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 2au0_1_A DATA FIRST_RESID 1 DATA SEQUENCE GIVLFVDFDY FYAQVEEVLN PSLKGKPVVV CVFSGRFEDS GAVATANYEA DATA SEQUENCE RKFGVKAGIP IVEAKKILPN AVYLPMRKEV YQQVSSRIMN LLREYSEKIE DATA SEQUENCE IASIDEAYLD ISDKVRDYRE AYNLGLEIKN KILEKEKITV TVGISKNKVF DATA SEQUENCE AKIAADMAKP NGIKVIDDEE VKRLIRELDI ADVPGIGNIT AEKLKKLGIN DATA SEQUENCE KLVDTLSIEF DKLKGMIGEA KAKYLISLAR DEYNEPIRTR VRKSIGRIVT DATA SEQUENCE MKRNSRNLEE IKPYLFRAIE ESYYKLDKRI PKAIHVVAVT EDLDIVSRGR DATA SEQUENCE TFPHGISKET AYSESVKLLQ KILEEDERKI RRIGVRFSKF I VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.916 3.960 -0.074 0.000 0.244 1 G C 0.000 174.933 174.900 0.055 0.000 0.946 1 G CA 0.000 45.111 45.100 0.019 0.000 0.502 2 I N 1.575 122.178 120.570 0.054 0.000 2.377 2 I HA 0.536 4.662 4.170 -0.074 0.000 0.293 2 I C -0.070 176.147 176.117 0.166 0.000 0.987 2 I CA -1.197 60.181 61.300 0.130 0.000 1.185 2 I CB 2.235 40.269 38.000 0.056 0.000 1.341 2 I HN 0.096 nan 8.210 nan 0.000 0.455 3 V N 7.106 127.157 119.914 0.228 0.000 2.555 3 V HA 0.397 4.473 4.120 -0.074 0.000 0.302 3 V C -0.399 175.843 176.094 0.246 0.000 1.038 3 V CA -0.677 61.761 62.300 0.230 0.000 0.887 3 V CB 2.098 34.069 31.823 0.248 0.000 0.991 3 V HN 0.475 nan 8.190 nan 0.000 0.434 4 L N 5.524 126.888 121.223 0.235 0.000 2.356 4 L HA 0.555 4.850 4.340 -0.074 0.000 0.264 4 L C -1.010 175.984 176.870 0.207 0.000 1.029 4 L CA -0.364 54.591 54.840 0.192 0.000 0.897 4 L CB 0.551 42.693 42.059 0.139 0.000 1.256 4 L HN 0.637 nan 8.230 nan 0.000 0.444 5 F N 5.608 125.574 119.950 0.026 0.000 2.410 5 F HA 0.633 5.075 4.527 -0.141 0.000 0.349 5 F C -0.778 174.907 175.800 -0.190 0.000 1.117 5 F CA -0.519 57.368 58.000 -0.189 0.000 1.104 5 F CB 1.027 39.894 39.000 -0.222 0.000 1.122 5 F HN 0.060 nan 8.300 nan 0.000 0.483 6 V N 4.890 124.280 119.914 -0.873 0.000 2.769 6 V HA 0.470 4.546 4.120 -0.074 0.000 0.312 6 V C -1.155 174.275 176.094 -1.108 0.000 1.058 6 V CA -0.708 61.152 62.300 -0.733 0.000 0.952 6 V CB 1.966 33.639 31.823 -0.251 0.000 1.019 6 V HN 0.770 nan 8.190 nan 0.000 0.445 7 D N 1.543 121.542 120.400 -0.668 0.000 2.891 7 D HA 0.428 5.024 4.640 -0.074 0.000 0.224 7 D C -1.377 174.846 176.300 -0.128 0.000 1.321 7 D CA -0.403 53.250 54.000 -0.579 0.000 0.929 7 D CB 1.071 41.531 40.800 -0.566 0.000 1.551 7 D HN 0.170 nan 8.370 nan 0.000 0.574 8 F N 2.157 121.922 119.950 -0.309 0.000 2.421 8 F HA 0.271 4.785 4.527 -0.023 0.000 0.358 8 F C 0.751 176.469 175.800 -0.136 0.000 1.115 8 F CA -1.070 56.783 58.000 -0.245 0.000 1.160 8 F CB 0.175 38.904 39.000 -0.453 0.000 1.123 8 F HN 0.232 nan 8.300 nan 0.000 0.508 9 D N 4.252 124.669 120.400 0.028 0.000 2.472 9 D HA -0.088 4.508 4.640 -0.074 0.000 0.248 9 D C 0.667 176.710 176.300 -0.429 0.000 1.174 9 D CA 0.341 54.294 54.000 -0.079 0.000 0.883 9 D CB 0.016 40.754 40.800 -0.104 0.000 1.149 9 D HN 0.672 nan 8.370 nan 0.000 0.488 10 Y N 0.228 120.551 120.300 0.038 0.000 2.968 10 Y HA -0.367 4.133 4.550 -0.083 0.000 0.215 10 Y C 0.877 176.770 175.900 -0.011 0.000 1.150 10 Y CA -0.353 57.691 58.100 -0.092 0.000 1.044 10 Y CB -2.527 35.781 38.460 -0.253 0.000 1.216 10 Y HN 0.311 nan 8.280 nan 0.000 0.537 11 F N 1.180 120.999 119.950 -0.219 0.000 2.027 11 F HA -0.322 4.157 4.527 -0.079 0.000 0.297 11 F C 2.228 177.943 175.800 -0.142 0.000 1.129 11 F CA 2.110 60.003 58.000 -0.179 0.000 1.195 11 F CB -0.786 38.166 39.000 -0.080 0.000 0.960 11 F HN 0.292 nan 8.300 nan 0.000 0.485 12 Y N 0.403 120.399 120.300 -0.506 0.000 2.097 12 Y HA -0.154 4.403 4.550 0.012 0.000 0.282 12 Y C 2.720 178.191 175.900 -0.716 0.000 1.152 12 Y CA 0.925 58.419 58.100 -1.009 0.000 1.136 12 Y CB -1.826 36.230 38.460 -0.673 0.000 0.975 12 Y HN 0.198 nan 8.280 nan 0.000 0.498 13 A N -0.504 122.225 122.820 -0.151 0.000 2.067 13 A HA -0.185 4.091 4.320 -0.074 0.000 0.219 13 A C 2.257 179.837 177.584 -0.007 0.000 1.158 13 A CA 1.371 53.376 52.037 -0.053 0.000 0.661 13 A CB -0.627 18.386 19.000 0.023 0.000 0.801 13 A HN 0.545 nan 8.150 nan 0.000 0.452 14 Q N -0.475 119.282 119.800 -0.071 0.000 2.187 14 Q HA -0.058 4.238 4.340 -0.074 0.000 0.199 14 Q C 1.847 177.754 176.000 -0.155 0.000 0.957 14 Q CA 1.358 57.097 55.803 -0.106 0.000 0.857 14 Q CB -0.027 28.433 28.738 -0.464 0.000 0.929 14 Q HN 0.431 nan 8.270 nan 0.000 0.453 15 V N 1.398 121.128 119.914 -0.307 0.000 2.453 15 V HA -0.184 3.892 4.120 -0.074 0.000 0.247 15 V C 2.009 178.067 176.094 -0.060 0.000 1.048 15 V CA 1.517 63.688 62.300 -0.216 0.000 1.049 15 V CB -0.277 31.359 31.823 -0.311 0.000 0.672 15 V HN 0.319 nan 8.190 nan 0.000 0.457 16 E N -0.092 120.080 120.200 -0.047 0.000 2.204 16 E HA -0.217 4.089 4.350 -0.074 0.000 0.195 16 E C 2.119 178.728 176.600 0.015 0.000 0.990 16 E CA 0.930 57.345 56.400 0.025 0.000 0.821 16 E CB -0.104 29.618 29.700 0.037 0.000 0.750 16 E HN 0.681 nan 8.360 nan 0.000 0.477 17 E N 0.193 120.399 120.200 0.009 0.000 2.028 17 E HA -0.104 4.202 4.350 -0.074 0.000 0.191 17 E C 2.179 178.791 176.600 0.019 0.000 0.988 17 E CA 1.073 57.489 56.400 0.027 0.000 0.799 17 E CB 0.158 29.897 29.700 0.065 0.000 0.755 17 E HN 0.044 nan 8.360 nan 0.000 0.447 18 V N 1.318 121.236 119.914 0.007 0.000 2.427 18 V HA -0.219 3.857 4.120 -0.074 0.000 0.248 18 V C 2.217 178.316 176.094 0.008 0.000 1.051 18 V CA 0.998 63.301 62.300 0.005 0.000 1.048 18 V CB -0.341 31.478 31.823 -0.007 0.000 0.666 18 V HN 0.191 nan 8.190 nan 0.000 0.456 19 L N 0.148 121.378 121.223 0.011 0.000 2.017 19 L HA -0.062 4.234 4.340 -0.074 0.000 0.208 19 L C 1.495 178.374 176.870 0.015 0.000 1.073 19 L CA 1.680 56.529 54.840 0.016 0.000 0.745 19 L CB -0.941 41.134 42.059 0.027 0.000 0.894 19 L HN 0.436 nan 8.230 nan 0.000 0.432 20 N N 0.796 119.506 118.700 0.017 0.000 3.044 20 N HA 0.136 4.832 4.740 -0.074 0.000 0.254 20 N C -2.051 173.468 175.510 0.014 0.000 1.253 20 N CA -1.241 51.818 53.050 0.015 0.000 0.944 20 N CB 1.206 39.704 38.487 0.018 0.000 1.217 20 N HN 0.028 nan 8.380 nan 0.000 0.498 21 P HA 0.001 nan 4.420 nan 0.000 0.251 21 P C 0.507 177.815 177.300 0.013 0.000 1.251 21 P CA 0.432 63.541 63.100 0.015 0.000 0.763 21 P CB 0.197 31.905 31.700 0.013 0.000 1.067 22 S N -0.516 115.190 115.700 0.010 0.000 2.622 22 S HA 0.194 4.620 4.470 -0.074 0.000 0.236 22 S C 0.873 175.476 174.600 0.005 0.000 0.956 22 S CA -0.316 57.888 58.200 0.008 0.000 0.971 22 S CB -0.591 62.613 63.200 0.007 0.000 0.782 22 S HN -0.011 nan 8.310 nan 0.000 0.468 23 L N 0.979 122.207 121.223 0.007 0.000 3.069 23 L HA 0.554 4.850 4.340 -0.074 0.000 0.271 23 L C 0.062 176.932 176.870 0.000 0.000 1.201 23 L CA 0.214 55.055 54.840 0.002 0.000 1.015 23 L CB 0.153 42.216 42.059 0.007 0.000 1.371 23 L HN -0.018 nan 8.230 