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 1oxo_1_B 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 0.000 174.104 174.600 -0.826 0.000 1.055 3 S CA 0.000 57.735 58.200 -0.775 0.000 1.107 3 S CB 0.000 63.000 63.200 -0.333 0.000 0.593 4 S N -0.377 115.026 115.700 -0.495 0.000 3.698 4 S HA -0.193 4.284 4.470 0.011 0.000 0.338 4 S C 0.332 174.748 174.600 -0.307 0.000 1.089 4 S CA 1.470 59.498 58.200 -0.287 0.000 0.991 4 S CB -2.494 60.584 63.200 -0.203 0.000 0.909 4 S HN 0.688 nan 8.310 nan 0.000 0.485 5 W N -0.310 120.731 121.300 -0.430 0.000 2.467 5 W HA 0.298 4.964 4.660 0.010 0.000 0.275 5 W C 1.748 177.911 176.519 -0.593 0.000 1.239 5 W CA 0.444 57.340 57.345 -0.749 0.000 1.266 5 W CB -0.273 28.299 29.460 -1.480 0.000 1.112 5 W HN 0.685 nan 8.180 nan 0.000 0.576 6 W N -0.135 121.362 121.300 0.329 0.000 3.127 6 W HA 0.131 4.795 4.660 0.007 0.000 0.344 6 W C 2.313 178.844 176.519 0.020 0.000 1.151 6 W CA 0.367 57.786 57.345 0.123 0.000 1.765 6 W CB -0.811 28.687 29.460 0.064 0.000 1.085 6 W HN -0.221 nan 8.180 nan 0.000 0.596 7 S N 1.062 116.920 115.700 0.264 0.000 2.392 7 S HA -0.357 4.120 4.470 0.011 0.000 0.232 7 S C 1.716 176.418 174.600 0.169 0.000 1.041 7 S CA 1.958 60.264 58.200 0.177 0.000 1.026 7 S CB -1.047 62.229 63.200 0.126 0.000 0.845 7 S HN 0.561 nan 8.310 nan 0.000 0.465 8 H N 0.420 119.561 119.070 0.119 0.000 2.555 8 H HA 0.325 4.887 4.556 0.011 0.000 0.269 8 H C 0.274 175.673 175.328 0.118 0.000 0.988 8 H CA 0.132 56.241 56.048 0.102 0.000 1.178 8 H CB -1.039 28.779 29.762 0.093 0.000 1.373 8 H HN 0.317 nan 8.280 nan 0.000 0.588 9 V N 3.426 123.145 119.914 -0.324 0.000 2.427 9 V HA 0.037 4.164 4.120 0.011 0.000 0.268 9 V C 0.398 176.456 176.094 -0.060 0.000 1.046 9 V CA -0.185 61.989 62.300 -0.210 0.000 0.970 9 V CB 1.133 32.847 31.823 -0.182 0.000 1.001 9 V HN 0.263 nan 8.190 nan 0.000 0.476 10 E N 3.274 123.456 120.200 -0.029 0.000 2.283 10 E HA 0.334 4.691 4.350 0.011 0.000 0.271 10 E C -0.066 176.525 176.600 -0.016 0.000 1.031 10 E CA -1.089 55.307 56.400 -0.007 0.000 0.868 10 E CB 1.423 31.129 29.700 0.011 0.000 1.094 10 E HN 0.594 nan 8.360 nan 0.000 0.401 11 M N 1.710 121.304 119.600 -0.009 0.000 2.303 11 M HA 0.150 4.637 4.480 0.011 0.000 0.350 11 M C 0.271 176.564 176.300 -0.013 0.000 1.518 11 M CA 0.235 55.527 55.300 -0.013 0.000 1.070 11 M CB 0.170 32.767 32.600 -0.006 0.000 1.910 11 M HN 0.415 nan 8.290 nan 0.000 0.458 12 G N 5.854 114.643 108.800 -0.020 0.000 2.503 12 G HA2 0.509 4.476 3.960 0.011 0.000 0.257 12 G HA3 0.509 4.476 3.960 0.011 0.000 0.257 12 G C -2.422 172.468 174.900 -0.015 0.000 1.214 12 G CA -1.171 43.917 45.100 -0.020 0.000 0.839 12 G HN 0.650 nan 8.290 nan 0.000 0.559 13 P HA 0.158 nan 4.420 nan 0.000 0.265 13 P C -2.001 175.292 177.300 -0.011 0.000 1.187 13 P CA -0.555 62.539 63.100 -0.011 0.000 0.766 13 P CB 0.024 31.716 31.700 -0.013 0.000 0.820 14 P HA 0.187 nan 4.420 nan 0.000 0.278 14 P C -0.770 176.528 177.300 -0.003 0.000 1.238 14 P CA -0.187 62.911 63.100 -0.003 0.000 0.794 14 P CB 0.615 32.317 31.700 0.003 0.000 0.955 15 D N 2.583 122.982 120.400 -0.002 0.000 2.308 15 D HA 0.149 4.795 4.640 0.011 0.000 0.251 15 D C -1.542 174.765 176.300 0.012 0.000 1.127 15 D CA -1.717 52.282 54.000 -0.000 0.000 0.876 15 D CB 0.852 41.652 40.800 -0.000 0.000 1.176 15 D HN 0.110 nan 8.370 nan 0.000 0.446 16 P HA -0.068 nan 4.420 nan 0.000 0.214 16 P C 1.450 178.773 177.300 0.038 0.000 1.162 16 P CA 0.395 63.510 63.100 0.025 0.000 0.871 16 P CB 0.141 31.852 31.700 0.019 0.000 0.783 17 I N -0.583 120.010 120.570 0.038 0.000 2.113 17 I HA -0.238 3.938 4.170 0.011 0.000 0.242 17 I C 2.429 178.578 176.117 0.053 0.000 1.064 17 I CA 1.551 62.883 61.300 0.053 0.000 1.320 17 I CB -1.733 36.304 38.000 0.062 0.000 1.028 17 I HN -0.024 nan 8.210 nan 0.000 0.406 18 L N 0.837 122.085 121.223 0.041 0.000 2.042 18 L HA -0.150 4.196 4.340 0.011 0.000 0.210 18 L C 2.562 179.453 176.870 0.035 0.000 1.076 18 L CA 1.820 56.681 54.840 0.035 0.000 0.749 18 L CB -0.699 41.375 42.059 0.024 0.000 0.893 18 L HN 0.301 nan 8.230 nan 0.000 0.432 19 G N -0.915 107.908 108.800 0.038 0.000 2.442 19 G HA2 -0.287 3.680 3.960 0.011 0.000 0.219 19 G HA3 -0.287 3.680 3.960 0.011 0.000 0.219 19 G C 1.604 176.539 174.900 0.057 0.000 1.141 19 G CA 1.104 46.229 45.100 0.042 0.000 0.763 19 G HN 0.431 nan 8.290 nan 0.000 0.554 20 V N 0.637 120.598 119.914 0.079 0.000 2.548 20 V HA -0.089 4.038 4.120 0.011 0.000 0.249 20 V C 2.841 178.971 176.094 0.060 0.000 1.055 20 V CA 2.795 65.166 62.300 0.118 0.000 1.065 20 V CB -0.896 31.023 31.823 0.159 0.000 0.681 20 V HN 0.486 nan 8.190 nan 0.000 0.462 21 T N -2.424 112.164 114.554 0.056 0.000 2.812 21 T HA -0.152 4.204 4.350 0.011 0.000 0.264 21 T C 1.918 176.665 174.700 0.078 0.000 1.042 21 T CA 1.625 63.774 62.100 0.082 0.000 1.140 21 T CB -0.562 68.346 68.868 0.066 0.000 0.870 21 T HN 0.636 nan 8.240 nan 0.000 0.445 22 E N 1.066 121.279 120.200 0.021 0.000 2.051 22 E HA -0.075 4.282 4.350 0.011 0.000 0.192 22 E C 2.579 179.132 176.600 -0.078 0.000 0.991 22 E CA 1.109 57.499 56.400 -0.017 0.000 0.799 22 E CB -0.383 29.314 29.700 -0.005 0.000 0.748 22 E HN 0.676 nan 8.360 nan 0.000 0.449 23 A N 0.822 123.587 122.820 -0.092 0.000 1.902 23 A HA -0.203 4.123 4.320 0.011 0.000 0.217 23 A C 1.970 179.263 177.584 -0.486 0.000 1.181 23 A CA 1.388 53.328 52.037 -0.162 0.000 0.623 23 A CB -0.842 18.151 19.000 -0.011 0.000 0.818 23 A HN 0.451 nan 8.150 nan 0.000 0.443 24 F N 0.754 120.171 119.950 -0.887 0.000 2.095 24 F HA -0.166 4.368 4.527 0.011 0.000 0.298 24 F C 2.042 177.590 175.800 -0.420 0.000 1.104 24 F CA 2.234 59.587 58.000 -1.080 0.000 1.232 24 F CB -0.431 38.161 39.000 -0.681 0.000 0.987 24 F HN 0.131 nan 8.300 nan 0.000 0.475 25 K N -0.018 120.065 120.400 -0.527 0.000 2.020 25 K HA -0.262 4.064 4.320 0.011 0.000 0.212 25 K C 2.109 178.489 176.600 -0.367 0.000 1.050 25 K CA 1.936 57.953 56.287 -0.450 0.000 0.929 25 K CB -0.328 32.068 32.500 -0.174 0.000 0.714 25 K HN 0.046 nan 8.250 nan 0.000 0.443 26 R N 1.364 121.710 120.500 -0.257 0.000 2.346 26 R HA -0.018 4.329 4.340 0.011 0.000 0.199 26 R C -0.457 175.756 176.300 -0.145 0.000 1.015 26 R CA 0.495 56.497 56.100 -0.163 0.000 1.058 26 R CB -0.426 29.812 30.300 -0.103 0.000 0.921 26 R HN 0.139 nan 8.270 nan 0.000 0.475 27 D N -1.906 118.363 120.400 -0.218 0.000 2.175 27 D HA 0.018 4.665 4.640 0.011 0.000 0.248 27 D C 0.001 176.237 176.300 -0.105 0.000 1.047 27 D CA 0.076 54.022 54.000 -0.089 0.000 0.883 27 D CB 2.042 42.883 40.800 0.069 0.000 1.180 27 D HN 0.034 nan 8.370 nan 0.000 0.438 28 T N 2.206 116.739 114.554 -0.035 0.000 3.044 28 T HA -0.012 4.345 4.350 0.011 0.000 0.250 28 T C 0.767 175.458 174.700 -0.015 0.000 1.081 28 T CA -0.254 61.824 62.100 -0.037 0.000 1.040 28 T CB -0.117 68.735 68.868 -0.027 0.000 0.962 28 T HN 0.311 nan 8.240 nan 0.000 0.506 29 N N 1.484 120.197 118.700 0.021 0.000 2.412 29 N HA 0.005 4.752 4.740 0.011 0.000 0.254 29 N C 1.028 176.549 175.510 0.018 0.000 1.232 29 N CA 0.326 53.396 53.050 0.034 0.000 0.880 29 N CB 1.284 39.822 38.487 0.085 0.000 1.076 29 N HN 0.160 nan 8.380 nan 0.000 0.458 30 S N 2.510 118.204 115.700 -0.009 0.000 2.496 30 S HA 0.104 4.580 4.470 0.011 0.000 0.224 30 S C 1.103 175.684 174.600 -0.032 0.000 0.996 30 S CA 0.691 58.879 58.200 -0.020 0.000 0.927 30 S CB 0.143 63.324 63.200 -0.033 0.000 0.774 30 S HN 0.530 nan 8.310 nan 0.000 0.524 31 K N 1.530 121.887 120.400 -0.072 0.000 2.374 31 K HA 0.082 4.408 4.320 0.011 0.000 0.196 31 K C 0.298 176.904 176.600 0.011 0.000 1.023 31 K CA -0.084 56.079 56.287 -0.206 0.000 1.103 31 K CB 0.276 32.417 32.500 -0.598 0.000 0.848 31 K HN 0.523 nan 8.250 nan 0.000 0.528 32 K N 1.965 122.467 120.400 0.169 0.000 2.469 32 K HA 0.025 4.352 4.320 0.011 0.000 0.274 32 K C 0.102 176.977 176.600 0.457 0.000 0.983 32 K CA 0.283 56.800 56.287 0.384 0.000 0.974 32 K CB 0.338 33.094 32.500 0.428 0.000 0.913 32 K HN -0.035 nan 8.250 nan 0.000 0.493 33 M N 0.806 120.696 119.600 0.483 0.000 2.446 33 M HA 0.335 4.822 4.480 0.011 0.000 0.294 33 M C -1.612 174.670 176.300 -0.029 0.000 1.158 33 M CA -0.853 54.578 55.300 0.217 0.000 0.899 33 M CB 2.233 34.925 32.600 0.153 0.000 1.687 33 M HN 0.559 nan 8.290 nan 0.000 0.455 34 N N 3.902 122.308 118.700 -0.491 0.000 2.609 34 N HA 0.411 5.157 4.740 0.011 0.000 0.234 34 N C -0.865 174.488 175.510 -0.261 0.000 1.001 34 N CA -0.465 52.169 53.050 -0.693 0.000 0.926 34 N CB 0.562 38.207 38.487 -1.403 0.000 1.130 34 N HN 0.932 nan 8.380 nan 0.000 0.510 35 L N 1.757 122.924 121.223 -0.093 0.000 2.791 35 L HA 0.367 4.714 4.340 0.011 0.000 0.239 35 L C 1.531 178.420 176.870 0.031 0.000 1.203 35 L CA -0.126 54.697 54.840 -0.027 0.000 1.002 35 L CB 0.399 42.454 42.059 -0.006 0.000 1.295 35 L HN 0.501 nan 8.230 nan 0.000 0.504 36 G N -0.512 108.291 108.800 0.006 0.000 3.044 36 G HA2 0.116 4.083 3.960 0.011 0.000 0.223 36 G HA3 0.116 4.083 3.960 0.011 0.000 0.223 36 G C 0.595 175.546 174.900 0.084 0.000 1.123 36 G CA -0.029 45.111 45.100 0.068 0.000 0.765 36 G HN 0.061 nan 8.290 nan 0.000 0.546 37 V N 1.562 121.490 119.914 0.024 0.000 2.617 37 V HA 0.277 4.403 4.120 0.011 0.000 0.304 37 V C 1.655 177.823 176.094 0.124 0.000 1.040 37 V CA 1.185 63.500 62.300 0.025 0.000 1.149 37 V CB 1.302 33.093 31.823 -0.053 0.000 0.914 37 V HN 0.214 nan 8.190 nan 0.000 0.487 38 G N 3.383 112.269 108.800 0.142 0.000 3.189 38 G HA2 0.517 4.484 3.960 0.011 0.000 0.225 38 G HA3 0.517 4.484 3.960 0.011 0.000 0.225 38 G C 0.295 175.307 174.900 0.187 0.000 1.159 38 G CA 0.678 45.931 45.100 0.254 0.000 0.763 38 G HN 0.984 nan 8.290 nan 0.000 0.549 39 A N -0.633 122.223 122.820 0.059 0.000 2.515 39 A HA 0.651 4.978 4.320 0.011 0.000 0.296 39 A C -1.289 176.355 177.584 0.101 0.000 1.094 39 A CA -0.900 51.148 52.037 0.018 0.000 0.718 39 A CB 1.201 19.904 19.000 -0.496 0.000 1.307 39 A HN 0.214 nan 8.150 nan 0.000 0.408 40 Y N 1.516 121.927 120.300 0.186 0.000 2.480 40 Y HA 0.504 5.061 4.550 0.011 0.000 0.338 40 Y C 0.230 176.216 175.900 0.144 0.000 1.220 40 Y CA 0.596 58.846 58.100 0.249 0.000 1.430 40 Y CB 0.532 39.280 38.460 0.480 0.000 1.311 40 Y HN 0.590 nan 8.280 nan 0.000 0.575 41 R N 4.169 124.184 120.500 -0.808 0.000 2.673 41 R HA 0.205 4.552 4.340 0.011 0.000 0.281 41 R C -0.897 174.885 176.300 -0.865 0.000 0.991 41 R CA -0.905 54.868 56.100 -0.546 0.000 0.896 41 R CB 1.325 31.454 30.300 -0.285 0.000 1.201 41 R HN 0.900 nan 8.270 nan 0.000 0.457 42 D N -0.340 119.840 120.400 -0.367 0.000 2.414 42 D HA -0.015 4.632 4.640 0.011 0.000 0.259 42 D C 0.465 176.655 176.300 -0.183 0.000 1.269 42 D CA -0.303 53.559 54.000 -0.230 0.000 1.028 42 D CB 0.466 41.208 40.800 -0.098 0.000 1.093 42 D HN 0.423 nan 8.370 nan 0.000 0.545 43 D N -1.766 118.567 120.400 -0.112 0.000 2.263 43 D HA -0.116 4.531 4.640 0.011 0.000 0.208 43 D C 0.751 177.016 176.300 -0.058 0.000 0.971 43 D CA 1.058 55.011 54.000 -0.079 0.000 0.867 43 D CB -0.170 40.596 40.800 -0.056 0.000 0.929 43 D HN 0.438 nan 8.370 nan 0.000 0.492 44 N N -1.223 117.449 118.700 -0.048 0.000 2.270 44 N HA 0.210 4.956 4.740 0.011 0.000 0.198 44 N C 0.650 176.145 175.510 -0.024 0.000 1.117 44 N CA 0.347 53.382 53.050 -0.025 0.000 0.845 44 N CB 1.078 39.560 38.487 -0.008 0.000 0.980 44 N HN 0.099 nan 8.380 nan 0.000 0.486 45 G N 1.086 109.854 108.800 -0.053 0.000 2.198 45 G HA2 -0.304 3.663 3.960 0.011 0.000 0.257 45 G HA3 -0.304 3.663 3.960 0.011 0.000 0.257 45 G C -0.230 174.650 174.900 -0.034 0.000 1.042 45 G CA 0.136 45.203 45.100 -0.055 0.000 0.791 45 G HN 0.264 nan 8.290 nan 0.000 0.502 46 K N 0.129 120.511 120.400 -0.029 0.000 2.259 46 K HA 0.576 4.902 4.320 0.011 0.000 0.249 46 K C -2.446 174.183 176.600 0.049 0.000 0.942 46 K CA -2.384 53.913 56.287 0.016 0.000 0.816 46 K CB 2.049 34.573 32.500 0.041 0.000 1.155 46 K HN -0.053 nan 8.250 nan 0.000 0.428 47 P HA -0.103 nan 4.420 nan 0.000 0.268 47 P C -1.512 175.941 177.300 0.255 0.000 1.208 47 P CA 0.188 63.358 63.100 0.116 0.000 0.777 47 P CB 0.244 31.980 31.700 0.060 0.000 0.875 48 Y N 2.714 123.125 120.300 0.185 0.000 2.327 48 Y HA 0.397 4.954 4.550 0.012 0.000 0.325 48 Y C -1.295 174.732 175.900 0.213 0.000 0.999 48 Y CA -1.148 57.083 58.100 0.220 0.000 1.195 48 Y CB 0.930 39.607 38.460 0.361 0.000 1.132 48 Y HN 0.017 nan 8.280 nan 0.000 0.455 49 V N 7.580 127.418 119.914 -0.127 0.000 2.432 49 V HA 0.189 4.316 4.120 0.011 0.000 0.271 49 V C 0.122 175.917 176.094 -0.499 0.000 1.046 49 V CA -0.689 61.486 62.300 -0.207 0.000 0.945 49 V CB 0.642 32.431 31.823 -0.056 0.000 0.992 49 V HN 0.613 nan 8.190 nan 0.000 0.471 50 L N 4.923 125.848 121.223 -0.497 0.000 2.506 50 L HA 0.091 4.437 4.340 0.011 0.000 0.281 50 L C 1.796 178.568 176.870 -0.164 0.000 1.228 50 L CA 0.774 55.365 54.840 -0.415 0.000 0.850 50 L CB -0.057 41.915 42.059 -0.145 0.000 1.110 50 L HN 0.561 nan 8.230 nan 0.000 0.496 51 N N 0.890 119.558 118.700 -0.053 0.000 2.142 51 N HA -0.153 4.594 4.740 0.011 0.000 0.186 51 N C 1.812 177.332 175.510 0.017 0.000 1.023 51 N CA 1.666 54.725 53.050 0.015 0.000 0.852 51 N CB -0.179 38.350 38.487 0.069 0.000 0.998 51 N HN 0.933 nan 8.380 nan 0.000 0.424 52 C N -0.235 119.089 119.300 0.039 0.000 2.422 52 C HA 0.048 4.515 4.460 0.011 0.000 0.279 52 C C 2.716 177.703 174.990 -0.005 0.000 1.305 52 C CA -0.039 59.005 59.018 0.044 0.000 1.757 52 C CB -1.248 26.557 27.740 0.109 0.000 1.962 52 C HN 0.079 nan 8.230 nan 0.000 0.499 53 V N 1.708 121.604 119.914 -0.029 0.000 2.307 53 V HA -0.153 3.974 4.120 0.011 0.000 0.245 53 V C 3.134 179.200 176.094 -0.046 0.000 1.045 53 V CA 