000 2.198 45 G HA2 -0.322 3.798 3.960 0.266 0.000 0.260 45 G HA3 -0.322 3.798 3.960 0.266 0.000 0.260 45 G C -0.162 174.725 174.900 -0.023 0.000 1.025 45 G CA 0.328 45.401 45.100 -0.045 0.000 0.769 45 G HN 0.293 nan 8.290 nan 0.000 0.507 46 K N -0.015 120.377 120.400 -0.014 0.000 2.267 46 K HA 0.534 5.014 4.320 0.266 0.000 0.246 46 K C -2.593 174.045 176.600 0.063 0.000 0.954 46 K CA -2.408 53.897 56.287 0.030 0.000 0.824 46 K CB 2.041 34.575 32.500 0.056 0.000 1.167 46 K HN -0.084 nan 8.250 nan 0.000 0.431 47 P HA -0.093 nan 4.420 nan 0.000 0.266 47 P C -1.545 175.914 177.300 0.265 0.000 1.195 47 P CA 0.240 63.421 63.100 0.135 0.000 0.768 47 P CB 0.227 31.976 31.700 0.082 0.000 0.838 48 Y N 3.183 123.606 120.300 0.206 0.000 2.326 48 Y HA 0.448 5.156 4.550 0.264 0.000 0.329 48 Y C -1.308 174.735 175.900 0.238 0.000 0.973 48 Y CA -0.973 57.269 58.100 0.237 0.000 1.162 48 Y CB 1.187 39.858 38.460 0.351 0.000 1.147 48 Y HN 0.029 nan 8.280 nan 0.000 0.456 49 V N 7.663 127.431 119.914 -0.244 0.000 2.364 49 V HA 0.247 4.527 4.120 0.266 0.000 0.272 49 V C -0.118 175.636 176.094 -0.568 0.000 1.036 49 V CA -0.782 61.368 62.300 -0.249 0.000 0.880 49 V CB 0.633 32.406 31.823 -0.084 0.000 0.991 49 V HN 0.610 nan 8.190 nan 0.000 0.460 50 L N 4.099 125.023 121.223 -0.498 0.000 2.483 50 L HA 0.141 4.641 4.340 0.266 0.000 0.275 50 L C 1.591 178.365 176.870 -0.160 0.000 1.220 50 L CA 0.720 55.326 54.840 -0.390 0.000 0.833 50 L CB -0.455 41.568 42.059 -0.060 0.000 1.102 50 L HN 0.580 nan 8.230 nan 0.000 0.490 51 N N 0.172 118.842 118.700 -0.050 0.000 2.084 51 N HA -0.174 4.726 4.740 0.266 0.000 0.190 51 N C 1.802 177.322 175.510 0.018 0.000 1.030 51 N CA 1.786 54.843 53.050 0.011 0.000 0.849 51 N CB -0.069 38.458 38.487 0.066 0.000 1.012 51 N HN 0.889 nan 8.380 nan 0.000 0.423 52 C N -1.328 118.001 119.300 0.048 0.000 2.419 52 C HA 0.045 4.664 4.460 0.266 0.000 0.281 52 C C 2.409 177.399 174.990 -0.001 0.000 1.336 52 C CA -0.075 58.972 59.018 0.049 0.000 1.770 52 C CB -1.260 26.549 27.740 0.116 0.000 1.929 52 C HN 0.147 nan 8.230 nan 0.000 0.509 53 V N 1.407 121.309 119.914 -0.021 0.000 2.323 53 V HA -0.119 4.161 4.120 0.266 0.000 0.244 53 V C 3.097 179.166 176.094 -0.042 0.000 1.041 53 V CA 1.858 64.127 62.300 -0.051 0.000 1.025 53 V CB -0.698 31.088 31.823 -0.062 0.000 0.656 53 V HN 0.404 nan 8.190 nan 0.000 0.451 54 R N 0.858 121.338 120.500 -0.034 0.000 2.094 54 R HA -0.158 4.342 4.340 0.266 0.000 0.239 54 R C 2.249 178.539 176.300 -0.016 0.000 1.137 54 R CA 1.601 57.688 56.100 -0.023 0.000 0.943 54 R CB -0.788 29.504 30.300 -0.014 0.000 0.850 54 R HN 0.535 nan 8.270 nan 0.000 0.433 55 K N 0.236 120.630 120.400 -0.009 0.000 2.032 55 K HA -0.091 4.388 4.320 0.266 0.000 0.209 55 K C 2.160 178.751 176.600 -0.015 0.000 1.048 55 K CA 1.594 57.878 56.287 -0.005 0.000 0.927 55 K CB -0.259 32.244 32.500 0.006 0.000 0.712 55 K HN 0.168 nan 8.250 nan 0.000 0.441 56 A N 1.678 124.482 122.820 -0.026 0.000 1.902 56 A HA -0.226 4.254 4.320 0.266 0.000 0.217 56 A C 2.012 179.571 177.584 -0.041 0.000 1.181 56 A CA 1.579 53.592 52.037 -0.040 0.000 0.623 56 A CB -0.430 18.532 19.000 -0.063 0.000 0.818 56 A HN 0.319 nan 8.150 nan 0.000 0.443 57 E N -0.490 119.686 120.200 -0.040 0.000 2.051 57 E HA -0.139 4.371 4.350 0.266 0.000 0.192 57 E C 2.323 178.907 176.600 -0.028 0.000 0.991 57 E CA 0.987 57.365 56.400 -0.037 0.000 0.799 57 E CB -0.261 29.419 29.700 -0.034 0.000 0.748 57 E HN 0.615 nan 8.360 nan 0.000 0.449 58 A N 0.656 123.463 122.820 -0.021 0.000 1.933 58 A HA -0.203 4.277 4.320 0.266 0.000 0.218 58 A C 2.099 179.674 177.584 -0.015 0.000 1.175 58 A CA 1.332 53.360 52.037 -0.014 0.000 0.628 58 A CB -0.411 18.584 19.000 -0.009 0.000 0.814 58 A HN 0.192 nan 8.150 nan 0.000 0.444 59 M N -0.876 118.713 119.600 -0.017 0.000 2.117 59 M HA -0.088 4.552 4.480 0.266 0.000 0.262 59 M C 2.006 178.294 176.300 -0.020 0.000 1.065 59 M CA 1.552 56.842 55.300 -0.017 0.000 1.114 59 M CB -0.364 32.225 32.600 -0.018 0.000 1.361 59 M HN 0.432 nan 8.290 nan 0.000 0.408 60 I N -0.408 120.146 120.570 -0.026 0.000 2.252 60 I HA -0.238 4.091 4.170 0.266 0.000 0.245 60 I C 2.591 178.693 176.117 -0.024 0.000 1.102 60 I CA 1.097 62.380 61.300 -0.029 0.000 1.385 60 I CB -0.522 37.455 38.000 -0.039 0.000 1.064 60 I HN 0.249 nan 8.210 nan 0.000 0.414 61 A N 0.806 123.612 122.820 -0.022 0.000 1.877 61 A HA -0.184 4.296 4.320 0.266 0.000 0.216 61 A C 2.547 180.121 177.584 -0.015 0.000 1.186 61 A CA 1.897 53.922 52.037 -0.019 0.000 0.620 61 A CB -0.914 18.076 19.000 -0.017 0.000 0.822 61 A HN 0.419 nan 8.150 nan 0.000 0.443 62 A N -0.257 122.555 122.820 -0.014 0.000 1.972 62 A HA -0.152 4.328 4.320 0.266 0.000 0.219 62 A C 2.003 179.580 177.584 -0.011 0.000 1.169 62 A CA 1.704 53.734 52.037 -0.011 0.000 0.635 62 A CB -0.379 18.616 19.000 -0.009 0.000 0.810 62 A HN 0.547 nan 8.150 nan 0.000 0.446 63 K N -0.633 119.760 120.400 -0.013 0.000 2.459 63 K HA 0.020 4.500 4.320 0.266 0.000 0.193 63 K C -0.182 176.409 176.600 -0.014 0.000 1.030 63 K CA 0.065 56.345 56.287 -0.013 0.000 1.026 63 K CB 0.044 32.535 32.500 -0.014 0.000 0.809 63 K HN 0.189 nan 8.250 nan 0.000 0.504 67 D N 1.070 121.454 120.400 -0.027 0.000 2.433 67 D HA 0.305 5.105 4.640 0.266 0.000 0.255 67 D C -0.275 176.001 176.300 -0.040 0.000 1.226 67 D CA -0.192 53.788 54.000 -0.034 0.000 1.015 67 D CB 0.844 41.624 40.800 -0.033 0.000 1.091 67 D HN 0.567 nan 8.370 nan 0.000 0.527 68 K N -0.684 119.683 120.400 -0.054 0.000 2.646 68 K HA 0.122 4.602 4.320 0.266 0.000 0.206 68 K C -0.441 176.103 176.600 -0.093 0.000 1.069 68 K CA -0.490 55.758 56.287 -0.064 0.000 1.067 68 K CB 0.595 33.056 32.500 -0.065 0.000 0.807 68 K HN 0.347 nan 8.250 nan 0.000 0.482 69 E N 0.590 120.742 120.200 -0.080 0.000 2.398 69 E HA -0.007 4.503 4.350 0.266 0.000 0.263 69 E C -0.120 176.464 176.600 -0.027 0.000 1.046 69 E CA 0.108 56.447 56.400 -0.101 0.000 0.908 69 E CB 0.321 29.990 29.700 -0.051 0.000 0.963 69 E HN 0.021 nan 8.360 nan 0.000 0.431 70 Y N 0.812 121.112 120.300 0.000 0.000 2.805 70 Y HA -0.096 4.613 4.550 0.266 0.000 0.337 70 Y C 1.061 176.965 175.900 0.006 0.000 1.252 70 Y CA 0.452 58.556 58.100 0.006 0.000 1.515 70 Y CB 0.042 38.508 38.460 0.011 0.000 1.305 70 Y HN 0.262 nan 8.280 nan 0.000 0.600 71 L N 5.361 126.704 121.223 0.199 0.000 2.399 71 L HA 0.369 4.869 4.340 0.266 0.000 0.265 71 L C -1.959 174.966 176.870 0.091 0.000 1.089 71 L CA -2.034 52.870 54.840 0.107 0.000 0.802 71 L CB 1.045 43.149 42.059 0.075 0.000 1.180 71 L HN 0.430 nan 8.230 nan 0.000 0.454 72 P HA 0.074 nan 4.420 nan 0.000 0.269 72 P C 0.895 178.216 177.300 0.035 0.000 1.217 72 P CA -0.053 63.070 63.100 0.039 0.000 0.783 72 P CB 0.651 32.374 31.700 0.039 0.000 0.898 73 I N 1.044 121.617 120.570 0.004 0.000 2.145 73 I HA -0.344 3.986 4.170 0.266 0.000 0.244 73 I C 2.094 178.236 176.117 0.041 0.000 1.075 73 I CA 2.241 63.535 61.300 -0.009 0.000 1.332 73 I CB -0.706 37.266 38.000 -0.046 0.000 1.033 73 I HN 0.378 nan 8.210 nan 0.000 0.410 74 A N 0.203 123.051 122.820 0.046 0.000 2.168 74 A HA 0.306 4.786 4.320 0.266 0.000 0.215 74 A C 1.325 178.980 177.584 0.118 0.000 1.152 74 A CA 1.034 53.117 52.037 0.076 0.000 0.716 74 A CB -0.830 18.200 19.000 0.050 0.000 0.794 74 A HN 0.641 nan 8.150 nan 0.000 0.465 75 G N -1.727 107.137 108.800 0.108 0.000 2.582 75 G HA2 0.053 4.173 3.960 0.266 0.000 0.222 75 G HA3 0.053 4.173 3.960 0.266 0.000 0.222 75 G C -0.473 174.493 174.900 0.110 0.000 1.311 75 G CA -0.317 44.852 45.100 0.116 0.000 0.915 75 G HN 1.082 nan 8.290 nan 0.000 0.528 76 L N 1.548 122.841 121.223 0.118 0.000 2.485 76 L HA 0.619 5.119 4.340 0.266 0.000 0.279 76 L C 2.058 179.027 176.870 0.166 0.000 1.124 76 L CA 1.379 56.288 54.840 0.115 0.000 0.888 76 L CB 0.376 42.474 42.059 0.064 0.000 1.217 76 L HN 1.737 nan 8.230 nan 0.000 0.464 77 A N 3.444 126.328 122.820 0.107 0.000 1.927 77 A HA -0.231 4.249 4.320 0.266 0.000 0.220 77 A C 1.802 179.441 177.584 0.092 0.000 1.185 77 A CA 2.103 54.193 52.037 0.089 0.000 0.639 77 A CB -0.527 18.506 19.000 0.054 0.000 0.820 77 A HN 0.827 nan 8.150 nan 0.000 0.451 78 D N -1.650 118.805 120.400 0.091 0.000 2.178 78 D HA -0.102 4.697 4.640 0.266 0.000 0.201 78 D C 1.555 177.905 176.300 0.084 0.000 0.980 78 D CA 1.230 55.275 54.000 0.075 0.000 0.842 78 D CB -0.314 40.523 40.800 0.061 0.000 0.948 78 D HN 0.552 nan 8.370 nan 0.000 0.472 79 F N 1.465 121.399 119.950 -0.027 0.000 2.149 79 F HA -0.150 4.537 4.527 0.267 0.000 0.294 79 F C 2.516 178.308 175.800 -0.012 0.000 1.095 79 F CA 1.982 59.944 58.000 -0.062 0.000 1.276 79 F CB -0.700 38.246 39.000 -0.091 0.000 1.023 79 F HN -0.051 nan 8.300 nan 0.000 0.480 80 T N -0.900 113.619 114.554 -0.059 0.000 2.746 80 T HA -0.204 4.305 4.350 0.266 0.000 0.267 80 T C 2.291 176.951 174.700 -0.067 0.000 1.039 80 T CA 1.396 63.426 62.100 -0.116 0.000 1.142 80 T CB -0.702 68.220 68.868 0.090 0.000 0.866 80 T HN 0.356 nan 8.240 nan 0.000 0.444 81 R N 1.365 121.883 120.500 0.030 0.000 2.073 81 R HA 0.042 4.542 4.340 0.266 0.000 0.234 81 R C 2.784 179.128 176.300 0.074 0.000 1.134 81 R CA 1.499 57.684 56.100 0.142 0.000 0.952 81 R CB -0.884 29.507 30.300 0.152 0.000 0.850 81 R HN 0.507 nan 8.270 nan 0.000 0.433 82 A N -0.082 122.709 122.820 -0.047 0.000 1.972 82 A HA -0.153 4.326 4.320 0.266 0.000 0.219 82 A C 2.193 179.666 177.584 -0.186 0.000 1.169 82 A CA 1.870 53.840 52.037 -0.111 0.000 0.635 82 A CB -0.616 18.311 19.000 -0.122 0.000 0.810 82 A HN 0.464 nan 8.150 nan 0.000 0.446 83 S N -0.617 114.907 115.700 -0.293 0.000 2.355 83 S HA -0.013 4.617 4.470 0.266 0.000 0.222 83 S C 2.209 176.698 174.600 -0.185 0.000 1.031 83 S CA 1.486 59.525 58.200 -0.267 0.000 0.993 83 S CB -0.429 62.433 63.200 -0.564 0.000 0.859 83 S HN 0.785 nan 8.310 nan 0.000 0.453 84 A N 1.006 123.719 122.820 -0.178 0.000 1.873 84 A HA -0.087 4.393 4.320 0.266 0.000 0.215 84 A C 2.057 179.431 177.584 -0.351 0.000 1.186 84 A CA 1.726 53.612 52.037 -0.250 0.000 0.616 84 A CB -0.860 17.934 19.000 -0.344 0.000 0.823 84 A HN 0.719 nan 8.150 nan 0.000 0.442 85 E N -0.543 119.400 120.200 -0.428 0.000 2.110 85 E HA -0.211 4.299 4.350 0.266 0.000 0.193 85 E C 1.908 178.234 176.600 -0.457 0.000 0.988 85 E CA 1.346 57.239 56.400 -0.844 0.000 0.804 85 E CB -0.185 29.008 29.700 -0.844 0.000 0.745 85 E HN 0.456 nan 8.360 nan 0.000 0.458 86 L N 0.772 121.837 121.223 -0.262 0.000 2.012 86 L HA -0.140 4.360 4.340 0.266 0.000 0.210 86 L C 2.232 179.014 176.870 -0.145 0.000 1.073 86 L CA 2.345 57.108 54.840 -0.128 0.000 0.748 86 L CB -0.653 41.397 42.059 -0.014 0.000 0.891 86 L HN 0.154 nan 8.230 nan 0.000 0.431 87 A N -0.871 121.838 122.820 -0.185 0.000 1.872 87 A HA -0.047 4.433 4.320 0.266 0.000 0.214 87 A C 2.193 179.643 177.584 -0.223 0.000 1.187 87 A CA 1.714 53.636 52.037 -0.192 0.000 0.614 87 A CB -0.738 18.145 19.000 -0.196 0.000 0.826 87 A HN 0.474 nan 8.150 nan 0.000 0.442 88 L N -1.344 119.720 121.223 -0.264 0.000 2.270 88 L HA 0.276 4.776 4.340 0.266 0.000 0.210 88 L C 1.154 177.884 176.870 -0.233 0.000 1.104 88 L CA 0.523 55.216 54.840 -0.245 0.000 0.804 88 L CB -0.582 41.338 42.059 -0.233 0.000 0.937 88 L HN 0.617 nan 8.230 nan 0.000 0.450 89 G N 0.131 108.754 108.800 -0.294 0.000 2.907 89 G HA2 -0.160 3.960 3.960 0.266 0.000 0.686 89 G HA3 -0.160 3.960 3.960 0.266 0.000 0.686 89 G C 0.173 174.869 174.900 -0.340 0.000 1.115 89 G CA -0.445 44.508 45.100 -0.246 0.000 0.760 89 G HN 0.109 nan 8.290 nan 0.000 0.620 90 E N 0.521 120.535 120.200 -0.311 0.000 2.070 90 E HA -0.181 4.329 4.350 0.266 0.000 0.197 90 E C 1.782 178.328 176.600 -0.090 0.000 1.004 90 E CA 1.500 57.723 56.400 -0.294 0.000 0.805 90 E CB 0.004 29.614 29.700 -0.150 0.000 0.744 90 E HN 0.519 nan 8.360 nan 0.000 0.451 91 N N 0.725 119.396 118.700 -0.049 0.000 2.314 91 N HA -0.024 4.876 4.740 0.266 0.000 0.200 91 N C 0.126 175.650 175.510 0.023 0.000 1.135 91 N CA 0.011 53.070 53.050 0.014 0.000 0.835 91 N CB 0.573 39.065 38.487 0.008 0.000 0.989 91 N HN -0.088 nan 8.380 nan 0.000 0.478 92 S N 1.131 116.836 115.700 0.009 0.000 2.560 92 S HA -0.049 4.581 4.470 0.266 0.000 0.284 92 S C 1.430 176.072 174.600 0.069 0.000 1.327 92 S CA -0.312 57.894 58.200 0.011 0.000 1.055 92 S CB 1.218 64.406 63.200 -0.020 0.000 0.868 92 S HN 0.222 nan 8.310 nan 0.000 0.506 93 E N 4.138 124.357 120.200 0.030 0.000 2.106 93 E HA -0.129 4.381 4.350 0.266 0.000 0.192 93 E C 1.967 178.595 176.600 0.048 0.000 0.984 93 E CA 1.426 57.845 56.400 0.032 0.000 0.806 93 E CB -0.502 29.201 29.700 0.005 0.000 0.750 93 E HN 0.781 nan 8.360 nan 0.000 0.458 94 A N 0.462 123.311 122.820 0.048 0.000 1.933 94 A HA -0.151 4.329 4.320 0.266 0.000 0.218 94 A C 2.083 179.756 177.584 0.148 0.000 1.175 94 A CA 1.281 53.361 52.037 0.071 0.000 0.628 94 A CB -0.845 18.174 19.000 0.032 0.000 0.814 94 A HN 0.413 nan 8.150 nan 0.000 0.444 95 F N 0.500 120.428 119.950 -0.036 0.000 2.074 95 F HA -0.053 4.636 4.527 0.271 0.000 0.293 95 F C 2.174 178.022 175.800 0.080 0.000 1.116 95 F CA 2.069 60.031 58.000 -0.064 0.000 1.212 95 F CB -0.285 38.600 39.000 -0.192 0.000 0.998 95 F HN 0.077 nan 8.300 nan 0.000 0.471 96 K N 0.095 120.549 120.400 0.090 0.000 2.074 96 K HA -0.192 4.288 4.320 0.266 0.000 0.209 96 K C 2.149 178.710 176.600 -0.064 0.000 1.048 96 K CA 1.871 58.155 56.287 -0.004 0.000 0.926 96 K CB -0.500 32.046 32.500 0.076 0.000 0.713 96 K HN 0.412 nan 8.250 nan 0.000 0.444 97 S N -0.337 115.349 115.700 -0.023 0.000 2.561 97 S HA 0.036 4.666 4.470 0.266 0.000 0.225 97 S C 1.295 175.858 174.600 -0.061 0.000 0.977 97 S CA 0.439 58.619 58.200 -0.033 0.000 0.926 97 S CB -0.077 63.117 63.200 -0.010 0.000 0.769 97 S HN 0.431 nan 8.310 nan 0.000 0.533 98 G N 3.002 111.762 108.800 -0.066 0.000 2.305 98 G HA2 -0.333 3.787 3.960 0.266 0.000 0.287 98 G HA3 -0.333 3.787 3.960 0.266 0.000 0.287 98 G C 0.437 175.217 174.900 -0.200 0.000 1.036 98 G CA 0.354 45.361 45.100 -0.154 0.000 0.887 98 G HN 0.849 nan 8.290 nan 0.000 0.505 99 R N -0.750 119.739 120.500 -0.019 0.000 2.568 99 R HA 0.419 4.919 4.340 0.266 0.000 0.288 99 R C 0.365 176.665 176.300 0.000 0.000 1.077 99 R CA -0.062 56.014 56.100 -0.041 0.000 1.102 99 R CB -0.110 30.188 30.300 -0.003 0.000 1.278 99 R HN 0.783 nan 8.270 nan 0.000 0.560 100 Y N -2.637 117.609 120.300 -0.089 0.000 2.598 100 Y HA 0.716 5.429 4.550 0.272 0.000 0.340 100 Y C -1.088 174.748 175.900 -0.105 0.000 1.038 100 Y CA -1.776 56.267 58.100 -0.095 0.000 1.100 100 Y CB 1.485 39.900 38.460 -0.074 0.000 1.281 100 Y HN -0.192 nan 8.280 nan 0.000 0.488 101 V N 1.621 121.467 119.914 -0.113 0.000 2.577 101 V HA 0.668 4.948 4.120 0.266 0.000 0.303 101 V C -1.334 174.749 176.094 -0.019 0.000 1.042 101 V CA -0.128 62.066 62.300 -0.176 0.000 0.872 101 V CB 1.786 33.504 31.823 -0.175 0.000 0.998 101 V HN 1.032 nan 8.190 nan 0.000 0.423 102 T N 6.479 121.067 114.554 0.057 0.000 2.812 102 T HA 0.639 5.149 4.350 0.266 0.000 0.282 102 T C -0.564 174.185 174.700 0.082 0.000 0.990 102 T CA -0.323 61.822 62.100 0.075 0.000 0.960 102 T CB 1.437 70.389 68.868 0.139 0.000 0.948 102 T HN 1.129 nan 8.240 nan 0.000 0.438 103 V N 1.844 121.831 119.914 0.123 0.000 2.715 103 V HA 0.641 4.921 4.120 0.266 0.000 0.310 103 V C -0.165 176.076 176.094 0.244 0.000 1.054 103 V CA -1.171 61.230 62.300 0.169 0.000 0.928 103 V CB 1.771 33.691 31.823 0.162 0.000 1.007 103 V HN 0.887 nan 8.190 nan 0.000 0.437 104 Q N 1.679 121.643 119.800 0.272 0.000 2.352 104 Q HA 0.595 5.095 4.340 0.266 0.000 0.260 104 Q C 0.110 176.271 176.000 0.268 0.000 0.976 104 Q CA 0.489 56.495 55.803 0.339 0.000 0.881 104 Q CB 1.176 30.076 28.738 0.270 0.000 1.235 104 Q HN 1.230 nan 8.270 nan 0.000 0.419 105 G N 2.358 111.301 108.800 0.239 0.000 2.730 105 G HA2 0.443 4.563 3.960 0.266 0.000 0.289 105 G HA3 0.443 4.563 3.960 0.266 0.000 0.289 105 G C -0.825 174.099 174.900 0.040 0.000 1.341 105 G CA -0.765 44.441 45.100 0.177 0.000 0.932 105 G HN 0.628 nan 8.290 nan 0.000 0.481 106 I N 2.095 122.624 120.570 -0.069 0.000 2.270 106 I HA 0.231 4.561 4.170 0.266 0.000 0.300 106 I C 1.135 177.234 176.117 -0.030 0.000 1.186 106 I CA 0.349 61.569 61.300 -0.133 0.000 1.431 106 I CB -1.191 36.657 38.000 -0.254 0.000 1.485 106 I HN 0.624 nan 8.210 nan 0.000 0.650 107 S N 3.958 119.663 115.700 0.008 0.000 3.443 107 S HA -0.191 4.439 4.470 0.266 0.000 0.635 107 S C 1.588 176.219 174.600 0.053 0.000 2.555 107 S CA 0.906 59.127 58.200 0.035 0.000 2.778 107 S CB -1.007 62.196 63.200 0.005 0.000 0.331 107 S HN 0.817 nan 8.310 nan 0.000 1.765 108 G N -0.095 108.708 108.800 0.006 0.000 2.418 108 G HA2 -0.091 4.029 3.960 0.266 0.000 0.217 108 G HA3 -0.091 4.029 3.960 0.266 0.000 0.217 108 G C 1.422 176.355 174.900 0.055 0.000 1.158 108 G CA 1.781 46.877 45.100 -0.007 0.000 0.771 108 G HN 0.888 nan 8.290 nan 0.000 0.545 109 T N 1.218 115.819 114.554 0.078 0.000 2.607 109 T HA -0.114 4.396 4.350 0.266 0.000 0.267 109 T C 2.505 177.255 174.700 0.085 0.000 1.049 109 T CA 1.685 63.876 62.100 0.152 0.000 1.162 109 T CB -0.924 68.063 68.868 0.199 0.000 0.863 109 T HN 0.352 nan 8.240 nan 0.000 0.424 110 G N 1.139 109.970 108.800 0.052 0.000 2.440 110 G HA2 -0.227 3.893 3.960 0.266 0.000 0.218 110 G HA3 -0.227 3.893 3.960 0.266 0.000 0.218 110 G C 1.898 176.844 174.900 0.076 0.000 1.154 110 G CA 1.262 46.386 45.100 0.039 0.000 0.767 110 G HN 0.527 nan 8.290 nan 0.000 0.552 111 S N 0.485 116.254 115.700 0.115 0.000 2.368 111 S HA -0.015 4.615 4.470 0.266 0.000 0.225 111 S C 2.284 176.980 174.600 0.159 0.000 1.030 111 S CA 0.849 59.161 58.200 0.186 0.000 0.999 111 S CB -0.255 63.107 63.200 0.271 0.000 0.844 111 S HN 0.304 nan 8.310 nan 0.000 0.459 112 L N 0.830 122.143 121.223 0.149 0.000 2.017 112 L HA -0.120 4.380 4.340 0.266 0.000 0.208 112 L C 2.760 179.596 176.870 -0.056 0.000 1.073 112 L CA 1.244 56.153 54.840 0.116 0.000 0.745 112 L CB -0.327 41.770 42.059 0.062 0.000 0.894 112 L HN 0.177 nan 8.230 nan 0.000 0.432 113 R N -0.060 120.390 120.500 -0.082 0.000 2.073 113 R HA -0.122 4.378 4.340 0.266 0.000 0.234 113 R C 2.071 178.314 176.300 -0.094 0.000 1.134 113 R CA 1.656 57.686 56.100 -0.117 0.000 0.952 113 R CB -0.943 29.323 30.300 -0.057 0.000 0.850 113 R HN 0.105 nan 8.270 nan 0.000 0.433 114 V N 0.146 120.003 119.914 -0.096 0.000 2.332 114 V HA -0.200 4.080 4.120 0.266 0.000 0.248 114 V C 2.244 178.132 176.094 -0.344 0.000 1.055 114 V CA 2.200 64.411 62.300 -0.149 0.000 1.038 114 V CB -1.135 30.617 31.823 -0.118 0.000 0.651 114 V HN 0.654 nan 8.190 nan 0.000 0.450 115 G N -0.731 107.665 108.800 -0.673 0.000 2.418 115 G HA2 -0.192 3.928 3.960 0.266 0.000 0.217 115 G HA3 -0.192 3.928 3.960 0.266 0.000 0.217 115 G C 1.765 176.681 174.900 0.026 0.000 1.158 115 G CA 1.022 45.613 45.100 -0.849 0.000 0.771 115 G HN 0.619 nan 8.290 nan 0.000 0.545 116 A N 1.203 124.089 122.820 0.110 0.000 1.902 116 A HA -0.065 4.415 4.320 0.266 0.000 0.217 116 A C 2.177 179.857 177.584 0.160 0.000 1.181 116 A CA 1.848 54.013 52.037 0.213 0.000 0.623 116 A CB -0.586 18.334 19.000 -0.133 0.000 0.818 116 A HN 0.458 nan 8.150 nan 0.000 0.443 117 N N -1.660 117.085 118.700 0.076 0.000 2.244 117 N HA -0.088 4.812 4.740 0.266 0.000 0.183 117 N C 1.413 177.001 175.510 0.130 0.000 1.016 117 N CA 1.327 54.421 53.050 0.074 0.000 0.866 117 N CB -0.241 38.271 38.487 0.041 0.000 0.980 117 N HN 0.529 nan 8.380 nan 0.000 0.430 118 F N 1.319 121.297 119.950 0.046 0.000 2.146 118 F HA 0.007 4.694 4.527 0.266 0.000 0.298 118 F C 1.649 177.603 175.800 0.256 0.000 1.096 118 F CA 1.069 59.176 58.000 0.178 0.000 1.275 118 F CB -0.155 38.925 39.000 0.132 0.000 1.008 118 F HN -0.046 nan 8.300 nan 0.000 0.480 119 L N -0.067 121.273 121.223 0.195 0.000 2.027 119 L HA -0.208 4.291 4.340 0.266 0.000 0.206 119 L C 2.676 179.618 176.870 0.119 0.000 1.074 119 L CA 1.442 56.384 54.840 0.170 0.000 0.745 119 L CB -1.022 41.175 42.059 0.230 0.000 0.898 119 L HN 0.213 nan 8.230 nan 0.000 0.433 120 Q N 0.820 120.677 119.800 0.095 0.000 2.112 120 Q HA -0.284 4.215 4.340 0.266 0.000 0.206 120 Q C 2.295 178.244 176.000 -0.084 0.000 0.987 120 Q CA 2.020 57.847 55.803 0.041 0.000 0.858 120 Q CB -0.014 28.748 28.738 0.040 0.000 0.905 120 Q HN 0.344 nan 8.270 nan 0.000 0.420 121 R N -1.309 119.067 120.500 -0.207 0.000 2.062 121 R HA -0.042 4.458 4.340 0.266 0.000 0.226 121 R C 1.737 177.582 176.300 -0.759 0.000 1.125 121 R CA 1.576 57.366 56.100 -0.516 0.000 0.966 121 R CB -0.084 29.802 30.300 -0.690 0.000 0.861 121 R HN 0.223 nan 8.270 nan 0.000 0.433 122 F N -1.950 117.825 119.950 -0.292 0.000 2.720 122 F HA 0.255 4.942 4.527 0.266 0.000 0.301 122 F C 0.080 175.787 175.800 -0.155 0.000 1.103 122 F CA -0.513 57.307 58.000 -0.299 0.000 1.291 122 F CB 0.312 38.984 39.000 -0.547 0.000 1.086 122 F HN -0.129 nan 8.300 nan 0.000 0.592 123 F N 2.128 122.035 119.950 -0.072 0.000 2.406 123 F HA 0.315 5.004 4.527 0.270 0.000 0.358 123 F C 1.222 176.974 175.800 -0.080 0.000 1.161 123 F CA -0.579 57.442 58.000 0.035 0.000 1.185 123 F CB 0.286 39.385 39.000 0.166 0.000 1.421 123 F HN -0.294 nan 8.300 nan 0.000 0.576 124 K N 4.018 124.070 120.400 -0.579 0.000 2.296 124 K HA -0.071 4.409 4.320 0.266 0.000 0.200 124 K C 1.668 177.911 176.600 -0.594 0.000 1.048 124 K CA 0.934 56.875 56.287 -0.577 0.000 0.966 124 K CB -0.427 31.693 32.500 -0.633 0.000 0.754 124 K HN 0.586 nan 8.250 nan 0.000 0.466 125 F N 0.162 119.786 119.950 -0.542 0.000 2.202 125 F HA -0.087 4.600 4.527 0.267 0.000 0.301 125 F C 1.481 177.224 175.800 -0.095 0.000 1.082 125 F CA 0.430 58.198 58.000 -0.387 0.000 1.313 125 F CB -0.311 38.368 39.000 -0.535 0.000 1.024 125 F HN -0.134 nan 8.300 nan 0.000 0.495 134 Y N 4.929 125.200 120.300 -0.048 0.000 2.350 134 Y HA 0.701 5.410 4.550 0.265 0.000 0.340 134 Y C 0.353 176.353 175.900 0.167 0.000 1.006 134 Y CA -0.365 57.793 58.100 0.097 0.000 1.166 134 Y CB 1.339 39.908 38.460 0.181 0.000 1.168 134 Y HN 0.473 nan 8.280 nan 0.000 0.502 135 L N 6.441 127.766 121.223 0.171 0.000 2.334 135 L HA 0.574 5.074 4.340 0.266 0.000 0.272 135 L C -2.292 174.360 176.870 -0.362 0.000 1.020 135 L CA -2.406 52.453 54.840 0.032 0.000 0.812 135 L CB 1.869 43.922 42.059 -0.010 0.000 1.264 135 L HN 0.375 nan 8.230 nan 0.000 0.439 136 P HA 0.132 nan 4.420 nan 0.000 0.274 136 P C -1.432 175.648 177.300 -0.368 0.000 1.237 136 P CA -0.454 62.049 63.100 -0.996 0.000 0.793 136 P CB 0.712 31.961 31.700 -0.750 0.000 0.977 137 K N 2.645 122.906 120.400 -0.232 0.000 2.334 137 K HA 0.411 4.891 4.320 0.266 0.000 0.265 137 K C -2.252 174.387 176.600 0.065 0.000 1.039 137 K CA -1.629 54.636 56.287 -0.037 0.000 0.920 137 K CB 1.397 33.901 32.500 0.007 0.000 1.160 137 K HN 0.396 nan 8.250 nan 0.000 0.451 138 P HA 0.305 nan 4.420 nan 0.000 0.301 138 P C -0.592 176.745 177.300 0.061 0.000 1.309 138 P CA -0.681 62.437 63.100 0.030 0.000 0.782 138 P CB 1.303 33.006 31.700 0.004 0.000 1.282 139 S N -2.147 113.593 115.700 0.067 0.000 2.685 139 S HA 0.486 5.116 4.470 0.266 0.000 0.282 139 S C -1.706 172.975 174.600 0.135 0.000 1.159 139 S CA -0.612 57.679 58.200 0.152 0.000 0.833 139 S CB 0.155 63.569 63.200 0.356 0.000 1.151 139 S HN 0.416 nan 8.310 nan 0.000 0.485 140 W N 2.651 123.911 121.300 -0.067 0.000 2.295 140 W HA 0.342 5.171 4.660 0.281 0.000 0.335 140 W C 1.310 177.703 176.519 -0.210 0.000 1.351 140 W CA 0.258 57.444 57.345 -0.264 0.000 1.273 140 W CB -0.210 28.912 29.460 -0.564 0.000 1.214 140 W HN 0.824 nan 8.180 nan 0.000 0.563 141 G N 3.941 112.506 108.800 -0.391 0.000 2.513 141 G HA2 -0.437 3.683 3.960 0.266 0.000 0.219 141 G HA3 -0.437 3.683 3.960 0.266 0.000 0.219 141 G C 1.425 175.988 174.900 -0.562 0.000 1.160 141 G CA 1.349 46.211 45.100 -0.397 0.000 0.767 141 G HN 0.596 nan 8.290 nan 0.000 0.571 142 N N 0.221 118.230 118.700 -1.151 0.000 2.443 142 N HA -0.059 4.840 4.740 0.266 0.000 0.184 142 N C 1.791 176.941 175.510 -0.600 0.000 1.037 142 N CA 0.814 53.220 53.050 -1.073 0.000 0.896 142 N CB -0.442 37.072 38.487 -1.622 0.000 0.959 142 N HN 0.658 nan 8.380 nan 0.000 0.442 143 H N -1.612 117.242 119.070 -0.360 0.000 2.421 143 H HA -0.063 4.650 4.556 0.261 0.000 0.298 143 H C 1.613 176.996 175.328 0.092 0.000 1.087 143 H CA 1.515 57.585 56.048 0.036 0.000 1.330 143 H CB 0.180 30.079 29.762 0.229 0.000 1.388 143 H HN 0.189 nan 8.280 nan 0.000 0.526 144 T N 1.335 115.958 114.554 0.114 0.000 2.569 144 T HA -0.114 4.396 4.350 0.266 0.000 