nan 0.000 0.574 24 K N -1.316 119.088 120.400 0.007 0.000 2.245 24 K HA 0.621 4.896 4.320 -0.074 0.000 0.234 24 K C 0.756 177.360 176.600 0.006 0.000 1.021 24 K CA -0.090 56.206 56.287 0.016 0.000 0.898 24 K CB 1.174 33.691 32.500 0.028 0.000 1.163 24 K HN -0.011 nan 8.250 nan 0.000 0.459 25 G N 2.093 110.900 108.800 0.012 0.000 2.422 25 G HA2 -0.289 3.627 3.960 -0.074 0.000 0.301 25 G HA3 -0.289 3.627 3.960 -0.074 0.000 0.301 25 G C -0.483 174.410 174.900 -0.012 0.000 0.981 25 G CA 1.093 46.196 45.100 0.005 0.000 0.994 25 G HN 0.393 nan 8.290 nan 0.000 0.514 26 K N -1.162 119.220 120.400 -0.029 0.000 2.615 26 K HA 0.336 4.611 4.320 -0.074 0.000 0.291 26 K C -3.140 173.411 176.600 -0.083 0.000 1.017 26 K CA -2.053 54.202 56.287 -0.054 0.000 0.882 26 K CB 2.437 34.907 32.500 -0.049 0.000 1.522 26 K HN -0.154 nan 8.250 nan 0.000 0.412 27 P HA 0.140 nan 4.420 nan 0.000 0.274 27 P C -0.960 176.225 177.300 -0.191 0.000 1.291 27 P CA -0.282 62.721 63.100 -0.162 0.000 0.815 27 P CB 0.470 32.043 31.700 -0.212 0.000 0.897 28 V N 5.209 125.025 119.914 -0.164 0.000 2.513 28 V HA 0.432 4.508 4.120 -0.074 0.000 0.299 28 V C 0.097 176.084 176.094 -0.178 0.000 1.035 28 V CA -0.609 61.596 62.300 -0.157 0.000 0.889 28 V CB 2.431 34.210 31.823 -0.073 0.000 0.988 28 V HN 0.152 nan 8.190 nan 0.000 0.440 29 V N 4.841 124.630 119.914 -0.209 0.000 2.516 29 V HA 0.264 4.339 4.120 -0.074 0.000 0.271 29 V C -0.241 175.828 176.094 -0.042 0.000 0.992 29 V CA -0.552 61.647 62.300 -0.169 0.000 0.857 29 V CB 1.527 33.140 31.823 -0.351 0.000 1.047 29 V HN 0.595 nan 8.190 nan 0.000 0.455 30 V N 3.125 123.033 119.914 -0.011 0.000 2.521 30 V HA 0.256 4.332 4.120 -0.074 0.000 0.286 30 V C 0.282 176.373 176.094 -0.006 0.000 1.034 30 V CA 0.196 62.515 62.300 0.031 0.000 1.045 30 V CB 0.909 32.769 31.823 0.061 0.000 0.974 30 V HN 0.947 nan 8.190 nan 0.000 0.480 31 C N 4.544 123.790 119.300 -0.089 0.000 2.626 31 C HA 0.597 5.013 4.460 -0.074 0.000 0.310 31 C C -0.026 174.702 174.990 -0.437 0.000 1.191 31 C CA -0.759 58.048 59.018 -0.351 0.000 1.517 31 C CB 1.837 29.148 27.740 -0.714 0.000 2.102 31 C HN 0.615 nan 8.230 nan 0.000 0.479 32 V N 3.278 122.992 119.914 -0.333 0.000 2.328 32 V HA 0.324 4.400 4.120 -0.074 0.000 0.278 32 V C -0.222 175.769 176.094 -0.172 0.000 1.021 32 V CA 0.029 62.234 62.300 -0.158 0.000 0.838 32 V CB 1.036 32.841 31.823 -0.029 0.000 0.999 32 V HN 0.876 nan 8.190 nan 0.000 0.447 33 F N 3.733 123.697 119.950 0.023 0.000 2.732 33 F HA 0.092 4.579 4.527 -0.067 0.000 0.303 33 F C 1.962 177.759 175.800 -0.006 0.000 1.110 33 F CA 0.780 58.781 58.000 0.001 0.000 1.355 33 F CB -0.025 38.973 39.000 -0.003 0.000 1.081 33 F HN 0.818 nan 8.300 nan 0.000 0.565 34 S N 0.013 115.800 115.700 0.145 0.000 4.024 34 S HA -0.347 4.078 4.470 -0.074 0.000 0.420 34 S C 1.717 176.375 174.600 0.097 0.000 1.771 34 S CA 2.025 60.281 58.200 0.094 0.000 4.062 34 S CB -1.602 61.638 63.200 0.066 0.000 0.800 34 S HN 1.281 nan 8.310 nan 0.000 0.459 35 G N 1.688 110.547 108.800 0.097 0.000 3.006 35 G HA2 -0.024 3.891 3.960 -0.074 0.000 0.195 35 G HA3 -0.024 3.891 3.960 -0.074 0.000 0.195 35 G C 0.255 175.191 174.900 0.059 0.000 1.034 35 G CA 0.439 45.584 45.100 0.075 0.000 0.807 35 G HN 0.898 nan 8.290 nan 0.000 0.469 36 R N -0.047 120.494 120.500 0.068 0.000 2.811 36 R HA 0.509 4.805 4.340 -0.074 0.000 0.237 36 R C 0.969 177.327 176.300 0.097 0.000 1.231 36 R CA -0.094 56.065 56.100 0.098 0.000 1.070 36 R CB -0.363 30.011 30.300 0.123 0.000 1.126 36 R HN 0.588 nan 8.270 nan 0.000 0.540 37 F N 1.964 121.921 119.950 0.012 0.000 2.514 37 F HA -0.095 4.389 4.527 -0.073 0.000 0.399 37 F C 0.366 176.169 175.800 0.006 0.000 1.011 37 F CA -0.128 57.875 58.000 0.006 0.000 1.109 37 F CB -0.167 38.834 39.000 0.002 0.000 0.980 37 F HN 0.446 nan 8.300 nan 0.000 0.538 38 E N 4.687 124.831 120.200 -0.094 0.000 2.216 38 E HA -0.303 4.003 4.350 -0.074 0.000 0.162 38 E C -0.066 176.354 176.600 -0.300 0.000 1.642 38 E CA 1.574 57.873 56.400 -0.168 0.000 0.599 38 E CB -1.021 28.624 29.700 -0.092 0.000 1.045 38 E HN 0.989 nan 8.360 nan 0.000 0.308 39 D N -0.442 119.843 120.400 -0.191 0.000 10.448 39 D HA -0.162 4.434 4.640 -0.074 0.000 0.360 39 D C -0.340 175.844 176.300 -0.192 0.000 3.024 39 D CA 1.573 55.503 54.000 -0.116 0.000 2.424 39 D CB -1.064 39.681 40.800 -0.091 0.000 1.149 39 D HN 0.964 nan 8.370 nan 0.000 1.024 40 S N -2.411 113.251 115.700 -0.063 0.000 2.884 40 S HA 0.577 5.003 4.470 -0.074 0.000 0.258 40 S C -0.018 174.594 174.600 0.020 0.000 0.705 40 S CA 0.110 58.272 58.200 -0.064 0.000 0.984 40 S CB 0.367 63.533 63.200 -0.058 0.000 1.233 40 S HN 2.299 nan 8.310 nan 0.000 0.542 41 G N 0.793 109.588 108.800 -0.009 0.000 2.240 41 G HA2 0.730 4.646 3.960 -0.074 0.000 0.199 41 G HA3 0.730 4.646 3.960 -0.074 0.000 0.199 41 G C -0.626 174.245 174.900 -0.048 0.000 1.342 41 G CA 0.381 45.467 45.100 -0.024 0.000 1.145 41 G HN 2.624 nan 8.290 nan 0.000 0.477 42 A N -1.693 121.077 122.820 -0.083 0.000 2.594 42 A HA 0.754 5.029 4.320 -0.074 0.000 0.296 42 A C -0.646 176.895 177.584 -0.072 0.000 1.056 42 A CA 0.160 52.163 52.037 -0.057 0.000 0.693 42 A CB 1.205 20.192 19.000 -0.023 0.000 1.278 42 A HN 1.900 nan 8.150 nan 0.000 0.408 43 V N 1.238 121.128 119.914 -0.040 0.000 2.637 43 V HA 0.411 4.487 4.120 -0.074 0.000 0.296 43 V C 1.333 177.425 176.094 -0.003 0.000 1.046 43 V CA 1.029 63.313 62.300 -0.027 0.000 1.066 43 V CB 1.237 33.061 31.823 0.001 0.000 0.968 43 V HN 1.478 nan 8.190 nan 0.000 0.483 44 A N 3.664 126.497 122.820 0.021 0.000 2.259 44 A HA 0.499 4.775 4.320 -0.074 0.000 0.213 44 A C 0.700 178.317 177.584 0.056 0.000 1.209 44 A CA 0.455 52.536 52.037 0.074 0.000 0.910 44 A CB 0.420 19.526 19.000 0.178 0.000 0.946 44 A HN 0.798 nan 8.150 nan 0.000 0.497 45 T N -1.393 113.180 114.554 0.032 0.000 2.831 45 T HA 0.602 4.908 4.350 -0.074 0.000 0.333 45 T C -1.288 173.394 174.700 -0.028 0.000 1.684 45 T CA 0.057 62.150 62.100 -0.010 0.000 1.049 45 T CB 1.455 70.322 68.868 -0.002 0.000 1.518 45 T HN 1.171 nan 8.240 nan 0.000 0.491 46 A N 2.156 124.939 122.820 -0.063 0.000 2.547 46 A HA 0.755 5.031 4.320 -0.074 0.000 0.297 46 A C -0.473 177.015 177.584 -0.160 0.000 1.056 46 A CA -1.061 50.919 52.037 -0.096 0.000 0.688 46 A CB 1.008 19.951 19.000 -0.095 0.000 1.282 46 A HN 0.901 nan 8.150 nan 0.000 0.400 47 N N 0.603 119.199 118.700 -0.175 0.000 2.263 47 N HA 0.157 4.852 4.740 -0.074 0.000 0.239 47 N C 0.447 175.663 175.510 -0.490 0.000 1.317 47 N CA 0.179 52.970 53.050 -0.431 0.000 0.909 47 N CB -0.111 38.178 38.487 -0.329 0.000 1.171 47 N HN 0.606 nan 8.380 nan 0.000 0.492 48 Y N -0.823 119.179 120.300 -0.498 0.000 2.293 48 Y HA -0.118 4.385 4.550 -0.078 