2.092 64.357 62.300 -0.058 0.000 1.024 53 V CB -0.692 31.085 31.823 -0.076 0.000 0.651 53 V HN 0.465 nan 8.190 nan 0.000 0.449 54 R N 0.414 120.893 120.500 -0.035 0.000 2.105 54 R HA -0.144 4.202 4.340 0.011 0.000 0.239 54 R C 2.245 178.535 176.300 -0.016 0.000 1.135 54 R CA 1.315 57.402 56.100 -0.022 0.000 0.967 54 R CB -0.615 29.678 30.300 -0.011 0.000 0.861 54 R HN 0.530 nan 8.270 nan 0.000 0.442 55 K N 0.318 120.712 120.400 -0.010 0.000 2.063 55 K HA -0.075 4.252 4.320 0.011 0.000 0.208 55 K C 2.151 178.741 176.600 -0.017 0.000 1.048 55 K CA 1.480 57.763 56.287 -0.006 0.000 0.928 55 K CB -0.165 32.338 32.500 0.006 0.000 0.713 55 K HN 0.138 nan 8.250 nan 0.000 0.442 56 A N 1.709 124.511 122.820 -0.029 0.000 1.902 56 A HA -0.205 4.122 4.320 0.011 0.000 0.217 56 A C 1.905 179.463 177.584 -0.043 0.000 1.181 56 A CA 1.492 53.503 52.037 -0.044 0.000 0.623 56 A CB -0.377 18.582 19.000 -0.068 0.000 0.818 56 A HN 0.304 nan 8.150 nan 0.000 0.443 57 E N -0.209 119.966 120.200 -0.042 0.000 2.077 57 E HA -0.118 4.239 4.350 0.011 0.000 0.193 57 E C 2.283 178.866 176.600 -0.028 0.000 0.989 57 E CA 0.931 57.308 56.400 -0.038 0.000 0.800 57 E CB -0.294 29.385 29.700 -0.035 0.000 0.746 57 E HN 0.620 nan 8.360 nan 0.000 0.452 58 A N 0.938 123.745 122.820 -0.021 0.000 1.930 58 A HA -0.169 4.158 4.320 0.011 0.000 0.217 58 A C 2.126 179.700 177.584 -0.016 0.000 1.175 58 A CA 1.276 53.304 52.037 -0.015 0.000 0.627 58 A CB -0.385 18.610 19.000 -0.009 0.000 0.815 58 A HN 0.127 nan 8.150 nan 0.000 0.443 59 M N -0.877 118.712 119.600 -0.018 0.000 2.132 59 M HA -0.030 4.456 4.480 0.011 0.000 0.263 59 M C 1.999 178.286 176.300 -0.021 0.000 1.065 59 M CA 1.408 56.698 55.300 -0.018 0.000 1.122 59 M CB -0.423 32.166 32.600 -0.018 0.000 1.365 59 M HN 0.372 nan 8.290 nan 0.000 0.411 60 I N 0.024 120.578 120.570 -0.028 0.000 2.226 60 I HA -0.249 3.928 4.170 0.011 0.000 0.245 60 I C 2.681 178.783 176.117 -0.025 0.000 1.100 60 I CA 1.222 62.504 61.300 -0.030 0.000 1.374 60 I CB -0.547 37.428 38.000 -0.041 0.000 1.057 60 I HN 0.246 nan 8.210 nan 0.000 0.413 61 A N 0.726 123.532 122.820 -0.023 0.000 1.877 61 A HA -0.199 4.128 4.320 0.011 0.000 0.216 61 A C 2.548 180.122 177.584 -0.016 0.000 1.186 61 A CA 1.942 53.968 52.037 -0.020 0.000 0.620 61 A CB -0.986 18.003 19.000 -0.018 0.000 0.822 61 A HN 0.423 nan 8.150 nan 0.000 0.443 62 A N -0.360 122.452 122.820 -0.014 0.000 1.978 62 A HA -0.181 4.146 4.320 0.011 0.000 0.220 62 A C 2.069 179.647 177.584 -0.011 0.000 1.170 62 A CA 1.895 53.925 52.037 -0.011 0.000 0.636 62 A CB -0.414 18.581 19.000 -0.009 0.000 0.810 62 A HN 0.563 nan 8.150 nan 0.000 0.448 63 K N -0.976 119.416 120.400 -0.013 0.000 2.288 63 K HA -0.031 4.295 4.320 0.011 0.000 0.201 63 K C -0.081 176.510 176.600 -0.014 0.000 1.048 63 K CA 0.428 56.707 56.287 -0.013 0.000 0.956 63 K CB 0.007 32.498 32.500 -0.014 0.000 0.746 63 K HN 0.217 nan 8.250 nan 0.000 0.461 67 D N 1.116 121.499 120.400 -0.029 0.000 2.414 67 D HA 0.312 4.959 4.640 0.011 0.000 0.251 67 D C -0.304 175.970 176.300 -0.044 0.000 1.252 67 D CA -0.213 53.765 54.000 -0.036 0.000 0.999 67 D CB 0.768 41.548 40.800 -0.034 0.000 1.093 67 D HN 0.617 nan 8.370 nan 0.000 0.515 68 K N -0.666 119.698 120.400 -0.060 0.000 2.792 68 K HA 0.134 4.460 4.320 0.011 0.000 0.207 68 K C -0.468 176.066 176.600 -0.110 0.000 1.103 68 K CA -0.518 55.725 56.287 -0.073 0.000 1.048 68 K CB 0.676 33.131 32.500 -0.074 0.000 0.777 68 K HN 0.364 nan 8.250 nan 0.000 0.468 69 E N 0.668 120.813 120.200 -0.092 0.000 2.404 69 E HA 0.031 4.388 4.350 0.011 0.000 0.261 69 E C -0.074 176.498 176.600 -0.047 0.000 1.074 69 E CA 0.016 56.346 56.400 -0.117 0.000 0.917 69 E CB 0.349 30.015 29.700 -0.056 0.000 0.965 69 E HN 0.026 nan 8.360 nan 0.000 0.433 70 Y N 0.606 120.909 120.300 0.004 0.000 2.702 70 Y HA -0.059 4.495 4.550 0.008 0.000 0.336 70 Y C 1.039 176.946 175.900 0.012 0.000 1.235 70 Y CA 0.412 58.518 58.100 0.011 0.000 1.492 70 Y CB 0.037 38.506 38.460 0.015 0.000 1.308 70 Y HN 0.249 nan 8.280 nan 0.000 0.589 71 L N 5.036 126.380 121.223 0.201 0.000 2.416 71 L HA 0.400 4.747 4.340 0.011 0.000 0.262 71 L C -1.945 174.986 176.870 0.101 0.000 1.093 71 L CA -2.057 52.851 54.840 0.114 0.000 0.801 71 L CB 1.016 43.128 42.059 0.089 0.000 1.191 71 L HN 0.433 nan 8.230 nan 0.000 0.459 72 P HA 0.077 nan 4.420 nan 0.000 0.270 72 P C 0.857 178.184 177.300 0.045 0.000 1.227 72 P CA -0.075 63.052 63.100 0.046 0.000 0.788 72 P CB 0.581 32.307 31.700 0.042 0.000 0.926 73 I N 0.655 121.233 120.570 0.014 0.000 2.194 73 I HA -0.322 3.855 4.170 0.011 0.000 0.246 73 I C 2.071 178.216 176.117 0.046 0.000 1.093 73 I CA 2.155 63.456 61.300 0.002 0.000 1.355 73 I CB -0.833 37.142 38.000 -0.042 0.000 1.046 73 I HN 0.351 nan 8.210 nan 0.000 0.413 74 A N 0.341 123.191 122.820 0.051 0.000 2.168 74 A HA 0.330 4.656 4.320 0.011 0.000 0.215 74 A C 1.360 179.017 177.584 0.122 0.000 1.152 74 A CA 1.003 53.087 52.037 0.077 0.000 0.716 74 A CB -0.803 18.225 19.000 0.046 0.000 0.794 74 A HN 0.634 nan 8.150 nan 0.000 0.465 75 G N -1.720 107.150 108.800 0.117 0.000 2.610 75 G HA2 0.066 4.032 3.960 0.011 0.000 0.304 75 G HA3 0.066 4.032 3.960 0.011 0.000 0.304 75 G C -0.474 174.500 174.900 0.124 0.000 1.309 75 G CA -0.336 44.845 45.100 0.134 0.000 0.906 75 G HN 1.102 nan 8.290 nan 0.000 0.521 76 L N 1.452 122.758 121.223 0.138 0.000 2.456 76 L HA 0.601 4.948 4.340 0.011 0.000 0.277 76 L C 2.056 179.022 176.870 0.160 0.000 1.124 76 L CA 1.423 56.338 54.840 0.125 0.000 0.880 76 L CB 0.424 42.537 42.059 0.089 0.000 1.192 76 L HN 1.747 nan 8.230 nan 0.000 0.463 77 A N 3.411 126.291 122.820 0.100 0.000 1.986 77 A HA -0.193 4.134 4.320 0.011 0.000 0.220 77 A C 1.758 179.388 177.584 0.076 0.000 1.171 77 A CA 1.937 54.021 52.037 0.078 0.000 0.640 77 A CB -0.463 18.567 19.000 0.049 0.000 0.811 77 A HN 0.840 nan 8.150 nan 0.000 0.451 78 D N -1.687 118.761 120.400 0.081 0.000 2.224 78 D HA -0.053 4.594 4.640 0.011 0.000 0.205 78 D C 1.522 177.865 176.300 0.072 0.000 0.965 78 D CA 0.922 54.961 54.000 0.064 0.000 0.852 78 D CB -0.267 40.565 40.800 0.052 0.000 0.947 78 D HN 0.543 nan 8.370 nan 0.000 0.494 79 F N 1.642 121.572 119.950 -0.035 0.000 2.118 79 F HA -0.173 4.361 4.527 0.012 0.000 0.293 79 F C 2.526 178.312 175.800 -0.023 0.000 1.102 79 F CA 2.053 60.011 58.000 -0.071 0.000 1.247 79 F CB -0.701 38.235 39.000 -0.107 0.000 1.017 79 F HN -0.059 nan 8.300 nan 0.000 0.475 80 T N -0.721 113.733 114.554 -0.167 0.000 2.746 80 T HA -0.234 4.123 4.350 0.011 0.000 0.267 80 T C 2.296 176.942 174.700 -0.090 0.000 1.039 80 T CA 1.468 63.463 62.100 -0.176 0.000 1.142 80 T CB -0.753 68.137 68.868 0.036 0.000 0.866 80 T HN 0.382 nan 8.240 nan 0.000 0.444 81 R N 1.478 121.983 120.500 0.009 0.000 2.073 81 R HA 0.040 4.387 4.340 0.011 0.000 0.234 81 R C 2.747 179.067 176.300 0.033 0.000 1.134 81 R CA 1.512 57.684 56.100 0.120 0.000 0.952 81 R CB -0.898 29.492 30.300 0.151 0.000 0.850 81 R HN 0.510 nan 8.270 nan 0.000 0.433 82 A N 0.002 122.778 122.820 -0.074 0.000 1.933 82 A HA -0.117 4.210 4.320 0.011 0.000 0.218 82 A C 2.253 179.716 177.584 -0.202 0.000 1.175 82 A CA 1.755 53.714 52.037 -0.130 0.000 0.628 82 A CB -0.517 18.409 19.000 -0.123 0.000 0.814 82 A HN 0.423 nan 8.150 nan 0.000 0.444 83 S N -0.675 114.836 115.700 -0.315 0.000 2.355 83 S HA -0.004 4.473 4.470 0.011 0.000 0.222 83 S C 2.319 176.794 174.600 -0.209 0.000 1.031 83 S CA 1.213 59.248 58.200 -0.275 0.000 0.993 83 S CB -0.399 62.500 63.200 -0.502 0.000 0.859 83 S HN 0.783 nan 8.310 nan 0.000 0.453 84 A N 1.124 123.808 122.820 -0.228 0.000 1.883 84 A HA -0.183 4.144 4.320 0.011 0.000 0.217 84 A C 1.985 179.324 177.584 -0.408 0.000 1.186 84 A CA 1.983 53.824 52.037 -0.328 0.000 0.624 84 A CB -0.778 17.936 19.000 -0.476 0.000 0.822 84 A HN 0.677 nan 8.150 nan 0.000 0.444 85 E N -0.527 119.394 120.200 -0.466 0.000 2.077 85 E HA -0.213 4.144 4.350 0.011 0.000 0.193 85 E C 1.907 178.241 176.600 -0.445 0.000 0.989 85 E CA 1.439 57.379 56.400 -0.767 0.000 0.800 85 E CB -0.237 29.028 29.700 -0.725 0.000 0.746 85 E HN 0.490 nan 8.360 nan 0.000 0.452 86 L N 0.511 121.583 121.223 -0.251 0.000 2.056 86 L HA -0.049 4.298 4.340 0.011 0.000 0.207 86 L C 2.176 178.965 176.870 -0.137 0.000 1.078 86 L CA 2.119 56.889 54.840 -0.117 0.000 0.749 86 L CB -0.540 41.522 42.059 0.006 0.000 0.901 86 L HN 0.187 nan 8.230 nan 0.000 0.433 87 A N -0.282 122.429 122.820 -0.181 0.000 1.840 87 A HA -0.067 4.260 4.320 0.011 0.000 0.214 87 A C 2.198 179.651 177.584 -0.219 0.000 1.198 87 A CA 1.824 53.749 52.037 -0.186 0.000 0.608 87 A CB -0.907 17.978 19.000 -0.192 0.000 0.839 87 A HN 0.464 nan 8.150 nan 0.000 0.443 88 L N -1.262 119.802 121.223 -0.266 0.000 2.109 88 L HA 0.213 4.560 4.340 0.011 0.000 0.207 88 L C 1.248 177.980 176.870 -0.229 0.000 1.086 88 L CA 0.644 55.336 54.840 -0.247 0.000 0.760 88 L CB -0.951 40.961 42.059 -0.245 0.000 0.910 88 L HN 0.671 nan 8.230 nan 0.000 0.437 89 G N 0.236 108.860 108.800 -0.293 0.000 2.911 89 G HA2 -0.138 3.828 3.960 0.011 0.000 0.686 89 G HA3 -0.138 3.828 3.960 0.011 0.000 0.686 89 G C 0.469 175.168 174.900 -0.335 0.000 1.136 89 G CA -0.113 44.839 45.100 -0.247 0.000 0.764 89 G HN 0.304 nan 8.290 nan 0.000 0.626 90 E N 1.170 121.177 120.200 -0.322 0.000 2.108 90 E HA -0.279 4.077 4.350 0.011 0.000 0.203 90 E C 1.492 178.078 176.600 -0.025 0.000 1.022 90 E CA 1.687 57.913 56.400 -0.290 0.000 0.823 90 E CB -0.274 29.339 29.700 -0.146 0.000 0.744 90 E HN 0.799 nan 8.360 nan 0.000 0.456 91 N N 1.294 119.994 118.700 0.000 0.000 2.279 91 N HA 0.038 4.785 4.740 0.011 0.000 0.226 91 N C 0.131 175.675 175.510 0.057 0.000 1.126 91 N CA -0.106 52.982 53.050 0.063 0.000 0.846 91 N CB 0.588 39.094 38.487 0.032 0.000 1.050 91 N HN -0.057 nan 8.380 nan 0.000 0.502 92 S N 1.107 116.837 115.700 0.050 0.000 2.572 92 S HA -0.074 4.403 4.470 0.011 0.000 0.279 92 S C 1.290 175.937 174.600 0.080 0.000 1.341 92 S CA -0.376 57.840 58.200 0.026 0.000 1.043 92 S CB 1.346 64.544 63.200 -0.005 0.000 0.887 92 S HN 0.288 nan 8.310 nan 0.000 0.516 93 E N 3.611 123.831 120.200 0.034 0.000 2.106 93 E HA -0.105 4.252 4.350 0.011 0.000 0.192 93 E C 1.967 178.594 176.600 0.045 0.000 0.984 93 E CA 1.383 57.801 56.400 0.031 0.000 0.806 93 E CB -0.581 29.120 29.700 0.003 0.000 0.750 93 E HN 0.794 nan 8.360 nan 0.000 0.458 94 A N 0.436 123.286 122.820 0.050 0.000 1.972 94 A HA -0.144 4.183 4.320 0.011 0.000 0.219 94 A C 2.041 179.721 177.584 0.159 0.000 1.169 94 A CA 1.220 53.302 52.037 0.075 0.000 0.635 94 A CB -0.787 18.235 19.000 0.036 0.000 0.810 94 A HN 0.412 nan 8.150 nan 0.000 0.446 95 F N 0.734 120.669 119.950 -0.026 0.000 2.053 95 F HA -0.063 4.471 4.527 0.011 0.000 0.292 95 F C 2.125 177.979 175.800 0.089 0.000 1.125 95 F CA 1.880 59.857 58.000 -0.039 0.000 1.193 95 F CB -0.146 38.757 39.000 -0.162 0.000 0.996 95 F HN -0.024 nan 8.300 nan 0.000 0.470 96 K N 0.696 121.056 120.400 -0.067 0.000 2.113 96 K HA -0.164 4.163 4.320 0.011 0.000 0.208 96 K C 2.160 178.692 176.600 -0.114 0.000 1.047 96 K CA 1.643 57.855 56.287 -0.125 0.000 0.928 96 K CB -1.342 31.165 32.500 0.012 0.000 0.716 96 K HN 0.499 nan 8.250 nan 0.000 0.446 97 S N -0.701 114.967 115.700 -0.053 0.000 2.522 97 S HA 0.091 4.568 4.470 0.011 0.000 0.227 97 S C 1.423 175.976 174.600 -0.079 0.000 0.986 97 S CA 0.649 58.818 58.200 -0.052 0.000 0.929 97 S CB -0.105 63.081 63.200 -0.024 0.000 0.769 97 S HN 0.422 nan 8.310 nan 0.000 0.529 98 G N 2.844 111.595 108.800 -0.082 0.000 2.160 98 G HA2 -0.339 3.628 3.960 0.011 0.000 0.251 98 G HA3 -0.339 3.628 3.960 0.011 0.000 0.251 98 G C 0.432 175.207 174.900 -0.209 0.000 1.008 98 G CA 0.208 45.205 45.100 -0.171 0.000 0.724 98 G HN 0.842 nan 8.290 nan 0.000 0.514 99 R N -0.685 119.782 120.500 -0.055 0.000 3.192 99 R HA 0.485 4.832 4.340 0.011 0.000 0.264 99 R C 0.399 176.704 176.300 0.007 0.000 1.464 99 R CA 0.014 56.086 56.100 -0.047 0.000 1.309 99 R CB -0.386 29.909 30.300 -0.009 0.000 1.283 99 R HN 0.849 nan 8.270 nan 0.000 0.584 100 Y N -3.074 117.178 120.300 -0.079 0.000 2.638 100 Y HA 0.725 5.282 4.550 0.011 0.000 0.339 100 Y C -1.427 174.410 175.900 -0.104 0.000 1.084 100 Y CA -1.706 56.340 58.100 -0.089 0.000 1.068 100 Y CB 1.536 39.958 38.460 -0.064 0.000 1.294 100 Y HN -0.177 nan 8.280 nan 0.000 0.480 101 V N 1.396 121.270 119.914 -0.066 0.000 2.711 101 V HA 0.684 4.811 4.120 0.011 0.000 0.304 101 V C -1.561 174.519 176.094 -0.022 0.000 1.097 101 V CA -0.090 62.119 62.300 -0.151 0.000 0.906 101 V CB 1.892 33.599 31.823 -0.193 0.000 1.015 101 V HN 1.034 nan 8.190 nan 0.000 0.427 102 T N 6.391 120.979 114.554 0.056 0.000 2.840 102 T HA 0.625 4.981 4.350 0.011 0.000 0.287 102 T C -0.604 174.131 174.700 0.058 0.000 0.991 102 T CA -0.350 61.783 62.100 0.055 0.000 0.964 102 T CB 1.428 70.367 68.868 0.117 0.000 0.954 102 T HN 1.186 nan 8.240 nan 0.000 0.438 103 V N 1.767 121.734 119.914 0.089 0.000 2.628 103 V HA 0.631 4.758 4.120 0.011 0.000 0.306 103 V C -0.091 176.137 176.094 0.225 0.000 1.045 103 V CA -1.156 61.230 62.300 0.142 0.000 0.905 103 V CB 1.751 33.657 31.823 0.139 0.000 0.997 103 V HN 0.890 nan 8.190 nan 0.000 0.436 104 Q N 1.835 121.797 119.800 0.270 0.000 2.364 104 Q HA 0.559 4.905 4.340 0.011 0.000 0.267 104 Q C 0.192 176.368 176.000 0.292 0.000 0.999 104 Q CA 0.587 56.611 55.803 0.369 0.000 0.886 104 Q CB 1.075 30.001 28.738 0.312 0.000 1.243 104 Q HN 1.208 nan 8.270 nan 0.000 0.415 105 G N 2.530 111.491 108.800 0.267 0.000 2.714 105 G HA2 0.482 4.449 3.960 0.011 0.000 0.292 105 G HA3 0.482 4.449 3.960 0.011 0.000 0.292 105 G C -0.691 174.244 174.900 0.057 