0.263 144 T C -0.632 174.105 174.700 0.062 0.000 1.074 144 T CA 1.726 63.878 62.100 0.086 0.000 1.176 144 T CB -0.948 67.931 68.868 0.019 0.000 0.863 144 T HN 0.404 nan 8.240 nan 0.000 0.410 145 P HA 0.081 nan 4.420 nan 0.000 0.223 145 P C 1.517 178.783 177.300 -0.057 0.000 1.151 145 P CA 0.842 63.917 63.100 -0.041 0.000 0.787 145 P CB -0.260 31.391 31.700 -0.083 0.000 0.788 146 I N -1.336 119.174 120.570 -0.100 0.000 2.099 146 I HA -0.264 4.066 4.170 0.266 0.000 0.239 146 I C 2.315 178.288 176.117 -0.240 0.000 1.066 146 I CA 1.687 62.860 61.300 -0.212 0.000 1.324 146 I CB -0.671 37.130 38.000 -0.330 0.000 1.037 146 I HN -0.172 nan 8.210 nan 0.000 0.401 147 F N 0.415 120.373 119.950 0.012 0.000 2.146 147 F HA -0.138 4.547 4.527 0.262 0.000 0.298 147 F C 2.698 178.504 175.800 0.010 0.000 1.096 147 F CA 1.291 59.301 58.000 0.015 0.000 1.275 147 F CB -0.606 38.397 39.000 0.004 0.000 1.008 147 F HN -0.063 nan 8.300 nan 0.000 0.480 148 R N 0.573 121.163 120.500 0.150 0.000 2.073 148 R HA -0.158 4.342 4.340 0.266 0.000 0.234 148 R C 1.698 178.025 176.300 0.044 0.000 1.134 148 R CA 2.022 58.171 56.100 0.081 0.000 0.952 148 R CB -0.419 29.910 30.300 0.047 0.000 0.850 148 R HN 0.119 nan 8.270 nan 0.000 0.433 149 D N 0.344 120.752 120.400 0.014 0.000 2.178 149 D HA -0.104 4.696 4.640 0.266 0.000 0.201 149 D C 1.554 177.857 176.300 0.005 0.000 0.980 149 D CA 1.401 55.400 54.000 -0.003 0.000 0.842 149 D CB -0.157 40.627 40.800 -0.026 0.000 0.948 149 D HN 0.395 nan 8.370 nan 0.000 0.472 150 A N -0.373 122.454 122.820 0.012 0.000 2.172 150 A HA 0.293 4.773 4.320 0.266 0.000 0.216 150 A C 1.821 179.436 177.584 0.051 0.000 1.154 150 A CA 1.483 53.536 52.037 0.028 0.000 0.701 150 A CB -0.250 18.770 19.000 0.035 0.000 0.789 150 A HN 0.302 nan 8.150 nan 0.000 0.465 151 G N -2.111 106.724 108.800 0.058 0.000 2.148 151 G HA2 -0.161 3.958 3.960 0.266 0.000 0.203 151 G HA3 -0.161 3.958 3.960 0.266 0.000 0.203 151 G C 0.078 175.021 174.900 0.072 0.000 0.993 151 G CA 0.201 45.331 45.100 0.050 0.000 0.661 151 G HN 0.391 nan 8.290 nan 0.000 0.518 155 L N 2.268 123.453 121.223 -0.063 0.000 2.289 155 L HA 0.502 5.001 4.340 0.266 0.000 0.285 155 L C 0.242 176.994 176.870 -0.196 0.000 1.049 155 L CA 0.036 54.808 54.840 -0.114 0.000 0.804 155 L CB 1.237 43.269 42.059 -0.044 0.000 1.195 155 L HN 0.567 nan 8.230 nan 0.000 0.428 156 Q N 1.920 121.513 119.800 -0.344 0.000 2.633 156 Q HA 0.907 5.407 4.340 0.266 0.000 0.292 156 Q C -1.076 174.766 176.000 -0.263 0.000 1.089 156 Q CA -0.868 54.629 55.803 -0.510 0.000 0.811 156 Q CB 2.672 30.565 28.738 -1.409 0.000 1.472 156 Q HN 0.658 nan 8.270 nan 0.000 0.464 157 A N 0.339 123.117 122.820 -0.070 0.000 2.606 157 A HA 0.760 5.240 4.320 0.266 0.000 0.293 157 A C -1.987 175.793 177.584 0.325 0.000 1.082 157 A CA -0.673 51.424 52.037 0.099 0.000 0.685 157 A CB 1.344 20.348 19.000 0.007 0.000 1.284 157 A HN 0.653 nan 8.150 nan 0.000 0.408 158 Y N -0.748 119.673 120.300 0.201 0.000 2.512 158 Y HA 0.809 5.515 4.550 0.258 0.000 0.348 158 Y C -0.006 175.984 175.900 0.151 0.000 0.990 158 Y CA -1.213 56.993 58.100 0.177 0.000 1.033 158 Y CB 1.089 39.646 38.460 0.161 0.000 1.259 158 Y HN 0.722 nan 8.280 nan 0.000 0.461 159 R N 1.601 122.218 120.500 0.194 0.000 2.623 159 R HA 0.088 4.588 4.340 0.266 0.000 0.271 159 R C -0.862 175.547 176.300 0.182 0.000 1.043 159 R CA 0.547 56.717 56.100 0.117 0.000 1.083 159 R CB 0.295 30.646 30.300 0.085 0.000 0.974 159 R HN 0.949 nan 8.270 nan 0.000 0.436 160 Y N 1.711 121.985 120.300 -0.043 0.000 3.260 160 Y HA 0.097 4.795 4.550 0.247 0.000 0.202 160 Y C -0.738 175.137 175.900 -0.043 0.000 0.962 160 Y CA -0.198 57.868 58.100 -0.058 0.000 1.582 160 Y CB 0.130 38.469 38.460 -0.202 0.000 1.478 160 Y HN 0.549 nan 8.280 nan 0.000 0.384 161 Y N 2.856 123.124 120.300 -0.053 0.000 2.304 161 Y HA 0.397 5.104 4.550 0.261 0.000 0.328 161 Y C -0.795 175.067 175.900 -0.064 0.000 1.123 161 Y CA -0.648 57.383 58.100 -0.115 0.000 1.218 161 Y CB 0.727 39.149 38.460 -0.062 0.000 1.207 161 Y HN 0.159 nan 8.280 nan 0.000 0.495 162 D N 8.047 127.957 120.400 -0.817 0.000 2.460 162 D HA 0.322 5.121 4.640 0.266 0.000 0.232 162 D C -2.181 173.622 176.300 -0.828 0.000 1.079 162 D CA -2.658 50.987 54.000 -0.591 0.000 0.864 162 D CB 1.779 42.352 40.800 -0.379 0.000 1.048 162 D HN 0.304 nan 8.370 nan 0.000 0.523 163 P HA -0.085 nan 4.420 nan 0.000 0.222 163 P C 1.100 178.309 177.300 -0.153 0.000 1.147 163 P CA 0.884 63.886 63.100 -0.163 0.000 0.790 163 P CB 0.475 32.214 31.700 0.065 0.000 0.780 164 K N -0.615 119.677 120.400 -0.181 0.000 2.026 164 K HA -0.076 4.404 4.320 0.266 0.000 0.208 164 K C 1.789 178.281 176.600 -0.179 0.000 1.048 164 K CA 2.135 58.335 56.287 -0.145 0.000 0.929 164 K CB -0.440 31.985 32.500 -0.125 0.000 0.713 164 K HN 0.269 nan 8.250 nan 0.000 0.439 165 T N -3.474 110.945 114.554 -0.225 0.000 3.044 165 T HA 0.094 4.604 4.350 0.266 0.000 0.260 165 T C 0.735 175.281 174.700 -0.257 0.000 1.019 165 T CA -0.069 61.899 62.100 -0.219 0.000 0.921 165 T CB -0.415 68.356 68.868 -0.163 0.000 1.053 165 T HN 0.266 nan 8.240 nan 0.000 0.533 166 C N 2.744 121.861 119.300 -0.305 0.000 4.350 166 C HA -0.059 4.561 4.460 0.266 0.000 0.302 166 C C 0.999 175.991 174.990 0.003 0.000 1.390 166 C CA 0.390 59.344 59.018 -0.105 0.000 2.016 166 C CB -3.188 24.475 27.740 -0.129 0.000 1.271 166 C HN 1.047 nan 8.230 nan 0.000 0.760 167 S N -1.645 113.915 115.700 -0.233 0.000 2.903 167 S HA 0.839 5.468 4.470 0.266 0.000 0.314 167 S C -0.797 173.642 174.600 -0.268 0.000 1.177 167 S CA -1.041 57.076 58.200 -0.139 0.000 0.859 167 S CB 1.124 64.268 63.200 -0.094 0.000 1.265 167 S HN 0.739 nan 8.310 nan 0.000 0.584 168 L N 2.168 123.242 121.223 -0.247 0.000 2.319 168 L HA 0.462 4.961 4.340 0.266 0.000 0.280 168 L C -0.350 176.388 176.870 -0.220 0.000 1.099 168 L CA 0.226 54.859 54.840 -0.346 0.000 0.828 168 L CB 0.469 42.308 42.059 -0.366 0.000 1.150 168 L HN 0.808 nan 8.230 nan 0.000 0.442 169 D N 3.880 124.143 120.400 -0.227 0.000 2.619 169 D HA -0.054 4.746 4.640 0.266 0.000 0.224 169 D C 1.013 177.292 176.300 -0.036 0.000 1.133 169 D CA -0.048 53.881 54.000 -0.119 0.000 1.017 169 D CB -0.214 40.515 40.800 -0.118 0.000 1.077 169 D HN 0.512 nan 8.370 nan 0.000 0.503 170 F N 1.688 121.545 119.950 -0.154 0.000 2.161 170 F HA -0.206 4.486 4.527 0.274 0.000 0.300 170 F C 1.963 177.727 175.800 -0.059 0.000 1.089 170 F CA 1.392 59.325 58.000 -0.112 0.000 1.282 170 F CB -0.294 38.639 39.000 -0.112 0.000 1.010 170 F HN 0.184 nan 8.300 nan 0.000 0.485 171 T N -0.516 113.947 114.554 -0.152 0.000 2.674 171 T HA -0.103 4.407 4.350 0.266 0.000 0.265 171 T C 2.196 176.795 174.700 -0.169 0.000 1.039 171 T CA 1.502 63.490 62.100 -0.188 0.000 1.150 171 T CB -1.184 67.634 68.868 -0.083 0.000 0.864 171 T HN 0.417 nan 8.240 nan 0.000 0.427 172 G N 1.084 109.826 108.800 -0.097 0.000 2.402 172 G HA2 -0.014 4.106 3.960 0.266 0.000 0.216 172 G HA3 -0.014 4.106 3.960 0.266 0.000 0.216 172 G C 1.853 176.741 174.900 -0.021 0.000 1.162 172 G CA 0.943 46.017 45.100 -0.043 0.000 0.777 172 G HN 0.568 nan 8.290 nan 0.000 0.539 173 A N 1.023 123.831 122.820 -0.020 0.000 1.859 173 A HA -0.098 4.382 4.320 0.266 0.000 0.217 173 A C 2.449 179.993 177.584 -0.066 0.000 1.198 173 A CA 2.323 54.403 52.037 0.071 0.000 0.629 173 A CB -0.446 18.634 19.000 0.133 0.000 0.830 173 A HN 0.295 nan 8.150 nan 0.000 0.446 174 M N -0.912 118.521 119.600 -0.279 0.000 2.202 174 M HA -0.148 4.492 4.480 0.266 0.000 0.262 174 M C 2.051 178.246 176.300 -0.175 0.000 1.063 174 M CA 1.768 56.880 55.300 -0.314 0.000 1.097 174 M CB -1.214 31.033 32.600 -0.588 0.000 1.382 174 M HN 0.686 nan 8.290 nan 0.000 0.413 175 E N 0.340 120.460 120.200 -0.132 0.000 2.076 175 E HA -0.176 4.334 4.350 0.266 0.000 0.190 175 E C 1.382 177.959 176.600 -0.038 0.000 0.979 175 E CA 0.965 57.320 56.400 -0.075 0.000 0.807 175 E CB 0.267 29.934 29.700 -0.056 0.000 0.761 175 E HN 0.349 nan 8.360 nan 0.000 0.454 176 D N 0.653 121.050 120.400 -0.006 0.000 2.084 176 D HA -0.145 4.655 4.640 0.266 0.000 0.194 176 D C 2.005 178.288 176.300 -0.028 0.000 0.990 176 D CA 1.001 55.026 54.000 0.042 0.000 0.826 176 D CB -0.197 40.696 40.800 0.155 0.000 0.971 176 D HN 0.277 nan 8.370 nan 0.000 0.453 177 I N 0.550 121.071 120.570 -0.082 0.000 2.361 177 I HA -0.190 4.140 4.170 0.266 0.000 0.251 177 I C 2.044 178.075 176.117 -0.143 0.000 1.133 177 I CA 0.687 61.881 61.300 -0.176 0.000 1.413 177 I CB -0.107 37.773 38.000 -0.200 0.000 1.073 177 I HN -0.134 nan 8.210 nan 0.000 0.424 178 S N 0.335 115.976 115.700 -0.099 0.000 2.481 178 S HA -0.057 4.573 4.470 0.266 0.000 0.231 178 S C 1.579 176.141 174.600 -0.063 0.000 0.996 178 S CA 0.972 59.126 58.200 -0.076 0.000 0.942 178 S CB -0.061 63.099 63.200 -0.067 0.000 0.768 178 S HN 0.408 nan 8.310 nan 0.000 0.520 179 K N 0.404 120.766 120.400 -0.064 0.000 2.373 179 K HA 0.311 4.791 4.320 0.266 0.000 0.202 179 K C -0.300 176.266 176.600 -0.058 0.000 1.025 179 K CA -0.051 56.212 56.287 -0.039 0.000 1.115 179 K CB 0.491 32.987 32.500 -0.006 0.000 0.858 179 K HN 0.285 nan 8.250 nan 0.000 0.525 180 I N 3.482 123.965 120.570 -0.144 0.000 2.471 180 I HA 0.080 4.410 4.170 0.266 0.000 0.286 180 I C -2.213 173.836 176.117 -0.113 0.000 1.079 180 I CA -2.314 58.837 61.300 -0.249 0.000 1.398 180 I CB 0.532 38.204 38.000 -0.546 0.000 1.403 180 I HN -0.205 nan 8.210 nan 0.000 0.530 181 P HA -0.004 nan 4.420 nan 0.000 0.264 181 P C -0.460 176.849 177.300 0.014 0.000 1.183 181 P CA -0.019 63.095 63.100 0.023 0.000 0.763 181 P CB 0.359 32.110 31.700 0.084 0.000 0.807 182 E N 2.552 122.760 120.200 0.013 0.000 2.467 182 E HA -0.107 4.403 4.350 0.266 0.000 0.264 182 E C 0.334 176.962 176.600 0.046 0.000 1.020 182 E CA 0.401 56.806 56.400 0.008 0.000 0.945 182 E CB 0.021 29.720 29.700 -0.002 0.000 0.942 182 E HN 0.349 nan 8.360 nan 0.000 0.449 183 K N -0.120 120.307 120.400 0.044 0.000 3.160 183 K HA -0.164 4.316 4.320 0.266 0.000 0.280 183 K C -0.325 176.466 176.600 0.318 0.000 1.154 183 K CA 0.231 56.585 56.287 0.112 0.000 0.822 183 K CB -1.490 30.975 32.500 -0.058 0.000 1.239 183 K HN 0.306 nan 8.250 nan 0.000 0.489 184 S N 0.073 115.907 115.700 0.223 0.000 2.686 184 S HA 0.591 5.221 4.470 0.266 0.000 0.270 184 S C 0.480 175.194 174.600 0.190 0.000 1.194 184 S CA -0.643 57.715 58.200 0.265 0.000 0.990 184 S CB 0.948 64.268 63.200 0.201 0.000 1.029 184 S HN 0.234 nan 8.310 nan 0.000 0.560 185 I N 1.445 122.119 120.570 0.173 0.000 2.378 185 I HA 0.483 4.813 4.170 0.266 0.000 0.291 185 I C -0.606 175.572 176.117 0.101 0.000 0.992 185 I CA -0.119 61.206 61.300 0.040 0.000 1.154 185 I CB 1.213 39.169 38.000 -0.073 0.000 1.315 185 I HN 0.418 nan 8.210 nan 0.000 0.448 186 I N 7.172 127.764 120.570 0.036 0.000 2.436 186 I HA 0.417 4.747 4.170 0.266 0.000 0.289 186 I C -1.222 174.895 176.117 -0.001 0.000 1.010 186 I CA -0.838 60.478 61.300 0.027 0.000 1.098 186 I CB 1.622 39.565 38.000 -0.096 0.000 1.266 186 I HN 0.514 nan 8.210 nan 0.000 0.434 187 L N 8.275 129.506 121.223 0.013 0.000 2.292 187 L HA 0.568 5.068 4.340 0.266 0.000 0.284 187 L C -1.443 175.432 176.870 0.008 0.000 1.065 187 L CA -0.198 54.595 54.840 -0.079 0.000 0.806 187 L CB 0.993 42.903 42.059 -0.248 0.000 1.175 187 L HN 0.567 nan 8.230 nan 0.000 0.431 188 L N 4.445 125.574 121.223 -0.156 0.000 2.401 188 L HA 0.472 4.972 4.340 0.266 0.000 0.266 188 L C -0.634 176.260 176.870 0.040 0.000 0.991 188 L CA -0.625 54.167 54.840 -0.080 0.000 0.818 188 L CB 1.881 43.659 42.059 -0.468 0.000 1.321 188 L HN 0.518 nan 8.230 nan 0.000 0.413 189 H N 1.797 120.969 119.070 0.169 0.000 2.668 189 H HA 0.208 4.915 4.556 0.251 0.000 0.303 189 H C 0.639 176.250 175.328 0.473 0.000 1.074 189 H CA -0.105 56.108 56.048 0.275 0.000 1.406 189 H CB 1.908 31.824 29.762 0.258 0.000 1.442 189 H HN 0.907 nan 8.280 nan 0.000 0.482 190 A N 3.927 127.071 122.820 0.541 0.000 1.917 190 A HA -0.138 4.341 4.320 0.266 0.000 0.219 190 A C 1.151 179.001 177.584 0.444 0.000 1.182 190 A CA 1.635 53.957 52.037 0.475 0.000 0.633 190 A CB -0.416 18.732 19.000 0.248 0.000 0.819 190 A HN 0.858 nan 8.150 nan 0.000 0.448 191 C N -6.747 112.826 119.300 0.455 0.000 