0.000 0.291 48 Y C 2.214 178.050 175.900 -0.107 0.000 1.137 48 Y CA 1.330 59.276 58.100 -0.257 0.000 1.202 48 Y CB -0.010 38.289 38.460 -0.268 0.000 0.990 48 Y HN 0.600 nan 8.280 nan 0.000 0.537 49 E N 0.169 120.383 120.200 0.023 0.000 2.204 49 E HA -0.175 4.131 4.350 -0.074 0.000 0.194 49 E C 2.168 178.823 176.600 0.091 0.000 0.989 49 E CA 1.075 57.525 56.400 0.083 0.000 0.824 49 E CB -0.627 29.085 29.700 0.020 0.000 0.756 49 E HN 0.456 nan 8.360 nan 0.000 0.477 50 A N 3.149 125.960 122.820 -0.016 0.000 1.825 50 A HA -0.171 4.105 4.320 -0.074 0.000 0.214 50 A C 2.284 179.916 177.584 0.080 0.000 1.206 50 A CA 1.635 53.657 52.037 -0.025 0.000 0.609 50 A CB -0.663 18.275 19.000 -0.104 0.000 0.851 50 A HN 0.326 nan 8.150 nan 0.000 0.445 51 R N -0.192 120.319 120.500 0.018 0.000 2.366 51 R HA 0.085 4.381 4.340 -0.074 0.000 0.201 51 R C 1.091 177.454 176.300 0.106 0.000 1.057 51 R CA 1.293 57.419 56.100 0.043 0.000 1.086 51 R CB -0.348 29.927 30.300 -0.042 0.000 0.914 51 R HN 0.401 nan 8.270 nan 0.000 0.476 52 K N 0.086 120.594 120.400 0.179 0.000 2.404 52 K HA 0.140 4.415 4.320 -0.074 0.000 0.194 52 K C -0.015 176.498 176.600 -0.144 0.000 1.023 52 K CA 0.277 56.595 56.287 0.051 0.000 1.094 52 K CB 0.308 32.830 32.500 0.035 0.000 0.841 52 K HN 0.215 nan 8.250 nan 0.000 0.523 53 F N -1.403 118.550 119.950 0.005 0.000 2.706 53 F HA 0.283 4.763 4.527 -0.078 0.000 0.313 53 F C 1.139 176.944 175.800 0.009 0.000 1.096 53 F CA 0.021 58.025 58.000 0.007 0.000 1.219 53 F CB 1.861 40.863 39.000 0.004 0.000 1.051 53 F HN 0.095 nan 8.300 nan 0.000 0.568 54 G N 0.247 109.130 108.800 0.139 0.000 2.192 54 G HA2 -0.210 3.706 3.960 -0.074 0.000 0.193 54 G HA3 -0.210 3.706 3.960 -0.074 0.000 0.193 54 G C -0.142 174.801 174.900 0.072 0.000 0.999 54 G CA -0.238 44.911 45.100 0.082 0.000 0.659 54 G HN 0.026 nan 8.290 nan 0.000 0.503 55 V N 2.936 122.898 119.914 0.081 0.000 2.267 55 V HA 0.453 4.529 4.120 -0.074 0.000 0.254 55 V C 0.684 176.789 176.094 0.019 0.000 1.144 55 V CA 0.610 62.942 62.300 0.053 0.000 0.992 55 V CB 0.101 31.955 31.823 0.051 0.000 1.199 55 V HN 0.625 nan 8.190 nan 0.000 0.493 56 K N 2.751 123.160 120.400 0.016 0.000 2.350 56 K HA 0.911 5.187 4.320 -0.074 0.000 0.241 56 K C -0.142 176.457 176.600 -0.002 0.000 0.994 56 K CA -0.875 55.410 56.287 -0.003 0.000 0.839 56 K CB 1.997 34.499 32.500 0.002 0.000 1.244 56 K HN 0.332 nan 8.250 nan 0.000 0.443 57 A N 0.369 123.182 122.820 -0.011 0.000 2.567 57 A HA 0.385 4.660 4.320 -0.074 0.000 0.240 57 A C 1.206 178.790 177.584 -0.000 0.000 1.053 57 A CA 0.926 52.959 52.037 -0.007 0.000 0.755 57 A CB -1.291 17.700 19.000 -0.015 0.000 0.978 57 A HN 1.376 nan 8.150 nan 0.000 0.507 58 G N 1.047 109.848 108.800 0.002 0.000 2.157 58 G HA2 -0.180 3.736 3.960 -0.074 0.000 0.239 58 G HA3 -0.180 3.736 3.960 -0.074 0.000 0.239 58 G C 0.198 175.100 174.900 0.004 0.000 0.982 58 G CA 0.269 45.371 45.100 0.003 0.000 0.650 58 G HN 2.065 nan 8.290 nan 0.000 0.527 59 I N -0.943 119.630 120.570 0.005 0.000 2.385 59 I HA 0.691 4.817 4.170 -0.074 0.000 0.294 59 I C -1.999 174.121 176.117 0.004 0.000 0.988 59 I CA -2.953 58.353 61.300 0.009 0.000 1.265 59 I CB 1.345 39.356 38.000 0.018 0.000 1.388 59 I HN -0.140 nan 8.210 nan 0.000 0.480 60 P HA -0.044 nan 4.420 nan 0.000 0.259 60 P C 0.902 178.194 177.300 -0.013 0.000 1.155 60 P CA 0.556 63.654 63.100 -0.004 0.000 0.759 60 P CB 0.457 32.163 31.700 0.010 0.000 0.753 61 I N 3.405 123.951 120.570 -0.041 0.000 2.335 61 I HA -0.255 3.871 4.170 -0.074 0.000 0.251 61 I C 2.320 178.389 176.117 -0.080 0.000 1.129 61 I CA 1.376 62.636 61.300 -0.066 0.000 1.402 61 I CB -0.470 37.461 38.000 -0.115 0.000 1.069 61 I HN 0.250 nan 8.210 nan 0.000 0.424 62 V N -1.472 118.401 119.914 -0.069 0.000 2.490 62 V HA -0.237 3.839 4.120 -0.074 0.000 0.250 62 V C 2.146 178.229 176.094 -0.018 0.000 1.061 62 V CA 1.727 63.992 62.300 -0.060 0.000 1.064 62 V CB -0.732 31.071 31.823 -0.035 0.000 0.670 62 V HN 0.313 nan 8.190 nan 0.000 0.461 63 E N 1.405 121.608 120.200 0.005 0.000 2.028 63 E HA 0.044 4.350 4.350 -0.074 0.000 0.191 63 E C 2.434 179.064 176.600 0.051 0.000 0.988 63 E CA 1.747 58.165 56.400 0.029 0.000 0.799 63 E CB -0.887 28.833 29.700 0.033 0.000 0.755 63 E HN 0.653 nan 8.360 nan 0.000 0.447 64 A N 0.672 123.532 122.820 0.067 0.000 1.971 64 A HA -0.318 3.958 4.320 -0.074 0.000 0.222 64 A C 2.039 179.732 177.584 0.182 0.000 1.182 64 A CA 2.200 54.324 52.037 0.146 0.000 0.649 64 A CB -0.460 18.668 19.000 0.213 0.000 0.818 64 A HN 0.048 nan 8.150 nan 0.000 0.458 65 K N -0.275 120.145 120.400 0.032 0.000 2.296 65 K HA -0.032 4.244 4.320 -0.074 0.000 0.200 65 K C 1.804 178.419 176.600 0.024 0.000 1.048 65 K CA 1.486 57.755 56.287 -0.029 0.000 0.966 65 K CB 0.014 32.404 32.500 -0.183 0.000 0.754 65 K HN 0.682 nan 8.250 nan 0.000 0.466 66 K N -1.077 119.341 120.400 0.030 0.000 2.367 66 K HA 0.132 4.407 4.320 -0.074 0.000 0.194 66 K C 1.091 177.720 176.600 0.049 0.000 1.027 66 K CA 0.613 56.920 56.287 0.033 0.000 1.075 66 K CB 0.261 32.777 32.500 0.027 0.000 0.845 66 K HN -0.068 nan 8.250 nan 0.000 0.529 67 I N 0.647 121.256 120.570 0.066 0.000 2.729 67 I HA 0.095 4.221 4.170 -0.074 0.000 0.256 67 I C 0.602 176.748 176.117 0.048 0.000 1.115 67 I CA 0.370 61.715 61.300 0.075 0.000 1.446 67 I CB 0.431 38.492 38.000 0.103 0.000 1.176 67 I HN 0.030 nan 8.210 nan 0.000 0.446 68 L N 2.586 123.848 121.223 0.065 0.000 2.581 68 L HA 0.296 4.592 4.340 -0.074 0.000 0.241 68 L C -1.731 175.221 176.870 0.137 0.000 1.265 68 L CA -1.000 53.855 54.840 0.025 0.000 0.954 68 L CB 0.606 42.634 42.059 -0.052 0.000 1.269 68 L HN 0.019 nan 8.230 nan 0.000 0.475 69 P HA -0.087 nan 4.420 nan 0.000 0.222 69 P C 0.978 178.344 177.300 0.111 0.000 1.153 69 P CA 0.870 64.047 63.100 0.129 0.000 0.798 69 P CB 0.257 31.989 31.700 0.054 0.000 0.796 70 N N 0.988 119.706 118.700 0.029 0.000 2.058 70 N HA -0.197 4.498 4.740 -0.074 0.000 0.200 70 N C 1.199 176.701 175.510 -0.014 0.000 1.033 70 N CA 1.528 54.566 53.050 -0.019 0.000 0.880 70 N CB -1.086 37.341 38.487 -0.099 0.000 1.069 70 N HN 0.148 nan 8.380 nan 0.000 0.461 71 A N 1.490 124.274 122.820 -0.060 0.000 2.552 71 A HA 0.128 4.404 4.320 -0.074 0.000 0.241 71 A C 0.324 177.764 177.584 -0.241 0.000 1.103 71 A CA 0.073 51.974 52.037 -0.227 0.000 0.789 71 A CB 0.208 18.940 19.000 -0.446 0.000 1.050 71 A HN 0.075 nan 8.150 nan 0.000 0.515 72 V N 1.025 120.745 119.914 -0.324 0.000 2.407 72 V HA 0.328 4.404 4.120 -0.074 0.000 0.278 72 V C -0.920 174.938 176.094 -0.394 0.000 1.037 72 V CA -0.043 62.134 62.300 -0.205 0.000 0.900 72 V CB 0.347 32.107 31.823 -0.105 0.000 0.983 72 V HN 0.624 nan 8.190 nan 0.000 0.459 73 Y N 5.416 125.748 120.300 