0.000 1.308 105 G CA -0.881 44.335 45.100 0.193 0.000 0.964 105 G HN 0.725 nan 8.290 nan 0.000 0.484 106 I N 2.196 122.735 120.570 -0.051 0.000 2.268 106 I HA 0.174 4.351 4.170 0.011 0.000 0.298 106 I C 1.058 177.154 176.117 -0.035 0.000 1.185 106 I CA 0.236 61.462 61.300 -0.123 0.000 1.548 106 I CB -0.708 37.139 38.000 -0.256 0.000 1.492 106 I HN 0.604 nan 8.210 nan 0.000 0.711 107 S N 3.689 119.390 115.700 0.002 0.000 3.387 107 S HA -0.217 4.260 4.470 0.011 0.000 0.633 107 S C 1.524 176.150 174.600 0.044 0.000 2.641 107 S CA 0.889 59.105 58.200 0.026 0.000 2.931 107 S CB -1.088 62.105 63.200 -0.012 0.000 0.327 107 S HN 0.826 nan 8.310 nan 0.000 1.716 108 G N -0.189 108.610 108.800 -0.002 0.000 2.414 108 G HA2 -0.069 3.898 3.960 0.011 0.000 0.215 108 G HA3 -0.069 3.898 3.960 0.011 0.000 0.215 108 G C 1.433 176.366 174.900 0.054 0.000 1.188 108 G CA 1.752 46.845 45.100 -0.013 0.000 0.783 108 G HN 0.858 nan 8.290 nan 0.000 0.537 109 T N 1.139 115.743 114.554 0.084 0.000 2.652 109 T HA -0.078 4.279 4.350 0.011 0.000 0.267 109 T C 2.493 177.232 174.700 0.064 0.000 1.039 109 T CA 1.577 63.764 62.100 0.144 0.000 1.153 109 T CB -0.732 68.240 68.868 0.174 0.000 0.863 109 T HN 0.352 nan 8.240 nan 0.000 0.428 110 G N 0.988 109.810 108.800 0.038 0.000 2.422 110 G HA2 -0.195 3.772 3.960 0.011 0.000 0.218 110 G HA3 -0.195 3.772 3.960 0.011 0.000 0.218 110 G C 1.888 176.822 174.900 0.057 0.000 1.146 110 G CA 1.114 46.228 45.100 0.025 0.000 0.769 110 G HN 0.508 nan 8.290 nan 0.000 0.547 111 S N 0.443 116.195 115.700 0.087 0.000 2.368 111 S HA -0.004 4.472 4.470 0.011 0.000 0.224 111 S C 2.282 176.908 174.600 0.043 0.000 1.029 111 S CA 0.767 59.045 58.200 0.130 0.000 0.988 111 S CB -0.241 63.098 63.200 0.231 0.000 0.838 111 S HN 0.292 nan 8.310 nan 0.000 0.462 112 L N 0.878 122.142 121.223 0.070 0.000 2.083 112 L HA -0.093 4.254 4.340 0.011 0.000 0.209 112 L C 2.719 179.513 176.870 -0.126 0.000 1.083 112 L CA 1.072 55.930 54.840 0.030 0.000 0.752 112 L CB -0.295 41.764 42.059 -0.001 0.000 0.899 112 L HN 0.142 nan 8.230 nan 0.000 0.433 113 R N -0.111 120.320 120.500 -0.115 0.000 2.075 113 R HA -0.098 4.249 4.340 0.011 0.000 0.232 113 R C 2.075 178.322 176.300 -0.089 0.000 1.126 113 R CA 1.534 57.563 56.100 -0.118 0.000 0.963 113 R CB -0.925 29.336 30.300 -0.066 0.000 0.858 113 R HN 0.113 nan 8.270 nan 0.000 0.435 114 V N 0.063 119.921 119.914 -0.094 0.000 2.255 114 V HA -0.182 3.945 4.120 0.011 0.000 0.247 114 V C 2.279 178.211 176.094 -0.269 0.000 1.051 114 V CA 2.195 64.431 62.300 -0.107 0.000 1.018 114 V CB -1.226 30.557 31.823 -0.066 0.000 0.641 114 V HN 0.606 nan 8.190 nan 0.000 0.445 115 G N -0.478 107.887 108.800 -0.726 0.000 2.476 115 G HA2 -0.272 3.694 3.960 0.011 0.000 0.218 115 G HA3 -0.272 3.694 3.960 0.011 0.000 0.218 115 G C 1.775 176.663 174.900 -0.021 0.000 1.164 115 G CA 1.245 45.771 45.100 -0.956 0.000 0.768 115 G HN 0.636 nan 8.290 nan 0.000 0.560 116 A N 1.124 123.997 122.820 0.088 0.000 1.902 116 A HA -0.096 4.230 4.320 0.011 0.000 0.217 116 A C 2.294 179.982 177.584 0.173 0.000 1.181 116 A CA 2.052 54.220 52.037 0.219 0.000 0.623 116 A CB -0.479 18.479 19.000 -0.071 0.000 0.818 116 A HN 0.366 nan 8.150 nan 0.000 0.443 117 N N -1.055 117.706 118.700 0.100 0.000 2.188 117 N HA -0.107 4.640 4.740 0.011 0.000 0.184 117 N C 1.344 176.961 175.510 0.179 0.000 1.018 117 N CA 1.389 54.503 53.050 0.107 0.000 0.858 117 N CB -0.583 37.950 38.487 0.077 0.000 0.989 117 N HN 0.536 nan 8.380 nan 0.000 0.426 118 F N 1.389 121.400 119.950 0.102 0.000 2.134 118 F HA -0.023 4.511 4.527 0.011 0.000 0.299 118 F C 1.859 177.846 175.800 0.312 0.000 1.097 118 F CA 1.112 59.260 58.000 0.246 0.000 1.264 118 F CB -0.222 38.927 39.000 0.249 0.000 1.001 118 F HN -0.046 nan 8.300 nan 0.000 0.479 119 L N -0.058 121.304 121.223 0.231 0.000 2.056 119 L HA -0.198 4.148 4.340 0.011 0.000 0.207 119 L C 2.655 179.609 176.870 0.139 0.000 1.078 119 L CA 1.344 56.297 54.840 0.189 0.000 0.749 119 L CB -0.997 41.204 42.059 0.236 0.000 0.901 119 L HN 0.249 nan 8.230 nan 0.000 0.433 120 Q N 0.998 120.864 119.800 0.111 0.000 2.096 120 Q HA -0.272 4.074 4.340 0.011 0.000 0.204 120 Q C 2.298 178.255 176.000 -0.072 0.000 0.982 120 Q CA 1.875 57.709 55.803 0.051 0.000 0.850 120 Q CB -0.079 28.686 28.738 0.045 0.000 0.901 120 Q HN 0.414 nan 8.270 nan 0.000 0.422 121 R N -1.430 118.963 120.500 -0.178 0.000 2.073 121 R HA -0.076 4.271 4.340 0.011 0.000 0.229 121 R C 1.628 177.477 176.300 -0.752 0.000 1.120 121 R CA 1.505 57.303 56.100 -0.503 0.000 0.967 121 R CB 0.026 29.913 30.300 -0.688 0.000 0.862 121 R HN 0.230 nan 8.270 nan 0.000 0.436 122 F N -2.020 117.772 119.950 -0.264 0.000 2.727 122 F HA 0.208 4.742 4.527 0.011 0.000 0.302 122 F C 0.252 175.954 175.800 -0.163 0.000 1.107 122 F CA -0.576 57.254 58.000 -0.282 0.000 1.277 122 F CB 0.263 38.959 39.000 -0.507 0.000 1.079 122 F HN -0.147 nan 8.300 nan 0.000 0.594 123 F N 3.597 123.514 119.950 -0.055 0.000 2.566 123 F HA 0.180 4.714 4.527 0.011 0.000 0.349 123 F C 1.513 177.255 175.800 -0.097 0.000 1.245 123 F CA -0.974 57.057 58.000 0.050 0.000 1.169 123 F CB -0.091 39.016 39.000 0.179 0.000 1.470 123 F HN -0.016 nan 8.300 nan 0.000 0.634 124 K N 1.541 121.564 120.400 -0.629 0.000 2.366 124 K HA -0.073 4.254 4.320 0.011 0.000 0.198 124 K C 1.170 177.421 176.600 -0.581 0.000 1.044 124 K CA 1.122 57.058 56.287 -0.586 0.000 0.973 124 K CB -0.426 31.678 32.500 -0.660 0.000 0.767 124 K HN 0.407 nan 8.250 nan 0.000 0.475 125 F N 0.917 120.596 119.950 -0.451 0.000 2.451 125 F HA 0.093 4.627 4.527 0.011 0.000 0.299 125 F C 1.087 176.826 175.800 -0.103 0.000 1.101 125 F CA -0.065 57.728 58.000 -0.344 0.000 1.436 125 F CB -0.246 38.458 39.000 -0.494 0.000 1.074 125 F HN 0.085 nan 8.300 nan 0.000 0.553 134 Y N 4.817 125.082 120.300 -0.058 0.000 2.404 134 Y HA 0.677 5.233 4.550 0.011 0.000 0.344 134 Y C 0.378 176.344 175.900 0.110 0.000 0.970 134 Y CA -0.430 57.721 58.100 0.085 0.000 1.180 134 Y CB 1.253 39.840 38.460 0.212 0.000 1.138 134 Y HN 0.472 nan 8.280 nan 0.000 0.510 135 L N 6.475 127.731 121.223 0.055 0.000 2.375 135 L HA 0.557 4.903 4.340 0.011 0.000 0.268 135 L C -2.199 174.440 176.870 -0.384 0.000 1.058 135 L CA -2.286 52.516 54.840 -0.064 0.000 0.803 135 L CB 1.559 43.582 42.059 -0.060 0.000 1.212 135 L HN 0.355 nan 8.230 nan 0.000 0.451 136 P HA 0.162 nan 4.420 nan 0.000 0.276 136 P C -1.451 175.629 177.300 -0.366 0.000 1.244 136 P CA -0.555 61.980 63.100 -0.941 0.000 0.801 136 P CB 0.859 32.094 31.700 -0.775 0.000 1.006 137 K N 2.568 122.835 120.400 -0.222 0.000 2.316 137 K HA 0.405 4.731 4.320 0.011 0.000 0.267 137 K C -2.155 174.477 176.600 0.054 0.000 1.025 137 K CA -1.602 54.661 56.287 -0.040 0.000 0.896 137 K CB 1.431 33.939 32.500 0.013 0.000 1.124 137 K HN 0.427 nan 8.250 nan 0.000 0.451 138 P HA 0.324 nan 4.420 nan 0.000 0.304 138 P C -0.673 176.649 177.300 0.037 0.000 1.310 138 P CA -0.649 62.456 63.100 0.009 0.000 0.796 138 P CB 1.689 33.382 31.700 -0.011 0.000 1.297 139 S N -1.925 113.803 115.700 0.047 0.000 2.720 139 S HA 0.502 4.979 4.470 0.011 0.000 0.287 139 S C -1.728 172.946 174.600 0.122 0.000 1.168 139 S CA -0.646 57.628 58.200 0.124 0.000 0.832 139 S CB 0.171 63.560 63.200 0.316 0.000 1.166 139 S HN 0.453 nan 8.310 nan 0.000 0.493 140 W N 2.533 123.798 121.300 -0.059 0.000 2.264 140 W HA 0.415 5.082 4.660 0.011 0.000 0.331 140 W C 1.243 177.658 176.519 -0.174 0.000 1.364 140 W CA 0.178 57.389 57.345 -0.223 0.000 1.253 140 W CB -0.187 29.043 29.460 -0.385 0.000 1.215 140 W HN 0.820 nan 8.180 nan 0.000 0.561 141 G N 4.128 112.705 108.800 -0.371 0.000 2.574 141 G HA2 -0.469 3.498 3.960 0.011 0.000 0.220 141 G HA3 -0.469 3.498 3.960 0.011 0.000 0.220 141 G C 1.474 176.025 174.900 -0.581 0.000 1.173 141 G CA 1.514 46.384 45.100 -0.382 0.000 0.772 141 G HN 0.624 nan 8.290 nan 0.000 0.585 142 N N 0.406 118.401 118.700 -1.175 0.000 2.184 142 N HA -0.121 4.626 4.740 0.011 0.000 0.190 142 N C 1.834 176.900 175.510 -0.740 0.000 1.011 142 N CA 1.341 53.676 53.050 -1.193 0.000 0.867 142 N CB -0.510 36.834 38.487 -1.906 0.000 0.993 142 N HN 0.688 nan 8.380 nan 0.000 0.433 143 H N -1.524 117.226 119.070 -0.533 0.000 2.390 143 H HA -0.108 4.455 4.556 0.011 0.000 0.298 143 H C 1.693 177.028 175.328 0.012 0.000 1.106 143 H CA 1.729 57.720 56.048 -0.095 0.000 1.297 143 H CB -0.001 29.849 29.762 0.147 0.000 1.375 143 H HN 0.237 nan 8.280 nan 0.000 0.509 144 T N 1.152 115.730 114.554 0.040 0.000 2.614 144 T HA -0.107 4.250 4.350 0.011 0.000 0.263 144 T C -0.626 174.089 174.700 0.024 0.000 1.055 144 T CA 1.572 63.701 62.100 0.048 0.000 1.162 144 T CB -1.028 67.837 68.868 -0.006 0.000 0.863 144 T HN 0.395 nan 8.240 nan 0.000 0.414 145 P HA 0.029 nan 4.420 nan 0.000 0.218 145 P C 1.524 178.775 177.300 -0.083 0.000 1.149 145 P CA 0.939 63.996 63.100 -0.071 0.000 0.817 145 P CB -0.309 31.326 31.700 -0.108 0.000 0.785 146 I N -1.412 119.069 120.570 -0.148 0.000 2.099 146 I HA -0.284 3.893 4.170 0.011 0.000 0.239 146 I C 2.359 178.333 176.117 -0.240 0.000 1.066 146 I CA 1.761 62.907 61.300 -0.257 0.000 1.324 146 I CB -0.785 36.963 38.000 -0.420 0.000 1.037 146 I HN -0.169 nan 8.210 nan 0.000 0.401 147 F N 0.273 120.219 119.950 -0.007 0.000 2.128 147 F HA -0.117 4.417 4.527 0.012 0.000 0.295 147 F C 2.714 178.516 175.800 0.002 0.000 1.100 147 F CA 1.246 59.250 58.000 0.006 0.000 1.260 147 F CB -0.709 38.292 39.000 0.002 0.000 1.009 147 F HN -0.083 nan 8.300 nan 0.000 0.476 148 R N 0.810 121.400 120.500 0.150 0.000 2.080 148 R HA -0.187 4.159 4.340 0.011 0.000 0.236 148 R C 1.660 177.988 176.300 0.047 0.000 1.137 148 R CA 2.283 58.430 56.100 0.078 0.000 0.943 148 R CB -0.630 29.697 30.300 0.046 0.000 0.846 148 R HN 0.146 nan 8.270 nan 0.000 0.431 149 D N 0.217 120.627 120.400 0.017 0.000 2.218 149 D HA -0.109 4.538 4.640 0.011 0.000 0.204 149 D C 1.566 177.872 176.300 0.010 0.000 0.976 149 D CA 1.365 55.365 54.000 0.000 0.000 0.853 149 D CB -0.125 40.661 40.800 -0.024 0.000 0.939 149 D HN 0.425 nan 8.370 nan 0.000 0.481 150 A N -0.498 122.336 122.820 0.023 0.000 2.066 150 A HA 0.311 4.638 4.320 0.011 0.000 0.218 150 A C 1.839 179.457 177.584 0.057 0.000 1.157 150 A CA 1.513 53.574 52.037 0.040 0.000 0.670 150 A CB -0.121 18.912 19.000 0.055 0.000 0.804 150 A HN 0.300 nan 8.150 nan 0.000 0.453 151 G N -2.155 106.683 108.800 0.063 0.000 2.154 151 G HA2 -0.126 3.841 3.960 0.011 0.000 0.186 151 G HA3 -0.126 3.841 3.960 0.011 0.000 0.186 151 G C 0.002 174.945 174.900 0.072 0.000 1.000 151 G CA 0.103 45.234 45.100 0.052 0.000 0.664 151 G HN 0.399 nan 8.290 nan 0.000 0.513 155 L N 1.953 123.132 121.223 -0.074 0.000 2.325 155 L HA 0.546 4.892 4.340 0.011 0.000 0.279 155 L C 0.215 176.952 176.870 -0.222 0.000 1.054 155 L CA -0.231 54.526 54.840 -0.139 0.000 0.804 155 L CB 1.004 43.021 42.059 -0.071 0.000 1.200 155 L HN 0.429 nan 8.230 nan 0.000 0.436 156 Q N 1.519 121.085 119.800 -0.390 0.000 2.605 156 Q HA 0.904 5.251 4.340 0.011 0.000 0.296 156 Q C -1.205 174.567 176.000 -0.380 0.000 1.056 156 Q CA -0.917 54.551 55.803 -0.559 0.000 0.778 156 Q CB 2.495 30.369 28.738 -1.440 0.000 1.497 156 Q HN 0.678 nan 8.270 nan 0.000 0.443 157 A N 0.286 122.999 122.820 -0.178 0.000 2.566 157 A HA 0.832 5.158 4.320 0.011 0.000 0.292 157 A C -1.928 175.845 177.584 0.314 0.000 1.112 157 A CA -0.625 51.436 52.037 0.040 0.000 0.707 157 A CB 1.386 20.371 19.000 -0.025 0.000 1.302 157 A HN 0.642 nan 8.150 nan 0.000 0.409 158 Y N -0.966 119.459 120.300 0.207 0.000 2.512 158 Y HA 0.791 5.348 4.550 0.011 0.000 0.348 158 Y C -0.063 175.923 175.900 0.143 0.000 0.990 158 Y CA -1.206 57.003 58.100 0.181 0.000 1.033 158 Y CB 1.117 39.675 38.460 0.164 0.000 1.259 158 Y HN 0.677 nan 8.280 nan 0.000 0.461 159 R N 1.929 122.564 120.500 0.224 0.000 2.537 159 R HA 0.105 4.452 4.340 0.011 0.000 0.280 159 R C -0.862 175.548 176.300 0.184 0.000 1.058 159 R CA 0.349 56.527 56.100 0.129 0.000 1.057 159 R CB 0.353 30.700 30.300 0.079 0.000 0.973 159 R HN 0.963 nan 8.270 nan 0.000 0.438 160 Y N 2.088 122.367 120.300 -0.034 0.000 3.012 160 Y HA 0.113 4.670 4.550 0.012 0.000 0.236 160 Y C -0.610 175.258 175.900 -0.054 0.000 1.017 160 Y CA -0.195 57.871 58.100 -0.057 0.000 1.364 160 Y CB 0.366 38.706 38.460 -0.200 0.000 1.491 160 Y HN 0.546 nan 8.280 nan 0.000 0.435 161 Y N 2.641 122.917 120.300 -0.041 0.000 2.313 161 Y HA 0.383 4.940 4.550 0.011 0.000 0.332 161 Y C -0.872 174.991 175.900 -0.063 0.000 1.071 161 Y CA -1.035 57.007 58.100 -0.098 0.000 1.169 161 Y CB 0.777 39.199 38.460 -0.064 0.000 1.192 161 Y HN 0.110 nan 8.280 nan 0.000 0.487 162 D N 8.340 128.283 120.400 -0.761 0.000 2.454 162 D HA 0.307 4.954 4.640 0.011 0.000 0.225 162 D C -2.175 173.645 176.300 -0.800 0.000 1.081 162 D CA -2.610 51.051 54.000 -0.564 0.000 0.864 162 D CB 1.782 42.364 40.800 -0.363 0.000 1.040 162 D HN 0.335 nan 8.370 nan 0.000 0.517 163 P HA -0.114 nan 4.420 nan 0.000 0.218 163 P C 0.842 178.045 177.300 -0.162 0.000 1.149 163 P CA 1.282 64.281 63.100 -0.168 0.000 0.817 163 P CB 0.365 32.089 31.700 0.041 0.000 0.785 164 K N -0.917 119.381 120.400 -0.170 0.000 2.097 164 K HA -0.070 4.257 4.320 0.011 0.000 0.206 164 K C 1.845 178.341 176.600 -0.174 0.000 1.049 164 K CA 1.984 58.187 56.287 -0.140 0.000 0.933 164 K CB -0.814 31.622 32.500 -0.107 0.000 0.717 164 K HN 0.300 nan 8.250 nan 0.000 0.442 165 T N -3.359 111.061 114.554 -0.222 0.000 3.010 165 T HA 0.109 4.466 4.350 0.011 0.000 0.257 165 T C 0.773 175.320 174.700 -0.255 0.000 1.020 165 T CA -0.152 61.823 62.100 -0.209 0.000 0.938 165 T CB -0.408 68.362 68.868 -0.164 0.000 1.049 