3.253 191 C HA 0.681 5.301 4.460 0.266 0.000 0.342 191 C C 0.434 175.663 174.990 0.399 0.000 1.306 191 C CA -0.718 58.560 59.018 0.433 0.000 1.207 191 C CB 0.780 28.712 27.740 0.321 0.000 1.479 191 C HN 2.301 nan 8.230 nan 0.000 0.469 192 A N 1.287 124.296 122.820 0.315 0.000 2.416 192 A HA -0.100 4.380 4.320 0.266 0.000 0.293 192 A C 0.331 178.055 177.584 0.234 0.000 1.452 192 A CA 1.289 53.439 52.037 0.187 0.000 0.738 192 A CB -2.249 16.749 19.000 -0.004 0.000 1.123 192 A HN 2.230 nan 8.150 nan 0.000 0.389 193 H N 0.773 119.963 119.070 0.200 0.000 3.115 193 H HA 0.095 4.802 4.556 0.252 0.000 0.324 193 H C 0.251 175.622 175.328 0.073 0.000 1.007 193 H CA 1.694 57.785 56.048 0.071 0.000 1.385 193 H CB 0.422 30.164 29.762 -0.033 0.000 1.351 193 H HN 0.711 nan 8.280 nan 0.000 0.592 194 N N 6.362 124.878 118.700 -0.306 0.000 2.407 194 N HA 0.172 5.072 4.740 0.266 0.000 0.277 194 N C -2.346 172.920 175.510 -0.406 0.000 0.995 194 N CA -2.225 50.732 53.050 -0.155 0.000 0.903 194 N CB 1.851 40.352 38.487 0.023 0.000 1.218 194 N HN 0.394 nan 8.380 nan 0.000 0.487 195 P HA 0.138 nan 4.420 nan 0.000 0.274 195 P C 0.711 177.949 177.300 -0.103 0.000 1.352 195 P CA 0.199 63.190 63.100 -0.181 0.000 0.947 195 P CB 0.266 31.898 31.700 -0.114 0.000 1.437 196 T N -4.487 109.939 114.554 -0.214 0.000 3.014 196 T HA 0.201 4.711 4.350 0.266 0.000 0.263 196 T C 1.675 176.433 174.700 0.098 0.000 1.078 196 T CA 1.246 63.144 62.100 -0.336 0.000 1.135 196 T CB -1.083 67.367 68.868 -0.698 0.000 0.895 196 T HN 0.164 nan 8.240 nan 0.000 0.480 197 G N 0.602 109.523 108.800 0.202 0.000 2.179 197 G HA2 -0.222 3.898 3.960 0.266 0.000 0.260 197 G HA3 -0.222 3.898 3.960 0.266 0.000 0.260 197 G C 0.080 175.098 174.900 0.196 0.000 0.977 197 G CA 0.070 45.293 45.100 0.205 0.000 0.641 197 G HN 0.777 nan 8.290 nan 0.000 0.533 198 V N 1.785 121.816 119.914 0.196 0.000 2.389 198 V HA 0.501 4.781 4.120 0.266 0.000 0.264 198 V C -0.279 175.909 176.094 0.156 0.000 1.049 198 V CA -0.425 61.955 62.300 0.133 0.000 0.932 198 V CB 1.358 33.231 31.823 0.084 0.000 1.011 198 V HN 0.261 nan 8.190 nan 0.000 0.475 199 D N 5.712 126.188 120.400 0.127 0.000 2.340 199 D HA 0.537 5.337 4.640 0.266 0.000 0.240 199 D C -2.542 173.735 176.300 -0.038 0.000 1.001 199 D CA -1.561 52.538 54.000 0.166 0.000 0.888 199 D CB 2.077 43.039 40.800 0.270 0.000 1.310 199 D HN 0.255 nan 8.370 nan 0.000 0.474 200 P HA 0.304 nan 4.420 nan 0.000 0.272 200 P C -0.377 176.775 177.300 -0.247 0.000 1.230 200 P CA -0.329 62.484 63.100 -0.479 0.000 0.788 200 P CB 0.824 31.831 31.700 -1.155 0.000 0.949 201 R N 0.513 120.879 120.500 -0.223 0.000 2.596 201 R HA 0.237 4.737 4.340 0.266 0.000 0.267 201 R C 1.615 177.924 176.300 0.015 0.000 1.026 201 R CA -0.470 55.585 56.100 -0.075 0.000 1.087 201 R CB 0.161 30.382 30.300 -0.132 0.000 1.132 201 R HN 0.473 nan 8.270 nan 0.000 0.531 202 Q N 0.973 120.779 119.800 0.011 0.000 2.082 202 Q HA -0.313 4.186 4.340 0.266 0.000 0.211 202 Q C 1.078 177.113 176.000 0.058 0.000 1.002 202 Q CA 1.925 57.682 55.803 -0.077 0.000 0.868 202 Q CB 0.117 28.531 28.738 -0.540 0.000 0.931 202 Q HN 0.465 nan 8.270 nan 0.000 0.414 203 E N 0.117 120.293 120.200 -0.039 0.000 2.153 203 E HA -0.192 4.318 4.350 0.266 0.000 0.194 203 E C 1.984 178.569 176.600 -0.026 0.000 0.988 203 E CA 1.299 57.687 56.400 -0.020 0.000 0.811 203 E CB -0.099 29.564 29.700 -0.063 0.000 0.746 203 E HN 0.573 nan 8.360 nan 0.000 0.466 204 Q N -1.143 118.553 119.800 -0.173 0.000 2.123 204 Q HA -0.110 4.390 4.340 0.266 0.000 0.199 204 Q C 2.062 178.076 176.000 0.024 0.000 0.966 204 Q CA 0.994 56.543 55.803 -0.423 0.000 0.845 204 Q CB -0.247 27.948 28.738 -0.905 0.000 0.907 204 Q HN 0.364 nan 8.270 nan 0.000 0.439 205 W N 1.452 122.848 121.300 0.160 0.000 2.402 205 W HA -0.084 4.675 4.660 0.166 0.000 0.286 205 W C 2.092 178.834 176.519 0.371 0.000 1.221 205 W CA 0.473 58.051 57.345 0.388 0.000 1.257 205 W CB 0.242 30.028 29.460 0.543 0.000 1.120 205 W HN 0.040 nan 8.180 nan 0.000 0.551 206 K N 0.170 120.856 120.400 0.477 0.000 2.097 206 K HA -0.179 4.300 4.320 0.266 0.000 0.205 206 K C 1.610 178.383 176.600 0.290 0.000 1.050 206 K CA 1.461 57.942 56.287 0.323 0.000 0.938 206 K CB -0.160 32.467 32.500 0.213 0.000 0.718 206 K HN 0.174 nan 8.250 nan 0.000 0.442 207 E N 0.672 121.044 120.200 0.287 0.000 2.112 207 E HA -0.046 4.464 4.350 0.266 0.000 0.190 207 E C 1.897 178.658 176.600 0.269 0.000 0.979 207 E CA 0.482 57.048 56.400 0.276 0.000 0.814 207 E CB 0.146 30.068 29.700 0.370 0.000 0.762 207 E HN 0.142 nan 8.360 nan 0.000 0.460 208 L N 0.245 121.690 121.223 0.370 0.000 2.046 208 L HA -0.170 4.330 4.340 0.266 0.000 0.208 208 L C 2.459 179.455 176.870 0.210 0.000 1.077 208 L CA 1.008 56.061 54.840 0.355 0.000 0.747 208 L CB -0.380 42.003 42.059 0.541 0.000 0.896 208 L HN 0.185 nan 8.230 nan 0.000 0.432 209 A N -0.834 122.024 122.820 0.062 0.000 1.908 209 A HA -0.221 4.259 4.320 0.266 0.000 0.218 209 A C 2.497 179.906 177.584 -0.293 0.000 1.181 209 A CA 2.188 53.857 52.037 -0.612 0.000 0.627 209 A CB -0.672 17.941 19.000 -0.645 0.000 0.818 209 A HN 0.367 nan 8.150 nan 0.000 0.445 210 S N -1.107 114.546 115.700 -0.078 0.000 2.368 210 S HA -0.140 4.490 4.470 0.266 0.000 0.225 210 S C 1.957 176.534 174.600 -0.038 0.000 1.030 210 S CA 1.398 59.574 58.200 -0.039 0.000 0.999 210 S CB -0.443 62.773 63.200 0.026 0.000 0.844 210 S HN 0.521 nan 8.310 nan 0.000 0.459 211 V N 1.208 121.114 119.914 -0.013 0.000 2.407 211 V HA -0.044 4.236 4.120 0.266 0.000 0.245 211 V C 2.015 178.088 176.094 -0.034 0.000 1.041 211 V CA 1.408 63.696 62.300 -0.021 0.000 1.040 211 V CB -0.346 31.467 31.823 -0.015 0.000 0.671 211 V HN 0.350 nan 8.190 nan 0.000 0.455 212 V N 0.494 120.392 119.914 -0.027 0.000 2.392 212 V HA -0.277 4.003 4.120 0.266 0.000 0.249 212 V C 2.505 178.581 176.094 -0.030 0.000 1.059 212 V CA 2.653 64.951 62.300 -0.003 0.000 1.051 212 V CB -0.740 31.151 31.823 0.113 0.000 0.658 212 V HN 0.637 nan 8.190 nan 0.000 0.455 213 K N -0.194 120.159 120.400 -0.079 0.000 2.025 213 K HA -0.178 4.302 4.320 0.266 0.000 0.207 213 K C 2.398 178.969 176.600 -0.050 0.000 1.049 213 K CA 1.307 57.549 56.287 -0.074 0.000 0.933 213 K CB -0.151 32.283 32.500 -0.110 0.000 0.714 213 K HN 0.200 nan 8.250 nan 0.000 0.438 214 K N 0.684 121.056 120.400 -0.046 0.000 2.032 214 K HA -0.118 4.362 4.320 0.266 0.000 0.209 214 K C 1.887 178.467 176.600 -0.033 0.000 1.048 214 K CA 1.375 57.640 56.287 -0.035 0.000 0.927 214 K CB 0.024 32.505 32.500 -0.031 0.000 0.712 214 K HN 0.187 nan 8.250 nan 0.000 0.441 215 R N 0.526 121.004 120.500 -0.036 0.000 2.310 215 R HA 0.041 4.541 4.340 0.266 0.000 0.202 215 R C 0.205 176.486 176.300 -0.031 0.000 0.933 215 R CA -0.052 56.025 56.100 -0.037 0.000 1.054 215 R CB -0.422 29.847 30.300 -0.052 0.000 0.985 215 R HN 0.370 nan 8.270 nan 0.000 0.489 216 N N 1.365 120.048 118.700 -0.028 0.000 2.705 216 N HA -0.184 4.716 4.740 0.266 0.000 0.255 216 N C -0.876 174.632 175.510 -0.003 0.000 1.008 216 N CA -0.080 52.955 53.050 -0.026 0.000 0.742 216 N CB -0.527 37.931 38.487 -0.047 0.000 0.906 216 N HN 0.217 nan 8.380 nan 0.000 0.541 217 L N 1.083 122.314 121.223 0.014 0.000 2.379 217 L HA 0.382 4.881 4.340 0.266 0.000 0.269 217 L C 0.564 177.476 176.870 0.070 0.000 1.084 217 L CA -0.856 54.007 54.840 0.039 0.000 0.802 217 L CB 1.017 43.074 42.059 -0.003 0.000 1.175 217 L HN 0.139 nan 8.230 nan 0.000 0.448 218 L N 2.622 123.886 121.223 0.068 0.000 2.278 218 L HA 0.477 4.977 4.340 0.266 0.000 0.287 218 L C 0.089 176.984 176.870 0.041 0.000 1.072 218 L CA 0.040 54.896 54.840 0.027 0.000 0.819 218 L CB 0.871 42.822 42.059 -0.180 0.000 1.176 218 L HN 0.634 nan 8.230 nan 0.000 0.435 219 A N 5.142 128.030 122.820 0.112 0.000 2.276 219 A HA 0.390 4.870 4.320 0.266 0.000 0.300 219 A C -1.336 176.338 177.584 0.150 0.000 1.235 219 A CA -0.349 51.762 52.037 0.123 0.000 0.867 219 A CB 0.034 19.189 19.000 0.258 0.000 1.137 219 A HN 0.647 nan 8.150 nan 0.000 0.527 220 Y N 3.244 123.513 120.300 -0.051 0.000 2.417 220 Y HA 0.554 5.261 4.550 0.262 0.000 0.336 220 Y C -1.343 174.524 175.900 -0.055 0.000 0.961 220 Y CA -1.855 56.265 58.100 0.033 0.000 1.215 220 Y CB 0.396 38.888 38.460 0.053 0.000 1.120 220 Y HN 0.556 nan 8.280 nan 0.000 0.499 221 F N 4.313 124.468 119.950 0.341 0.000 2.404 221 F HA 0.221 4.893 4.527 0.241 0.000 0.345 221 F C 0.313 176.215 175.800 0.170 0.000 1.110 221 F CA -0.291 57.795 58.000 0.143 0.000 1.130 221 F CB 0.828 39.817 39.000 -0.018 0.000 1.129 221 F HN 0.394 nan 8.300 nan 0.000 0.500 222 D N 5.344 125.850 120.400 0.177 0.000 2.427 222 D HA 0.205 5.005 4.640 0.266 0.000 0.226 222 D C -0.910 175.435 176.300 0.075 0.000 1.076 222 D CA -0.332 53.702 54.000 0.056 0.000 0.849 222 D CB 0.895 41.623 40.800 -0.120 0.000 1.052 222 D HN 0.519 nan 8.370 nan 0.000 0.515 223 M N 4.027 123.657 119.600 0.051 0.000 2.158 223 M HA 0.487 5.127 4.480 0.266 0.000 0.326 223 M C -0.315 175.907 176.300 -0.130 0.000 1.014 223 M CA -0.505 54.802 55.300 0.012 0.000 0.961 223 M CB 1.025 33.626 32.600 0.002 0.000 1.327 223 M HN 0.376 nan 8.290 nan 0.000 0.393 224 A N 3.213 125.904 122.820 -0.215 0.000 2.267 224 A HA 0.198 4.677 4.320 0.266 0.000 0.213 224 A C -0.055 177.072 177.584 -0.762 0.000 1.192 224 A CA 0.334 52.039 52.037 -0.555 0.000 0.851 224 A CB 0.047 18.574 19.000 -0.789 0.000 0.881 224 A HN 0.832 nan 8.150 nan 0.000 0.494 225 Y N -0.208 120.060 120.300 -0.054 0.000 2.666 225 Y HA 0.291 4.990 4.550 0.247 0.000 0.264 225 Y C 0.510 176.462 175.900 0.087 0.000 1.054 225 Y CA -0.815 57.293 58.100 0.014 0.000 1.121 225 Y CB -0.020 38.503 38.460 0.106 0.000 1.190 225 Y HN 0.339 nan 8.280 nan 0.000 0.587 226 Q N 0.895 120.758 119.800 0.106 0.000 2.244 226 Q HA 0.317 4.816 4.340 0.266 0.000 0.278 226 Q C 1.228 177.307 176.000 0.132 0.000 1.093 226 Q CA 1.452 57.312 55.803 0.095 0.000 0.916 226 Q CB 0.229 28.977 28.738 0.017 0.000 1.159 226 Q HN 0.842 nan 8.270 nan 0.000 0.384 227 G N 3.832 112.694 108.800 0.102 0.000 2.268 227 G HA2 -0.356 3.764 3.960 0.266 0.000 0.240 227 G HA3 -0.356 3.764 3.960 0.266 0.000 0.240 227 G C 0.266 175.202 174.900 0.061 0.000 1.010 227 G CA 0.282 45.390 45.100 0.015 0.000 0.618 227 G HN 0.694 nan 8.290 nan 0.000 0.516 228 F N 2.233 122.200 119.950 0.029 0.000 2.416 228 F HA 0.512 5.184 4.527 0.242 0.000 0.296 228 F C 2.521 178.345 175.800 0.039 0.000 1.099 228 F CA 1.851 59.880 58.000 0.049 0.000 1.427 228 F CB -0.145 38.952 39.000 0.161 0.000 1.079 228 F HN 0.352 nan 8.300 nan 0.000 0.536 229 A N -0.305 122.658 122.820 0.238 0.000 1.832 229 A HA -0.126 4.354 4.320 0.266 0.000 0.214 229 A C 2.190 179.783 177.584 0.015 0.000 1.204 229 A CA 1.958 54.075 52.037 0.133 0.000 0.606 229 A CB -1.185 17.925 19.000 0.183 0.000 0.849 229 A HN 0.401 nan 8.150 nan 0.000 0.445 230 S N -3.070 112.638 115.700 0.012 0.000 2.559 230 S HA 0.433 5.063 4.470 0.266 0.000 0.226 230 S C 1.275 175.836 174.600 -0.065 0.000 1.000 230 S CA 1.120 59.305 58.200 -0.025 0.000 0.948 230 S CB 0.371 63.572 63.200 0.000 0.000 0.870 230 S HN 2.048 nan 8.310 nan 0.000 0.497 231 G N 1.251 109.999 108.800 -0.087 0.000 2.179 231 G HA2 -0.215 3.905 3.960 0.266 0.000 0.260 231 G HA3 -0.215 3.905 3.960 0.266 0.000 0.260 231 G C -0.332 174.494 174.900 -0.124 0.000 0.977 231 G CA 0.276 45.298 45.100 -0.130 0.000 0.641 231 G HN 0.717 nan 8.290 nan 0.000 0.533 232 D N 0.235 120.585 120.400 -0.083 0.000 2.505 232 D HA 0.421 5.221 4.640 0.266 0.000 0.250 232 D C 1.862 178.131 176.300 -0.052 0.000 1.164 232 D CA -0.363 53.591 54.000 -0.075 0.000 0.870 232 D CB 0.560 41.330 40.800 -0.052 0.000 1.160 232 D HN 0.475 nan 8.370 nan 0.000 0.549 233 I N 1.575 122.098 120.570 -0.078 0.000 2.335 233 I HA -0.179 4.151 4.170 0.266 0.000 0.251 233 I C 0.988 177.098 176.117 -0.012 0.000 1.129 233 I CA 0.818 62.093 61.300 -0.042 0.000 1.402 233 I CB -0.120 37.851 38.000 -0.048 0.000 1.069 233 I HN 0.116 nan 8.210 nan 0.000 0.424 234 N N 1.445 120.140 118.700 -0.009 0.000 2.171 234 N HA -0.144 4.755 4.740 0.266 0.000 0.184 234 N C 2.016 177.571 175.510 0.074 0.000 1.021 234 N CA 1.162 54.223 53.050 0.018 0.000 0.854 234 N CB -0.483 38.014 38.487 0.016 