0.054 0.000 2.331 73 Y HA 0.705 5.210 4.550 -0.074 0.000 0.338 73 Y C -0.023 175.967 175.900 0.150 0.000 0.976 73 Y CA -0.581 57.577 58.100 0.098 0.000 1.137 73 Y CB 1.399 39.946 38.460 0.144 0.000 1.172 73 Y HN 0.445 nan 8.280 nan 0.000 0.478 74 L N 5.793 127.160 121.223 0.241 0.000 2.362 74 L HA 0.627 4.923 4.340 -0.074 0.000 0.271 74 L C -2.354 174.694 176.870 0.297 0.000 1.002 74 L CA -2.333 52.647 54.840 0.233 0.000 0.818 74 L CB 2.016 44.156 42.059 0.134 0.000 1.298 74 L HN 0.375 nan 8.230 nan 0.000 0.420 75 P HA 0.096 nan 4.420 nan 0.000 0.306 75 P C -0.610 176.810 177.300 0.199 0.000 1.301 75 P CA -0.273 63.072 63.100 0.409 0.000 0.744 75 P CB 0.452 32.361 31.700 0.349 0.000 1.400 76 M N 0.083 119.768 119.600 0.142 0.000 2.067 76 M HA 0.193 4.628 4.480 -0.074 0.000 0.214 76 M C -0.692 175.574 176.300 -0.058 0.000 0.891 76 M CA -0.221 55.137 55.300 0.097 0.000 0.697 76 M CB -0.235 32.415 32.600 0.084 0.000 1.616 76 M HN 0.150 nan 8.290 nan 0.000 0.354 77 R N 1.486 121.847 120.500 -0.230 0.000 3.206 77 R HA -0.025 4.270 4.340 -0.074 0.000 0.209 77 R C 1.202 177.026 176.300 -0.793 0.000 1.632 77 R CA -0.115 55.733 56.100 -0.420 0.000 1.234 77 R CB 0.044 30.098 30.300 -0.409 0.000 1.270 77 R HN 0.333 nan 8.270 nan 0.000 0.665 78 K N 2.864 123.010 120.400 -0.423 0.000 2.147 78 K HA -0.221 4.055 4.320 -0.074 0.000 0.205 78 K C 1.418 177.874 176.600 -0.240 0.000 1.049 78 K CA 1.969 58.056 56.287 -0.333 0.000 0.936 78 K CB 0.197 32.646 32.500 -0.085 0.000 0.722 78 K HN 0.603 nan 8.250 nan 0.000 0.446 79 E N -0.173 119.916 120.200 -0.184 0.000 2.086 79 E HA -0.220 4.086 4.350 -0.074 0.000 0.200 79 E C 1.755 178.264 176.600 -0.152 0.000 1.012 79 E CA 1.848 58.187 56.400 -0.102 0.000 0.812 79 E CB -0.687 28.982 29.700 -0.051 0.000 0.743 79 E HN 0.073 nan 8.360 nan 0.000 0.453 80 V N 0.537 120.245 119.914 -0.343 0.000 2.307 80 V HA -0.250 3.826 4.120 -0.074 0.000 0.245 80 V C 2.189 178.198 176.094 -0.140 0.000 1.045 80 V CA 1.962 64.086 62.300 -0.293 0.000 1.024 80 V CB -0.828 30.732 31.823 -0.438 0.000 0.651 80 V HN 0.276 nan 8.190 nan 0.000 0.449 81 Y N 0.354 120.614 120.300 -0.066 0.000 2.181 81 Y HA -0.228 4.285 4.550 -0.062 0.000 0.288 81 Y C 2.613 178.661 175.900 0.247 0.000 1.146 81 Y CA 1.183 59.292 58.100 0.015 0.000 1.164 81 Y CB -1.343 37.033 38.460 -0.139 0.000 0.982 81 Y HN 0.230 nan 8.280 nan 0.000 0.515 82 Q N 0.873 120.847 119.800 0.289 0.000 2.082 82 Q HA -0.260 4.035 4.340 -0.074 0.000 0.211 82 Q C 2.077 178.188 176.000 0.184 0.000 1.002 82 Q CA 2.517 58.462 55.803 0.236 0.000 0.868 82 Q CB -0.348 28.468 28.738 0.130 0.000 0.931 82 Q HN 0.600 nan 8.270 nan 0.000 0.414 83 Q N -0.711 119.158 119.800 0.115 0.000 1.985 83 Q HA -0.171 4.125 4.340 -0.074 0.000 0.207 83 Q C 2.170 178.243 176.000 0.122 0.000 0.996 83 Q CA 2.086 57.939 55.803 0.083 0.000 0.851 83 Q CB -0.878 27.883 28.738 0.039 0.000 0.921 83 Q HN 0.367 nan 8.270 nan 0.000 0.418 84 V N 1.570 121.580 119.914 0.159 0.000 2.380 84 V HA -0.270 3.806 4.120 -0.074 0.000 0.251 84 V C 2.693 178.920 176.094 0.221 0.000 1.063 84 V CA 1.955 64.360 62.300 0.175 0.000 1.055 84 V CB -0.852 31.096 31.823 0.209 0.000 0.657 84 V HN 0.441 nan 8.190 nan 0.000 0.455 85 S N -0.442 115.477 115.700 0.364 0.000 2.343 85 S HA -0.241 4.184 4.470 -0.074 0.000 0.219 85 S C 2.291 177.006 174.600 0.192 0.000 1.033 85 S CA 2.140 60.543 58.200 0.339 0.000 1.014 85 S CB -0.435 63.004 63.200 0.398 0.000 0.915 85 S HN 0.565 nan 8.310 nan 0.000 0.435 86 S N 1.438 117.228 115.700 0.150 0.000 2.372 86 S HA -0.138 4.288 4.470 -0.074 0.000 0.227 86 S C 1.986 176.621 174.600 0.059 0.000 1.044 86 S CA 1.427 59.681 58.200 0.090 0.000 1.050 86 S CB -0.468 62.772 63.200 0.067 0.000 0.901 86 S HN 0.527 nan 8.310 nan 0.000 0.447 87 R N 0.266 120.797 120.500 0.051 0.000 2.139 87 R HA -0.102 4.194 4.340 -0.074 0.000 0.243 87 R C 2.151 178.449 176.300 -0.004 0.000 1.145 87 R CA 1.410 57.521 56.100 0.019 0.000 0.976 87 R CB -0.614 29.698 30.300 0.019 0.000 0.866 87 R HN 0.455 nan 8.270 nan 0.000 0.449 88 I N 0.494 121.059 120.570 -0.008 0.000 2.163 88 I HA -0.263 3.863 4.170 -0.074 0.000 0.240 88 I C 2.221 178.343 176.117 0.010 0.000 1.081 88 I CA 0.980 62.251 61.300 -0.049 0.000 1.353 88 I CB -0.230 37.638 38.000 -0.219 0.000 1.054 88 I HN 0.062 nan 8.210 nan 0.000 0.407 89 M N 0.463 120.101 119.600 0.064 0.000 2.331 89 M HA -0.228 4.208 4.480 -0.074 0.000 0.260 89 M C 1.734 178.018 176.300 -0.028 0.000 1.072 89 M CA 1.585 56.906 55.300 0.035 0.000 1.065 89 M CB -1.793 30.831 32.600 0.041 0.000 1.392 89 M HN 0.288 nan 8.290 nan 0.000 0.427 90 N N 0.466 119.142 118.700 -0.041 0.000 2.188 90 N HA -0.011 4.685 4.740 -0.074 0.000 0.184 90 N C 1.826 177.238 175.510 -0.163 0.000 1.018 90 N CA 1.000 54.002 53.050 -0.079 0.000 0.858 90 N CB -0.340 38.114 38.487 -0.054 0.000 0.989 90 N HN 0.405 nan 8.380 nan 0.000 0.426 91 L N 0.182 121.306 121.223 -0.165 0.000 2.072 91 L HA 0.003 4.298 4.340 -0.074 0.000 0.205 91 L C 1.980 178.506 176.870 -0.573 0.000 1.079 91 L CA 0.763 55.428 54.840 -0.291 0.000 0.752 91 L CB -0.680 41.338 42.059 -0.069 0.000 0.906 91 L HN 0.123 nan 8.230 nan 0.000 0.436 92 L N -0.411 120.669 121.223 -0.239 0.000 2.131 92 L HA -0.188 4.108 4.340 -0.074 0.000 0.210 92 L C 2.838 179.571 176.870 -0.229 0.000 1.092 92 L CA 1.230 55.983 54.840 -0.144 0.000 0.759 92 L CB -0.705 41.354 42.059 -0.001 0.000 0.903 92 L HN 0.291 nan 8.230 nan 0.000 0.435 93 R N 0.557 120.920 120.500 -0.228 0.000 2.075 93 R HA -0.168 4.128 4.340 -0.074 0.000 0.230 93 R C 2.184 178.338 176.300 -0.243 0.000 1.140 93 R CA 1.599 57.597 56.100 -0.169 0.000 0.928 93 R CB -0.310 29.921 30.300 -0.116 0.000 0.834 93 R HN 0.346 nan 8.270 nan 0.000 0.429 94 E N -0.457 119.519 120.200 -0.374 0.000 2.217 94 E HA -0.267 4.039 4.350 -0.074 0.000 0.219 94 E C 1.562 178.076 176.600 -0.143 0.000 1.070 94 E CA 2.145 58.362 56.400 -0.306 0.000 0.889 94 E CB -0.262 29.194 29.700 -0.406 0.000 0.768 94 E HN 0.466 nan 8.360 nan 0.000 0.465 95 Y N -0.871 119.441 120.300 0.020 0.000 2.490 95 Y HA 0.279 4.783 4.550 -0.077 0.000 0.281 95 Y C 0.484 176.400 175.900 0.027 0.000 1.174 95 Y CA 0.146 58.259 58.100 0.022 0.000 1.295 95 Y CB 0.414 38.888 38.460 0.022 0.000 1.062 95 Y HN -0.149 nan 8.280 nan 0.000 0.522 96 S N -0.235 115.523 115.700 0.096 0.000 2.596 96 S HA 0.248 4.673 4.470 -0.074 0.000 0.305 96 S C -1.236 173.386 174.600 0.036 0.000 1.086 96 S CA -0.774 57.471 58.200 0.076 0.000 0.909 96 S CB 0.847 64.109 63.200 0.103 0.000 1.106 96 S HN 0.083 nan 8.310 nan 0.000 0.450 97 E N 2.612 122.829 120.200 0.029 0.000 2.462 97 E HA 0.410 4.716 4.350 -0.074 0.000 0.255 97 E C -0.406 176.207 176.600 0.022 0.000 1.311 97 E