165 T HN 0.236 nan 8.240 nan 0.000 0.522 166 C N 2.817 121.916 119.300 -0.335 0.000 4.350 166 C HA -0.054 4.413 4.460 0.011 0.000 0.302 166 C C 0.986 175.922 174.990 -0.091 0.000 1.390 166 C CA 0.416 59.309 59.018 -0.208 0.000 2.016 166 C CB -3.125 24.480 27.740 -0.226 0.000 1.271 166 C HN 1.057 nan 8.230 nan 0.000 0.760 167 S N -1.567 113.957 115.700 -0.293 0.000 2.903 167 S HA 0.839 5.315 4.470 0.011 0.000 0.314 167 S C -0.755 173.684 174.600 -0.268 0.000 1.177 167 S CA -1.019 57.089 58.200 -0.153 0.000 0.859 167 S CB 1.081 64.223 63.200 -0.097 0.000 1.265 167 S HN 0.767 nan 8.310 nan 0.000 0.584 168 L N 2.144 123.233 121.223 -0.223 0.000 2.367 168 L HA 0.462 4.809 4.340 0.011 0.000 0.275 168 L C -0.340 176.398 176.870 -0.220 0.000 1.129 168 L CA 0.278 54.932 54.840 -0.309 0.000 0.839 168 L CB 0.426 42.297 42.059 -0.313 0.000 1.133 168 L HN 0.816 nan 8.230 nan 0.000 0.453 169 D N 3.802 124.055 120.400 -0.244 0.000 2.631 169 D HA -0.044 4.603 4.640 0.011 0.000 0.227 169 D C 1.005 177.258 176.300 -0.078 0.000 1.146 169 D CA -0.059 53.859 54.000 -0.137 0.000 1.009 169 D CB -0.251 40.473 40.800 -0.126 0.000 1.057 169 D HN 0.503 nan 8.370 nan 0.000 0.509 170 F N 1.885 121.728 119.950 -0.178 0.000 2.095 170 F HA -0.236 4.297 4.527 0.011 0.000 0.298 170 F C 1.963 177.714 175.800 -0.081 0.000 1.104 170 F CA 1.615 59.531 58.000 -0.140 0.000 1.232 170 F CB -0.428 38.494 39.000 -0.130 0.000 0.987 170 F HN 0.185 nan 8.300 nan 0.000 0.475 171 T N -0.192 114.289 114.554 -0.121 0.000 2.652 171 T HA -0.162 4.195 4.350 0.011 0.000 0.267 171 T C 2.175 176.771 174.700 -0.174 0.000 1.039 171 T CA 1.635 63.635 62.100 -0.168 0.000 1.153 171 T CB -1.338 67.500 68.868 -0.049 0.000 0.863 171 T HN 0.459 nan 8.240 nan 0.000 0.428 172 G N 1.028 109.763 108.800 -0.107 0.000 2.422 172 G HA2 -0.046 3.920 3.960 0.011 0.000 0.218 172 G HA3 -0.046 3.920 3.960 0.011 0.000 0.218 172 G C 1.811 176.680 174.900 -0.052 0.000 1.146 172 G CA 1.003 46.067 45.100 -0.061 0.000 0.769 172 G HN 0.598 nan 8.290 nan 0.000 0.547 173 A N 0.813 123.583 122.820 -0.083 0.000 1.845 173 A HA 0.010 4.337 4.320 0.011 0.000 0.215 173 A C 2.455 179.944 177.584 -0.159 0.000 1.195 173 A CA 2.099 54.120 52.037 -0.027 0.000 0.616 173 A CB -0.424 18.562 19.000 -0.023 0.000 0.832 173 A HN 0.260 nan 8.150 nan 0.000 0.443 174 M N -0.354 119.032 119.600 -0.357 0.000 2.106 174 M HA -0.197 4.290 4.480 0.011 0.000 0.259 174 M C 1.937 178.115 176.300 -0.204 0.000 1.068 174 M CA 1.756 56.837 55.300 -0.366 0.000 1.100 174 M CB -1.552 30.698 32.600 -0.584 0.000 1.351 174 M HN 0.552 nan 8.290 nan 0.000 0.404 175 E N -0.044 120.061 120.200 -0.157 0.000 2.072 175 E HA -0.181 4.176 4.350 0.011 0.000 0.191 175 E C 1.633 178.197 176.600 -0.061 0.000 0.985 175 E CA 1.041 57.386 56.400 -0.091 0.000 0.801 175 E CB 0.041 29.704 29.700 -0.062 0.000 0.750 175 E HN 0.449 nan 8.360 nan 0.000 0.452 176 D N 0.518 120.894 120.400 -0.039 0.000 2.097 176 D HA -0.119 4.528 4.640 0.011 0.000 0.197 176 D C 1.921 178.180 176.300 -0.068 0.000 0.984 176 D CA 0.867 54.871 54.000 0.006 0.000 0.826 176 D CB -0.151 40.717 40.800 0.113 0.000 0.973 176 D HN 0.142 nan 8.370 nan 0.000 0.460 177 I N 0.686 121.176 120.570 -0.134 0.000 2.394 177 I HA -0.208 3.969 4.170 0.011 0.000 0.251 177 I C 2.261 178.279 176.117 -0.164 0.000 1.136 177 I CA 0.724 61.894 61.300 -0.217 0.000 1.425 177 I CB -0.047 37.800 38.000 -0.254 0.000 1.079 177 I HN -0.138 nan 8.210 nan 0.000 0.425 178 S N 0.343 115.970 115.700 -0.121 0.000 2.399 178 S HA -0.128 4.349 4.470 0.011 0.000 0.231 178 S C 1.706 176.261 174.600 -0.076 0.000 1.022 178 S CA 1.178 59.324 58.200 -0.089 0.000 0.983 178 S CB -0.116 63.038 63.200 -0.077 0.000 0.803 178 S HN 0.383 nan 8.310 nan 0.000 0.480 179 K N 0.531 120.886 120.400 -0.074 0.000 2.387 179 K HA 0.263 4.589 4.320 0.011 0.000 0.198 179 K C -0.004 176.552 176.600 -0.074 0.000 1.022 179 K CA 0.024 56.280 56.287 -0.051 0.000 1.128 179 K CB 0.168 32.657 32.500 -0.019 0.000 0.853 179 K HN 0.380 nan 8.250 nan 0.000 0.523 180 I N 3.761 124.237 120.570 -0.158 0.000 2.471 180 I HA 0.052 4.229 4.170 0.011 0.000 0.286 180 I C -2.163 173.869 176.117 -0.141 0.000 1.079 180 I CA -2.162 58.973 61.300 -0.275 0.000 1.398 180 I CB 0.544 38.234 38.000 -0.515 0.000 1.403 180 I HN -0.218 nan 8.210 nan 0.000 0.530 181 P HA -0.027 nan 4.420 nan 0.000 0.265 181 P C -0.459 176.840 177.300 -0.002 0.000 1.187 181 P CA 0.053 63.156 63.100 0.006 0.000 0.766 181 P CB 0.357 32.099 31.700 0.070 0.000 0.820 182 E N 2.410 122.615 120.200 0.009 0.000 2.413 182 E HA -0.078 4.279 4.350 0.011 0.000 0.263 182 E C 0.278 176.906 176.600 0.047 0.000 1.015 182 E CA 0.281 56.687 56.400 0.009 0.000 0.916 182 E CB 0.059 29.761 29.700 0.003 0.000 0.947 182 E HN 0.336 nan 8.360 nan 0.000 0.440 183 K N 0.188 120.617 120.400 0.049 0.000 3.129 183 K HA -0.154 4.173 4.320 0.011 0.000 0.273 183 K C -0.453 176.321 176.600 0.290 0.000 1.123 183 K CA 0.216 56.569 56.287 0.110 0.000 0.800 183 K CB -1.180 31.324 32.500 0.007 0.000 1.238 183 K HN 0.290 nan 8.250 nan 0.000 0.492 184 S N -0.037 115.786 115.700 0.205 0.000 2.693 184 S HA 0.586 5.063 4.470 0.011 0.000 0.276 184 S C 0.379 175.096 174.600 0.194 0.000 1.192 184 S CA -0.736 57.612 58.200 0.246 0.000 0.994 184 S CB 0.942 64.227 63.200 0.142 0.000 1.012 184 S HN 0.235 nan 8.310 nan 0.000 0.550 185 I N 1.863 122.533 120.570 0.165 0.000 2.359 185 I HA 0.468 4.645 4.170 0.011 0.000 0.294 185 I C -0.392 175.776 176.117 0.086 0.000 0.987 185 I CA -0.103 61.209 61.300 0.020 0.000 1.225 185 I CB 1.062 39.011 38.000 -0.086 0.000 1.366 185 I HN 0.428 nan 8.210 nan 0.000 0.466 186 I N 7.200 127.800 120.570 0.051 0.000 2.418 186 I HA 0.383 4.560 4.170 0.011 0.000 0.287 186 I C -1.100 175.041 176.117 0.040 0.000 1.008 186 I CA -0.851 60.489 61.300 0.067 0.000 1.104 186 I CB 1.509 39.492 38.000 -0.028 0.000 1.264 186 I HN 0.512 nan 8.210 nan 0.000 0.438 187 L N 8.437 129.685 121.223 0.041 0.000 2.281 187 L HA 0.511 4.857 4.340 0.011 0.000 0.285 187 L C -1.415 175.488 176.870 0.056 0.000 1.074 187 L CA -0.136 54.669 54.840 -0.058 0.000 0.817 187 L CB 0.621 42.519 42.059 -0.269 0.000 1.168 187 L HN 0.569 nan 8.230 nan 0.000 0.434 188 L N 5.028 126.193 121.223 -0.096 0.000 2.365 188 L HA 0.470 4.817 4.340 0.011 0.000 0.273 188 L C -0.509 176.421 176.870 0.099 0.000 1.000 188 L CA -0.695 54.133 54.840 -0.020 0.000 0.819 188 L CB 1.699 43.470 42.059 -0.480 0.000 1.284 188 L HN 0.534 nan 8.230 nan 0.000 0.418 189 H N 2.106 121.301 119.070 0.209 0.000 2.668 189 H HA 0.186 4.749 4.556 0.011 0.000 0.303 189 H C 0.648 176.280 175.328 0.508 0.000 1.074 189 H CA -0.178 56.056 56.048 0.311 0.000 1.406 189 H CB 1.997 31.939 29.762 0.301 0.000 1.442 189 H HN 0.901 nan 8.280 nan 0.000 0.482 190 A N 3.882 127.043 122.820 0.569 0.000 1.940 190 A HA -0.125 4.202 4.320 0.011 0.000 0.219 190 A C 1.105 178.976 177.584 0.478 0.000 1.176 190 A CA 1.547 53.872 52.037 0.481 0.000 0.631 190 A CB -0.398 18.755 19.000 0.255 0.000 0.814 190 A HN 0.843 nan 8.150 nan 0.000 0.446 191 C N -6.652 112.943 119.300 0.492 0.000 3.292 191 C HA 0.690 5.157 4.460 0.011 0.000 0.338 191 C C 0.464 175.717 174.990 0.438 0.000 1.323 191 C CA -0.789 58.504 59.018 0.459 0.000 1.232 191 C CB 0.795 28.741 27.740 0.343 0.000 1.517 191 C HN 2.226 nan 8.230 nan 0.000 0.470 192 A N 1.211 124.238 122.820 0.345 0.000 2.362 192 A HA -0.117 4.210 4.320 0.011 0.000 0.290 192 A C 0.365 178.099 177.584 0.250 0.000 1.441 192 A CA 1.332 53.507 52.037 0.230 0.000 0.743 192 A CB -2.129 16.929 19.000 0.096 0.000 1.125 192 A HN 2.135 nan 8.150 nan 0.000 0.378 193 H N 0.719 119.901 119.070 0.186 0.000 3.173 193 H HA 0.100 4.663 4.556 0.011 0.000 0.311 193 H C 0.316 175.663 175.328 0.031 0.000 0.972 193 H CA 1.697 57.758 56.048 0.021 0.000 1.384 193 H CB 0.408 30.115 29.762 -0.092 0.000 1.349 193 H HN 0.750 nan 8.280 nan 0.000 0.582 194 N N 6.602 125.056 118.700 -0.411 0.000 2.372 194 N HA 0.179 4.926 4.740 0.011 0.000 0.285 194 N C -2.275 172.943 175.510 -0.487 0.000 1.008 194 N CA -2.317 50.593 53.050 -0.233 0.000 0.880 194 N CB 1.860 40.319 38.487 -0.046 0.000 1.239 194 N HN 0.347 nan 8.380 nan 0.000 0.484 195 P HA 0.092 nan 4.420 nan 0.000 0.261 195 P C 0.771 177.982 177.300 -0.148 0.000 1.268 195 P CA 0.378 63.343 63.100 -0.225 0.000 0.833 195 P CB 0.283 31.926 31.700 -0.094 0.000 1.231 196 T N -4.006 110.392 114.554 -0.260 0.000 3.014 196 T HA 0.182 4.539 4.350 0.011 0.000 0.263 196 T C 1.679 176.435 174.700 0.092 0.000 1.078 196 T CA 1.283 63.159 62.100 -0.373 0.000 1.135 196 T CB -1.160 67.302 68.868 -0.678 0.000 0.895 196 T HN 0.173 nan 8.240 nan 0.000 0.480 197 G N 0.546 109.465 108.800 0.198 0.000 2.162 197 G HA2 -0.219 3.748 3.960 0.011 0.000 0.260 197 G HA3 -0.219 3.748 3.960 0.011 0.000 0.260 197 G C 0.073 175.096 174.900 0.205 0.000 0.976 197 G CA 0.110 45.335 45.100 0.208 0.000 0.655 197 G HN 0.787 nan 8.290 nan 0.000 0.533 198 V N 1.478 121.518 119.914 0.210 0.000 2.385 198 V HA 0.546 4.673 4.120 0.011 0.000 0.269 198 V C -0.268 175.941 176.094 0.191 0.000 1.043 198 V CA -0.421 61.978 62.300 0.165 0.000 0.906 198 V CB 1.498 33.413 31.823 0.153 0.000 0.995 198 V HN 0.257 nan 8.190 nan 0.000 0.467 199 D N 5.322 125.805 120.400 0.139 0.000 2.433 199 D HA 0.553 5.200 4.640 0.011 0.000 0.236 199 D C -2.593 173.687 176.300 -0.034 0.000 1.026 199 D CA -1.456 52.639 54.000 0.159 0.000 0.884 199 D CB 2.231 43.182 40.800 0.253 0.000 1.384 199 D HN 0.268 nan 8.370 nan 0.000 0.477 200 P HA 0.271 nan 4.420 nan 0.000 0.274 200 P C -0.214 176.963 177.300 -0.206 0.000 1.231 200 P CA -0.354 62.507 63.100 -0.398 0.000 0.790 200 P CB 0.870 32.029 31.700 -0.901 0.000 0.951 201 R N 1.049 121.452 120.500 -0.162 0.000 2.528 201 R HA 0.125 4.471 4.340 0.011 0.000 0.271 201 R C 1.668 177.996 176.300 0.046 0.000 1.056 201 R CA -0.511 55.559 56.100 -0.049 0.000 1.117 201 R CB 0.285 30.517 30.300 -0.113 0.000 1.085 201 R HN 0.580 nan 8.270 nan 0.000 0.530 202 Q N 1.977 121.800 119.800 0.039 0.000 2.082 202 Q HA -0.302 4.045 4.340 0.011 0.000 0.211 202 Q C 1.520 177.542 176.000 0.038 0.000 1.002 202 Q CA 2.439 58.212 55.803 -0.050 0.000 0.868 202 Q CB -0.036 28.355 28.738 -0.578 0.000 0.931 202 Q HN 0.692 nan 8.270 nan 0.000 0.414 203 E N 0.553 120.724 120.200 -0.048 0.000 2.160 203 E HA -0.250 4.107 4.350 0.011 0.000 0.195 203 E C 1.757 178.352 176.600 -0.008 0.000 0.991 203 E CA 1.817 58.201 56.400 -0.027 0.000 0.810 203 E CB -0.472 29.181 29.700 -0.078 0.000 0.742 203 E HN 0.704 nan 8.360 nan 0.000 0.466 204 Q N -0.532 119.204 119.800 -0.107 0.000 2.187 204 Q HA -0.032 4.315 4.340 0.011 0.000 0.199 204 Q C 2.001 178.130 176.000 0.216 0.000 0.957 204 Q CA 1.101 56.781 55.803 -0.206 0.000 0.857 204 Q CB -0.287 28.097 28.738 -0.590 0.000 0.929 204 Q HN 0.363 nan 8.270 nan 0.000 0.453 205 W N 1.816 123.238 121.300 0.202 0.000 2.358 205 W HA -0.118 4.549 4.660 0.011 0.000 0.303 205 W C 2.164 178.878 176.519 0.326 0.000 1.208 205 W CA 0.565 58.130 57.345 0.365 0.000 1.274 205 W CB 0.200 29.937 29.460 0.461 0.000 1.138 205 W HN 0.007 nan 8.180 nan 0.000 0.515 206 K N 0.338 120.997 120.400 0.432 0.000 2.103 206 K HA -0.198 4.129 4.320 0.011 0.000 0.207 206 K C 1.568 178.329 176.600 0.268 0.000 1.048 206 K CA 1.563 57.993 56.287 0.239 0.000 0.930 206 K CB -0.303 32.309 32.500 0.186 0.000 0.716 206 K HN 0.376 nan 8.250 nan 0.000 0.444 207 E N 0.719 121.092 120.200 0.288 0.000 2.072 207 E HA -0.105 4.252 4.350 0.011 0.000 0.190 207 E C 2.173 178.914 176.600 0.236 0.000 0.982 207 E CA 0.619 57.179 56.400 0.267 0.000 0.803 207 E CB -0.087 29.836 29.700 0.371 0.000 0.755 207 E HN 0.172 nan 8.360 nan 0.000 0.453 208 L N 1.021 122.444 121.223 0.332 0.000 2.042 208 L HA -0.211 4.135 4.340 0.011 0.000 0.210 208 L C 2.598 179.573 176.870 0.174 0.000 1.076 208 L CA 1.219 56.237 54.840 0.297 0.000 0.749 208 L CB -0.506 41.839 42.059 0.477 0.000 0.893 208 L HN 0.120 nan 8.230 nan 0.000 0.432 209 A N -0.011 122.853 122.820 0.074 0.000 1.892 209 A HA -0.298 4.029 4.320 0.011 0.000 0.218 209 A C 2.568 180.008 177.584 -0.240 0.000 1.188 209 A CA 2.415 54.157 52.037 -0.490 0.000 0.631 209 A CB -1.014 17.722 19.000 -0.440 0.000 0.822 209 A HN 0.526 nan 8.150 nan 0.000 0.447 210 S N -0.407 115.259 115.700 -0.057 0.000 2.359 210 S HA -0.153 4.323 4.470 0.011 0.000 0.224 210 S C 1.811 176.389 174.600 -0.036 0.000 1.035 210 S CA 1.805 59.988 58.200 -0.029 0.000 1.018 210 S CB -0.989 62.224 63.200 0.021 0.000 0.876 210 S HN 0.318 nan 8.310 nan 0.000 0.448 211 V N 1.502 121.404 119.914 -0.021 0.000 2.358 211 V HA -0.097 4.029 4.120 0.011 0.000 0.246 211 V C 2.730 178.796 176.094 -0.047 0.000 1.047 211 V CA 1.615 63.894 62.300 -0.035 0.000 1.035 211 V CB -0.810 30.987 31.823 -0.044 0.000 0.658 211 V HN 0.478 nan 8.190 nan 0.000 0.452 212 V N -0.153 119.735 119.914 -0.043 0.000 2.343 212 V HA -0.298 3.829 4.120 0.011 0.000 0.247 212 V C 2.446 178.518 176.094 -0.038 0.000 1.051 212 V CA 2.353 64.640 62.300 -0.022 0.000 1.036 212 V CB -0.623 31.232 31.823 0.053 0.000 0.654 212 V HN 0.540 nan 8.190 nan 0.000 0.451 213 K N 0.105 120.458 120.400 -0.078 0.000 2.026 213 K HA -0.228 4.098 4.320 0.011 0.000 0.208 213 K C 2.257 178.831 176.600 -0.044 0.000 1.048 213 K CA 1.722 57.970 56.287 -0.066 0.000 0.929 213 K CB -0.116 32.331 32.500 -0.089 0.000 0.713 213 K HN 0.401 nan 8.250 nan 0.000 0.439 214 K N -0.112 120.263 120.400 -0.042 0.000 2.057 214 K HA -0.078 4.248 4.320 0.011 0.000 0.207 214 K C 1.949 178.529 176.600 -0.033 0.000 1.049 214 K CA 1.067 57.333 56.287 -0.034 0.000 0.931 214 K CB 0.022 