0.000 0.994 234 N HN 0.484 nan 8.380 nan 0.000 0.426 235 R N 1.217 121.753 120.500 0.060 0.000 2.075 235 R HA -0.083 4.416 4.340 0.266 0.000 0.232 235 R C 0.713 177.084 176.300 0.117 0.000 1.126 235 R CA 1.295 57.444 56.100 0.082 0.000 0.963 235 R CB -0.005 30.306 30.300 0.019 0.000 0.858 235 R HN 0.084 nan 8.270 nan 0.000 0.435 236 D N 0.221 120.668 120.400 0.080 0.000 2.178 236 D HA -0.109 4.691 4.640 0.266 0.000 0.201 236 D C 1.215 177.554 176.300 0.064 0.000 0.980 236 D CA 1.369 55.426 54.000 0.096 0.000 0.842 236 D CB 0.004 40.861 40.800 0.095 0.000 0.948 236 D HN 0.345 nan 8.370 nan 0.000 0.472 237 A N -0.694 122.138 122.820 0.021 0.000 2.345 237 A HA 0.084 4.564 4.320 0.266 0.000 0.225 237 A C 1.679 179.191 177.584 -0.119 0.000 1.243 237 A CA -0.361 51.627 52.037 -0.082 0.000 0.875 237 A CB -0.782 18.153 19.000 -0.108 0.000 0.929 237 A HN 0.246 nan 8.150 nan 0.000 0.502 238 W N 1.022 122.224 121.300 -0.165 0.000 2.301 238 W HA -0.348 4.430 4.660 0.197 0.000 0.325 238 W C 2.277 178.659 176.519 -0.229 0.000 1.250 238 W CA 3.108 60.361 57.345 -0.153 0.000 1.261 238 W CB -0.205 29.200 29.460 -0.093 0.000 1.157 238 W HN 0.362 nan 8.180 nan 0.000 0.473 239 A N -0.192 122.441 122.820 -0.312 0.000 1.933 239 A HA -0.189 4.291 4.320 0.266 0.000 0.218 239 A C 1.923 179.023 177.584 -0.806 0.000 1.175 239 A CA 1.829 53.407 52.037 -0.765 0.000 0.628 239 A CB -1.222 16.712 19.000 -1.777 0.000 0.814 239 A HN 0.513 nan 8.150 nan 0.000 0.444 240 L N -0.166 120.471 121.223 -0.977 0.000 2.017 240 L HA -0.120 4.380 4.340 0.266 0.000 0.208 240 L C 2.363 178.841 176.870 -0.654 0.000 1.073 240 L CA 2.066 56.146 54.840 -1.265 0.000 0.745 240 L CB -0.568 40.859 42.059 -1.054 0.000 0.894 240 L HN 0.327 nan 8.230 nan 0.000 0.432 241 R N -1.464 118.731 120.500 -0.509 0.000 2.096 241 R HA -0.205 4.295 4.340 0.266 0.000 0.235 241 R C 2.353 178.434 176.300 -0.366 0.000 1.127 241 R CA 1.480 57.352 56.100 -0.380 0.000 0.968 241 R CB -0.767 29.331 30.300 -0.336 0.000 0.861 241 R HN 0.559 nan 8.270 nan 0.000 0.440 242 H N 0.017 118.726 119.070 -0.603 0.000 2.389 242 H HA -0.096 4.621 4.556 0.267 0.000 0.299 242 H C 1.554 176.766 175.328 -0.193 0.000 1.081 242 H CA 1.558 57.273 56.048 -0.556 0.000 1.345 242 H CB -0.072 29.082 29.762 -1.013 0.000 1.393 242 H HN 0.033 nan 8.280 nan 0.000 0.520 243 F N 0.323 120.048 119.950 -0.376 0.000 2.102 243 F HA -0.121 4.573 4.527 0.277 0.000 0.298 243 F C 2.473 178.142 175.800 -0.219 0.000 1.105 243 F CA 1.319 59.192 58.000 -0.211 0.000 1.239 243 F CB -0.651 38.345 39.000 -0.006 0.000 0.991 243 F HN 0.189 nan 8.300 nan 0.000 0.474 244 I N -0.209 120.338 120.570 -0.039 0.000 2.361 244 I HA -0.280 4.050 4.170 0.266 0.000 0.251 244 I C 2.422 178.466 176.117 -0.121 0.000 1.133 244 I CA 1.650 62.904 61.300 -0.077 0.000 1.413 244 I CB -0.477 37.458 38.000 -0.109 0.000 1.073 244 I HN 0.226 nan 8.210 nan 0.000 0.424 245 E N 0.659 120.744 120.200 -0.191 0.000 2.152 245 E HA -0.212 4.298 4.350 0.266 0.000 0.192 245 E C 1.864 178.339 176.600 -0.207 0.000 0.983 245 E CA 0.749 57.034 56.400 -0.191 0.000 0.818 245 E CB 0.152 29.714 29.700 -0.229 0.000 0.758 245 E HN 0.399 nan 8.360 nan 0.000 0.467 246 Q N -0.354 119.268 119.800 -0.296 0.000 2.482 246 Q HA 0.048 4.548 4.340 0.266 0.000 0.209 246 Q C 0.966 176.870 176.000 -0.160 0.000 0.961 246 Q CA 0.930 56.572 55.803 -0.269 0.000 0.945 246 Q CB 0.895 29.395 28.738 -0.396 0.000 1.012 246 Q HN 0.510 nan 8.270 nan 0.000 0.515 247 G N 1.107 109.836 108.800 -0.119 0.000 2.132 247 G HA2 -0.248 3.872 3.960 0.266 0.000 0.234 247 G HA3 -0.248 3.872 3.960 0.266 0.000 0.234 247 G C 0.019 174.894 174.900 -0.041 0.000 0.989 247 G CA -0.171 44.888 45.100 -0.068 0.000 0.676 247 G HN 0.321 nan 8.290 nan 0.000 0.522 248 I N 1.494 122.046 120.570 -0.031 0.000 2.312 248 I HA 0.285 4.615 4.170 0.266 0.000 0.291 248 I C -0.587 175.570 176.117 0.067 0.000 1.031 248 I CA -0.658 60.665 61.300 0.039 0.000 1.293 248 I CB 1.093 39.151 38.000 0.098 0.000 1.403 248 I HN -0.102 nan 8.210 nan 0.000 0.484 249 D N 7.145 127.583 120.400 0.063 0.000 2.441 249 D HA 0.214 5.014 4.640 0.266 0.000 0.221 249 D C 0.154 176.503 176.300 0.082 0.000 1.156 249 D CA -0.032 54.002 54.000 0.056 0.000 0.896 249 D CB 1.103 41.933 40.800 0.051 0.000 1.028 249 D HN 0.275 nan 8.370 nan 0.000 0.509 250 V N 0.511 120.475 119.914 0.083 0.000 3.403 250 V HA 0.680 4.960 4.120 0.266 0.000 0.305 250 V C 0.338 176.433 176.094 0.002 0.000 1.060 250 V CA -0.718 61.648 62.300 0.109 0.000 1.053 250 V CB 1.570 33.507 31.823 0.190 0.000 1.198 250 V HN 0.214 nan 8.190 nan 0.000 0.447 251 V N 0.564 120.457 119.914 -0.035 0.000 2.769 251 V HA 0.925 5.205 4.120 0.266 0.000 0.312 251 V C -0.787 175.226 176.094 -0.135 0.000 1.061 251 V CA -0.672 61.482 62.300 -0.243 0.000 0.931 251 V CB 1.317 32.957 31.823 -0.305 0.000 1.010 251 V HN 1.407 nan 8.190 nan 0.000 0.433 252 L N 2.777 123.859 121.223 -0.234 0.000 2.506 252 L HA 0.861 5.361 4.340 0.266 0.000 0.257 252 L C -0.679 176.279 176.870 0.147 0.000 0.964 252 L CA 0.037 54.921 54.840 0.073 0.000 0.836 252 L CB 2.225 44.254 42.059 -0.050 0.000 1.384 252 L HN 1.059 nan 8.230 nan 0.000 0.410 253 S N 2.562 118.464 115.700 0.337 0.000 2.519 253 S HA 0.715 5.345 4.470 0.266 0.000 0.309 253 S C -1.124 173.540 174.600 0.107 0.000 1.100 253 S CA -0.450 57.937 58.200 0.311 0.000 1.059 253 S CB 1.096 64.533 63.200 0.395 0.000 1.008 253 S HN 0.739 nan 8.310 nan 0.000 0.478 254 Q N 1.931 121.756 119.800 0.043 0.000 2.345 254 Q HA 0.633 5.133 4.340 0.266 0.000 0.268 254 Q C -1.105 174.822 176.000 -0.122 0.000 1.054 254 Q CA -0.709 55.032 55.803 -0.103 0.000 0.835 254 Q CB 2.171 30.808 28.738 -0.169 0.000 1.339 254 Q HN 0.590 nan 8.270 nan 0.000 0.447 255 S N 0.849 116.378 115.700 -0.286 0.000 2.536 255 S HA 0.487 5.117 4.470 0.266 0.000 0.287 255 S C -1.189 173.148 174.600 -0.438 0.000 1.101 255 S CA -0.336 57.711 58.200 -0.255 0.000 0.950 255 S CB 0.633 63.659 63.200 -0.291 0.000 1.056 255 S HN 0.660 nan 8.310 nan 0.000 0.481 256 Y N 2.397 122.625 120.300 -0.120 0.000 2.557 256 Y HA 0.380 5.098 4.550 0.279 0.000 0.247 256 Y C 1.951 177.703 175.900 -0.247 0.000 1.164 256 Y CA 0.187 58.209 58.100 -0.130 0.000 1.218 256 Y CB 0.096 38.510 38.460 -0.076 0.000 1.210 256 Y HN 0.810 nan 8.280 nan 0.000 0.529 257 A N 0.521 123.198 122.820 -0.239 0.000 1.940 257 A HA -0.212 4.268 4.320 0.266 0.000 0.219 257 A C 1.931 178.927 177.584 -0.979 0.000 1.176 257 A CA 2.013 53.744 52.037 -0.510 0.000 0.631 257 A CB -0.142 18.645 19.000 -0.356 0.000 0.814 257 A HN 0.366 nan 8.150 nan 0.000 0.446 258 K N -0.059 119.953 120.400 -0.646 0.000 2.121 258 K HA -0.034 4.446 4.320 0.266 0.000 0.203 258 K C 1.776 178.252 176.600 -0.207 0.000 1.041 258 K CA 0.953 56.896 56.287 -0.573 0.000 0.969 258 K CB -0.253 31.820 32.500 -0.712 0.000 0.799 258 K HN 0.583 nan 8.250 nan 0.000 0.456 259 N N 0.889 119.568 118.700 -0.035 0.000 2.364 259 N HA -0.149 4.750 4.740 0.266 0.000 0.183 259 N C 1.235 177.024 175.510 0.465 0.000 1.022 259 N CA 1.512 54.747 53.050 0.310 0.000 0.883 259 N CB -0.046 38.641 38.487 0.334 0.000 0.965 259 N HN 0.222 nan 8.380 nan 0.000 0.438 260 M N -1.791 117.945 119.600 0.227 0.000 2.300 260 M HA 0.289 4.929 4.480 0.266 0.000 0.313 260 M C 0.589 176.912 176.300 0.038 0.000 0.988 260 M CA 0.295 55.692 55.300 0.162 0.000 1.012 260 M CB 0.952 33.546 32.600 -0.010 0.000 1.586 260 M HN 0.219 nan 8.290 nan 0.000 0.562 261 G N 1.974 110.735 108.800 -0.064 0.000 2.273 261 G HA2 -0.249 3.871 3.960 0.266 0.000 0.280 261 G HA3 -0.249 3.871 3.960 0.266 0.000 0.280 261 G C 0.381 175.229 174.900 -0.087 0.000 1.047 261 G CA 0.030 45.074 45.100 -0.094 0.000 0.869 261 G HN 0.491 nan 8.290 nan 0.000 0.502 262 L N -1.015 120.083 121.223 -0.208 0.000 2.591 262 L HA 0.144 4.644 4.340 0.266 0.000 0.228 262 L C 2.438 179.281 176.870 -0.045 0.000 1.133 262 L CA -0.231 54.554 54.840 -0.093 0.000 0.880 262 L CB -0.439 41.566 42.059 -0.089 0.000 1.033 262 L HN 0.429 nan 8.230 nan 0.000 0.450 263 Y N 0.717 121.030 120.300 0.020 0.000 1.837 263 Y HA -0.453 4.257 4.550 0.266 0.000 0.148 263 Y C 2.423 178.326 175.900 0.004 0.000 1.041 263 Y CA 1.884 59.994 58.100 0.016 0.000 0.733 263 Y CB -1.705 36.777 38.460 0.036 0.000 0.619 263 Y HN 0.243 nan 8.280 nan 0.000 0.645 264 G N -0.901 108.009 108.800 0.183 0.000 2.625 264 G HA2 -0.116 4.004 3.960 0.266 0.000 0.214 264 G HA3 -0.116 4.004 3.960 0.266 0.000 0.214 264 G C 1.242 176.158 174.900 0.027 0.000 1.132 264 G CA 0.877 46.029 45.100 0.086 0.000 0.782 264 G HN 0.456 nan 8.290 nan 0.000 0.538 265 E N 0.386 120.590 120.200 0.005 0.000 2.442 265 E HA 0.004 4.514 4.350 0.266 0.000 0.195 265 E C 0.438 176.998 176.600 -0.067 0.000 1.030 265 E CA -0.087 56.288 56.400 -0.042 0.000 0.869 265 E CB 0.152 29.813 29.700 -0.065 0.000 0.857 265 E HN 0.154 nan 8.360 nan 0.000 0.505 266 R N -0.235 120.238 120.500 -0.045 0.000 3.079 266 R HA -0.160 4.340 4.340 0.266 0.000 0.254 266 R C -0.448 175.808 176.300 -0.073 0.000 0.900 266 R CA 0.780 56.850 56.100 -0.049 0.000 0.641 266 R CB -3.039 27.223 30.300 -0.065 0.000 1.307 266 R HN 0.151 nan 8.270 nan 0.000 0.477 267 A N 0.372 123.161 122.820 -0.051 0.000 2.288 267 A HA 0.838 5.318 4.320 0.266 0.000 0.320 267 A C 0.730 178.457 177.584 0.238 0.000 1.217 267 A CA 0.391 52.393 52.037 -0.057 0.000 0.840 267 A CB 1.723 20.581 19.000 -0.236 0.000 1.179 267 A HN 0.794 nan 8.150 nan 0.000 0.504 268 G N -0.315 108.679 108.800 0.323 0.000 2.550 268 G HA2 0.843 4.963 3.960 0.266 0.000 0.293 268 G HA3 0.843 4.963 3.960 0.266 0.000 0.293 268 G C -1.061 174.112 174.900 0.456 0.000 1.402 268 G CA 0.172 45.518 45.100 0.410 0.000 0.784 268 G HN 1.955 nan 8.290 nan 0.000 0.482 269 A N -1.060 121.957 122.820 0.328 0.000 2.604 269 A HA 0.749 5.229 4.320 0.266 0.000 0.295 269 A C -2.120 175.620 177.584 0.259 0.000 1.067 269 A CA -0.569 51.643 52.037 0.292 0.000 0.683 269 A CB 1.603 20.722 19.000 0.198 0.000 1.281 269 A HN 1.818 nan 8.150 nan 0.000 0.407 270 F N 1.234 121.246 119.950 0.104 0.000 2.458 270 F HA 0.761 5.448 4.527 0.266 0.000 0.336 270 F C -0.179 175.636 175.800 0.025 0.000 1.114 270 F CA 0.046 58.087 58.000 0.068 0.000 0.987 270 F CB 2.150 41.191 39.000 0.068 0.000 1.130 270 F HN 0.499 nan 8.300 nan 0.000 0.458 271 T N 5.479 119.532 114.554 -0.835 0.000 2.886 271 T HA 0.605 5.115 4.350 0.266 0.000 0.292 271 T C -1.279 172.933 174.700 -0.814 0.000 1.012 271 T CA -0.599 61.144 62.100 -0.594 0.000 0.982 271 T CB 1.784 70.497 68.868 -0.258 0.000 1.018 271 T HN 0.367 nan 8.240 nan 0.000 0.451 272 V N 4.243 123.859 119.914 -0.496 0.000 2.448 272 V HA 0.470 4.750 4.120 0.266 0.000 0.295 272 V C -0.392 175.629 176.094 -0.122 0.000 1.025 272 V CA -0.983 61.120 62.300 -0.329 0.000 0.859 272 V CB 1.637 33.303 31.823 -0.262 0.000 0.988 272 V HN 0.734 nan 8.190 nan 0.000 0.431 273 I N 3.849 124.379 120.570 -0.067 0.000 2.325 273 I HA 0.360 4.690 4.170 0.266 0.000 0.291 273 I C 0.281 176.408 176.117 0.016 0.000 1.019 273 I CA 0.212 61.511 61.300 -0.000 0.000 1.302 273 I CB 0.930 38.931 38.000 0.002 0.000 1.401 273 I HN 0.618 nan 8.210 nan 0.000 0.485 274 C N 5.661 124.970 119.300 0.015 0.000 2.423 274 C HA 0.430 5.050 4.460 0.266 0.000 0.378 274 C C 2.170 177.168 174.990 0.014 0.000 1.244 274 C CA -0.725 58.303 59.018 0.016 0.000 1.978 274 C CB 2.181 29.913 27.740 -0.013 0.000 2.252 274 C HN 0.788 nan 8.230 nan 0.000 0.526 275 R N 0.647 121.156 120.500 0.015 0.000 2.075 275 R HA -0.020 4.480 4.340 0.266 0.000 0.232 275 R C -0.148 176.149 176.300 -0.005 0.000 1.126 275 R CA 1.862 57.968 56.100 0.009 0.000 0.963 275 R CB -0.166 30.143 30.300 0.016 0.000 0.858 275 R HN 1.000 nan 8.270 nan 0.000 0.435 276 D N -4.537 115.853 120.400 -0.017 0.000 2.665 276 D HA 0.232 5.032 4.640 0.266 0.000 0.287 276 D C -0.034 176.231 176.300 -0.058 0.000 1.266 276 D CA -0.120 53.861 54.000 -0.032 0.000 0.830 276 D CB 0.424 41.208 40.800 -0.027 0.000 1.356 276 D HN -0.118 nan 8.370 nan 0.000 0.437 277 A N -0.379 122.395 122.820 -0.076 0.000 2.019 277 A HA -0.161 4.319 4.320 0.266 0.000 0.219 277 A C 1.729 179.254 177.584 -0.098 0.000 1.164 277 A CA 1.431 53.401 52.037 -0.112 0.000 