CA -0.006 56.403 56.400 0.015 0.000 1.629 97 E CB 0.209 29.914 29.700 0.009 0.000 1.510 97 E HN 0.518 nan 8.360 nan 0.000 0.438 98 K N 1.056 121.476 120.400 0.033 0.000 3.365 98 K HA 0.213 4.488 4.320 -0.074 0.000 0.187 98 K C -0.376 176.257 176.600 0.055 0.000 1.062 98 K CA -0.231 56.078 56.287 0.037 0.000 0.882 98 K CB 0.652 33.175 32.500 0.038 0.000 0.750 98 K HN 0.258 nan 8.250 nan 0.000 0.479 99 I N 2.193 122.792 120.570 0.049 0.000 2.357 99 I HA 0.011 4.136 4.170 -0.074 0.000 0.300 99 I C 0.153 176.316 176.117 0.076 0.000 1.159 99 I CA 0.126 61.465 61.300 0.065 0.000 1.339 99 I CB 0.032 38.051 38.000 0.033 0.000 1.458 99 I HN 0.273 nan 8.210 nan 0.000 0.577 100 E N 7.911 128.182 120.200 0.118 0.000 1.944 100 E HA 0.156 4.462 4.350 -0.074 0.000 0.272 100 E C -0.429 176.274 176.600 0.171 0.000 1.195 100 E CA -0.446 56.029 56.400 0.125 0.000 0.926 100 E CB 0.407 30.175 29.700 0.112 0.000 1.051 100 E HN 0.647 nan 8.360 nan 0.000 0.404 101 I N 4.022 124.649 120.570 0.096 0.000 2.588 101 I HA 0.123 4.248 4.170 -0.074 0.000 0.283 101 I C 0.753 176.917 176.117 0.080 0.000 1.119 101 I CA -0.036 61.303 61.300 0.065 0.000 1.419 101 I CB 1.305 39.320 38.000 0.025 0.000 1.394 101 I HN 0.667 nan 8.210 nan 0.000 0.562 102 A N 4.562 127.423 122.820 0.068 0.000 2.939 102 A HA 0.439 4.715 4.320 -0.074 0.000 0.207 102 A C 0.473 178.053 177.584 -0.007 0.000 1.881 102 A CA 0.223 52.296 52.037 0.060 0.000 1.796 102 A CB -0.444 18.637 19.000 0.136 0.000 1.411 102 A HN 0.658 nan 8.150 nan 0.000 0.422 103 S N -0.386 115.292 115.700 -0.036 0.000 2.589 103 S HA 0.216 4.641 4.470 -0.074 0.000 0.265 103 S C 1.191 175.708 174.600 -0.139 0.000 1.342 103 S CA 0.225 58.386 58.200 -0.065 0.000 1.005 103 S CB 0.184 63.337 63.200 -0.079 0.000 0.909 103 S HN 0.886 nan 8.310 nan 0.000 0.555 104 I N 0.456 120.990 120.570 -0.059 0.000 2.290 104 I HA -0.263 3.863 4.170 -0.074 0.000 0.253 104 I C 0.670 176.567 176.117 -0.366 0.000 1.112 104 I CA 2.182 63.462 61.300 -0.033 0.000 1.377 104 I CB -0.268 37.884 38.000 0.253 0.000 1.060 104 I HN 0.902 nan 8.210 nan 0.000 0.428 105 D N 0.427 120.486 120.400 -0.569 0.000 3.163 105 D HA 0.310 4.906 4.640 -0.074 0.000 0.284 105 D C -0.344 175.195 176.300 -1.268 0.000 1.368 105 D CA -0.205 53.098 54.000 -1.162 0.000 0.895 105 D CB 0.094 40.475 40.800 -0.700 0.000 1.061 105 D HN 0.402 nan 8.370 nan 0.000 0.496 106 E N -0.917 118.578 120.200 -1.175 0.000 2.419 106 E HA 0.609 4.915 4.350 -0.074 0.000 0.285 106 E C -1.938 174.396 176.600 -0.443 0.000 1.079 106 E CA -0.909 55.060 56.400 -0.717 0.000 0.864 106 E CB 1.796 31.327 29.700 -0.283 0.000 1.216 106 E HN 0.273 nan 8.360 nan 0.000 0.428 107 A N 1.604 124.196 122.820 -0.380 0.000 2.569 107 A HA 0.608 4.883 4.320 -0.074 0.000 0.292 107 A C -2.389 175.109 177.584 -0.143 0.000 1.032 107 A CA -0.667 51.285 52.037 -0.141 0.000 0.669 107 A CB 0.802 19.743 19.000 -0.098 0.000 1.290 107 A HN 0.434 nan 8.150 nan 0.000 0.422 108 Y N 0.839 121.226 120.300 0.146 0.000 2.373 108 Y HA 0.608 5.120 4.550 -0.063 0.000 0.336 108 Y C -0.431 175.537 175.900 0.113 0.000 0.979 108 Y CA -0.857 57.358 58.100 0.191 0.000 1.080 108 Y CB 1.940 40.504 38.460 0.174 0.000 1.190 108 Y HN 0.533 nan 8.280 nan 0.000 0.446 109 L N 3.309 124.684 121.223 0.254 0.000 2.322 109 L HA 0.317 4.613 4.340 -0.074 0.000 0.279 109 L C -0.114 176.859 176.870 0.173 0.000 1.036 109 L CA -0.742 54.205 54.840 0.179 0.000 0.807 109 L CB 1.432 43.579 42.059 0.146 0.000 1.226 109 L HN 0.627 nan 8.230 nan 0.000 0.433 110 D N 2.962 123.436 120.400 0.124 0.000 2.557 110 D HA 0.173 4.768 4.640 -0.074 0.000 0.236 110 D C 1.205 177.555 176.300 0.083 0.000 1.154 110 D CA -0.256 53.802 54.000 0.098 0.000 0.985 110 D CB 0.211 41.048 40.800 0.063 0.000 1.010 110 D HN 0.501 nan 8.370 nan 0.000 0.516 111 I N -0.960 119.668 120.570 0.096 0.000 3.620 111 I HA 0.037 4.163 4.170 -0.074 0.000 0.305 111 I C 0.965 177.115 176.117 0.056 0.000 1.243 111 I CA -0.104 61.246 61.300 0.083 0.000 1.196 111 I CB -0.172 37.888 38.000 0.099 0.000 1.004 111 I HN -0.094 nan 8.210 nan 0.000 0.487 112 S N 1.570 117.296 115.700 0.042 0.000 2.559 112 S HA -0.123 4.302 4.470 -0.074 0.000 0.250 112 S C 0.984 175.589 174.600 0.008 0.000 0.977 112 S CA 1.294 59.503 58.200 0.015 0.000 0.958 112 S CB -0.412 62.792 63.200 0.007 0.000 0.751 112 S HN 0.648 nan 8.310 nan 0.000 0.534 113 D N 0.989 121.401 120.400 0.021 0.000 2.431 113 D HA 0.097 4.692 4.640 -0.074 0.000 0.235 113 D C 0.775 177.088 176.300 0.021 0.000 0.980 113 D CA 0.669 54.680 54.000 0.018 0.000 0.912 113 D CB 0.079 40.893 40.800 0.022 0.000 1.056 113 D HN 0.265 nan 8.370 nan 0.000 0.494 114 K N 1.172 121.592 120.400 0.033 0.000 3.101 114 K HA 0.304 4.580 4.320 -0.074 0.000 0.229 114 K C -0.639 175.981 176.600 0.033 0.000 1.232 114 K CA -0.146 56.163 56.287 0.035 0.000 1.210 114 K CB 1.086 33.617 32.500 0.051 0.000 1.284 114 K HN -0.029 nan 8.250 nan 0.000 0.448 115 V N -3.026 116.901 119.914 0.021 0.000 3.048 115 V HA 0.366 4.442 4.120 -0.074 0.000 0.303 115 V C 0.155 176.244 176.094 -0.009 0.000 1.214 115 V CA -1.239 61.069 62.300 0.014 0.000 0.984 115 V CB 2.020 33.856 31.823 0.021 0.000 1.054 115 V HN 0.140 nan 8.190 nan 0.000 0.430 116 R N 0.939 121.432 120.500 -0.012 0.000 2.237 116 R HA 0.366 4.662 4.340 -0.074 0.000 0.195 116 R C -0.212 176.054 176.300 -0.057 0.000 0.956 116 R CA 0.947 57.030 56.100 -0.028 0.000 1.029 116 R CB 0.209 30.500 30.300 -0.014 0.000 0.972 116 R HN 0.999 nan 8.270 nan 0.000 0.493 117 D N -3.293 117.074 120.400 -0.055 0.000 2.838 117 D HA 0.017 4.613 4.640 -0.074 0.000 0.334 117 D C -0.134 176.139 176.300 -0.044 0.000 1.315 117 D CA -0.740 53.205 54.000 -0.092 0.000 0.917 117 D CB -0.185 40.600 40.800 -0.024 0.000 1.435 117 D HN -0.278 nan 8.370 nan 0.000 0.517 118 Y N -0.369 119.962 120.300 0.052 0.000 2.365 118 Y HA 0.147 4.652 4.550 -0.073 0.000 0.293 118 Y C 2.406 178.371 175.900 0.108 0.000 1.119 118 Y CA 0.465 58.612 58.100 0.079 0.000 1.203 118 Y CB -0.194 38.315 38.460 0.081 0.000 1.026 118 Y HN 0.290 nan 8.280 nan 0.000 0.549 119 R N 1.323 121.959 120.500 0.227 0.000 2.112 119 R HA -0.237 4.058 4.340 -0.074 0.000 0.242 119 R C 1.666 178.055 176.300 0.149 0.000 1.137 119 R CA 2.213 58.398 56.100 0.140 0.000 0.944 119 R CB -0.431 29.911 30.300 0.069 0.000 0.857 119 R HN 0.450 nan 8.270 nan 0.000 0.435 120 E N -0.620 119.650 120.200 0.117 0.000 2.150 120 E HA -0.108 4.197 4.350 -0.074 0.000 0.193 120 E C 1.893 178.561 176.600 0.113 0.000 0.985 120 E CA 0.922 57.376 56.400 0.090 0.000 0.814 120 E CB -0.060 29.672 29.700 0.054 0.000 0.752 120 E HN 0.463 nan 8.360 nan 0.000 0.466 121 A N 0.539 123.455 122.820 0.160 0.000 1.902 121 A HA -0.214 