32.504 32.500 -0.031 0.000 0.714 214 K HN 0.020 nan 8.250 nan 0.000 0.440 215 R N 0.988 121.464 120.500 -0.039 0.000 2.323 215 R HA -0.010 4.337 4.340 0.011 0.000 0.198 215 R C 0.082 176.365 176.300 -0.029 0.000 0.988 215 R CA 0.099 56.175 56.100 -0.041 0.000 1.041 215 R CB -1.236 29.026 30.300 -0.062 0.000 0.926 215 R HN 0.462 nan 8.270 nan 0.000 0.476 216 N N 1.056 119.741 118.700 -0.025 0.000 2.688 216 N HA -0.204 4.543 4.740 0.011 0.000 0.258 216 N C -1.145 174.367 175.510 0.003 0.000 1.016 216 N CA 0.082 53.121 53.050 -0.019 0.000 0.747 216 N CB -0.822 37.645 38.487 -0.034 0.000 0.895 216 N HN 0.170 nan 8.380 nan 0.000 0.543 217 L N 1.043 122.277 121.223 0.019 0.000 2.352 217 L HA 0.522 4.869 4.340 0.011 0.000 0.269 217 L C 0.517 177.435 176.870 0.081 0.000 1.034 217 L CA -1.105 53.764 54.840 0.048 0.000 0.806 217 L CB 1.196 43.257 42.059 0.004 0.000 1.244 217 L HN 0.156 nan 8.230 nan 0.000 0.447 218 L N 2.329 123.603 121.223 0.084 0.000 2.261 218 L HA 0.522 4.868 4.340 0.011 0.000 0.289 218 L C 0.124 177.027 176.870 0.055 0.000 1.059 218 L CA 0.082 54.949 54.840 0.044 0.000 0.816 218 L CB 0.683 42.650 42.059 -0.155 0.000 1.191 218 L HN 0.652 nan 8.230 nan 0.000 0.431 219 A N 5.011 127.913 122.820 0.136 0.000 2.309 219 A HA 0.332 4.659 4.320 0.011 0.000 0.290 219 A C -1.205 176.486 177.584 0.178 0.000 1.206 219 A CA -0.312 51.807 52.037 0.136 0.000 0.850 219 A CB 0.003 19.160 19.000 0.260 0.000 1.118 219 A HN 0.648 nan 8.150 nan 0.000 0.523 220 Y N 3.518 123.798 120.300 -0.034 0.000 2.417 220 Y HA 0.528 5.085 4.550 0.011 0.000 0.336 220 Y C -1.247 174.633 175.900 -0.034 0.000 0.961 220 Y CA -1.864 56.271 58.100 0.058 0.000 1.215 220 Y CB 0.193 38.699 38.460 0.076 0.000 1.120 220 Y HN 0.552 nan 8.280 nan 0.000 0.499 221 F N 4.189 124.368 119.950 0.382 0.000 2.410 221 F HA 0.204 4.738 4.527 0.011 0.000 0.348 221 F C 0.451 176.373 175.800 0.203 0.000 1.106 221 F CA -0.178 57.930 58.000 0.180 0.000 1.163 221 F CB 0.775 39.791 39.000 0.027 0.000 1.129 221 F HN 0.379 nan 8.300 nan 0.000 0.516 222 D N 5.352 125.877 120.400 0.209 0.000 2.454 222 D HA 0.172 4.818 4.640 0.011 0.000 0.225 222 D C -0.857 175.503 176.300 0.099 0.000 1.081 222 D CA -0.314 53.734 54.000 0.081 0.000 0.864 222 D CB 0.781 41.511 40.800 -0.117 0.000 1.040 222 D HN 0.506 nan 8.370 nan 0.000 0.517 223 M N 3.830 123.477 119.600 0.079 0.000 2.628 223 M HA 0.432 4.918 4.480 0.011 0.000 0.327 223 M C 0.106 176.324 176.300 -0.137 0.000 1.223 223 M CA -0.484 54.829 55.300 0.021 0.000 1.221 223 M CB 0.823 33.433 32.600 0.016 0.000 1.202 223 M HN 0.398 nan 8.290 nan 0.000 0.473 224 A N 2.851 125.509 122.820 -0.270 0.000 2.195 224 A HA 0.122 4.449 4.320 0.011 0.000 0.210 224 A C 0.133 177.154 177.584 -0.938 0.000 1.165 224 A CA 0.501 52.129 52.037 -0.681 0.000 0.806 224 A CB -0.029 18.385 19.000 -0.976 0.000 0.847 224 A HN 0.839 nan 8.150 nan 0.000 0.482 225 Y N -0.312 119.974 120.300 -0.023 0.000 2.698 225 Y HA 0.307 4.863 4.550 0.011 0.000 0.261 225 Y C 0.559 176.527 175.900 0.112 0.000 1.104 225 Y CA -0.869 57.264 58.100 0.055 0.000 1.145 225 Y CB -0.231 38.334 38.460 0.176 0.000 1.191 225 Y HN 0.340 nan 8.280 nan 0.000 0.564 226 Q N 1.138 120.997 119.800 0.099 0.000 2.244 226 Q HA 0.314 4.661 4.340 0.011 0.000 0.278 226 Q C 1.254 177.330 176.000 0.127 0.000 1.093 226 Q CA 1.428 57.286 55.803 0.092 0.000 0.916 226 Q CB 0.164 28.910 28.738 0.013 0.000 1.159 226 Q HN 0.820 nan 8.270 nan 0.000 0.384 227 G N 3.912 112.775 108.800 0.105 0.000 2.299 227 G HA2 -0.362 3.604 3.960 0.011 0.000 0.237 227 G HA3 -0.362 3.604 3.960 0.011 0.000 0.237 227 G C 0.243 175.185 174.900 0.069 0.000 1.027 227 G CA 0.296 45.409 45.100 0.021 0.000 0.619 227 G HN 0.711 nan 8.290 nan 0.000 0.513 228 F N 2.286 122.251 119.950 0.025 0.000 2.512 228 F HA 0.572 5.106 4.527 0.012 0.000 0.296 228 F C 2.392 178.219 175.800 0.045 0.000 1.110 228 F CA 1.623 59.647 58.000 0.040 0.000 1.446 228 F CB -0.118 38.952 39.000 0.116 0.000 1.092 228 F HN 0.349 nan 8.300 nan 0.000 0.554 229 A N -0.211 122.726 122.820 0.195 0.000 1.840 229 A HA -0.096 4.230 4.320 0.011 0.000 0.214 229 A C 2.213 179.779 177.584 -0.030 0.000 1.198 229 A CA 1.764 53.854 52.037 0.089 0.000 0.608 229 A CB -1.155 17.960 19.000 0.191 0.000 0.839 229 A HN 0.409 nan 8.150 nan 0.000 0.443 230 S N -2.983 112.713 115.700 -0.007 0.000 2.559 230 S HA 0.429 4.906 4.470 0.011 0.000 0.226 230 S C 1.320 175.880 174.600 -0.067 0.000 1.000 230 S CA 1.107 59.288 58.200 -0.032 0.000 0.948 230 S CB 0.382 63.586 63.200 0.006 0.000 0.870 230 S HN 2.003 nan 8.310 nan 0.000 0.497 231 G N 1.059 109.804 108.800 -0.092 0.000 2.199 231 G HA2 -0.212 3.755 3.960 0.011 0.000 0.254 231 G HA3 -0.212 3.755 3.960 0.011 0.000 0.254 231 G C -0.288 174.543 174.900 -0.116 0.000 0.982 231 G CA 0.270 45.297 45.100 -0.121 0.000 0.632 231 G HN 0.660 nan 8.290 nan 0.000 0.529 232 D N 0.563 120.917 120.400 -0.077 0.000 2.481 232 D HA 0.443 5.090 4.640 0.011 0.000 0.246 232 D C 2.022 178.295 176.300 -0.045 0.000 1.109 232 D CA -0.224 53.736 54.000 -0.068 0.000 0.845 232 D CB 0.822 41.598 40.800 -0.040 0.000 1.160 232 D HN 0.438 nan 8.370 nan 0.000 0.534 233 I N 1.871 122.397 120.570 -0.074 0.000 2.286 233 I HA -0.193 3.984 4.170 0.011 0.000 0.248 233 I C 1.174 177.289 176.117 -0.004 0.000 1.115 233 I CA 0.806 62.083 61.300 -0.038 0.000 1.392 233 I CB -0.141 37.831 38.000 -0.046 0.000 1.065 233 I HN 0.134 nan 8.210 nan 0.000 0.418 234 N N 1.469 120.168 118.700 -0.001 0.000 2.171 234 N HA -0.171 4.576 4.740 0.011 0.000 0.184 234 N C 2.059 177.615 175.510 0.077 0.000 1.021 234 N CA 1.408 54.473 53.050 0.024 0.000 0.854 234 N CB -0.454 38.047 38.487 0.023 0.000 0.994 234 N HN 0.486 nan 8.380 nan 0.000 0.426 235 R N 1.136 121.676 120.500 0.066 0.000 2.096 235 R HA -0.096 4.251 4.340 0.011 0.000 0.235 235 R C 0.729 177.103 176.300 0.124 0.000 1.127 235 R CA 1.429 57.583 56.100 0.090 0.000 0.968 235 R CB 0.069 30.389 30.300 0.033 0.000 0.861 235 R HN 0.072 nan 8.270 nan 0.000 0.440 236 D N -0.011 120.443 120.400 0.089 0.000 2.224 236 D HA -0.065 4.581 4.640 0.011 0.000 0.205 236 D C 1.185 177.530 176.300 0.075 0.000 0.965 236 D CA 1.237 55.300 54.000 0.106 0.000 0.852 236 D CB 0.096 40.958 40.800 0.102 0.000 0.947 236 D HN 0.370 nan 8.370 nan 0.000 0.494 237 A N -0.699 122.140 122.820 0.032 0.000 2.275 237 A HA 0.073 4.399 4.320 0.011 0.000 0.212 237 A C 1.708 179.225 177.584 -0.112 0.000 1.201 237 A CA -0.341 51.654 52.037 -0.070 0.000 0.843 237 A CB -0.729 18.215 19.000 -0.092 0.000 0.873 237 A HN 0.223 nan 8.150 nan 0.000 0.492 238 W N 1.020 122.233 121.300 -0.147 0.000 2.298 238 W HA -0.357 4.310 4.660 0.011 0.000 0.328 238 W C 2.398 178.769 176.519 -0.247 0.000 1.259 238 W CA 3.254 60.512 57.345 -0.144 0.000 1.251 238 W CB -0.320 29.092 29.460 -0.080 0.000 1.161 238 W HN 0.360 nan 8.180 nan 0.000 0.466 239 A N -0.217 122.436 122.820 -0.277 0.000 1.908 239 A HA -0.236 4.090 4.320 0.011 0.000 0.218 239 A C 1.903 178.977 177.584 -0.851 0.000 1.181 239 A CA 2.037 53.594 52.037 -0.800 0.000 0.627 239 A CB -1.310 16.557 19.000 -1.888 0.000 0.818 239 A HN 0.507 nan 8.150 nan 0.000 0.445 240 L N -0.090 120.571 121.223 -0.937 0.000 1.976 240 L HA -0.136 4.211 4.340 0.011 0.000 0.209 240 L C 2.316 178.791 176.870 -0.658 0.000 1.071 240 L CA 2.250 56.383 54.840 -1.179 0.000 0.746 240 L CB -0.893 40.645 42.059 -0.869 0.000 0.890 240 L HN 0.364 nan 8.230 nan 0.000 0.432 241 R N -1.558 118.640 120.500 -0.503 0.000 2.152 241 R HA -0.208 4.138 4.340 0.011 0.000 0.232 241 R C 2.301 178.374 176.300 -0.379 0.000 1.117 241 R CA 1.452 57.321 56.100 -0.387 0.000 0.981 241 R CB -0.625 29.460 30.300 -0.358 0.000 0.870 241 R HN 0.646 nan 8.270 nan 0.000 0.451 242 H N -0.389 118.319 119.070 -0.603 0.000 2.363 242 H HA -0.065 4.497 4.556 0.011 0.000 0.301 242 H C 1.490 176.728 175.328 -0.151 0.000 1.074 242 H CA 1.482 57.209 56.048 -0.535 0.000 1.354 242 H CB 0.043 29.203 29.762 -1.003 0.000 1.397 242 H HN 0.016 nan 8.280 nan 0.000 0.516 243 F N 0.710 120.521 119.950 -0.232 0.000 2.069 243 F HA -0.175 4.359 4.527 0.011 0.000 0.298 243 F C 2.423 178.132 175.800 -0.153 0.000 1.113 243 F CA 1.435 59.383 58.000 -0.088 0.000 1.214 243 F CB -0.762 38.288 39.000 0.083 0.000 0.978 243 F HN 0.211 nan 8.300 nan 0.000 0.474 244 I N -0.395 120.176 120.570 0.001 0.000 2.264 244 I HA -0.299 3.878 4.170 0.011 0.000 0.248 244 I C 2.447 178.500 176.117 -0.106 0.000 1.111 244 I CA 1.608 62.875 61.300 -0.055 0.000 1.382 244 I CB -0.530 37.414 38.000 -0.093 0.000 1.060 244 I HN 0.224 nan 8.210 nan 0.000 0.418 245 E N 0.543 120.636 120.200 -0.179 0.000 2.106 245 E HA -0.222 4.134 4.350 0.011 0.000 0.192 245 E C 1.936 178.409 176.600 -0.212 0.000 0.984 245 E CA 0.843 57.123 56.400 -0.201 0.000 0.806 245 E CB 0.171 29.704 29.700 -0.278 0.000 0.750 245 E HN 0.419 nan 8.360 nan 0.000 0.458 246 Q N -0.804 118.827 119.800 -0.283 0.000 2.482 246 Q HA 0.004 4.351 4.340 0.011 0.000 0.209 246 Q C 1.035 176.949 176.000 -0.144 0.000 0.961 246 Q CA 0.921 56.572 55.803 -0.254 0.000 0.945 246 Q CB 0.811 29.349 28.738 -0.334 0.000 1.012 246 Q HN 0.470 nan 8.270 nan 0.000 0.515 247 G N 1.207 109.944 108.800 -0.104 0.000 2.137 247 G HA2 -0.255 3.712 3.960 0.011 0.000 0.237 247 G HA3 -0.255 3.712 3.960 0.011 0.000 0.237 247 G C 0.038 174.921 174.900 -0.029 0.000 1.002 247 G CA -0.081 44.984 45.100 -0.058 0.000 0.702 247 G HN 0.332 nan 8.290 nan 0.000 0.515 248 I N 1.200 121.763 120.570 -0.010 0.000 2.315 248 I HA 0.264 4.441 4.170 0.011 0.000 0.291 248 I C -0.556 175.615 176.117 0.091 0.000 1.006 248 I CA -0.716 60.616 61.300 0.054 0.000 1.265 248 I CB 1.122 39.181 38.000 0.099 0.000 1.387 248 I HN -0.105 nan 8.210 nan 0.000 0.475 249 D N 7.089 127.537 120.400 0.080 0.000 2.393 249 D HA 0.207 4.853 4.640 0.011 0.000 0.232 249 D C 0.221 176.586 176.300 0.109 0.000 1.192 249 D CA -0.001 54.044 54.000 0.075 0.000 0.882 249 D CB 1.028 41.864 40.800 0.060 0.000 1.038 249 D HN 0.267 nan 8.370 nan 0.000 0.499 250 V N 0.612 120.602 119.914 0.126 0.000 3.556 250 V HA 0.680 4.807 4.120 0.011 0.000 0.292 250 V C 0.396 176.529 176.094 0.064 0.000 1.030 250 V CA -0.707 61.697 62.300 0.174 0.000 1.009 250 V CB 1.470 33.461 31.823 0.280 0.000 1.242 250 V HN 0.221 nan 8.190 nan 0.000 0.431 251 V N 0.146 120.092 119.914 0.053 0.000 2.876 251 V HA 0.918 5.045 4.120 0.011 0.000 0.312 251 V C -0.951 175.159 176.094 0.026 0.000 1.085 251 V CA -0.583 61.645 62.300 -0.121 0.000 0.945 251 V CB 1.428 33.130 31.823 -0.201 0.000 1.017 251 V HN 1.544 nan 8.190 nan 0.000 0.428 252 L N 2.819 124.021 121.223 -0.036 0.000 2.465 252 L HA 0.909 5.256 4.340 0.011 0.000 0.257 252 L C -0.769 176.311 176.870 0.350 0.000 0.988 252 L CA -0.000 54.979 54.840 0.232 0.000 0.827 252 L CB 2.215 44.313 42.059 0.065 0.000 1.397 252 L HN 1.030 nan 8.230 nan 0.000 0.410 253 S N 2.052 118.013 115.700 0.436 0.000 2.519 253 S HA 0.703 5.179 4.470 0.011 0.000 0.309 253 S C -1.106 173.584 174.600 0.150 0.000 1.100 253 S CA -0.453 57.969 58.200 0.369 0.000 1.059 253 S CB 1.039 64.478 63.200 0.398 0.000 1.008 253 S HN 0.758 nan 8.310 nan 0.000 0.478 254 Q N 1.834 121.685 119.800 0.086 0.000 2.345 254 Q HA 0.654 5.000 4.340 0.011 0.000 0.268 254 Q C -1.116 174.837 176.000 -0.078 0.000 1.054 254 Q CA -0.753 55.011 55.803 -0.065 0.000 0.835 254 Q CB 2.175 30.833 28.738 -0.134 0.000 1.339 254 Q HN 0.577 nan 8.270 nan 0.000 0.447 255 S N 0.670 116.219 115.700 -0.251 0.000 2.536 255 S HA 0.489 4.966 4.470 0.011 0.000 0.287 255 S C -1.286 173.073 174.600 -0.403 0.000 1.101 255 S CA -0.337 57.723 58.200 -0.234 0.000 0.950 255 S CB 0.638 63.664 63.200 -0.290 0.000 1.056 255 S HN 0.658 nan 8.310 nan 0.000 0.481 256 Y N 2.588 122.814 120.300 -0.124 0.000 2.612 256 Y HA 0.390 4.947 4.550 0.011 0.000 0.250 256 Y C 1.881 177.630 175.900 -0.252 0.000 1.175 256 Y CA 0.170 58.190 58.100 -0.133 0.000 1.205 256 Y CB 0.042 38.453 38.460 -0.082 0.000 1.201 256 Y HN 0.816 nan 8.280 nan 0.000 0.532 257 A N 0.649 123.321 122.820 -0.247 0.000 1.859 257 A HA -0.249 4.077 4.320 0.011 0.000 0.217 257 A C 2.044 179.108 177.584 -0.867 0.000 1.198 257 A CA 2.218 53.944 52.037 -0.518 0.000 0.629 257 A CB -0.220 18.532 19.000 -0.414 0.000 0.830 257 A HN 0.270 nan 8.150 nan 0.000 0.446 258 K N 0.115 120.136 120.400 -0.632 0.000 2.044 258 K HA -0.075 4.252 4.320 0.011 0.000 0.204 258 K C 1.870 178.294 176.600 -0.294 0.000 1.045 258 K CA 1.349 57.269 56.287 -0.612 0.000 0.951 258 K CB -0.338 31.645 32.500 -0.862 0.000 0.738 258 K HN 0.704 nan 8.250 nan 0.000 0.443 259 N N 0.174 118.809 118.700 -0.109 0.000 2.289 259 N HA -0.160 4.587 4.740 0.011 0.000 0.184 259 N C 1.212 176.979 175.510 0.428 0.000 1.016 259 N CA 1.556 54.756 53.050 0.250 0.000 0.872 259 N CB -0.073 38.607 38.487 0.321 0.000 0.973 259 N HN 0.208 nan 8.380 nan 0.000 0.433 260 M N -1.719 117.993 119.600 0.186 0.000 2.306 260 M HA 0.282 4.768 4.480 0.011 0.000 0.292 260 M C 0.578 176.880 176.300 0.004 0.000 1.018 260 M CA 0.294 55.670 55.300 0.126 0.000 1.007 260 M CB 0.905 33.484 32.600 -0.035 0.000 1.510 260 M HN 0.282 nan 8.290 nan 0.000 0.537 261 G N 1.735 110.483 108.800 -0.088 0.000 2.225 261 G HA2 -0.250 3.717 3.960 0.011 0.000 0.267 261 G HA3 -0.250 3.717 3.960 0.011 0.000 0.267 261 G C 0.340 175.179 174.900 -0.100 0.000 1.024 261 G CA 0.010 45.057 45.100 -0.088 0.000 0.784 261 G HN 0.497 nan 8.290 nan 0.000 0.507 262 L N -0.623 120.467 121.223 -0.222 0.000 2.645 262 L HA 0.200 4.547 4.340 0.011 0.000 0.234 262 L C 2.336 179.152 176.870 -0.090 0.000 1.165 262 L CA -0.600 54.169 54.840 -0.118 0.000 0.944 