0.644 277 A CB -0.706 18.226 19.000 -0.114 0.000 0.805 277 A HN 0.497 nan 8.150 nan 0.000 0.449 278 E N -0.196 119.963 120.200 -0.068 0.000 2.028 278 E HA -0.172 4.338 4.350 0.266 0.000 0.191 278 E C 1.933 178.500 176.600 -0.054 0.000 0.988 278 E CA 1.353 57.719 56.400 -0.056 0.000 0.799 278 E CB -0.551 29.126 29.700 -0.039 0.000 0.755 278 E HN 0.812 nan 8.360 nan 0.000 0.447 279 E N 0.299 120.472 120.200 -0.044 0.000 2.118 279 E HA -0.203 4.307 4.350 0.266 0.000 0.195 279 E C 1.862 178.431 176.600 -0.051 0.000 0.992 279 E CA 1.092 57.472 56.400 -0.033 0.000 0.804 279 E CB -0.031 29.662 29.700 -0.012 0.000 0.741 279 E HN 0.194 nan 8.360 nan 0.000 0.458 280 A N 1.225 123.997 122.820 -0.080 0.000 1.902 280 A HA -0.190 4.290 4.320 0.266 0.000 0.217 280 A C 2.028 179.541 177.584 -0.119 0.000 1.181 280 A CA 1.414 53.379 52.037 -0.119 0.000 0.623 280 A CB -0.300 18.587 19.000 -0.188 0.000 0.818 280 A HN 0.058 nan 8.150 nan 0.000 0.443 281 K N -0.043 120.294 120.400 -0.105 0.000 2.097 281 K HA -0.072 4.408 4.320 0.266 0.000 0.205 281 K C 2.108 178.667 176.600 -0.070 0.000 1.050 281 K CA 1.238 57.471 56.287 -0.089 0.000 0.938 281 K CB -0.370 32.085 32.500 -0.076 0.000 0.718 281 K HN 0.548 nan 8.250 nan 0.000 0.442 282 R N 0.375 120.837 120.500 -0.062 0.000 2.062 282 R HA -0.042 4.458 4.340 0.266 0.000 0.231 282 R C 2.404 178.661 176.300 -0.072 0.000 1.136 282 R CA 1.115 57.180 56.100 -0.057 0.000 0.948 282 R CB -0.683 29.588 30.300 -0.049 0.000 0.845 282 R HN -0.074 nan 8.270 nan 0.000 0.430 283 V N 1.610 121.482 119.914 -0.069 0.000 2.332 283 V HA -0.262 4.018 4.120 0.266 0.000 0.248 283 V C 2.389 178.422 176.094 -0.102 0.000 1.055 283 V CA 2.014 64.272 62.300 -0.070 0.000 1.038 283 V CB -0.534 31.259 31.823 -0.050 0.000 0.651 283 V HN 0.422 nan 8.190 nan 0.000 0.450 284 E N 0.532 120.673 120.200 -0.098 0.000 2.153 284 E HA -0.231 4.279 4.350 0.266 0.000 0.194 284 E C 2.337 178.910 176.600 -0.044 0.000 0.988 284 E CA 1.526 57.878 56.400 -0.081 0.000 0.811 284 E CB -0.110 29.540 29.700 -0.083 0.000 0.746 284 E HN 0.744 nan 8.360 nan 0.000 0.466 285 S N -0.002 115.675 115.700 -0.039 0.000 2.383 285 S HA -0.158 4.472 4.470 0.266 0.000 0.227 285 S C 1.944 176.553 174.600 0.014 0.000 1.026 285 S CA 0.728 58.919 58.200 -0.016 0.000 0.981 285 S CB -0.116 63.073 63.200 -0.018 0.000 0.818 285 S HN 0.217 nan 8.310 nan 0.000 0.472 286 Q N 1.082 120.890 119.800 0.014 0.000 2.119 286 Q HA 0.174 4.674 4.340 0.266 0.000 0.201 286 Q C 2.343 178.459 176.000 0.194 0.000 0.972 286 Q CA 0.972 56.832 55.803 0.095 0.000 0.847 286 Q CB -0.597 28.082 28.738 -0.098 0.000 0.903 286 Q HN 0.572 nan 8.270 nan 0.000 0.433 287 L N 0.516 121.801 121.223 0.103 0.000 2.093 287 L HA -0.160 4.340 4.340 0.266 0.000 0.208 287 L C 2.383 179.283 176.870 0.051 0.000 1.085 287 L CA 1.047 55.933 54.840 0.077 0.000 0.755 287 L CB -0.213 41.824 42.059 -0.037 0.000 0.904 287 L HN 0.159 nan 8.230 nan 0.000 0.435 288 K N 0.174 120.590 120.400 0.026 0.000 2.057 288 K HA -0.137 4.343 4.320 0.266 0.000 0.207 288 K C 2.045 178.641 176.600 -0.005 0.000 1.049 288 K CA 1.283 57.569 56.287 -0.002 0.000 0.931 288 K CB -0.187 32.309 32.500 -0.008 0.000 0.714 288 K HN 0.260 nan 8.250 nan 0.000 0.440 289 I N 1.249 121.840 120.570 0.035 0.000 2.361 289 I HA -0.267 4.062 4.170 0.266 0.000 0.251 289 I C 2.315 178.452 176.117 0.034 0.000 1.133 289 I CA 0.887 62.212 61.300 0.041 0.000 1.413 289 I CB -0.086 37.965 38.000 0.084 0.000 1.073 289 I HN 0.180 nan 8.210 nan 0.000 0.424 290 L N 0.273 121.535 121.223 0.065 0.000 2.095 290 L HA -0.137 4.363 4.340 0.266 0.000 0.204 290 L C 2.461 179.302 176.870 -0.048 0.000 1.080 290 L CA 1.664 56.536 54.840 0.053 0.000 0.759 290 L CB -0.117 42.029 42.059 0.145 0.000 0.914 290 L HN 0.211 nan 8.230 nan 0.000 0.439 291 I N -0.777 119.731 120.570 -0.103 0.000 2.286 291 I HA -0.292 4.038 4.170 0.266 0.000 0.245 291 I C 2.716 178.591 176.117 -0.404 0.000 1.104 291 I CA 0.744 61.863 61.300 -0.302 0.000 1.397 291 I CB -0.371 37.471 38.000 -0.263 0.000 1.072 291 I HN 0.259 nan 8.210 nan 0.000 0.417 292 R N 1.278 121.635 120.500 -0.238 0.000 2.112 292 R HA -0.191 4.309 4.340 0.266 0.000 0.242 292 R C -0.764 175.424 176.300 -0.188 0.000 1.137 292 R CA 2.169 58.145 56.100 -0.206 0.000 0.944 292 R CB -1.297 28.926 30.300 -0.128 0.000 0.857 292 R HN 0.262 nan 8.270 nan 0.000 0.435 293 P HA -0.005 nan 4.420 nan 0.000 0.249 293 P C 0.654 177.901 177.300 -0.088 0.000 1.241 293 P CA 1.020 64.066 63.100 -0.090 0.000 0.781 293 P CB 0.065 31.732 31.700 -0.056 0.000 1.088 294 M N -1.533 117.970 119.600 -0.161 0.000 2.556 294 M HA 0.072 4.712 4.480 0.266 0.000 0.259 294 M C 0.780 177.087 176.300 0.011 0.000 1.175 294 M CA 1.397 56.639 55.300 -0.097 0.000 1.202 294 M CB 0.327 32.842 32.600 -0.142 0.000 1.298 294 M HN -0.008 nan 8.290 nan 0.000 0.492 295 Y N -4.566 115.724 120.300 -0.017 0.000 2.991 295 Y HA 0.476 5.186 4.550 0.266 0.000 0.289 295 Y C 0.873 176.749 175.900 -0.040 0.000 1.008 295 Y CA 0.157 58.244 58.100 -0.021 0.000 1.266 295 Y CB -0.322 38.131 38.460 -0.011 0.000 1.401 295 Y HN 0.194 nan 8.280 nan 0.000 0.587 296 S N 1.377 116.939 115.700 -0.230 0.000 2.260 296 S HA -0.326 4.304 4.470 0.266 0.000 0.243 296 S C -0.027 174.481 174.600 -0.153 0.000 1.065 296 S CA 2.193 60.282 58.200 -0.186 0.000 2.199 296 S CB -1.837 61.270 63.200 -0.155 0.000 1.307 296 S HN 1.135 nan 8.310 nan 0.000 0.497 297 N N 1.537 120.259 118.700 0.036 0.000 2.591 297 N HA 0.734 5.634 4.740 0.266 0.000 0.263 297 N C -3.276 172.421 175.510 0.311 0.000 1.308 297 N CA -1.238 51.882 53.050 0.117 0.000 0.837 297 N CB 1.676 40.158 38.487 -0.008 0.000 1.548 297 N HN 0.339 nan 8.380 nan 0.000 0.493 298 P HA 0.375 nan 4.420 nan 0.000 0.279 298 P C -2.659 174.652 177.300 0.020 0.000 1.252 298 P CA -1.293 61.878 63.100 0.118 0.000 0.811 298 P CB 0.085 31.855 31.700 0.115 0.000 1.035 299 P HA 0.074 nan 4.420 nan 0.000 0.271 299 P C 1.089 178.327 177.300 -0.104 0.000 1.226 299 P CA 0.040 63.098 63.100 -0.071 0.000 0.765 299 P CB 0.446 32.087 31.700 -0.099 0.000 0.835 300 M N 2.590 122.143 119.600 -0.078 0.000 2.288 300 M HA -0.135 4.504 4.480 0.266 0.000 0.266 300 M C 1.362 177.577 176.300 -0.141 0.000 1.072 300 M CA 1.590 56.828 55.300 -0.103 0.000 1.132 300 M CB -0.801 31.768 32.600 -0.052 0.000 1.386 300 M HN 0.062 nan 8.290 nan 0.000 0.432 301 N N 1.147 119.775 118.700 -0.120 0.000 2.018 301 N HA -0.101 4.799 4.740 0.266 0.000 0.196 301 N C 1.937 177.346 175.510 -0.167 0.000 1.043 301 N CA 2.654 55.632 53.050 -0.121 0.000 0.856 301 N CB -0.736 37.699 38.487 -0.085 0.000 1.042 301 N HN 0.532 nan 8.380 nan 0.000 0.423 302 G N -0.472 108.211 108.800 -0.195 0.000 2.418 302 G HA2 -0.187 3.933 3.960 0.266 0.000 0.217 302 G HA3 -0.187 3.933 3.960 0.266 0.000 0.217 302 G C 1.540 176.201 174.900 -0.399 0.000 1.158 302 G CA 1.142 46.095 45.100 -0.245 0.000 0.771 302 G HN 0.512 nan 8.290 nan 0.000 0.545 303 A N 0.495 122.991 122.820 -0.540 0.000 1.930 303 A HA 0.062 4.542 4.320 0.266 0.000 0.217 303 A C 2.422 179.743 177.584 -0.439 0.000 1.175 303 A CA 1.501 53.005 52.037 -0.887 0.000 0.627 303 A CB -0.341 18.076 19.000 -0.971 0.000 0.815 303 A HN 0.345 nan 8.150 nan 0.000 0.443 304 R N -0.662 119.678 120.500 -0.267 0.000 2.081 304 R HA -0.021 4.479 4.340 0.266 0.000 0.235 304 R C 1.962 178.179 176.300 -0.139 0.000 1.131 304 R CA 1.564 57.574 56.100 -0.151 0.000 0.960 304 R CB -0.405 29.827 30.300 -0.113 0.000 0.856 304 R HN 0.570 nan 8.270 nan 0.000 0.436 305 I N 0.210 120.678 120.570 -0.170 0.000 2.202 305 I HA -0.247 4.083 4.170 0.266 0.000 0.242 305 I C 2.556 178.556 176.117 -0.195 0.000 1.091 305 I CA 1.247 62.452 61.300 -0.159 0.000 1.368 305 I CB -0.334 37.574 38.000 -0.152 0.000 1.058 305 I HN 0.195 nan 8.210 nan 0.000 0.410 306 A N -0.391 122.275 122.820 -0.256 0.000 1.902 306 A HA -0.240 4.240 4.320 0.266 0.000 0.217 306 A C 2.479 179.946 177.584 -0.195 0.000 1.181 306 A CA 2.195 54.042 52.037 -0.316 0.000 0.623 306 A CB -0.884 17.838 19.000 -0.462 0.000 0.818 306 A HN 0.389 nan 8.150 nan 0.000 0.443 307 S N -0.641 115.032 115.700 -0.045 0.000 2.370 307 S HA -0.117 4.512 4.470 0.266 0.000 0.226 307 S C 1.959 176.527 174.600 -0.053 0.000 1.033 307 S CA 1.410 59.612 58.200 0.004 0.000 1.011 307 S CB -0.454 62.786 63.200 0.068 0.000 0.852 307 S HN 0.487 nan 8.310 nan 0.000 0.457 308 L N 0.754 121.935 121.223 -0.069 0.000 2.012 308 L HA -0.123 4.377 4.340 0.266 0.000 0.210 308 L C 2.349 179.179 176.870 -0.067 0.000 1.073 308 L CA 1.683 56.488 54.840 -0.059 0.000 0.748 308 L CB -0.547 41.475 42.059 -0.062 0.000 0.891 308 L HN 0.424 nan 8.230 nan 0.000 0.431 309 I N -0.339 120.161 120.570 -0.117 0.000 2.127 309 I HA -0.368 3.962 4.170 0.266 0.000 0.241 309 I C 2.453 178.507 176.117 -0.105 0.000 1.075 309 I CA 1.430 62.651 61.300 -0.132 0.000 1.334 309 I CB -0.262 37.574 38.000 -0.272 0.000 1.040 309 I HN 0.242 nan 8.210 nan 0.000 0.405 310 L N 0.353 121.478 121.223 -0.163 0.000 2.093 310 L HA -0.171 4.329 4.340 0.266 0.000 0.208 310 L C 1.845 178.694 176.870 -0.035 0.000 1.085 310 L CA 1.151 55.927 54.840 -0.106 0.000 0.755 310 L CB -0.544 41.420 42.059 -0.158 0.000 0.904 310 L HN 0.351 nan 8.230 nan 0.000 0.435 311 N N -1.234 117.446 118.700 -0.034 0.000 2.353 311 N HA 0.016 4.916 4.740 0.266 0.000 0.185 311 N C 0.046 175.557 175.510 0.002 0.000 1.098 311 N CA 0.387 53.431 53.050 -0.009 0.000 0.872 311 N CB 0.487 38.971 38.487 -0.006 0.000 0.970 311 N HN 0.158 nan 8.380 nan 0.000 0.467 312 T N 2.171 116.727 114.554 0.002 0.000 2.801 312 T HA 0.235 4.744 4.350 0.266 0.000 0.306 312 T C -1.776 172.941 174.700 0.029 0.000 1.020 312 T CA -1.470 60.637 62.100 0.012 0.000 0.948 312 T CB 2.378 71.249 68.868 0.005 0.000 0.962 312 T HN -0.088 nan 8.240 nan 0.000 0.465 313 P HA -0.205 nan 4.420 nan 0.000 0.218 313 P C 1.541 178.869 177.300 0.047 0.000 1.154 313 P CA 1.049 64.172 63.100 0.038 0.000 0.872 313 P CB 0.393 32.109 31.700 0.028 0.000 0.790 314 E N -0.534 119.689 120.200 0.039 0.000 2.072 314 E HA -0.120 4.390 4.350 0.266 0.000 0.191 314 E C 1.979 178.615 176.600 0.060 0.000 0.985 314 E CA 1.120 57.546 56.400 0.042 0.000 0.801 314 E CB -1.106 28.613 29.700 0.032 0.000 0.750 314 E HN 0.133 nan 8.360 nan 0.000 0.452 315 L N -0.090 121.169 121.223 0.059 0.000 2.027 315 L HA -0.080 4.420 4.340 0.266 0.000 0.206 315 L C 2.826 179.784 176.870 0.147 0.000 1.074 315 L CA 1.394 56.281 54.840 0.078 0.000 0.745 315 L CB -0.449 41.632 42.059 0.036 0.000 0.898 315 L HN 0.150 nan 8.230 nan 0.000 0.433 316 R N 0.709 121.295 120.500 0.144 0.000 2.091 316 R HA -0.234 4.266 4.340 0.266 0.000 0.238 316 R C 2.334 178.785 176.300 0.251 0.000 1.136 316 R CA 1.803 58.053 56.100 0.251 0.000 0.959 316 R CB -0.039 30.368 30.300 0.179 0.000 0.856 316 R HN 0.166 nan 8.270 nan 0.000 0.437 317 K N 0.415 120.898 120.400 0.138 0.000 2.026 317 K HA -0.218 4.262 4.320 0.266 0.000 0.208 317 K C 2.008 178.656 176.600 0.079 0.000 1.048 317 K CA 1.996 58.332 56.287 0.082 0.000 0.929 317 K CB -0.068 32.464 32.500 0.054 0.000 0.713 317 K HN 0.233 nan 8.250 nan 0.000 0.439 318 E N -0.675 119.589 120.200 0.108 0.000 2.150 318 E HA -0.220 4.289 4.350 0.266 0.000 0.193 318 E C 1.739 178.429 176.600 0.151 0.000 0.985 318 E CA 1.159 57.623 56.400 0.106 0.000 0.814 318 E CB -0.199 29.564 29.700 0.104 0.000 0.752 318 E HN 0.464 nan 8.360 nan 0.000 0.466 319 W N 1.392 122.706 121.300 0.022 0.000 2.354 319 W HA -0.186 4.633 4.660 0.266 0.000 0.315 319 W C 1.658 178.196 176.519 0.032 0.000 1.206 319 W CA 1.681 59.044 57.345 0.030 0.000 1.290 319 W CB -0.628 28.849 29.460 0.030 0.000 1.152 319 W HN 0.069 nan 8.180 nan 0.000 0.489 320 L N 0.121 121.166 121.223 -0.295 0.000 2.043 320 L HA -0.297 4.203 4.340 0.266 0.000 0.212 320 L C 2.321 179.018 176.870 -0.288 0.000 1.075 320 L CA 1.636 56.201 54.840 -0.458 0.000 0.752 320 L CB -1.439 40.451 42.059 -0.282 0.000 0.891 320 L HN -0.087 nan 8.230 nan 0.000 0.432 321 V N -0.331 119.499 119.914 -0.139 0.000 2.307 321 V HA -0.256 4.024 4.120 0.266 0.000 0.245 321 V C 2.400 178.444 176.094 -0.082 0.000 1.045 321 V CA 1.820 64.068 62.300 -0.086 0.000 1.024 321 V CB -0.484 31.323 31.823 -0.026 0.000 0.651 321 V HN 0.451 nan 8.190 nan 0.000 0.449 322 E N -0.289 119.887 120.200 -0.040 0.000 2.051 322 E HA -0.202 4.308 4.350 0.266 0.000 0.192 322 E C 2.296 178.873 176.600 -0.039 0.000 0.991 322 E CA 1.485 57.907 56.400 0.037 0.000 0.799 322 E CB -0.348 29.457 29.700 0.175 0.000 0.748 322 E HN 0.406 nan 8.360 nan 0.000 0.449 323 V N 1.551 121.352 119.914 -0.187 0.000 2.490 323 V HA -0.270 4.010 4.120 0.266 0.000 0.250 323 V C 2.311 178.267 176.094 -0.230 0.000 1.061 323 V CA 1.943 64.115 62.300 -0.214 0.000 1.064 323 V CB -0.228 31.339 31.823 -0.426 0.000 0.670 323 V HN 0.158 nan 8.190 nan 0.000 0.461 324 K N -0.411 119.854 120.400 -0.225 0.000 2.097 324 K HA -0.080 4.399 4.320 0.266 0.000 0.205 324 K C 2.064 178.564 176.600 -0.167 0.000 1.050 324 K CA 1.513 57.688 56.287 -0.187 0.000 0.938 324 K CB -0.636 31.770 32.500 -0.156 0.000 0.718 324 K HN 0.551 nan 8.250 nan 0.000 0.442 325 G N 1.154 109.869 108.800 -0.141 0.000 2.421 325 G HA2 -0.257 3.863 3.960 0.266 0.000 0.216 325 G HA3 -0.257 3.863 3.960 0.266 0.000 0.216 325 G C 1.465 176.258 174.900 -0.179 0.000 1.171 325 G CA 0.929 45.954 45.100 -0.126 0.000 0.775 325 G HN 0.198 nan 8.290 nan 0.000 0.543 326 M N 0.823 120.258 119.600 -0.275 0.000 2.065 326 M HA -0.078 4.562 4.480 0.266 0.000 0.259 326 M C 3.127 179.149 176.300 -0.462 0.000 1.069 326 M CA 1.638 56.636 55.300 -0.503 0.000 1.110 326 M CB -0.497 31.652 32.600 -0.751 0.000 1.328 326 M HN 0.320 nan 8.290 nan 0.000 0.405 327 A N 0.473 123.013 122.820 -0.466 0.000 1.883 327 A HA -0.216 4.264 4.320 0.266 0.000 0.217 327 A C 1.730 179.176 177.584 -0.229 0.000 1.186 327 A CA 2.244 54.042 52.037 -0.398 0.000 0.624 327 A CB -0.893 17.932 19.000 -0.291 0.000 0.822 327 A HN 0.423 nan 8.150 nan 0.000 0.444 328 D N -0.937 119.359 120.400 -0.173 0.000 2.123 328 D HA -0.158 4.642 4.640 0.266 0.000 0.196 328 D C 2.078 178.326 176.300 -0.088 0.000 0.992 328 D CA 1.325 55.257 54.000 -0.113 0.000 0.833 328 D CB -0.341 40.401 40.800 -0.096 0.000 0.954 328 D HN 0.503 nan 8.370 nan 0.000 0.455 329 R N 0.247 120.699 120.500 -0.079 0.000 2.083 329 R HA -0.123 4.376 4.340 0.266 0.000 0.237 329 R C 2.158 178.437 176.300 -0.035 0.000 1.137 329 R CA 0.956 57.036 56.100 -0.033 0.000 0.951 329 R CB -0.133 30.185 30.300 0.029 0.000 0.851 329 R HN 0.103 nan 8.270 nan 0.000 0.434 330 I N 0.996 121.539 120.570 -0.045 0.000 2.226 330 I HA -0.270 4.060 4.170 0.266 0.000 0.245 330 I C 2.359 178.440 176.117 -0.060 0.000 1.100 330 I CA 1.364 62.633 61.300 -0.052 0.000 1.374 330 I CB -0.877 37.069 38.000 -0.089 0.000 1.057 330 I HN 0.288 nan 8.210 nan 0.000 0.413 331 I N 0.402 120.929 120.570 -0.072 0.000 2.202 331 I HA -0.304 4.026 4.170 0.266 0.000 0.242 331 I C 2.809 178.898 176.117 -0.048 0.000 1.091 331 I CA 1.622 62.888 61.300 -0.057 0.000 1.368 331 I CB -0.340 37.622 38.000 -0.063 0.000 1.058 331 I HN 0.239 nan 8.210 nan 0.000 0.410 332 S N 0.920 116.590 115.700 -0.050 0.000 2.383 332 S HA -0.209 4.421 4.470 0.266 0.000 0.229 332 S C 2.134 176.708 174.600 -0.043 0.000 1.030 332 S CA 1.242 59.416 58.200 -0.043 0.000 1.002 332 S CB -0.085 63.090 63.200 -0.042 0.000 0.829 332 S HN 0.248 nan 8.310 nan 0.000 0.467 333 M N 0.801 120.374 119.600 -0.045 0.000 2.175 333 M HA 0.079 4.719 4.480 0.266 0.000 0.264 333 M C 2.347 178.615 176.300 -0.053 0.000 1.063 333 M CA 1.195 56.466 55.300 -0.048 0.000 1.119 333 M CB -1.181 31.389 32.600 -0.050 0.000 1.377 333 M HN 0.396 nan 8.290 nan 0.000 0.415 334 R N -0.598 119.872 120.500 -0.049 0.000 2.075 334 R HA -0.067 4.433 4.340 0.266 0.000 0.232 334 R C 2.297 178.567 176.300 -0.049 0.000 1.126 334 R CA 1.667 57.738 56.100 -0.048 0.000 0.963 334 R CB -0.424 29.856 30.300 -0.034 0.000 0.858 334 R HN 0.329 nan 8.270 nan 0.000 0.435 335 T N 1.094 115.623 114.554 -0.041 0.000 2.614 335 T HA -0.187 4.323 4.350 0.266 0.000 0.263 335 T C 1.791 176.467 174.700 -0.041 0.000 1.055 335 T CA 1.346 63.426 62.100 -0.035 0.000 1.162 335 T CB -0.179 68.671 68.868 -0.031 0.000 0.863 335 T HN 0.334 nan 8.240 nan 0.000 0.414 336 Q N 0.217 119.991 119.800 -0.045 0.000 2.135 336 Q HA -0.090 4.410 4.340 0.266 0.000 0.204 336 Q C 2.356 178.316 176.000 -0.066 0.000 0.981 336 Q CA 1.048 56.822 55.803 -0.047 0.000 0.856 336 Q CB -0.364 28.349 28.738 -0.041 0.000 0.902 336 Q HN 0.312 nan 8.270 nan 0.000 0.425 337 L N 0.126 121.298 121.223 -0.084 0.000 2.027 337 L HA -0.133 4.367 4.340 0.266 0.000 0.206 337 L C 2.098 178.872 176.870 -0.159 0.000 1.074 337 L CA 1.429 56.190 54.840 -0.132 0.000 0.745 337 L CB -0.512 41.459 42.059 -0.146 0.000 0.898 337 L HN -0.036 nan 8.230 nan 0.000 0.433 338 V N -0.680 119.168 119.914 -0.109 0.000 2.295 338 V HA -0.286 3.994 4.120 0.266 0.000 0.246 338 V C 2.828 178.895 176.094 -0.046 0.000 1.049 338 V CA 1.863 64.122 62.300 -0.068 0.000 1.024 338 V CB -0.907 30.913 31.823 -0.006 0.000 0.648 338 V HN 0.720 nan 8.190 nan 0.000 0.447 339 S N 0.566 116.241 115.700 -0.040 0.000 2.359 339 S HA -0.288 4.341 4.470 0.266 0.000 0.224 339 S C 1.859 176.433 174.600 -0.044 0.000 1.035 339 S CA 2.225 60.407 58.200 -0.030 0.000 1.018 339 S CB -0.681 62.503 63.200 -0.027 0.000 0.876 339 S HN 0.700 nan 8.310 nan 0.000 0.448 340 N N 0.915 119.576 118.700 -0.065 0.000 2.244 340 N HA 0.000 4.900 4.740 0.266 0.000 0.183 340 N C 1.828 177.279 175.510 -0.098 0.000 1.016 340 N CA 1.242 54.251 53.050 -0.070 0.000 0.866 340 N CB -0.302 38.145 38.487 -0.066 0.000 0.980 340 N HN 0.428 nan 8.380 nan 0.000 0.430 341 L N 1.208 122.346 121.223 -0.143 0.000 2.141 341 L HA -0.110 4.390 4.340 0.266 0.000 0.209 341 L C 2.291 179.105 176.870 -0.092 0.000 1.094 341 L CA 1.034 55.763 54.840 -0.186 0.000 0.763 341 L CB -0.080 41.756 42.059 -0.371 0.000 0.908 341 L HN 0.086 nan 8.230 nan 0.000 0.437 342 K N 0.082 120.460 120.400 -0.036 0.000 2.007 342 K HA -0.158 4.322 4.320 0.266 0.000 0.206 342 K C 2.087 178.660 176.600 -0.046 0.000 1.047 342 K CA 1.165 57.447 56.287 -0.009 0.000 0.937 342 K CB -0.002 32.506 32.500 0.013 0.000 0.718 342 K HN 0.077 nan 8.250 nan 0.000 0.438 343 K N 0.820 121.193 120.400 -0.046 0.000 2.211 343 K HA -0.135 4.345 4.320 0.266 0.000 0.204 343 K C 1.679 178.246 176.600 -0.055 0.000 1.047 343 K CA 1.076 57.340 56.287 -0.039 0.000 0.935 343 K CB 0.150 32.632 32.500 -0.029 0.000 0.728 343 K HN 0.092 nan 8.250 nan 0.000 0.452 344 E N -0.704 119.432 120.200 -0.107 0.000 2.435 344 E HA -0.000 4.510 4.350 0.266 0.000 0.195 344 E C 0.715 177.115 176.600 -0.332 0.000 1.029 344 E CA 0.656 56.953 56.400 -0.171 0.000 0.865 344 E CB 0.602 30.161 29.700 -0.235 0.000 0.833 344 E HN 0.438 nan 8.360 nan 0.000 0.510 345 G N 2.137 110.797 108.800 -0.233 0.000 2.204 345 G HA2 -0.254 3.865 3.960 0.266 0.000 0.244 345 G HA3 -0.254 3.865 3.960 0.266 0.000 0.244 345 G C 0.194 174.970 174.900 -0.207 0.000 1.062 345 G CA 0.594 45.597 45.100 -0.162 0.000 0.798 345 G HN 0.211 nan 8.290 nan 0.000 0.496 346 S N 0.049 115.623 115.700 -0.209 0.000 2.481 346 S HA 0.517 5.147 4.470 0.266 0.000 0.276 346 S C 1.784 176.457 174.600 0.121 0.000 1.247 346 S CA 0.639 58.876 58.200 0.061 0.000 1.053 346 S CB 0.615 64.016 63.200 0.336 0.000 0.925 346 S HN 1.349 nan 8.310 nan 0.000 0.491 347 S N 3.906 119.639 115.700 0.054 0.000 2.522 347 S HA 0.042 4.671 4.470 0.266 0.000 0.227 347 S C 0.444 174.928 174.600 -0.193 0.000 0.986 347 S CA 0.157 58.302 58.200 -0.092 0.000 0.929 347 S CB -0.482 62.627 63.200 -0.151 0.000 0.769 347 S HN 0.856 nan 8.310 nan 0.000 0.529 348 H N 2.216 121.279 119.070 -0.012 0.000 2.757 348 H HA 0.392 5.108 4.556 0.266 0.000 0.370 348 H C 0.315 175.400 175.328 -0.405 0.000 1.172 348 H CA 0.096 55.967 56.048 -0.294 0.000 1.426 348 H CB 0.216 29.608 29.762 -0.617 0.000 1.438 348 H HN 0.159 nan 8.280 nan 0.000 0.612 349 N N 1.689 120.180 118.700 -0.348 0.000 2.414 349 N HA 0.027 4.927 4.740 0.266 0.000 0.256 349 N C -1.151 174.193 175.510 -0.276 0.000 1.029 349 N CA -0.456 52.471 53.050 -0.204 0.000 0.948 349 N CB 0.253 38.671 38.487 -0.115 0.000 1.102 349 N HN 0.578 nan 8.380 nan 0.000 0.496 350 W N 2.719 124.103 121.300 0.139 0.000 2.693 350 W HA 0.208 5.025 4.660 0.262 0.000 0.415 350 W C 1.683 178.135 176.519 -0.112 0.000 0.932 350 W CA -0.509 56.845 57.345 0.015 0.000 2.200 350 W CB 0.306 29.738 29.460 -0.047 0.000 1.188 350 W HN 0.620 nan 8.180 nan 0.000 0.665 351 Q N 0.611 120.530 119.800 0.199 0.000 2.084 351 Q HA -0.290 4.209 4.340 0.266 0.000 0.202 351 Q C 1.976 178.038 176.000 0.103 0.000 0.978 351 Q CA 2.099 57.980 55.803 0.129 0.000 0.844 351 Q CB -1.023 27.780 28.738 0.109 0.000 0.898 351 Q HN 0.475 nan 8.270 nan 0.000 0.426 352 H N 1.377 120.511 119.070 0.107 0.000 2.394 352 H HA -0.151 4.564 4.556 0.264 0.000 0.297 352 H C 2.036 177.449 175.328 0.141 0.000 1.113 352 H CA 1.605 57.723 56.048 0.117 0.000 1.277 352 H CB -0.898 28.945 29.762 0.135 0.000 1.370 352 H HN 0.366 nan 8.280 nan 0.000 0.506 353 I N 1.758 122.159 120.570 -0.282 0.000 2.264 353 I HA -0.210 4.119 4.170 0.266 0.000 0.248 353 I C 2.300 178.401 176.117 -0.027 0.000 1.111 353 I CA 2.038 63.260 61.300 -0.131 0.000 1.382 353 I CB -0.486 37.416 38.000 -0.163 0.000 1.060 353 I HN 0.468 nan 8.210 nan 0.000 0.418 354 T N -3.903 110.644 114.554 -0.012 0.000 3.037 354 T HA 0.044 4.554 4.350 0.266 0.000 0.251 354 T C 1.327 176.041 174.700 0.023 0.000 1.079 354 T CA 0.166 62.268 62.100 0.005 0.000 1.067 354 T CB -0.005 68.864 68.868 0.002 0.000 0.948 354 T HN 0.143 nan 8.240 nan 0.000 0.496 355 D N 1.510 121.937 120.400 0.046 0.000 2.213 355 D HA 0.068 4.868 4.640 0.266 0.000 0.205 355 D C 0.978 177.319 176.300 0.068 0.000 0.961 355 D CA 0.511 54.544 54.000 0.054 0.000 0.853 355 D CB -0.098 40.744 40.800 0.069 0.000 0.967 355 D HN 0.537 nan 8.370 nan 0.000 0.496 356 Q N 0.242 120.097 119.800 0.092 0.000 2.421 356 Q HA 0.328 4.828 4.340 0.266 0.000 0.255 356 Q C -0.080 175.969 176.000 0.081 0.000 1.013 356 Q CA 0.425 56.295 55.803 0.112 0.000 0.895 356 Q CB 1.493 30.323 28.738 0.153 0.000 1.271 356 Q HN 0.126 nan 8.270 nan 0.000 0.460 357 I N 1.050 121.677 120.570 0.095 0.000 2.498 357 I HA 0.578 4.908 4.170 0.266 0.000 0.290 357 I C 0.417 176.570 176.117 0.061 0.000 1.032 357 I CA -0.327 61.018 61.300 0.075 0.000 1.073 357 I CB 1.811 39.873 38.000 0.104 0.000 1.251 357 I HN 0.870 nan 8.210 nan 0.000 0.426 358 G N 4.772 113.584 108.800 0.020 0.000 2.548 358 G HA2 -0.210 3.910 3.960 0.266 0.000 0.208 358 G HA3 -0.210 3.910 3.960 0.266 0.000 0.208 358 G C 0.198 175.071 174.900 -0.045 0.000 1.308 358 G CA -0.107 44.986 45.100 -0.013 0.000 0.924 358 G HN 0.528 nan 8.290 nan 0.000 0.540 359 M N -0.628 118.896 119.600 -0.127 0.000 2.319 359 M HA 0.234 4.874 4.480 0.266 0.000 0.265 359 M C 0.285 176.225 176.300 -0.600 0.000 1.068 359 M CA 1.151 56.245 55.300 -0.342 0.000 1.118 359 M CB -0.081 32.217 32.600 -0.504 0.000 1.395 359 M HN 0.282 nan 8.290 nan 0.000 0.435 360 F N -1.060 118.922 119.950 0.052 0.000 2.421 360 F HA 0.320 5.001 4.527 0.257 0.000 0.337 360 F C 0.013 175.886 175.800 0.123 0.000 1.105 360 F CA -1.284 56.772 58.000 0.095 0.000 1.049 360 F CB 1.093 40.148 39.000 0.093 0.000 1.139 360 F HN -0.113 nan 8.300 nan 0.000 0.479 361 C N 5.096 124.604 119.300 0.346 0.000 2.446 361 C HA 0.618 5.237 4.460 0.266 0.000 0.329 361 C C -1.122 174.116 174.990 0.413 0.000 1.166 361 C CA -0.966 58.232 59.018 0.300 0.000 1.341 361 C CB -0.577 27.266 27.740 0.173 0.000 1.970 361 C HN 0.637 nan 8.230 nan 0.000 0.452 362 F N 5.291 125.337 119.950 0.160 0.000 2.390 362 F HA 0.313 5.005 4.527 0.274 0.000 0.361 362 F C 1.879 177.837 175.800 0.263 0.000 1.124 362 F CA 0.081 58.153 58.000 0.120 0.000 1.149 362 F CB 1.662 40.622 39.000 -0.067 0.000 1.160 362 F HN 0.822 nan 8.300 nan 0.000 0.501 363 T N -0.162 114.546 114.554 0.256 0.000 2.896 363 T HA 0.177 4.687 4.350 0.266 0.000 0.263 363 T C 1.731 176.683 174.700 0.420 0.000 1.050 363 T CA 0.899 63.203 62.100 0.340 0.000 1.140 363 T CB -0.318 68.657 68.868 0.178 0.000 0.877 363 T HN 0.974 nan 8.240 nan 0.000 0.457 364 G N 0.661 109.581 108.800 0.200 0.000 2.194 364 G HA2 -0.153 3.967 3.960 0.266 0.000 0.236 364 G HA3 -0.153 3.967 3.960 0.266 0.000 0.236 364 G C -0.141 174.798 174.900 