4.062 4.320 -0.074 0.000 0.217 121 A C 1.896 179.564 177.584 0.140 0.000 1.181 121 A CA 1.176 53.308 52.037 0.158 0.000 0.623 121 A CB -0.808 18.336 19.000 0.240 0.000 0.818 121 A HN 0.326 nan 8.150 nan 0.000 0.443 122 Y N 0.739 121.080 120.300 0.068 0.000 2.114 122 Y HA -0.278 4.231 4.550 -0.068 0.000 0.282 122 Y C 2.647 178.553 175.900 0.010 0.000 1.165 122 Y CA 2.138 60.258 58.100 0.033 0.000 1.148 122 Y CB -0.138 38.339 38.460 0.027 0.000 0.972 122 Y HN 0.484 nan 8.280 nan 0.000 0.504 123 N N 0.373 119.194 118.700 0.201 0.000 2.104 123 N HA -0.222 4.474 4.740 -0.074 0.000 0.190 123 N C 1.939 177.467 175.510 0.030 0.000 1.024 123 N CA 1.492 54.601 53.050 0.098 0.000 0.853 123 N CB -0.313 38.210 38.487 0.059 0.000 1.008 123 N HN 0.401 nan 8.380 nan 0.000 0.424 124 L N 1.153 122.385 121.223 0.015 0.000 2.027 124 L HA 0.048 4.343 4.340 -0.074 0.000 0.206 124 L C 2.420 179.244 176.870 -0.078 0.000 1.074 124 L CA 1.942 56.748 54.840 -0.057 0.000 0.745 124 L CB -1.095 40.947 42.059 -0.029 0.000 0.898 124 L HN 0.183 nan 8.230 nan 0.000 0.433 125 G N -0.378 108.401 108.800 -0.035 0.000 2.475 125 G HA2 -0.261 3.655 3.960 -0.074 0.000 0.220 125 G HA3 -0.261 3.655 3.960 -0.074 0.000 0.220 125 G C 1.550 176.413 174.900 -0.061 0.000 1.125 125 G CA 1.296 46.359 45.100 -0.062 0.000 0.755 125 G HN 0.440 nan 8.290 nan 0.000 0.565 126 L N -0.408 120.798 121.223 -0.029 0.000 2.179 126 L HA 0.072 4.367 4.340 -0.074 0.000 0.208 126 L C 2.648 179.489 176.870 -0.049 0.000 1.096 126 L CA 0.985 55.817 54.840 -0.013 0.000 0.779 126 L CB -0.340 41.741 42.059 0.037 0.000 0.922 126 L HN 0.325 nan 8.230 nan 0.000 0.443 127 E N 1.122 121.265 120.200 -0.095 0.000 2.007 127 E HA -0.232 4.073 4.350 -0.074 0.000 0.194 127 E C 2.240 178.730 176.600 -0.184 0.000 0.999 127 E CA 1.459 57.761 56.400 -0.163 0.000 0.811 127 E CB -0.032 29.507 29.700 -0.267 0.000 0.762 127 E HN 0.317 nan 8.360 nan 0.000 0.450 128 I N 1.233 121.667 120.570 -0.227 0.000 2.087 128 I HA -0.355 3.771 4.170 -0.074 0.000 0.240 128 I C 2.668 178.786 176.117 0.002 0.000 1.054 128 I CA 1.684 62.948 61.300 -0.060 0.000 1.311 128 I CB -0.373 37.659 38.000 0.053 0.000 1.024 128 I HN 0.090 nan 8.210 nan 0.000 0.402 129 K N 0.522 120.907 120.400 -0.026 0.000 2.113 129 K HA -0.246 4.029 4.320 -0.074 0.000 0.208 129 K C 1.905 178.494 176.600 -0.020 0.000 1.047 129 K CA 1.854 58.126 56.287 -0.024 0.000 0.928 129 K CB -0.085 32.398 32.500 -0.029 0.000 0.716 129 K HN 0.226 nan 8.250 nan 0.000 0.446 130 N N 0.343 119.028 118.700 -0.024 0.000 2.409 130 N HA -0.083 4.613 4.740 -0.074 0.000 0.179 130 N C 1.313 176.819 175.510 -0.006 0.000 1.032 130 N CA 0.871 53.912 53.050 -0.016 0.000 0.898 130 N CB 0.143 38.617 38.487 -0.021 0.000 0.971 130 N HN 0.080 nan 8.380 nan 0.000 0.441 131 K N 0.484 120.888 120.400 0.007 0.000 2.166 131 K HA 0.267 4.542 4.320 -0.074 0.000 0.201 131 K C 1.740 178.357 176.600 0.029 0.000 1.052 131 K CA 0.405 56.717 56.287 0.043 0.000 0.969 131 K CB -0.047 32.527 32.500 0.123 0.000 0.761 131 K HN 0.064 nan 8.250 nan 0.000 0.459 132 I N 0.466 121.044 120.570 0.013 0.000 2.286 132 I HA -0.238 3.888 4.170 -0.074 0.000 0.248 132 I C 1.947 178.032 176.117 -0.052 0.000 1.115 132 I CA 0.592 61.867 61.300 -0.042 0.000 1.392 132 I CB -0.169 37.777 38.000 -0.089 0.000 1.065 132 I HN 0.131 nan 8.210 nan 0.000 0.418 133 L N 0.781 121.983 121.223 -0.034 0.000 1.988 133 L HA -0.175 4.120 4.340 -0.074 0.000 0.207 133 L C 2.388 179.249 176.870 -0.015 0.000 1.071 133 L CA 1.918 56.742 54.840 -0.026 0.000 0.744 133 L CB -0.654 41.396 42.059 -0.015 0.000 0.893 133 L HN 0.036 nan 8.230 nan 0.000 0.433 134 E N 0.195 120.391 120.200 -0.007 0.000 2.048 134 E HA -0.236 4.069 4.350 -0.074 0.000 0.202 134 E C 2.157 178.756 176.600 -0.002 0.000 1.021 134 E CA 1.622 58.022 56.400 -0.001 0.000 0.825 134 E CB -0.251 29.452 29.700 0.005 0.000 0.756 134 E HN 0.364 nan 8.360 nan 0.000 0.454 135 K N -0.031 120.367 120.400 -0.003 0.000 2.186 135 K HA 0.022 4.297 4.320 -0.074 0.000 0.202 135 K C 1.157 177.751 176.600 -0.010 0.000 1.052 135 K CA 0.710 56.995 56.287 -0.003 0.000 0.965 135 K CB 0.366 32.867 32.500 0.002 0.000 0.746 135 K HN 0.167 nan 8.250 nan 0.000 0.457 136 E N 0.152 120.338 120.200 -0.023 0.000 2.601 136 E HA 0.062 4.367 4.350 -0.074 0.000 0.219 136 E C -0.310 176.273 176.600 -0.028 0.000 0.964 136 E CA -0.204 56.180 56.400 -0.026 0.000 1.050 136 E CB 0.835 30.510 29.700 -0.042 0.000 1.068 136 E HN 0.036 nan 8.360 nan 0.000 0.496 137 K N 1.143 121.528 120.400 -0.025 0.000 3.035 137 K HA -0.153 4.122 4.320 -0.074 0.000 0.262 137 K C -0.621 175.961 176.600 -0.029 0.000 1.024 137 K CA 0.330 56.606 56.287 -0.019 0.000 0.748 137 K CB -0.673 31.823 32.500 -0.007 0.000 1.247 137 K HN 0.084 nan 8.250 nan 0.000 0.482 138 I N 2.223 122.760 120.570 -0.055 0.000 2.382 138 I HA 0.061 4.187 4.170 -0.074 0.000 0.285 138 I C 0.855 176.922 176.117 -0.083 0.000 1.007 138 I CA -0.339 60.913 61.300 -0.080 0.000 1.142 138 I CB 1.002 38.934 38.000 -0.113 0.000 1.289 138 I HN 0.215 nan 8.210 nan 0.000 0.453 139 T N 5.143 119.666 114.554 -0.053 0.000 2.916 139 T HA 0.449 4.755 4.350 -0.074 0.000 0.303 139 T C -0.034 174.641 174.700 -0.042 0.000 1.025 139 T CA -0.368 61.716 62.100 -0.026 0.000 1.142 139 T CB 0.857 69.743 68.868 0.031 0.000 0.947 139 T HN 0.461 nan 8.240 nan 0.000 0.544 140 V N 0.302 120.201 119.914 -0.025 0.000 3.049 140 V HA 0.764 4.839 4.120 -0.074 0.000 0.309 140 V C -0.311 175.776 176.094 -0.012 0.000 1.148 140 V CA -0.967 61.333 62.300 -0.001 0.000 0.990 140 V CB 2.019 33.852 31.823 0.017 0.000 1.039 140 V HN 0.915 nan 8.190 nan 0.000 0.430 141 T N 3.582 118.121 114.554 -0.025 0.000 2.853 141 T HA 0.546 4.852 4.350 -0.074 0.000 0.317 141 T C 0.027 174.659 174.700 -0.115 0.000 1.059 141 T CA -0.120 61.954 62.100 -0.044 0.000 0.954 141 T CB 0.681 69.548 68.868 -0.002 0.000 0.994 141 T HN 1.317 nan 8.240 nan 0.000 0.479 142 V N 1.885 121.734 119.914 -0.109 0.000 2.953 142 V HA 0.981 5.057 4.120 -0.074 0.000 0.304 142 V C 0.443 176.491 176.094 -0.076 0.000 1.073 142 V CA -0.441 61.781 62.300 -0.131 0.000 1.064 142 V CB 1.086 32.842 31.823 -0.110 0.000 1.047 142 V HN 0.843 nan 8.190 nan 0.000 0.478 143 G N 3.002 111.802 108.800 0.001 0.000 2.667 143 G HA2 0.749 4.665 3.960 -0.074 0.000 0.298 143 G HA3 0.749 4.665 3.960 -0.074 0.000 0.298 143 G C -1.396 173.574 174.900 0.115 0.000 1.377 143 G CA -0.873 44.278 45.100 0.086 0.000 0.964 143 G HN 0.932 nan 8.290 nan 0.000 0.493 144 I N 0.754 121.358 120.570 0.057 0.000 2.607 144 I HA 0.660 4.786 4.170 -0.074 0.000 0.290 144 I C -0.029 176.097 176.117 0.016 0.000 1.129 144 I CA -0.664 60.670 61.300 0.057 0.000 1.042 144 I CB 2.152 