262 L CB -0.517 41.475 42.059 -0.113 0.000 1.149 262 L HN 0.329 nan 8.230 nan 0.000 0.446 263 Y N 1.252 121.550 120.300 -0.004 0.000 1.782 263 Y HA -0.415 4.142 4.550 0.011 0.000 0.187 263 Y C 2.488 178.380 175.900 -0.012 0.000 1.078 263 Y CA 2.090 60.188 58.100 -0.004 0.000 0.905 263 Y CB -1.394 37.076 38.460 0.016 0.000 0.749 263 Y HN 0.270 nan 8.280 nan 0.000 0.580 264 G N -1.039 107.874 108.800 0.188 0.000 2.598 264 G HA2 -0.116 3.851 3.960 0.011 0.000 0.215 264 G HA3 -0.116 3.851 3.960 0.011 0.000 0.215 264 G C 1.323 176.237 174.900 0.022 0.000 1.131 264 G CA 0.762 45.912 45.100 0.084 0.000 0.785 264 G HN 0.397 nan 8.290 nan 0.000 0.539 265 E N 0.417 120.615 120.200 -0.003 0.000 2.299 265 E HA -0.013 4.344 4.350 0.011 0.000 0.193 265 E C 0.453 177.005 176.600 -0.080 0.000 0.998 265 E CA 0.073 56.441 56.400 -0.053 0.000 0.851 265 E CB 0.110 29.762 29.700 -0.080 0.000 0.795 265 E HN 0.198 nan 8.360 nan 0.000 0.492 266 R N -0.558 119.903 120.500 -0.066 0.000 3.076 266 R HA -0.138 4.209 4.340 0.011 0.000 0.261 266 R C -0.564 175.674 176.300 -0.103 0.000 0.930 266 R CA 0.768 56.826 56.100 -0.071 0.000 0.649 266 R CB -3.032 27.224 30.300 -0.073 0.000 1.350 266 R HN 0.147 nan 8.270 nan 0.000 0.453 267 A N 0.562 123.329 122.820 -0.090 0.000 2.258 267 A HA 0.813 5.139 4.320 0.011 0.000 0.316 267 A C 0.720 178.424 177.584 0.200 0.000 1.279 267 A CA 0.398 52.365 52.037 -0.117 0.000 0.876 267 A CB 1.549 20.376 19.000 -0.289 0.000 1.170 267 A HN 0.758 nan 8.150 nan 0.000 0.520 268 G N -0.055 108.914 108.800 0.283 0.000 2.687 268 G HA2 0.879 4.846 3.960 0.011 0.000 0.291 268 G HA3 0.879 4.846 3.960 0.011 0.000 0.291 268 G C -1.026 174.175 174.900 0.500 0.000 1.420 268 G CA 0.029 45.371 45.100 0.404 0.000 0.796 268 G HN 1.867 nan 8.290 nan 0.000 0.485 269 A N -0.974 122.059 122.820 0.355 0.000 2.589 269 A HA 0.699 5.026 4.320 0.011 0.000 0.296 269 A C -2.169 175.582 177.584 0.278 0.000 1.062 269 A CA -0.535 51.675 52.037 0.289 0.000 0.686 269 A CB 1.674 20.762 19.000 0.146 0.000 1.282 269 A HN 1.645 nan 8.150 nan 0.000 0.404 270 F N 1.481 121.490 119.950 0.098 0.000 2.482 270 F HA 0.785 5.318 4.527 0.011 0.000 0.331 270 F C -0.194 175.620 175.800 0.024 0.000 1.115 270 F CA -0.221 57.819 58.000 0.067 0.000 0.955 270 F CB 2.122 41.156 39.000 0.058 0.000 1.136 270 F HN 0.511 nan 8.300 nan 0.000 0.452 271 T N 5.333 119.449 114.554 -0.730 0.000 2.893 271 T HA 0.656 5.013 4.350 0.011 0.000 0.293 271 T C -1.308 172.908 174.700 -0.805 0.000 1.027 271 T CA -0.616 61.145 62.100 -0.564 0.000 0.988 271 T CB 1.877 70.607 68.868 -0.229 0.000 1.043 271 T HN 0.350 nan 8.240 nan 0.000 0.461 272 V N 3.775 123.377 119.914 -0.520 0.000 2.487 272 V HA 0.465 4.592 4.120 0.011 0.000 0.298 272 V C -0.562 175.455 176.094 -0.127 0.000 1.028 272 V CA -0.998 61.088 62.300 -0.357 0.000 0.860 272 V CB 1.668 33.293 31.823 -0.330 0.000 0.991 272 V HN 0.730 nan 8.190 nan 0.000 0.427 273 I N 3.747 124.280 120.570 -0.061 0.000 2.325 273 I HA 0.356 4.533 4.170 0.011 0.000 0.291 273 I C 0.346 176.474 176.117 0.018 0.000 1.019 273 I CA 0.187 61.490 61.300 0.005 0.000 1.302 273 I CB 0.850 38.857 38.000 0.012 0.000 1.401 273 I HN 0.640 nan 8.210 nan 0.000 0.485 274 C N 5.599 124.908 119.300 0.016 0.000 2.423 274 C HA 0.387 4.854 4.460 0.011 0.000 0.378 274 C C 2.209 177.208 174.990 0.015 0.000 1.244 274 C CA -0.649 58.379 59.018 0.016 0.000 1.978 274 C CB 1.927 29.659 27.740 -0.014 0.000 2.252 274 C HN 0.891 nan 8.230 nan 0.000 0.526 275 R N 0.646 121.155 120.500 0.015 0.000 2.073 275 R HA -0.026 4.321 4.340 0.011 0.000 0.229 275 R C -0.056 176.241 176.300 -0.005 0.000 1.120 275 R CA 2.233 58.338 56.100 0.009 0.000 0.967 275 R CB 0.027 30.335 30.300 0.012 0.000 0.862 275 R HN 0.957 nan 8.270 nan 0.000 0.436 276 D N -3.384 117.006 120.400 -0.016 0.000 2.759 276 D HA 0.227 4.874 4.640 0.011 0.000 0.321 276 D C 0.077 176.343 176.300 -0.058 0.000 1.267 276 D CA -0.113 53.868 54.000 -0.032 0.000 0.933 276 D CB 0.388 41.172 40.800 -0.027 0.000 1.431 276 D HN -0.068 nan 8.370 nan 0.000 0.504 277 A N -0.434 122.342 122.820 -0.073 0.000 1.933 277 A HA -0.174 4.153 4.320 0.011 0.000 0.218 277 A C 1.813 179.342 177.584 -0.092 0.000 1.175 277 A CA 1.812 53.785 52.037 -0.106 0.000 0.628 277 A CB -0.887 18.053 19.000 -0.100 0.000 0.814 277 A HN 0.610 nan 8.150 nan 0.000 0.444 278 E N 0.044 120.205 120.200 -0.064 0.000 2.031 278 E HA -0.246 4.110 4.350 0.011 0.000 0.193 278 E C 1.975 178.546 176.600 -0.048 0.000 0.994 278 E CA 1.704 58.074 56.400 -0.051 0.000 0.800 278 E CB -0.237 29.441 29.700 -0.037 0.000 0.752 278 E HN 0.779 nan 8.360 nan 0.000 0.447 279 E N -0.297 119.879 120.200 -0.040 0.000 2.150 279 E HA -0.118 4.239 4.350 0.011 0.000 0.193 279 E C 1.900 178.470 176.600 -0.049 0.000 0.985 279 E CA 0.852 57.234 56.400 -0.030 0.000 0.814 279 E CB -0.080 29.614 29.700 -0.009 0.000 0.752 279 E HN 0.274 nan 8.360 nan 0.000 0.466 280 A N 0.997 123.770 122.820 -0.078 0.000 1.908 280 A HA -0.198 4.129 4.320 0.011 0.000 0.218 280 A C 2.100 179.611 177.584 -0.123 0.000 1.181 280 A CA 1.659 53.624 52.037 -0.119 0.000 0.627 280 A CB -0.326 18.566 19.000 -0.180 0.000 0.818 280 A HN 0.029 nan 8.150 nan 0.000 0.445 281 K N -0.198 120.138 120.400 -0.106 0.000 2.148 281 K HA 0.028 4.355 4.320 0.011 0.000 0.204 281 K C 2.156 178.715 176.600 -0.069 0.000 1.050 281 K CA 1.153 57.386 56.287 -0.090 0.000 0.942 281 K CB -0.273 32.180 32.500 -0.079 0.000 0.724 281 K HN 0.507 nan 8.250 nan 0.000 0.446 282 R N -0.513 119.951 120.500 -0.060 0.000 2.066 282 R HA -0.048 4.299 4.340 0.011 0.000 0.232 282 R C 2.144 178.404 176.300 -0.067 0.000 1.131 282 R CA 1.375 57.444 56.100 -0.052 0.000 0.955 282 R CB -0.483 29.791 30.300 -0.042 0.000 0.851 282 R HN -0.033 nan 8.270 nan 0.000 0.432 283 V N 1.365 121.238 119.914 -0.068 0.000 2.295 283 V HA -0.276 3.850 4.120 0.011 0.000 0.246 283 V C 2.365 178.393 176.094 -0.111 0.000 1.049 283 V CA 2.153 64.409 62.300 -0.073 0.000 1.024 283 V CB -0.542 31.247 31.823 -0.057 0.000 0.648 283 V HN 0.443 nan 8.190 nan 0.000 0.447 284 E N 0.741 120.876 120.200 -0.109 0.000 2.110 284 E HA -0.253 4.104 4.350 0.011 0.000 0.193 284 E C 2.348 178.918 176.600 -0.051 0.000 0.988 284 E CA 1.668 58.013 56.400 -0.092 0.000 0.804 284 E CB -0.214 29.430 29.700 -0.093 0.000 0.745 284 E HN 0.705 nan 8.360 nan 0.000 0.458 285 S N 0.146 115.821 115.700 -0.042 0.000 2.359 285 S HA -0.221 4.256 4.470 0.011 0.000 0.224 285 S C 2.026 176.633 174.600 0.011 0.000 1.035 285 S CA 1.178 59.368 58.200 -0.017 0.000 1.018 285 S CB -0.290 62.899 63.200 -0.017 0.000 0.876 285 S HN 0.259 nan 8.310 nan 0.000 0.448 286 Q N 0.964 120.771 119.800 0.012 0.000 2.167 286 Q HA 0.191 4.537 4.340 0.011 0.000 0.202 286 Q C 2.339 178.449 176.000 0.182 0.000 0.970 286 Q CA 0.957 56.813 55.803 0.088 0.000 0.855 286 Q CB -0.610 28.082 28.738 -0.077 0.000 0.911 286 Q HN 0.600 nan 8.270 nan 0.000 0.438 287 L N 0.281 121.559 121.223 0.093 0.000 2.093 287 L HA -0.167 4.180 4.340 0.011 0.000 0.208 287 L C 2.303 179.204 176.870 0.053 0.000 1.085 287 L CA 1.073 55.957 54.840 0.073 0.000 0.755 287 L CB -0.180 41.847 42.059 -0.053 0.000 0.904 287 L HN 0.144 nan 8.230 nan 0.000 0.435 288 K N 0.200 120.615 120.400 0.025 0.000 2.057 288 K HA -0.132 4.194 4.320 0.011 0.000 0.207 288 K C 2.014 178.612 176.600 -0.004 0.000 1.049 288 K CA 1.287 57.573 56.287 -0.002 0.000 0.931 288 K CB -0.159 32.336 32.500 -0.008 0.000 0.714 288 K HN 0.215 nan 8.250 nan 0.000 0.440 289 I N 0.898 121.490 120.570 0.036 0.000 2.454 289 I HA -0.249 3.928 4.170 0.011 0.000 0.254 289 I C 2.163 178.307 176.117 0.046 0.000 1.156 289 I CA 0.656 61.984 61.300 0.046 0.000 1.433 289 I CB -0.010 38.044 38.000 0.089 0.000 1.082 289 I HN 0.135 nan 8.210 nan 0.000 0.432 290 L N 0.218 121.487 121.223 0.076 0.000 2.162 290 L HA -0.003 4.344 4.340 0.011 0.000 0.205 290 L C 2.151 179.001 176.870 -0.034 0.000 1.086 290 L CA 1.561 56.443 54.840 0.070 0.000 0.778 290 L CB -0.054 42.116 42.059 0.184 0.000 0.928 290 L HN 0.057 nan 8.230 nan 0.000 0.446 291 I N -1.109 119.397 120.570 -0.108 0.000 2.406 291 I HA -0.166 4.011 4.170 0.011 0.000 0.249 291 I C 2.605 178.482 176.117 -0.400 0.000 1.122 291 I CA 0.585 61.688 61.300 -0.330 0.000 1.431 291 I CB -0.257 37.546 38.000 -0.330 0.000 1.087 291 I HN 0.207 nan 8.210 nan 0.000 0.424 292 R N 1.290 121.657 120.500 -0.222 0.000 2.115 292 R HA -0.201 4.145 4.340 0.011 0.000 0.239 292 R C -0.728 175.478 176.300 -0.155 0.000 1.133 292 R CA 2.288 58.282 56.100 -0.177 0.000 0.935 292 R CB -1.308 28.927 30.300 -0.108 0.000 0.853 292 R HN 0.239 nan 8.270 nan 0.000 0.433 293 P HA -0.027 nan 4.420 nan 0.000 0.242 293 P C 0.637 177.899 177.300 -0.062 0.000 1.197 293 P CA 1.140 64.199 63.100 -0.068 0.000 0.765 293 P CB 0.093 31.770 31.700 -0.039 0.000 0.936 294 M N -1.804 117.723 119.600 -0.123 0.000 2.398 294 M HA 0.072 4.558 4.480 0.011 0.000 0.261 294 M C 0.795 177.121 176.300 0.043 0.000 1.125 294 M CA 1.432 56.696 55.300 -0.060 0.000 1.183 294 M CB 0.179 32.725 32.600 -0.090 0.000 1.322 294 M HN -0.001 nan 8.290 nan 0.000 0.467 295 Y N -4.321 115.976 120.300 -0.004 0.000 3.024 295 Y HA 0.526 5.081 4.550 0.010 0.000 0.283 295 Y C 0.783 176.669 175.900 -0.022 0.000 1.040 295 Y CA -0.166 57.929 58.100 -0.008 0.000 1.283 295 Y CB -0.256 38.204 38.460 0.001 0.000 1.367 295 Y HN 0.128 nan 8.280 nan 0.000 0.589 296 S N 0.799 116.409 115.700 -0.151 0.000 2.260 296 S HA -0.340 4.136 4.470 0.011 0.000 0.243 296 S C -0.003 174.537 174.600 -0.101 0.000 1.065 296 S CA 2.231 60.351 58.200 -0.134 0.000 2.199 296 S CB -1.422 61.710 63.200 -0.114 0.000 1.307 296 S HN 1.005 nan 8.310 nan 0.000 0.497 297 N N 1.229 119.983 118.700 0.090 0.000 2.710 297 N HA 0.649 5.396 4.740 0.011 0.000 0.257 297 N C -3.521 172.189 175.510 0.333 0.000 1.327 297 N CA -1.519 51.631 53.050 0.167 0.000 0.861 297 N CB 1.408 39.924 38.487 0.048 0.000 1.532 297 N HN 0.258 nan 8.380 nan 0.000 0.499 298 P HA 0.396 nan 4.420 nan 0.000 0.279 298 P C -2.664 174.652 177.300 0.027 0.000 1.252 298 P CA -1.297 61.873 63.100 0.116 0.000 0.811 298 P CB 0.179 31.952 31.700 0.122 0.000 1.035 299 P HA 0.068 nan 4.420 nan 0.000 0.267 299 P C 1.049 178.295 177.300 -0.089 0.000 1.205 299 P CA 0.064 63.128 63.100 -0.060 0.000 0.765 299 P CB 0.451 32.098 31.700 -0.088 0.000 0.828 300 M N 1.981 121.539 119.600 -0.070 0.000 2.388 300 M HA -0.093 4.394 4.480 0.011 0.000 0.265 300 M C 1.309 177.528 176.300 -0.134 0.000 1.088 300 M CA 1.343 56.587 55.300 -0.093 0.000 1.134 300 M CB -0.748 31.823 32.600 -0.048 0.000 1.384 300 M HN 0.066 nan 8.290 nan 0.000 0.447 301 N N 1.368 119.995 118.700 -0.121 0.000 2.025 301 N HA -0.099 4.648 4.740 0.011 0.000 0.194 301 N C 1.934 177.340 175.510 -0.173 0.000 1.044 301 N CA 2.653 55.628 53.050 -0.123 0.000 0.851 301 N CB -0.723 37.710 38.487 -0.090 0.000 1.036 301 N HN 0.521 nan 8.380 nan 0.000 0.422 302 G N -0.343 108.331 108.800 -0.209 0.000 2.446 302 G HA2 -0.203 3.764 3.960 0.011 0.000 0.217 302 G HA3 -0.203 3.764 3.960 0.011 0.000 0.217 302 G C 1.573 176.216 174.900 -0.428 0.000 1.168 302 G CA 1.230 46.166 45.100 -0.273 0.000 0.771 302 G HN 0.518 nan 8.290 nan 0.000 0.551 303 A N 0.640 123.129 122.820 -0.552 0.000 1.902 303 A HA -0.021 4.306 4.320 0.011 0.000 0.217 303 A C 2.437 179.786 177.584 -0.392 0.000 1.181 303 A CA 1.685 53.230 52.037 -0.820 0.000 0.623 303 A CB -0.397 18.124 19.000 -0.798 0.000 0.818 303 A HN 0.367 nan 8.150 nan 0.000 0.443 304 R N -0.620 119.731 120.500 -0.248 0.000 2.080 304 R HA -0.100 4.247 4.340 0.011 0.000 0.236 304 R C 2.075 178.289 176.300 -0.145 0.000 1.137 304 R CA 1.796 57.808 56.100 -0.146 0.000 0.943 304 R CB -0.563 29.670 30.300 -0.112 0.000 0.846 304 R HN 0.579 nan 8.270 nan 0.000 0.431 305 I N 0.587 121.054 120.570 -0.171 0.000 2.127 305 I HA -0.300 3.876 4.170 0.011 0.000 0.241 305 I C 2.684 178.677 176.117 -0.208 0.000 1.075 305 I CA 1.406 62.606 61.300 -0.166 0.000 1.334 305 I CB -0.486 37.417 38.000 -0.161 0.000 1.040 305 I HN 0.229 nan 8.210 nan 0.000 0.405 306 A N -0.240 122.414 122.820 -0.277 0.000 1.865 306 A HA -0.284 4.043 4.320 0.011 0.000 0.217 306 A C 2.504 179.954 177.584 -0.223 0.000 1.191 306 A CA 2.456 54.288 52.037 -0.342 0.000 0.623 306 A CB -1.017 17.695 19.000 -0.481 0.000 0.826 306 A HN 0.405 nan 8.150 nan 0.000 0.444 307 S N -1.111 114.537 115.700 -0.087 0.000 2.382 307 S HA -0.129 4.348 4.470 0.011 0.000 0.228 307 S C 1.899 176.460 174.600 -0.065 0.000 1.027 307 S CA 1.500 59.684 58.200 -0.026 0.000 0.991 307 S CB -0.418 62.801 63.200 0.032 0.000 0.823 307 S HN 0.337 nan 8.310 nan 0.000 0.469 308 L N 1.695 122.868 121.223 -0.083 0.000 2.017 308 L HA 0.075 4.422 4.340 0.011 0.000 0.208 308 L C 2.130 178.956 176.870 -0.074 0.000 1.073 308 L CA 1.638 56.438 54.840 -0.067 0.000 0.745 308 L CB -0.984 41.035 42.059 -0.066 0.000 0.894 308 L HN 0.394 nan 8.230 nan 0.000 0.432 309 I N -1.159 119.338 120.570 -0.122 0.000 2.163 309 I HA -0.355 3.822 4.170 0.011 0.000 0.243 309 I C 2.322 178.369 176.117 -0.116 0.000 1.085 309 I CA 1.330 62.547 61.300 -0.137 0.000 1.347 309 I CB -0.342 37.498 38.000 -0.267 0.000 1.044 309 I HN 0.210 nan 8.210 nan 0.000 0.408 310 L N 0.224 121.347 121.223 -0.166 0.000 2.093 310 L HA -0.164 4.183 4.340 0.011 0.000 0.208 310 L C 2.006 178.853 176.870 -0.038 0.000 1.085 310 L CA 1.138 55.912 54.840 -0.111 0.000 0.755 310 L CB -0.662 41.305 42.059 -0.153 0.000 0.904 310 L HN 0.330 nan 8.230 nan 0.000 0.435 311 N N -1.024 117.654 118.700 -0.037 0.000 2.424 311 N HA -0.004 4.743 4.740 0.011 0.000 0.178 311 N C 0.242 175.752 175.510 -0.000 0.000 1.060 311 N CA 0.513 53.556 53.050 -0.012 0.000 0.901 311 N CB 0.259 38.739 38.487 -0.012 0.000 0.979 311 N HN 0.214 nan 8.380 nan 0.000 0.451 312 T N 2.240 116.793 114.554 -0.001 0.000 2.753 312 T HA 0.237 4.593 4.350 0.011 0.000 0.297 312 T C -1.777 172.938 174.700 0.026 0.000 0.981 312 T CA -1.493 60.612 62.100 0.009 0.000 0.956 312 T CB 2.254 71.124 68.868 0.003 0.000 0.936 312 T HN -0.061 nan 8.240 nan 0.000 0.463 313 P HA -0.189 nan 4.420 nan 0.000 0.216 313 P C 1.545 178.872 177.300 0.046 0.000 1.157 313 P CA 0.970 64.092 63.100 0.038 0.000 0.880 313 P CB 0.348 32.066 31.700 0.029 0.000 0.791 314 E N -0.458 119.764 120.200 0.038 0.000 2.077 314 E HA -0.152 4.205 4.350 0.011 0.000 0.193 314 E C 1.924 178.558 176.600 0.056 0.000 0.989 314 E CA 1.180 57.605 56.400 0.041 0.000 0.800 314 E CB -1.017 28.701 29.700 0.030 0.000 0.746 314 E HN 0.128 nan 8.360 nan 0.000 0.452 315 L N -0.220 121.036 121.223 0.054 0.000 2.072 315 L HA -0.024 4.323 4.340 0.011 0.000 0.205 315 L C 2.799 179.749 176.870 0.135 0.000 1.079 315 L CA 1.217 56.099 54.840 0.070 0.000 0.752 315 L CB -0.430 41.647 42.059 0.029 0.000 0.906 315 L HN 0.128 nan 8.230 nan 0.000 0.436 316 R N 0.775 121.352 120.500 0.128 0.000 2.096 316 R HA -0.238 4.109 4.340 0.011 0.000 0.240 316 R C 2.312 178.768 176.300 0.259 0.000 1.139 316 R CA 1.811 58.049 56.100 0.230 0.000 0.952 316 R CB -0.078 30.321 30.300 0.164 0.000 0.854 316 R HN 0.196 nan 8.270 nan 0.000 0.436 317 K N 0.014 120.502 120.400 0.146 0.000 2.057 317 K HA -0.214 4.112 4.320 0.011 0.000 0.207 317 K C 2.088 178.742 176.600 0.088 0.000 1.049 317 K CA 1.870 58.213 56.287 0.093 0.000 0.931 317 K CB -0.062 32.474 32.500 0.060 0.000 0.714 317 K HN 0.316 nan 8.250 nan 0.000 0.440 318 E N -0.329 119.940 120.200 0.114 0.000 2.072 318 E HA -0.215 4.142 4.350 0.011 0.000 0.191 318 E C 1.781 178.472 176.600 0.152 0.000 0.985 318 E CA 0.977 57.442 56.400 0.108 0.000 0.801 318 E CB -0.185 29.575 29.700 0.100 0.000 0.750 318 E HN 0.383 nan 8.360 nan 0.000 0.452 319 W N 1.605 122.917 121.300 0.020 0.000 2.318 319 W HA -0.227 4.441 4.660 0.012 0.000 0.313 319 W C 1.649 178.187 176.519 0.032 0.000 1.221 319 W CA 1.825 59.185 57.345 0.026 0.000 1.266 319 W CB -0.569 28.906 29.460 0.025 0.000 1.150 319 W HN 0.102 nan 8.180 nan 0.000 0.496 320 L N -0.110 120.984 121.223 -0.216 0.000 2.191 320 L HA -0.226 4.121 4.340 0.011 0.000 0.212 320 L C 2.215 178.935 176.870 -0.250 0.000 1.103 320 L CA 1.001 55.600 54.840 -0.402 0.000 0.769 320 L CB -1.118 40.794 42.059 -0.245 0.000 0.908 320 L HN -0.102 nan 8.230 nan 0.000 0.438 321 V N -0.215 119.629 119.914 -0.118 0.000 2.346 321 V HA -0.187 3.939 4.120 0.011 0.000 0.244 321 V C 2.323 178.385 176.094 -0.054 0.000 1.037 321 V CA 1.579 63.840 62.300 -0.064 0.000 1.029 321 V CB -0.307 31.511 31.823 -0.009 0.000 0.663 321 V HN 0.456 nan 8.190 nan 0.000 0.454 322 E N -0.160 120.032 120.200 -0.014 0.000 2.072 322 E HA -0.190 4.167 4.350 0.011 0.000 0.191 322 E C 2.269 178.863 176.600 -0.009 0.000 0.985 322 E CA 1.369 57.809 56.400 0.065 0.000 0.801 322 E CB -0.361 29.455 29.700 0.192 0.000 0.750 322 E HN 0.401 nan 8.360 nan 0.000 0.452 323 V N 1.707 121.524 119.914 -0.161 0.000 2.343 323 V HA -0.293 3.833 4.120 0.011 0.000 0.247 323 V C 2.390 178.371 176.094 -0.189 0.000 1.051 323 V CA 2.180 64.362 62.300 -0.198 0.000 1.036 323 V CB -0.213 31.355 31.823 -0.425 0.000 0.654 323 V HN 0.154 nan 8.190 nan 0.000 0.451 324 K N -0.293 119.990 120.400 -0.196 0.000 2.057 324 K HA -0.093 4.233 4.320 0.011 0.000 0.207 324 K C 2.080 178.600 176.600 -0.134 0.000 1.049 324 K CA 1.704 57.897 56.287 -0.157 0.000 0.931 324 K CB -0.798 31.621 32.500 -0.135 0.000 0.714 324 K HN 0.541 nan 8.250 nan 0.000 0.440 325 G N 1.095 109.831 108.800 -0.106 0.000 2.440 325 G HA2 -0.275 3.692 3.960 0.011 0.000 0.218 325 G HA3 -0.275 3.692 3.960 0.011 0.000 0.218 325 G C 1.449 176.273 174.900 -0.127 0.000 1.154 325 G CA 1.192 46.239 45.100 -0.088 0.000 0.767 325 G HN 0.251 nan 8.290 nan 0.000 0.552 326 M N 0.716 120.197 119.600 -0.197 0.000 2.077 326 M HA 0.032 4.519 4.480 0.011 0.000 0.261 326 M C 3.117 179.211 176.300 -0.343 0.000 1.070 326 M CA 1.436 56.519 55.300 -0.363 0.000 1.125 326 M CB -0.403 31.843 32.600 -0.590 0.000 1.339 326 M HN 0.288 nan 8.290 nan 0.000 0.409 327 A N 0.686 123.285 122.820 -0.368 0.000 1.908 327 A HA -0.197 4.129 4.320 0.011 0.000 0.218 327 A C 1.712 179.170 177.584 -0.211 0.000 1.181 327 A CA 2.128 53.949 52.037 -0.362 0.000 0.627 327 A CB -0.764 18.074 19.000 -0.270 0.000 0.818 327 A HN 0.424 nan 8.150 nan 0.000 0.445 328 D N -0.883 119.427 120.400 -0.149 0.000 2.117 328 D HA -0.129 4.518 4.640 0.011 0.000 0.198 328 D C 2.057 178.313 176.300 -0.074 0.000 0.982 328 D CA 1.200 55.142 54.000 -0.097 0.000 0.828 328 D CB -0.392 40.361 40.800 -0.079 0.000 0.967 328 D HN 0.514 nan 8.370 nan 0.000 0.464 329 R N 0.509 120.976 120.500 -0.056 0.000 2.091 329 R HA -0.135 4.211 4.340 0.011 0.000 0.238 329 R C 2.120 178.402 176.300 -0.030 0.000 1.136 329 R CA 0.978 57.067 56.100 -0.018 0.000 0.959 329 R CB -0.123 30.204 30.300 0.046 0.000 0.856 329 R HN 0.087 nan 8.270 nan 0.000 0.437 330 I N 0.976 121.520 120.570 -0.043 0.000 2.179 330 I HA -0.273 3.903 4.170 0.011 0.000 0.242 330 I C 2.393 178.468 176.117 -0.071 0.000 1.088 330 I CA 1.409 62.668 61.300 -0.068 0.000 1.357 330 I CB -0.859 37.059 38.000 -0.137 0.000 1.051 330 I HN 0.283 nan 8.210 nan 0.000 0.409 331 I N 0.035 120.557 120.570 -0.080 0.000 2.394 331 I HA -0.268 3.908 4.170 0.011 0.000 0.251 331 I C 2.745 178.832 176.117 -0.050 0.000 1.136 331 I CA 1.069 62.331 61.300 -0.062 0.000 1.425 331 I CB -0.187 37.773 38.000 -0.066 0.000 1.079 331 I HN 0.192 nan 8.210 nan 0.000 0.425 332 S N 0.582 116.252 115.700 -0.050 0.000 2.357 332 S HA -0.134 4.342 4.470 0.011 0.000 0.221 332 S C 2.147 176.719 174.600 -0.046 0.000 1.031 332 S CA 1.049 59.223 58.200 -0.044 0.000 0.982 332 S CB 0.036 63.211 63.200 -0.043 0.000 0.853 332 S HN 0.223 nan 8.310 nan 0.000 0.458 333 M N 1.080 120.651 119.600 -0.050 0.000 2.159 333 M HA -0.025 4.461 4.480 0.011 0.000 0.263 333 M C 2.192 178.456 176.300 -0.059 0.000 1.063 333 M CA 1.349 56.616 55.300 -0.055 0.000 1.110 333 M CB -1.281 31.285 32.600 -0.058 0.000 1.374 333 M HN 0.333 nan 8.290 nan 0.000 0.411 334 R N -0.444 120.024 120.500 -0.053 0.000 2.066 334 R HA -0.076 4.271 4.340 0.011 0.000 0.232 334 R C 2.335 178.605 176.300 -0.051 0.000 1.131 334 R CA 1.864 57.934 56.100 -0.049 0.000 0.955 334 R CB -0.698 29.583 30.300 -0.031 0.000 0.851 334 R HN 0.344 nan 8.270 nan 0.000 0.432 335 T N 1.449 115.978 114.554 -0.042 0.000 2.652 335 T HA -0.202 4.154 4.350 0.011 0.000 0.267 335 T C 1.813 176.485 174.700 -0.046 0.000 1.039 335 T CA 1.527 63.605 62.100 -0.037 0.000 1.153 335 T CB -0.204 68.644 68.868 -0.033 0.000 0.863 335 T HN 0.378 nan 8.240 nan 0.000 0.428 336 Q N 0.255 120.024 119.800 -0.051 0.000 2.167 336 Q HA -0.012 4.335 4.340 0.011 0.000 0.202 336 Q C 2.332 178.285 176.000 -0.078 0.000 0.970 336 Q CA 0.791 56.560 55.803 -0.056 0.000 0.855 336 Q CB -0.364 28.345 28.738 -0.049 0.000 0.911 336 Q HN 0.337 nan 8.270 nan 0.000 0.438 337 L N 0.338 121.502 121.223 -0.098 0.000 1.994 337 L HA -0.146 4.200 4.340 0.011 0.000 0.208 337 L C 2.137 178.896 176.870 -0.184 0.000 1.071 337 L CA 1.495 56.245 54.840 -0.150 0.000 0.745 337 L CB -0.717 41.241 42.059 -0.169 0.000 0.892 337 L HN -0.036 nan 8.230 nan 0.000 0.431 338 V N -0.193 119.634 119.914 -0.146 0.000 2.231 338 V HA -0.363 3.764 4.120 0.011 0.000 0.248 338 V C 2.892 178.937 176.094 -0.082 0.000 1.054 338 V CA 2.230 64.465 62.300 -0.110 0.000 1.015 338 V CB -1.210 30.596 31.823 -0.028 0.000 0.638 338 V HN 0.783 nan 8.190 nan 0.000 0.444 339 S N 0.598 116.263 115.700 -0.059 0.000 2.374 339 S HA -0.287 4.190 4.470 0.011 0.000 0.227 339 S C 1.792 176.355 174.600 -0.063 0.000 1.037 339 S CA 2.166 60.339 58.200 -0.046 0.000 1.024 339 S CB -0.669 62.510 63.200 -0.037 0.000 0.861 339 S HN 0.693 nan 8.310 nan 0.000 0.456 340 N N 1.132 119.781 118.700 -0.085 0.000 2.331 340 N HA 0.083 4.830 4.740 0.011 0.000 0.180 340 N C 1.754 177.192 175.510 -0.120 0.000 1.019 340 N CA 0.922 53.918 53.050 -0.089 0.000 0.881 340 N CB -0.398 38.042 38.487 -0.079 0.000 0.972 340 N HN 0.438 nan 8.380 nan 0.000 0.435 341 L N 0.951 122.072 121.223 -0.170 0.000 2.109 341 L HA -0.077 4.270 4.340 0.011 0.000 0.207 341 L C 2.317 179.110 176.870 -0.129 0.000 1.086 341 L CA 1.016 55.724 54.840 -0.220 0.000 0.760 341 L CB -0.067 41.720 42.059 -0.454 0.000 0.910 341 L HN 0.055 nan 8.230 nan 0.000 0.437 342 K N 0.071 120.432 120.400 -0.065 0.000 2.001 342 K HA -0.203 4.124 4.320 0.011 0.000 0.208 342 K C 2.105 178.661 176.600 -0.074 0.000 1.048 342 K CA 1.302 57.570 56.287 -0.031 0.000 0.932 342 K CB -0.026 32.473 32.500 -0.001 0.000 0.715 342 K HN 0.013 nan 8.250 nan 0.000 0.437 343 K N 0.889 121.249 120.400 -0.067 0.000 2.097 343 K HA -0.225 4.102 4.320 0.011 0.000 0.214 343 K C 1.833 178.386 176.600 -0.079 0.000 1.052 343 K CA 1.784 58.036 56.287 -0.059 0.000 0.932 343 K CB 0.056 32.526 32.500 -0.050 0.000 0.716 343 K HN 0.128 nan 8.250 nan 0.000 0.455 344 E N -1.256 118.867 120.200 -0.128 0.000 2.338 344 E HA -0.086 4.271 4.350 0.011 0.000 0.197 344 E C 1.132 177.530 176.600 -0.336 0.000 1.007 344 E CA 1.099 57.389 56.400 -0.184 0.000 0.849 344 E CB 0.280 29.850 29.700 -0.217 0.000 0.774 344 E HN 0.605 nan 8.360 nan 0.000 0.506 345 G N 1.681 110.308 108.800 -0.287 0.000 2.141 345 G HA2 -0.264 3.703 3.960 0.011 0.000 0.231 345 G HA3 -0.264 3.703 3.960 0.011 0.000 0.231 345 G C 0.371 175.112 174.900 -0.265 0.000 0.984 345 G CA 0.508 45.482 45.100 -0.210 0.000 0.660 345 G HN 0.292 nan 8.290 nan 0.000 0.525 346 S N 0.345 115.800 115.700 -0.407 0.000 2.537 346 S HA 0.458 4.935 4.470 0.011 0.000 0.286 346 S C 1.713 176.350 174.600 0.062 0.000 1.299 346 S CA 1.023 59.193 58.200 -0.049 0.000 1.067 346 S CB 0.886 64.221 63.200 0.225 0.000 0.864 346 S HN 1.598 nan 8.310 nan 0.000 0.494 347 S N 4.203 119.904 115.700 0.001 0.000 2.556 347 S HA 0.163 4.640 4.470 0.011 0.000 0.216 347 S C 0.492 174.991 174.600 -0.169 0.000 0.970 347 S CA -0.434 57.706 58.200 -0.099 0.000 0.912 347 S CB -0.244 62.873 63.200 -0.137 0.000 0.790 347 S HN 0.828 nan 8.310 nan 0.000 0.504 348 H N 2.252 121.332 119.070 0.017 0.000 2.603 348 H HA 0.325 4.888 4.556 0.011 0.000 0.370 348 H C -0.178 174.929 175.328 -0.369 0.000 1.225 348 H CA -0.166 55.736 56.048 -0.245 0.000 1.410 348 H CB 0.404 29.876 29.762 -0.484 0.000 1.495 348 H HN 0.269 nan 8.280 nan 0.000 0.602 349 N N 1.161 119.698 118.700 -0.271 0.000 2.414 349 N HA -0.011 4.735 4.740 0.011 0.000 0.256 349 N C -0.664 174.682 175.510 -0.273 0.000 1.029 349 N CA -0.252 52.695 53.050 -0.170 0.000 0.948 349 N CB 0.209 38.657 38.487 -0.066 0.000 1.102 349 N HN 0.514 nan 8.380 nan 0.000 0.496 350 W N 2.040 123.402 121.300 0.104 0.000 2.771 350 W HA 0.185 4.852 4.660 0.011 0.000 0.412 350 W C 1.697 178.132 176.519 -0.140 0.000 0.965 350 W CA -0.461 56.841 57.345 -0.071 0.000 2.045 350 W CB 0.329 29.735 29.460 -0.092 0.000 1.176 350 W HN 0.653 nan 8.180 nan 0.000 0.634 351 Q N 0.639 120.541 119.800 0.170 0.000 2.170 351 Q HA -0.289 4.058 4.340 0.011 0.000 0.203 351 Q C 2.007 178.080 176.000 0.122 0.000 0.976 351 Q CA 2.153 58.028 55.803 0.120 0.000 0.858 351 Q CB -0.762 28.035 28.738 0.098 0.000 0.907 351 Q HN 0.463 nan 8.270 nan 0.000 0.433 352 H N 1.013 120.155 119.070 0.121 0.000 2.353 352 H HA -0.151 4.412 4.556 0.011 0.000 0.298 352 H C 2.007 177.429 175.328 0.156 0.000 1.103 352 H CA 1.570 57.697 56.048 0.132 0.000 1.293 352 H CB -0.877 28.976 29.762 0.151 0.000 1.372 352 H HN 0.380 nan 8.280 nan 0.000 0.501 353 I N 1.774 122.266 120.570 -0.131 0.000 2.194 353 I HA -0.259 3.917 4.170 0.011 0.000 0.246 353 I C 2.470 178.596 176.117 0.015 0.000 1.093 353 I CA 2.271 63.539 61.300 -0.052 0.000 1.355 353 I CB -0.435 37.500 38.000 -0.110 0.000 1.046 353 I HN 0.464 nan 8.210 nan 0.000 0.413 354 T N -3.550 111.016 114.554 0.020 0.000 3.054 354 T HA 0.008 4.365 4.350 0.011 0.000 0.259 354 T C 1.412 176.135 174.700 0.040 0.000 1.092 354 T CA 0.339 62.452 62.100 0.022 0.000 1.121 354 T CB -0.135 68.740 68.868 0.012 0.000 0.912 354 T HN 0.151 nan 8.240 nan 0.000 0.489 355 D N 1.650 122.089 120.400 0.066 0.000 2.183 355 D HA 0.039 4.686 4.640 0.011 0.000 0.203 355 D C 1.032 177.382 176.300 0.082 0.000 0.969 355 D CA 0.734 54.777 54.000 0.070 0.000 0.842 355 D CB -0.142 40.712 40.800 0.090 0.000 0.957 355 D HN 0.543 nan 8.370 nan 0.000 0.484 356 Q N -0.056 119.810 119.800 0.109 0.000 2.394 356 Q HA 0.422 4.768 4.340 0.011 0.000 0.248 356 Q C -0.296 175.758 176.000 0.091 0.000 0.992 356 Q CA 0.137 56.016 55.803 0.126 0.000 0.888 356 Q CB 1.560 30.400 28.738 0.170 0.000 1.257 356 Q HN 0.092 nan 8.270 nan 0.000 0.462 357 I N 1.021 121.653 120.570 0.104 0.000 2.509 357 I HA 0.595 4.771 4.170 0.011 0.000 0.293 357 I C 0.418 176.573 176.117 0.063 0.000 1.020 357 I CA -0.046 61.301 61.300 0.078 0.000 1.088 357 I CB 1.932 39.996 38.000 0.108 0.000 1.267 357 I HN 0.823 nan 8.210 nan 0.000 0.430 358 G N 4.965 113.768 108.800 0.006 0.000 2.587 358 G HA2 -0.246 3.721 3.960 0.011 0.000 0.212 358 G HA3 -0.246 3.721 3.960 0.011 0.000 0.212 358 G C 0.427 175.281 174.900 -0.075 0.000 1.327 358 G CA 0.033 45.111 45.100 -0.038 0.000 0.898 358 G HN 0.845 nan 8.290 nan 0.000 0.551 359 M N -1.259 118.271 119.600 -0.117 0.000 2.213 359 M HA 0.352 4.839 4.480 0.011 0.000 0.263 359 M C 0.643 176.652 176.300 -0.485 0.000 1.062 359 M CA 1.409 56.526 