0.064 0.000 0.987 364 G CA -0.086 45.085 45.100 0.118 0.000 0.635 364 G HN 0.563 nan 8.290 nan 0.000 0.520 365 L N 1.202 122.474 121.223 0.081 0.000 2.514 365 L HA 0.453 4.953 4.340 0.266 0.000 0.280 365 L C 0.963 177.824 176.870 -0.015 0.000 1.223 365 L CA 0.529 55.392 54.840 0.039 0.000 0.864 365 L CB 0.481 42.551 42.059 0.020 0.000 1.118 365 L HN 0.287 nan 8.230 nan 0.000 0.494 366 K N 4.880 125.271 120.400 -0.014 0.000 2.090 366 K HA 0.284 4.764 4.320 0.266 0.000 0.250 366 K C -1.525 175.061 176.600 -0.023 0.000 1.004 366 K CA -1.227 55.047 56.287 -0.020 0.000 0.919 366 K CB 0.267 32.759 32.500 -0.013 0.000 1.045 366 K HN 0.300 nan 8.250 nan 0.000 0.471 367 P HA -0.225 nan 4.420 nan 0.000 0.217 367 P C 0.149 177.442 177.300 -0.011 0.000 1.151 367 P CA 1.466 64.556 63.100 -0.018 0.000 0.849 367 P CB 0.280 31.974 31.700 -0.010 0.000 0.787 368 E N -0.840 119.356 120.200 -0.008 0.000 2.107 368 E HA -0.149 4.361 4.350 0.266 0.000 0.191 368 E C 2.127 178.724 176.600 -0.004 0.000 0.982 368 E CA 1.045 57.442 56.400 -0.004 0.000 0.809 368 E CB -0.719 28.980 29.700 -0.002 0.000 0.756 368 E HN 0.417 nan 8.360 nan 0.000 0.459 369 Q N -0.005 119.789 119.800 -0.010 0.000 2.123 369 Q HA -0.066 4.434 4.340 0.266 0.000 0.199 369 Q C 2.211 178.199 176.000 -0.021 0.000 0.966 369 Q CA 1.163 56.957 55.803 -0.014 0.000 0.845 369 Q CB 0.005 28.733 28.738 -0.017 0.000 0.907 369 Q HN 0.154 nan 8.270 nan 0.000 0.439 370 V N 1.411 121.311 119.914 -0.024 0.000 2.295 370 V HA -0.268 4.012 4.120 0.266 0.000 0.246 370 V C 1.963 178.044 176.094 -0.022 0.000 1.049 370 V CA 1.971 64.253 62.300 -0.030 0.000 1.024 370 V CB -0.512 31.293 31.823 -0.031 0.000 0.648 370 V HN 0.344 nan 8.190 nan 0.000 0.447 371 E N -0.174 120.020 120.200 -0.010 0.000 2.070 371 E HA -0.305 4.204 4.350 0.266 0.000 0.197 371 E C 2.406 179.004 176.600 -0.003 0.000 1.004 371 E CA 1.811 58.208 56.400 -0.005 0.000 0.805 371 E CB -0.229 29.473 29.700 0.003 0.000 0.744 371 E HN 0.440 nan 8.360 nan 0.000 0.451 372 R N 0.742 121.249 120.500 0.013 0.000 2.083 372 R HA -0.141 4.359 4.340 0.266 0.000 0.237 372 R C 2.316 178.681 176.300 0.109 0.000 1.137 372 R CA 1.140 57.268 56.100 0.047 0.000 0.951 372 R CB -0.271 30.063 30.300 0.056 0.000 0.851 372 R HN 0.158 nan 8.270 nan 0.000 0.434 373 L N -0.223 121.049 121.223 0.083 0.000 2.079 373 L HA -0.188 4.312 4.340 0.266 0.000 0.210 373 L C 2.191 179.076 176.870 0.026 0.000 1.081 373 L CA 1.737 56.638 54.840 0.101 0.000 0.752 373 L CB -0.393 41.632 42.059 -0.056 0.000 0.896 373 L HN 0.381 nan 8.230 nan 0.000 0.433 374 T N -1.182 113.318 114.554 -0.090 0.000 2.735 374 T HA -0.109 4.401 4.350 0.266 0.000 0.256 374 T C 1.899 176.489 174.700 -0.182 0.000 1.042 374 T CA 0.805 62.740 62.100 -0.276 0.000 1.147 374 T CB 0.040 68.774 68.868 -0.223 0.000 0.865 374 T HN 0.045 nan 8.240 nan 0.000 0.421 375 K N 1.625 121.981 120.400 -0.073 0.000 2.009 375 K HA -0.046 4.434 4.320 0.266 0.000 0.210 375 K C 2.276 178.831 176.600 -0.075 0.000 1.049 375 K CA 1.559 57.819 56.287 -0.045 0.000 0.929 375 K CB -0.375 32.109 32.500 -0.025 0.000 0.714 375 K HN 0.514 nan 8.250 nan 0.000 0.440 376 E N -1.498 118.638 120.200 -0.108 0.000 2.216 376 E HA 0.053 4.563 4.350 0.266 0.000 0.192 376 E C 1.386 177.707 176.600 -0.464 0.000 0.973 376 E CA 0.515 56.730 56.400 -0.308 0.000 0.851 376 E CB 0.038 29.459 29.700 -0.465 0.000 0.804 376 E HN 0.207 nan 8.360 nan 0.000 0.477 377 F N 0.285 120.223 119.950 -0.020 0.000 2.721 377 F HA 0.226 4.913 4.527 0.268 0.000 0.301 377 F C 0.579 176.448 175.800 0.115 0.000 1.096 377 F CA -0.123 57.910 58.000 0.055 0.000 1.308 377 F CB 0.652 39.601 39.000 -0.085 0.000 1.086 377 F HN -0.289 nan 8.300 nan 0.000 0.587 378 S N 1.105 116.860 115.700 0.091 0.000 3.698 378 S HA -0.207 4.423 4.470 0.266 0.000 0.338 378 S C -0.057 174.575 174.600 0.054 0.000 1.089 378 S CA 0.175 58.398 58.200 0.037 0.000 0.991 378 S CB -2.020 61.316 63.200 0.226 0.000 0.909 378 S HN 0.302 nan 8.310 nan 0.000 0.485 379 I N 1.638 122.137 120.570 -0.118 0.000 2.355 379 I HA 0.398 4.728 4.170 0.266 0.000 0.288 379 I C -0.393 175.583 176.117 -0.235 0.000 0.999 379 I CA -0.497 60.789 61.300 -0.023 0.000 1.163 379 I CB 0.943 38.937 38.000 -0.011 0.000 1.316 379 I HN 0.150 nan 8.210 nan 0.000 0.454 380 Y N 7.677 128.055 120.300 0.130 0.000 2.328 380 Y HA 0.667 5.376 4.550 0.265 0.000 0.337 380 Y C 0.322 176.241 175.900 0.032 0.000 1.008 380 Y CA -0.644 57.513 58.100 0.096 0.000 1.129 380 Y CB 1.330 39.885 38.460 0.158 0.000 1.185 380 Y HN 0.478 nan 8.280 nan 0.000 0.476 381 M N -0.132 119.553 119.600 0.142 0.000 2.880 381 M HA 0.658 5.298 4.480 0.266 0.000 0.269 381 M C -0.977 175.366 176.300 0.071 0.000 1.248 381 M CA -1.110 54.241 55.300 0.085 0.000 0.821 381 M CB 1.936 34.558 32.600 0.036 0.000 1.650 381 M HN 0.400 nan 8.290 nan 0.000 0.479 382 T N -1.739 112.842 114.554 0.045 0.000 2.913 382 T HA 0.412 4.922 4.350 0.266 0.000 0.287 382 T C 0.480 175.170 174.700 -0.016 0.000 1.008 382 T CA -0.861 61.254 62.100 0.024 0.000 1.067 382 T CB 1.136 70.017 68.868 0.021 0.000 0.996 382 T HN 0.781 nan 8.240 nan 0.000 0.513 383 K N 0.645 121.036 120.400 -0.016 0.000 2.585 383 K HA -0.079 4.401 4.320 0.266 0.000 0.194 383 K C 1.182 177.737 176.600 -0.076 0.000 1.037 383 K CA 0.942 57.209 56.287 -0.034 0.000 0.964 383 K CB -0.135 32.358 32.500 -0.012 0.000 0.787 383 K HN 0.735 nan 8.250 nan 0.000 0.488 384 D N -0.294 120.033 120.400 -0.121 0.000 2.355 384 D HA -0.027 4.773 4.640 0.266 0.000 0.218 384 D C 1.133 177.172 176.300 -0.434 0.000 1.004 384 D CA 0.750 54.605 54.000 -0.242 0.000 0.880 384 D CB -0.033 40.646 40.800 -0.201 0.000 0.911 384 D HN 0.191 nan 8.370 nan 0.000 0.528 385 G N 0.760 109.396 108.800 -0.274 0.000 2.143 385 G HA2 -0.340 3.780 3.960 0.266 0.000 0.248 385 G HA3 -0.340 3.780 3.960 0.266 0.000 0.248 385 G C 0.179 174.913 174.900 -0.277 0.000 0.991 385 G CA 0.114 45.071 45.100 -0.239 0.000 0.689 385 G HN 0.629 nan 8.290 nan 0.000 0.522 386 R N 0.584 120.909 120.500 -0.291 0.000 2.308 386 R HA 0.611 5.111 4.340 0.266 0.000 0.305 386 R C 0.555 176.909 176.300 0.090 0.000 1.053 386 R CA -0.429 55.641 56.100 -0.050 0.000 0.957 386 R CB 0.264 30.628 30.300 0.108 0.000 1.022 386 R HN 0.722 nan 8.270 nan 0.000 0.461 387 I N 0.608 121.276 120.570 0.163 0.000 2.509 387 I HA 0.354 4.684 4.170 0.266 0.000 0.293 387 I C -0.657 175.580 176.117 0.200 0.000 1.020 387 I CA -0.662 60.719 61.300 0.136 0.000 1.088 387 I CB 2.286 40.318 38.000 0.053 0.000 1.267 387 I HN 0.471 nan 8.210 nan 0.000 0.430 388 S N 4.301 120.095 115.700 0.156 0.000 2.439 388 S HA 0.291 4.921 4.470 0.266 0.000 0.282 388 S C 0.883 175.454 174.600 -0.048 0.000 1.170 388 S CA -0.652 57.570 58.200 0.037 0.000 1.054 388 S CB 1.159 64.399 63.200 0.067 0.000 0.956 388 S HN 0.578 nan 8.310 nan 0.000 0.490 389 V N 5.771 125.625 119.914 -0.100 0.000 2.913 389 V HA -0.099 4.181 4.120 0.266 0.000 0.260 389 V C 2.605 178.649 176.094 -0.083 0.000 1.098 389 V CA 1.811 64.068 62.300 -0.071 0.000 1.121 389 V CB -1.375 30.414 31.823 -0.058 0.000 0.714 389 V HN 0.951 nan 8.190 nan 0.000 0.487 390 A N 0.926 123.685 122.820 -0.102 0.000 1.972 390 A HA -0.091 4.389 4.320 0.266 0.000 0.219 390 A C 2.306 179.796 177.584 -0.156 0.000 1.169 390 A CA 1.739 53.694 52.037 -0.137 0.000 0.635 390 A CB -0.843 18.097 19.000 -0.100 0.000 0.810 390 A HN 0.549 nan 8.150 nan 0.000 0.446 391 G N -1.060 107.675 108.800 -0.107 0.000 2.848 391 G HA2 0.299 4.418 3.960 0.266 0.000 0.208 391 G HA3 0.299 4.418 3.960 0.266 0.000 0.208 391 G C 0.340 175.202 174.900 -0.063 0.000 1.152 391 G CA 0.618 45.662 45.100 -0.094 0.000 0.789 391 G HN 0.283 nan 8.290 nan 0.000 0.531 392 V N 0.736 120.611 119.914 -0.066 0.000 2.439 392 V HA 0.729 5.009 4.120 0.266 0.000 0.282 392 V C 0.288 176.348 176.094 -0.057 0.000 1.039 392 V CA -0.568 61.704 62.300 -0.045 0.000 0.913 392 V CB 0.958 32.753 31.823 -0.047 0.000 0.983 392 V HN 0.358 nan 8.190 nan 0.000 0.460 393 A N 3.002 125.801 122.820 -0.034 0.000 2.430 393 A HA 0.698 5.178 4.320 0.266 0.000 0.300 393 A C 1.098 178.670 177.584 -0.020 0.000 1.124 393 A CA 0.131 52.146 52.037 -0.037 0.000 0.766 393 A CB 1.531 20.511 19.000 -0.033 0.000 1.328 393 A HN 1.040 nan 8.150 nan 0.000 0.424 394 S N 0.440 116.126 115.700 -0.024 0.000 2.374 394 S HA -0.236 4.394 4.470 0.266 0.000 0.227 394 S C 1.918 176.514 174.600 -0.005 0.000 1.037 394 S CA 2.400 60.590 58.200 -0.017 0.000 1.024 394 S CB -0.947 62.241 63.200 -0.019 0.000 0.861 394 S HN 1.889 nan 8.310 nan 0.000 0.456 395 S N 3.029 118.727 115.700 -0.002 0.000 2.474 395 S HA -0.084 4.546 4.470 0.266 0.000 0.235 395 S C 1.373 175.988 174.600 0.024 0.000 0.997 395 S CA 1.046 59.249 58.200 0.005 0.000 0.949 395 S CB -0.690 62.510 63.200 -0.001 0.000 0.766 395 S HN 0.864 nan 8.310 nan 0.000 0.517 396 N N -0.064 118.661 118.700 0.042 0.000 2.145 396 N HA 0.132 5.032 4.740 0.266 0.000 0.219 396 N C 1.126 176.699 175.510 0.105 0.000 1.266 396 N CA 0.384 53.494 53.050 0.101 0.000 0.902 396 N CB -0.251 38.307 38.487 0.118 0.000 1.078 396 N HN 0.190 nan 8.380 nan 0.000 0.513 397 V N 0.744 120.681 119.914 0.039 0.000 2.392 397 V HA -0.074 4.206 4.120 0.266 0.000 0.249 397 V C 2.034 178.129 176.094 0.002 0.000 1.059 397 V CA 2.466 64.766 62.300 -0.000 0.000 1.051 397 V CB -1.013 30.795 31.823 -0.025 0.000 0.658 397 V HN 0.463 nan 8.190 nan 0.000 0.455 398 G N -1.615 107.207 108.800 0.036 0.000 2.421 398 G HA2 -0.350 3.770 3.960 0.266 0.000 0.216 398 G HA3 -0.350 3.770 3.960 0.266 0.000 0.216 398 G C 1.522 176.479 174.900 0.096 0.000 1.171 398 G CA 1.163 46.290 45.100 0.044 0.000 0.775 398 G HN 0.612 nan 8.290 nan 0.000 0.543 399 Y N 1.001 121.306 120.300 0.009 0.000 2.128 399 Y HA -0.099 4.611 4.550 0.266 0.000 0.284 399 Y C 2.466 178.379 175.900 0.022 0.000 1.154 399 Y CA 1.551 59.681 58.100 0.049 0.000 1.149 399 Y CB -0.529 37.963 38.460 0.053 0.000 0.976 399 Y HN 0.139 nan 8.280 nan 0.000 0.505 400 L N 0.680 121.831 121.223 -0.119 0.000 2.046 400 L HA -0.063 4.437 4.340 0.266 0.000 0.208 400 L C 2.423 179.108 176.870 -0.309 0.000 1.077 400 L CA 2.150 56.826 54.840 -0.274 0.000 0.747 400 L CB -1.395 40.584 42.059 -0.134 0.000 0.896 400 L HN 0.250 nan 8.230 nan 0.000 0.432 401 A N -1.193 121.505 122.820 -0.204 0.000 1.883 401 A HA -0.314 4.165 4.320 0.266 0.000 0.217 401 A C 2.285 179.754 177.584 -0.190 0.000 1.186 401 A CA 1.861 53.767 52.037 -0.218 0.000 0.624 401 A CB -1.103 17.815 19.000 -0.136 0.000 0.822 401 A HN 0.729 nan 8.150 nan 0.000 0.444 402 H N 0.208 119.148 119.070 -0.216 0.000 2.267 402 H HA -0.052 4.663 4.556 0.266 0.000 0.297 402 H C 2.229 177.339 175.328 -0.364 0.000 1.080 402 H CA 2.409 58.351 56.048 -0.176 0.000 1.278 402 H CB -0.559 29.138 29.762 -0.110 0.000 1.365 402 H HN 0.366 nan 8.280 nan 0.000 0.489 403 A N 0.683 123.002 122.820 -0.835 0.000 1.883 403 A HA -0.148 4.332 4.320 0.266 0.000 0.217 403 A C 2.734 179.754 177.584 -0.940 0.000 1.186 403 A CA 1.901 53.081 52.037 -1.428 0.000 0.624 403 A CB -0.999 17.108 19.000 -1.488 0.000 0.822 403 A HN 0.547 nan 8.150 nan 0.000 0.444 404 I N -1.388 118.825 120.570 -0.595 0.000 2.226 404 I HA -0.280 4.050 4.170 0.266 0.000 0.245 404 I C 2.537 178.497 176.117 -0.262 0.000 1.100 404 I CA 1.802 62.854 61.300 -0.414 0.000 1.374 404 I CB -0.497 37.221 38.000 -0.470 0.000 1.057 404 I HN 0.569 nan 8.210 nan 0.000 0.413 405 H N 1.299 120.163 119.070 -0.343 0.000 2.290 405 H HA -0.089 4.627 4.556 0.266 0.000 0.298 405 H C 1.344 176.577 175.328 -0.158 0.000 1.087 405 H CA 1.177 57.125 56.048 -0.168 0.000 1.291 405 H CB -0.090 29.594 29.762 -0.130 0.000 1.369 405 H HN 0.186 nan 8.280 nan 0.000 0.492 409 T N -2.892 111.636 114.554 -0.044 0.000 2.975 409 T HA 0.345 4.855 4.350 0.266 0.000 0.257 409 T C 0.921 175.689 174.700 0.113 0.000 1.003 409 T CA 0.441 62.555 62.100 0.024 0.000 0.932 409 T CB 0.260 69.166 68.868 0.064 0.000 1.087 409 T HN 0.507 nan 8.240 nan 0.000 0.512 410 K N 0.000 120.417 120.400 0.028 0.000 2.780 410 K HA 0.000 4.480 4.320 0.266 0.000 0.191 410 K CA 0.000 56.303 56.287 0.026 0.000 0.838 410 K CB 0.000 32.400 32.500 -0.167 0.000 1.064 410 K HN 0.000 nan 8.250 nan 0.000 0.543