40.138 38.000 -0.023 0.000 1.242 144 I HN 0.640 nan 8.210 nan 0.000 0.421 145 S N 3.305 119.078 115.700 0.121 0.000 4.006 145 S HA 0.350 4.776 4.470 -0.074 0.000 0.292 145 S C 0.157 174.941 174.600 0.306 0.000 1.069 145 S CA -0.478 57.788 58.200 0.110 0.000 1.237 145 S CB 0.971 64.262 63.200 0.152 0.000 1.706 145 S HN 0.663 nan 8.310 nan 0.000 0.569 146 K N 0.587 121.177 120.400 0.316 0.000 2.284 146 K HA 0.207 4.482 4.320 -0.074 0.000 0.198 146 K C -0.194 176.546 176.600 0.233 0.000 1.048 146 K CA 0.628 57.089 56.287 0.290 0.000 0.987 146 K CB -0.222 32.439 32.500 0.268 0.000 0.800 146 K HN 0.563 nan 8.250 nan 0.000 0.486 147 N N -0.505 118.352 118.700 0.261 0.000 2.396 147 N HA 0.162 4.858 4.740 -0.074 0.000 0.275 147 N C -0.379 175.196 175.510 0.108 0.000 1.218 147 N CA -0.909 52.228 53.050 0.144 0.000 0.812 147 N CB 1.206 39.763 38.487 0.116 0.000 1.592 147 N HN -0.321 nan 8.380 nan 0.000 0.480 148 K N -0.326 120.075 120.400 0.001 0.000 2.228 148 K HA -0.143 4.133 4.320 -0.074 0.000 0.205 148 K C 1.051 177.610 176.600 -0.069 0.000 1.045 148 K CA 1.512 57.709 56.287 -0.150 0.000 0.931 148 K CB -0.282 31.855 32.500 -0.606 0.000 0.727 148 K HN 0.413 nan 8.250 nan 0.000 0.458 149 V N 0.126 119.995 119.914 -0.075 0.000 2.249 149 V HA -0.177 3.899 4.120 -0.074 0.000 0.239 149 V C 1.787 177.810 176.094 -0.118 0.000 1.038 149 V CA 1.528 63.712 62.300 -0.194 0.000 1.005 149 V CB -0.542 31.015 31.823 -0.444 0.000 0.646 149 V HN 0.102 nan 8.190 nan 0.000 0.455 150 F N 1.290 121.250 119.950 0.017 0.000 2.154 150 F HA -0.217 4.266 4.527 -0.074 0.000 0.301 150 F C 2.468 178.291 175.800 0.039 0.000 1.087 150 F CA 1.220 59.232 58.000 0.019 0.000 1.274 150 F CB -1.424 37.592 39.000 0.027 0.000 1.009 150 F HN 0.111 nan 8.300 nan 0.000 0.485 151 A N -0.153 122.815 122.820 0.246 0.000 1.892 151 A HA -0.298 3.977 4.320 -0.074 0.000 0.218 151 A C 2.310 180.013 177.584 0.199 0.000 1.188 151 A CA 2.209 54.390 52.037 0.241 0.000 0.631 151 A CB -0.836 18.361 19.000 0.328 0.000 0.822 151 A HN 0.391 nan 8.150 nan 0.000 0.447 152 K N -0.407 119.958 120.400 -0.059 0.000 2.097 152 K HA -0.046 4.230 4.320 -0.074 0.000 0.205 152 K C 1.759 178.392 176.600 0.054 0.000 1.050 152 K CA 1.450 57.571 56.287 -0.277 0.000 0.938 152 K CB -0.330 31.837 32.500 -0.556 0.000 0.718 152 K HN 0.507 nan 8.250 nan 0.000 0.442 153 I N 1.114 121.724 120.570 0.067 0.000 2.202 153 I HA -0.215 3.911 4.170 -0.074 0.000 0.242 153 I C 2.465 178.650 176.117 0.114 0.000 1.091 153 I CA 1.165 62.523 61.300 0.096 0.000 1.368 153 I CB -0.464 37.614 38.000 0.130 0.000 1.058 153 I HN 0.198 nan 8.210 nan 0.000 0.410 154 A N 0.820 123.716 122.820 0.127 0.000 2.032 154 A HA -0.215 4.061 4.320 -0.074 0.000 0.221 154 A C 2.479 180.116 177.584 0.089 0.000 1.165 154 A CA 2.143 54.233 52.037 0.088 0.000 0.645 154 A CB -0.769 18.272 19.000 0.067 0.000 0.807 154 A HN 0.482 nan 8.150 nan 0.000 0.453 155 A N -0.136 122.776 122.820 0.153 0.000 1.878 155 A HA -0.033 4.243 4.320 -0.074 0.000 0.213 155 A C 1.673 179.331 177.584 0.122 0.000 1.192 155 A CA 1.458 53.582 52.037 0.146 0.000 0.619 155 A CB -0.498 18.661 19.000 0.265 0.000 0.837 155 A HN 0.402 nan 8.150 nan 0.000 0.446 156 D N -0.053 120.430 120.400 0.138 0.000 2.228 156 D HA -0.179 4.417 4.640 -0.074 0.000 0.203 156 D C 1.888 178.231 176.300 0.073 0.000 0.988 156 D CA 1.177 55.240 54.000 0.105 0.000 0.864 156 D CB -0.322 40.531 40.800 0.089 0.000 0.928 156 D HN 0.480 nan 8.370 nan 0.000 0.469 157 M N 0.264 119.902 119.600 0.062 0.000 2.226 157 M HA -0.044 4.392 4.480 -0.074 0.000 0.261 157 M C 1.405 177.718 176.300 0.022 0.000 1.095 157 M CA 1.144 56.466 55.300 0.037 0.000 1.100 157 M CB -0.442 32.177 32.600 0.033 0.000 1.240 157 M HN -0.086 nan 8.290 nan 0.000 0.444 158 A N 1.001 123.831 122.820 0.016 0.000 3.074 158 A HA 0.067 4.342 4.320 -0.074 0.000 0.251 158 A C 1.393 178.977 177.584 -0.000 0.000 1.695 158 A CA 0.090 52.127 52.037 -0.000 0.000 1.343 158 A CB -0.693 18.307 19.000 0.001 0.000 1.078 158 A HN 0.403 nan 8.150 nan 0.000 0.644 159 K N 1.046 121.450 120.400 0.007 0.000 2.020 159 K HA -0.082 4.194 4.320 -0.074 0.000 0.212 159 K C -1.552 175.087 176.600 0.064 0.000 1.050 159 K CA 1.149 57.467 56.287 0.052 0.000 0.929 159 K CB -0.795 31.767 32.500 0.103 0.000 0.714 159 K HN 0.465 nan 8.250 nan 0.000 0.443 160 P HA 0.044 nan 4.420 nan 0.000 0.287 160 P C -0.798 176.528 177.300 0.044 0.000 1.281 160 P CA -0.052 63.069 63.100 0.034 0.000 0.781 160 P CB 0.522 32.044 31.700 -0.297 0.000 0.903 161 N N 1.948 120.708 118.700 0.100 0.000 2.652 161 N HA -0.169 4.527 4.740 -0.074 0.000 0.281 161 N C -0.314 175.210 175.510 0.023 0.000 1.084 161 N CA 1.480 54.566 53.050 0.059 0.000 0.775 161 N CB -1.073 37.458 38.487 0.073 0.000 0.923 161 N HN 0.754 nan 8.380 nan 0.000 0.558 162 G N 0.499 109.305 108.800 0.010 0.000 2.727 162 G HA2 0.786 4.702 3.960 -0.074 0.000 0.289 162 G HA3 0.786 4.702 3.960 -0.074 0.000 0.289 162 G C -1.156 173.725 174.900 -0.031 0.000 1.418 162 G CA -0.524 44.574 45.100 -0.004 0.000 0.818 162 G HN 0.541 nan 8.290 nan 0.000 0.486 163 I N -0.366 120.175 120.570 -0.047 0.000 2.702 163 I HA 0.604 4.730 4.170 -0.074 0.000 0.287 163 I C -1.450 174.559 176.117 -0.181 0.000 1.342 163 I CA -0.683 60.529 61.300 -0.147 0.000 1.063 163 I CB 1.875 39.748 38.000 -0.210 0.000 1.331 163 I HN 0.529 nan 8.210 nan 0.000 0.427 164 K N 5.906 126.178 120.400 -0.213 0.000 2.477 164 K HA 0.745 5.020 4.320 -0.074 0.000 0.255 164 K C -2.033 174.454 176.600 -0.189 0.000 0.952 164 K CA -0.714 55.497 56.287 -0.127 0.000 0.826 164 K CB 2.672 35.154 32.500 -0.029 0.000 1.331 164 K HN 0.396 nan 8.250 nan 0.000 0.437 165 V N 5.129 125.001 119.914 -0.070 0.000 2.380 165 V HA 0.333 4.409 4.120 -0.074 0.000 0.286 165 V C -0.230 175.761 176.094 -0.171 0.000 1.015 165 V CA -0.663 61.557 62.300 -0.133 0.000 0.834 165 V CB 1.283 33.086 31.823 -0.034 0.000 1.009 165 V HN 0.674 nan 8.190 nan 0.000 0.428 166 I N 5.727 126.175 120.570 -0.204 0.000 2.293 166 I HA 0.127 4.252 4.170 -0.074 0.000 0.299 166 I C 0.903 176.818 176.117 -0.337 0.000 1.153 166 I CA -0.403 60.769 61.300 -0.213 0.000 1.302 166 I CB 0.203 38.111 38.000 -0.153 0.000 1.460 166 I HN 0.723 nan 8.210 nan 0.000 0.552 167 D N 3.806 124.012 120.400 -0.322 0.000 2.111 167 D HA -0.102 4.494 4.640 -0.074 0.000 0.247 167 D C 0.739 176.983 176.300 -0.092 0.000 1.266 167 D CA 0.104 53.978 54.000 -0.209 0.000 0.959 167 D CB 0.627 41.402 40.800 -0.041 0.000 1.258 167 D HN 0.263 nan 8.370 nan 0.000 0.534 168 D N -0.934 119.477 120.400 0.019 0.000 2.084 168 D HA -0.115 4.480 4.640 -0.074 0.000 0.196 168 D C 1.948 178.200 176.300 -0.081 0.000 0.985 168 D CA 1.142 55.127 54.000 -0.025 0.000 