55.300 -0.304 0.000 1.105 359 M CB -0.087 32.426 32.600 -0.145 0.000 1.385 359 M HN 0.299 nan 8.290 nan 0.000 0.417 360 F N 0.800 120.766 119.950 0.027 0.000 2.421 360 F HA 0.491 5.024 4.527 0.011 0.000 0.337 360 F C -0.127 175.739 175.800 0.111 0.000 1.105 360 F CA -1.355 56.687 58.000 0.069 0.000 1.049 360 F CB 1.376 40.415 39.000 0.065 0.000 1.139 360 F HN 0.062 nan 8.300 nan 0.000 0.479 361 C N 4.900 124.412 119.300 0.353 0.000 2.396 361 C HA 0.604 5.071 4.460 0.011 0.000 0.321 361 C C -0.946 174.291 174.990 0.412 0.000 1.233 361 C CA -0.932 58.272 59.018 0.309 0.000 1.440 361 C CB -0.514 27.337 27.740 0.185 0.000 2.110 361 C HN 0.643 nan 8.230 nan 0.000 0.473 362 F N 5.267 125.312 119.950 0.159 0.000 2.375 362 F HA 0.289 4.823 4.527 0.011 0.000 0.362 362 F C 1.867 177.828 175.800 0.269 0.000 1.129 362 F CA -0.022 58.050 58.000 0.119 0.000 1.154 362 F CB 1.517 40.490 39.000 -0.045 0.000 1.205 362 F HN 0.816 nan 8.300 nan 0.000 0.513 363 T N -0.181 114.513 114.554 0.234 0.000 2.896 363 T HA 0.178 4.535 4.350 0.011 0.000 0.263 363 T C 1.724 176.707 174.700 0.472 0.000 1.050 363 T CA 0.988 63.309 62.100 0.367 0.000 1.140 363 T CB -0.275 68.717 68.868 0.206 0.000 0.877 363 T HN 0.947 nan 8.240 nan 0.000 0.457 364 G N 0.965 109.877 108.800 0.187 0.000 2.201 364 G HA2 -0.155 3.812 3.960 0.011 0.000 0.212 364 G HA3 -0.155 3.812 3.960 0.011 0.000 0.212 364 G C 0.005 174.928 174.900 0.038 0.000 0.994 364 G CA -0.094 45.062 45.100 0.094 0.000 0.644 364 G HN 0.634 nan 8.290 nan 0.000 0.508 365 L N 0.572 121.834 121.223 0.064 0.000 2.506 365 L HA 0.353 4.700 4.340 0.011 0.000 0.281 365 L C 1.022 177.874 176.870 -0.029 0.000 1.228 365 L CA 0.292 55.148 54.840 0.027 0.000 0.850 365 L CB 0.378 42.455 42.059 0.030 0.000 1.110 365 L HN 0.119 nan 8.230 nan 0.000 0.496 366 K N 2.748 123.134 120.400 -0.024 0.000 2.106 366 K HA 0.278 4.605 4.320 0.011 0.000 0.246 366 K C -1.649 174.935 176.600 -0.026 0.000 0.987 366 K CA -1.368 54.902 56.287 -0.027 0.000 0.904 366 K CB 0.896 33.384 32.500 -0.020 0.000 1.071 366 K HN 0.163 nan 8.250 nan 0.000 0.453 367 P HA -0.276 nan 4.420 nan 0.000 0.214 367 P C 0.716 178.010 177.300 -0.011 0.000 1.169 367 P CA 1.500 64.590 63.100 -0.017 0.000 0.908 367 P CB 0.136 31.830 31.700 -0.010 0.000 0.791 368 E N 0.502 120.698 120.200 -0.006 0.000 2.204 368 E HA -0.223 4.134 4.350 0.011 0.000 0.195 368 E C 1.766 178.364 176.600 -0.002 0.000 0.990 368 E CA 1.254 57.652 56.400 -0.002 0.000 0.821 368 E CB -1.141 28.559 29.700 -0.000 0.000 0.750 368 E HN 0.461 nan 8.360 nan 0.000 0.477 369 Q N 0.955 120.752 119.800 -0.006 0.000 2.083 369 Q HA -0.038 4.309 4.340 0.011 0.000 0.198 369 Q C 2.618 178.611 176.000 -0.010 0.000 0.969 369 Q CA 1.484 57.284 55.803 -0.005 0.000 0.838 369 Q CB -0.383 28.351 28.738 -0.007 0.000 0.900 369 Q HN 0.176 nan 8.270 nan 0.000 0.436 370 V N 1.950 121.853 119.914 -0.018 0.000 2.287 370 V HA -0.273 3.854 4.120 0.011 0.000 0.248 370 V C 2.199 178.280 176.094 -0.021 0.000 1.053 370 V CA 2.006 64.291 62.300 -0.026 0.000 1.027 370 V CB -0.664 31.142 31.823 -0.029 0.000 0.646 370 V HN 0.345 nan 8.190 nan 0.000 0.447 371 E N -0.002 120.192 120.200 -0.010 0.000 2.038 371 E HA -0.252 4.105 4.350 0.011 0.000 0.195 371 E C 2.536 179.133 176.600 -0.005 0.000 1.000 371 E CA 1.596 57.993 56.400 -0.005 0.000 0.803 371 E CB -0.181 29.520 29.700 0.001 0.000 0.750 371 E HN 0.542 nan 8.360 nan 0.000 0.448 372 R N 0.361 120.866 120.500 0.009 0.000 2.105 372 R HA -0.128 4.219 4.340 0.011 0.000 0.239 372 R C 2.580 178.927 176.300 0.079 0.000 1.135 372 R CA 0.858 56.977 56.100 0.032 0.000 0.967 372 R CB -0.369 29.961 30.300 0.049 0.000 0.861 372 R HN 0.235 nan 8.270 nan 0.000 0.442 373 L N 0.100 121.361 121.223 0.064 0.000 2.012 373 L HA -0.215 4.132 4.340 0.011 0.000 0.210 373 L C 2.281 179.157 176.870 0.009 0.000 1.073 373 L CA 1.659 56.545 54.840 0.075 0.000 0.748 373 L CB -0.656 41.382 42.059 -0.036 0.000 0.891 373 L HN 0.295 nan 8.230 nan 0.000 0.431 374 T N -0.753 113.740 114.554 -0.101 0.000 2.639 374 T HA -0.199 4.157 4.350 0.011 0.000 0.261 374 T C 1.916 176.508 174.700 -0.180 0.000 1.053 374 T CA 1.311 63.241 62.100 -0.283 0.000 1.158 374 T CB -0.079 68.655 68.868 -0.222 0.000 0.863 374 T HN 0.091 nan 8.240 nan 0.000 0.413 375 K N 1.110 121.465 120.400 -0.075 0.000 2.009 375 K HA -0.075 4.252 4.320 0.011 0.000 0.210 375 K C 2.411 178.970 176.600 -0.068 0.000 1.049 375 K CA 1.477 57.738 56.287 -0.043 0.000 0.929 375 K CB -0.084 32.400 32.500 -0.028 0.000 0.714 375 K HN 0.463 nan 8.250 nan 0.000 0.440 376 E N -1.591 118.550 120.200 -0.098 0.000 2.190 376 E HA -0.003 4.353 4.350 0.011 0.000 0.191 376 E C 1.235 177.561 176.600 -0.457 0.000 0.978 376 E CA 0.742 56.966 56.400 -0.293 0.000 0.839 376 E CB 0.190 29.641 29.700 -0.414 0.000 0.787 376 E HN 0.270 nan 8.360 nan 0.000 0.473 377 F N -0.157 119.781 119.950 -0.020 0.000 2.746 377 F HA 0.240 4.773 4.527 0.011 0.000 0.313 377 F C 0.577 176.456 175.800 0.132 0.000 1.095 377 F CA -0.166 57.868 58.000 0.057 0.000 1.224 377 F CB 0.908 39.844 39.000 -0.107 0.000 1.060 377 F HN -0.326 nan 8.300 nan 0.000 0.584 378 S N 1.209 116.983 115.700 0.124 0.000 3.867 378 S HA -0.172 4.305 4.470 0.011 0.000 0.334 378 S C -0.239 174.368 174.600 0.011 0.000 1.069 378 S CA -0.017 58.209 58.200 0.044 0.000 0.977 378 S CB -1.853 61.491 63.200 0.240 0.000 0.889 378 S HN 0.252 nan 8.310 nan 0.000 0.484 379 I N 2.013 122.487 120.570 -0.159 0.000 2.330 379 I HA 0.397 4.574 4.170 0.011 0.000 0.289 379 I C -0.316 175.618 176.117 -0.305 0.000 1.001 379 I CA -0.367 60.876 61.300 -0.094 0.000 1.193 379 I CB 0.846 38.824 38.000 -0.036 0.000 1.345 379 I HN 0.206 nan 8.210 nan 0.000 0.461 380 Y N 7.895 128.242 120.300 0.080 0.000 2.341 380 Y HA 0.649 5.206 4.550 0.012 0.000 0.340 380 Y C 0.338 176.239 175.900 0.001 0.000 0.997 380 Y CA -0.613 57.519 58.100 0.054 0.000 1.149 380 Y CB 1.081 39.599 38.460 0.097 0.000 1.171 380 Y HN 0.477 nan 8.280 nan 0.000 0.494 381 M N 0.175 119.846 119.600 0.119 0.000 2.773 381 M HA 0.604 5.091 4.480 0.011 0.000 0.270 381 M C -1.011 175.327 176.300 0.063 0.000 1.238 381 M CA -1.037 54.306 55.300 0.071 0.000 0.832 381 M CB 1.979 34.592 32.600 0.023 0.000 1.672 381 M HN 0.423 nan 8.290 nan 0.000 0.480 382 T N -1.075 113.505 114.554 0.043 0.000 2.899 382 T HA 0.343 4.699 4.350 0.011 0.000 0.295 382 T C 0.493 175.186 174.700 -0.013 0.000 1.033 382 T CA -0.500 61.615 62.100 0.024 0.000 1.084 382 T CB 1.100 69.982 68.868 0.023 0.000 0.979 382 T HN 0.827 nan 8.240 nan 0.000 0.532 383 K N 0.537 120.930 120.400 -0.012 0.000 2.574 383 K HA -0.027 4.300 4.320 0.011 0.000 0.193 383 K C 1.438 177.998 176.600 -0.067 0.000 1.035 383 K CA 0.636 56.906 56.287 -0.029 0.000 0.982 383 K CB -0.110 32.385 32.500 -0.009 0.000 0.795 383 K HN 0.763 nan 8.250 nan 0.000 0.491 384 D N -1.427 118.911 120.400 -0.102 0.000 2.349 384 D HA 0.031 4.678 4.640 0.011 0.000 0.224 384 D C 1.023 177.083 176.300 -0.400 0.000 1.029 384 D CA 0.662 54.545 54.000 -0.195 0.000 0.879 384 D CB -0.088 40.632 40.800 -0.134 0.000 0.906 384 D HN 0.125 nan 8.370 nan 0.000 0.528 385 G N 0.793 109.434 108.800 -0.265 0.000 2.148 385 G HA2 -0.348 3.618 3.960 0.011 0.000 0.254 385 G HA3 -0.348 3.618 3.960 0.011 0.000 0.254 385 G C 0.214 174.937 174.900 -0.295 0.000 0.981 385 G CA 0.134 45.083 45.100 -0.253 0.000 0.670 385 G HN 0.629 nan 8.290 nan 0.000 0.528 386 R N 0.507 120.830 120.500 -0.295 0.000 2.357 386 R HA 0.655 5.001 4.340 0.011 0.000 0.296 386 R C 0.585 176.927 176.300 0.069 0.000 1.052 386 R CA -0.343 55.715 56.100 -0.070 0.000 0.988 386 R CB 0.297 30.644 30.300 0.078 0.000 1.025 386 R HN 0.726 nan 8.270 nan 0.000 0.469 387 I N -0.268 120.393 120.570 0.152 0.000 2.689 387 I HA 0.402 4.579 4.170 0.011 0.000 0.299 387 I C -0.758 175.488 176.117 0.214 0.000 1.059 387 I CA -0.816 60.566 61.300 0.136 0.000 1.055 387 I CB 2.356 40.387 38.000 0.052 0.000 1.243 387 I HN 0.453 nan 8.210 nan 0.000 0.425 388 S N 3.457 119.250 115.700 0.154 0.000 2.438 388 S HA 0.359 4.836 4.470 0.011 0.000 0.293 388 S C 0.790 175.367 174.600 -0.038 0.000 1.141 388 S CA -0.656 57.572 58.200 0.046 0.000 1.080 388 S CB 1.332 64.557 63.200 0.041 0.000 0.978 388 S HN 0.553 nan 8.310 nan 0.000 0.479 389 V N 5.683 125.549 119.914 -0.079 0.000 2.759 389 V HA -0.094 4.032 4.120 0.011 0.000 0.256 389 V C 2.677 178.718 176.094 -0.088 0.000 1.080 389 V CA 1.935 64.193 62.300 -0.069 0.000 1.101 389 V CB -1.325 30.462 31.823 -0.061 0.000 0.698 389 V HN 0.953 nan 8.190 nan 0.000 0.477 390 A N 0.894 123.651 122.820 -0.105 0.000 1.978 390 A HA -0.093 4.233 4.320 0.011 0.000 0.220 390 A C 2.287 179.772 177.584 -0.165 0.000 1.170 390 A CA 1.729 53.680 52.037 -0.144 0.000 0.636 390 A CB -0.883 18.058 19.000 -0.099 0.000 0.810 390 A HN 0.553 nan 8.150 nan 0.000 0.448 391 G N -1.028 107.702 108.800 -0.117 0.000 2.848 391 G HA2 0.302 4.268 3.960 0.011 0.000 0.208 391 G HA3 0.302 4.268 3.960 0.011 0.000 0.208 391 G C 0.311 175.159 174.900 -0.086 0.000 1.152 391 G CA 0.616 45.650 45.100 -0.110 0.000 0.789 391 G HN 0.285 nan 8.290 nan 0.000 0.531 392 V N 0.738 120.602 119.914 -0.083 0.000 2.427 392 V HA 0.724 4.850 4.120 0.011 0.000 0.286 392 V C 0.252 176.304 176.094 -0.070 0.000 1.034 392 V CA -0.762 61.501 62.300 -0.062 0.000 0.893 392 V CB 1.026 32.813 31.823 -0.059 0.000 0.982 392 V HN 0.330 nan 8.190 nan 0.000 0.452 393 A N 2.993 125.784 122.820 -0.048 0.000 2.380 393 A HA 0.668 4.994 4.320 0.011 0.000 0.315 393 A C 1.104 178.669 177.584 -0.031 0.000 1.101 393 A CA 0.115 52.124 52.037 -0.048 0.000 0.771 393 A CB 1.627 20.602 19.000 -0.043 0.000 1.287 393 A HN 1.089 nan 8.150 nan 0.000 0.436 394 S N 0.558 116.238 115.700 -0.033 0.000 2.402 394 S HA -0.205 4.272 4.470 0.011 0.000 0.233 394 S C 1.679 176.270 174.600 -0.015 0.000 1.030 394 S CA 2.196 60.381 58.200 -0.026 0.000 1.003 394 S CB -0.756 62.427 63.200 -0.028 0.000 0.813 394 S HN 1.606 nan 8.310 nan 0.000 0.477 395 S N 2.440 118.133 115.700 -0.013 0.000 2.489 395 S HA -0.002 4.475 4.470 0.011 0.000 0.228 395 S C 1.327 175.932 174.600 0.009 0.000 0.995 395 S CA 0.686 58.882 58.200 -0.007 0.000 0.934 395 S CB -0.591 62.602 63.200 -0.012 0.000 0.771 395 S HN 0.856 nan 8.310 nan 0.000 0.522 396 N N 0.035 118.748 118.700 0.022 0.000 2.143 396 N HA 0.134 4.881 4.740 0.011 0.000 0.222 396 N C 1.022 176.584 175.510 0.086 0.000 1.264 396 N CA 0.256 53.350 53.050 0.073 0.000 0.897 396 N CB -0.166 38.364 38.487 0.071 0.000 1.092 396 N HN 0.183 nan 8.380 nan 0.000 0.516 397 V N 0.428 120.358 119.914 0.026 0.000 2.594 397 V HA 0.026 4.153 4.120 0.011 0.000 0.253 397 V C 1.914 178.001 176.094 -0.011 0.000 1.069 397 V CA 2.276 64.570 62.300 -0.010 0.000 1.082 397 V CB -0.913 30.889 31.823 -0.036 0.000 0.680 397 V HN 0.473 nan 8.190 nan 0.000 0.469 398 G N -1.727 107.087 108.800 0.022 0.000 2.394 398 G HA2 -0.301 3.666 3.960 0.011 0.000 0.215 398 G HA3 -0.301 3.666 3.960 0.011 0.000 0.215 398 G C 1.483 176.422 174.900 0.064 0.000 1.165 398 G CA 0.974 46.087 45.100 0.022 0.000 0.784 398 G HN 0.598 nan 8.290 nan 0.000 0.535 399 Y N 0.853 121.144 120.300 -0.015 0.000 2.145 399 Y HA -0.069 4.488 4.550 0.011 0.000 0.286 399 Y C 2.463 178.346 175.900 -0.028 0.000 1.145 399 Y CA 1.331 59.443 58.100 0.020 0.000 1.148 399 Y CB -0.444 38.037 38.460 0.035 0.000 0.981 399 Y HN 0.130 nan 8.280 nan 0.000 0.507 400 L N 0.742 121.903 121.223 -0.104 0.000 1.989 400 L HA -0.138 4.208 4.340 0.011 0.000 0.211 400 L C 2.500 179.180 176.870 -0.316 0.000 1.071 400 L CA 2.336 57.029 54.840 -0.244 0.000 0.749 400 L CB -1.568 40.414 42.059 -0.128 0.000 0.890 400 L HN 0.263 nan 8.230 nan 0.000 0.431 401 A N -1.335 121.351 122.820 -0.224 0.000 1.917 401 A HA -0.350 3.977 4.320 0.011 0.000 0.219 401 A C 2.314 179.788 177.584 -0.183 0.000 1.182 401 A CA 2.103 54.003 52.037 -0.228 0.000 0.633 401 A CB -1.156 17.750 19.000 -0.157 0.000 0.819 401 A HN 0.777 nan 8.150 nan 0.000 0.448 402 H N -0.132 118.790 119.070 -0.247 0.000 2.293 402 H HA 0.057 4.620 4.556 0.011 0.000 0.300 402 H C 2.203 177.291 175.328 -0.401 0.000 1.082 402 H CA 2.109 58.034 56.048 -0.204 0.000 1.308 402 H CB -0.454 29.230 29.762 -0.130 0.000 1.375 402 H HN 0.377 nan 8.280 nan 0.000 0.495 403 A N 0.919 123.206 122.820 -0.888 0.000 1.859 403 A HA -0.174 4.152 4.320 0.011 0.000 0.217 403 A C 2.661 179.727 177.584 -0.863 0.000 1.198 403 A CA 2.019 53.128 52.037 -1.547 0.000 0.629 403 A CB -1.157 16.967 19.000 -1.460 0.000 0.830 403 A HN 0.522 nan 8.150 nan 0.000 0.446 404 I N -1.220 119.022 120.570 -0.547 0.000 2.151 404 I HA -0.333 3.844 4.170 0.011 0.000 0.243 404 I C 2.556 178.569 176.117 -0.174 0.000 1.080 404 I CA 2.027 63.129 61.300 -0.331 0.000 1.339 404 I CB -0.481 37.289 38.000 -0.384 0.000 1.039 404 I HN 0.646 nan 8.210 nan 0.000 0.409 405 H N 0.952 119.870 119.070 -0.254 0.000 2.321 405 H HA -0.096 4.466 4.556 0.011 0.000 0.300 405 H C 1.378 176.657 175.328 -0.082 0.000 1.087 405 H CA 1.151 57.147 56.048 -0.087 0.000 1.319 405 H CB -0.108 29.614 29.762 -0.066 0.000 1.379 405 H HN 0.166 nan 8.280 nan 0.000 0.501 409 T N -0.964 113.596 114.554 0.011 0.000 3.015 409 T HA 0.171 4.527 4.350 0.011 0.000 0.250 409 T C 0.990 175.806 174.700 0.193 0.000 1.057 409 T CA 0.551 62.715 62.100 0.106 0.000 1.066 409 T CB 0.095 69.070 68.868 0.177 0.000 0.959 409 T HN 0.678 nan 8.240 nan 0.000 0.488 410 K N 0.000 120.439 120.400 0.066 0.000 2.780 410 K HA 0.000 4.327 4.320 0.011 0.000 0.191 410 K CA 0.000 56.312 56.287 0.043 0.000 0.838 410 K CB 0.000 32.413 32.500 -0.144 0.000 1.064 410 K HN 0.000 nan 8.250 nan 0.000 0.543