0.826 168 D CB -0.309 40.508 40.800 0.029 0.000 0.978 168 D HN 0.534 nan 8.370 nan 0.000 0.456 169 E N 0.721 120.890 120.200 -0.051 0.000 2.068 169 E HA -0.250 4.055 4.350 -0.074 0.000 0.207 169 E C 1.955 178.497 176.600 -0.096 0.000 1.032 169 E CA 1.017 57.383 56.400 -0.057 0.000 0.839 169 E CB -0.181 29.498 29.700 -0.036 0.000 0.758 169 E HN 0.386 nan 8.360 nan 0.000 0.457 170 E N 0.574 120.702 120.200 -0.119 0.000 2.268 170 E HA -0.114 4.192 4.350 -0.074 0.000 0.195 170 E C 2.162 178.618 176.600 -0.241 0.000 0.995 170 E CA 0.201 56.517 56.400 -0.140 0.000 0.836 170 E CB 0.226 29.853 29.700 -0.122 0.000 0.763 170 E HN 0.047 nan 8.360 nan 0.000 0.491 171 V N 1.667 121.366 119.914 -0.359 0.000 2.324 171 V HA -0.283 3.792 4.120 -0.074 0.000 0.250 171 V C 2.214 178.080 176.094 -0.380 0.000 1.060 171 V CA 1.767 63.661 62.300 -0.678 0.000 1.042 171 V CB -0.263 31.174 31.823 -0.644 0.000 0.650 171 V HN 0.194 nan 8.190 nan 0.000 0.450 172 K N 0.354 120.641 120.400 -0.187 0.000 2.186 172 K HA -0.061 4.215 4.320 -0.074 0.000 0.202 172 K C 2.090 178.660 176.600 -0.050 0.000 1.052 172 K CA 1.167 57.406 56.287 -0.081 0.000 0.965 172 K CB -0.426 32.043 32.500 -0.051 0.000 0.746 172 K HN 0.640 nan 8.250 nan 0.000 0.457 173 R N 0.896 121.358 120.500 -0.063 0.000 2.153 173 R HA 0.116 4.411 4.340 -0.074 0.000 0.218 173 R C 2.160 178.448 176.300 -0.021 0.000 1.072 173 R CA 0.398 56.477 56.100 -0.035 0.000 0.990 173 R CB -0.525 29.753 30.300 -0.036 0.000 0.889 173 R HN -0.017 nan 8.270 nan 0.000 0.452 174 L N 1.119 122.323 121.223 -0.031 0.000 1.955 174 L HA -0.187 4.109 4.340 -0.074 0.000 0.213 174 L C 2.548 179.448 176.870 0.050 0.000 1.072 174 L CA 1.672 56.523 54.840 0.018 0.000 0.755 174 L CB -0.453 41.635 42.059 0.049 0.000 0.888 174 L HN 0.184 nan 8.230 nan 0.000 0.432 175 I N -0.542 120.074 120.570 0.076 0.000 2.182 175 I HA -0.442 3.684 4.170 -0.074 0.000 0.248 175 I C 2.776 178.916 176.117 0.039 0.000 1.073 175 I CA 1.623 62.970 61.300 0.079 0.000 1.335 175 I CB -0.304 37.746 38.000 0.084 0.000 1.031 175 I HN 0.264 nan 8.210 nan 0.000 0.420 176 R N 0.087 120.602 120.500 0.024 0.000 2.062 176 R HA -0.096 4.200 4.340 -0.074 0.000 0.229 176 R C 1.126 177.434 176.300 0.014 0.000 1.128 176 R CA 1.216 57.324 56.100 0.014 0.000 0.960 176 R CB -0.128 30.177 30.300 0.007 0.000 0.855 176 R HN 0.362 nan 8.270 nan 0.000 0.432 177 E N 0.304 120.512 120.200 0.014 0.000 2.736 177 E HA 0.196 4.501 4.350 -0.074 0.000 0.208 177 E C -0.947 175.664 176.600 0.018 0.000 0.996 177 E CA -0.197 56.210 56.400 0.013 0.000 1.104 177 E CB 0.794 30.498 29.700 0.007 0.000 1.111 177 E HN 0.088 nan 8.360 nan 0.000 0.455 178 L N 1.453 122.693 121.223 0.027 0.000 2.282 178 L HA 0.357 4.653 4.340 -0.074 0.000 0.288 178 L C -0.836 176.048 176.870 0.024 0.000 1.033 178 L CA -0.761 54.099 54.840 0.034 0.000 0.807 178 L CB 0.920 43.014 42.059 0.059 0.000 1.209 178 L HN -0.017 nan 8.230 nan 0.000 0.423 179 D N 3.848 124.260 120.400 0.020 0.000 2.339 179 D HA 0.154 4.750 4.640 -0.074 0.000 0.245 179 D C 1.262 177.570 176.300 0.012 0.000 1.115 179 D CA -0.153 53.856 54.000 0.014 0.000 0.917 179 D CB 1.411 42.219 40.800 0.013 0.000 1.192 179 D HN 0.432 nan 8.370 nan 0.000 0.428 180 I N 1.080 121.655 120.570 0.009 0.000 2.614 180 I HA -0.238 3.888 4.170 -0.074 0.000 0.258 180 I C 2.189 178.312 176.117 0.010 0.000 1.189 180 I CA 0.681 61.986 61.300 0.008 0.000 1.462 180 I CB -0.114 37.891 38.000 0.009 0.000 1.092 180 I HN 0.469 nan 8.210 nan 0.000 0.442 181 A N 0.502 123.328 122.820 0.011 0.000 1.883 181 A HA -0.222 4.054 4.320 -0.074 0.000 0.217 181 A C 1.692 179.284 177.584 0.013 0.000 1.186 181 A CA 1.806 53.849 52.037 0.011 0.000 0.624 181 A CB -0.495 18.512 19.000 0.011 0.000 0.822 181 A HN 0.359 nan 8.150 nan 0.000 0.444 182 D N -0.176 120.234 120.400 0.016 0.000 2.346 182 D HA 0.153 4.748 4.640 -0.074 0.000 0.248 182 D C -0.463 175.847 176.300 0.017 0.000 1.173 182 D CA 0.295 54.308 54.000 0.021 0.000 0.878 182 D CB 0.131 40.947 40.800 0.027 0.000 0.919 182 D HN 0.116 nan 8.370 nan 0.000 0.513 183 V N 3.734 123.654 119.914 0.009 0.000 2.311 183 V HA 0.177 4.253 4.120 -0.074 0.000 0.275 183 V C -1.967 174.134 176.094 0.012 0.000 1.022 183 V CA -1.657 60.643 62.300 -0.001 0.000 0.830 183 V CB 1.759 33.581 31.823 -0.002 0.000 1.012 183 V HN -0.038 nan 8.190 nan 0.000 0.452 184 P HA 0.134 nan 4.420 nan 0.000 0.267 184 P C 1.025 178.317 177.300 -0.013 0.000 1.201 184 P CA 1.345 64.439 63.100 -0.011 0.000 0.775 184 P CB 0.895 32.571 31.700 -0.040 0.000 0.854 185 G N 1.946 110.706 108.800 -0.067 0.000 2.417 185 G HA2 -0.224 3.691 3.960 -0.074 0.000 0.233 185 G HA3 -0.224 3.691 3.960 -0.074 0.000 0.233 185 G C 0.224 175.059 174.900 -0.109 0.000 1.103 185 G CA -0.170 44.841 45.100 -0.148 0.000 0.647 185 G HN 0.540 nan 8.290 nan 0.000 0.512 186 I N 3.704 124.244 120.570 -0.051 0.000 2.278 186 I HA 0.398 4.524 4.170 -0.074 0.000 0.296 186 I C 1.638 177.743 176.117 -0.020 0.000 1.121 186 I CA 0.230 61.513 61.300 -0.029 0.000 1.267 186 I CB -0.170 37.834 38.000 0.007 0.000 1.447 186 I HN 0.267 nan 8.210 nan 0.000 0.509 187 G N 4.722 113.506 108.800 -0.027 0.000 2.683 187 G HA2 -0.075 3.841 3.960 -0.074 0.000 0.260 187 G HA3 -0.075 3.841 3.960 -0.074 0.000 0.260 187 G C 0.974 175.869 174.900 -0.009 0.000 1.238 187 G CA -0.165 44.925 45.100 -0.017 0.000 0.934 187 G HN 0.580 nan 8.290 nan 0.000 0.534 188 N N -0.500 118.197 118.700 -0.005 0.000 2.013 188 N HA -0.145 4.551 4.740 -0.074 0.000 0.195 188 N C 2.411 177.919 175.510 -0.003 0.000 1.051 188 N CA 1.570 54.620 53.050 -0.001 0.000 0.851 188 N CB -0.400 38.088 38.487 0.001 0.000 1.044 188 N HN 0.506 nan 8.380 nan 0.000 0.422 189 I N 0.169 120.736 120.570 -0.005 0.000 2.147 189 I HA -0.404 3.722 4.170 -0.074 0.000 0.245 189 I C 2.139 178.252 176.117 -0.006 0.000 1.059 189 I CA 1.613 62.910 61.300 -0.005 0.000 1.320 189 I CB -0.708 37.288 38.000 -0.008 0.000 1.021 189 I HN 0.245 nan 8.210 nan 0.000 0.415 190 T N 0.301 114.850 114.554 -0.008 0.000 2.652 190 T HA -0.219 4.087 4.350 -0.074 0.000 0.267 190 T C 2.014 176.714 174.700 0.000 0.000 1.039 190 T CA 1.648 63.745 62.100 -0.005 0.000 1.153 190 T CB -0.382 68.481 68.868 -0.008 0.000 0.863 190 T HN 0.537 nan 8.240 nan 0.000 0.428 191 A N 1.803 124.624 122.820 0.001 0.000 1.873 191 A HA -0.172 4.104 4.320 -0.074 0.000 0.218 191 A C 2.274 179.860 177.584 0.003 0.000 1.193 191 A CA 1.630 53.669 52.037 0.004 0.000 0.629 191 A CB -0.518 18.485 19.000 0.005 0.000 0.826 191 A HN 0.380 nan 8.150 nan 0.000 0.447 192 E N -0.104 120.097 120.200 0.002 0.000 2.110 192 E HA -0.159 4.146 4.350 -0.074 0.000 0.193 192 E C 1.923 178.523 176.600 0.001 0.000 0.988 192 E CA 1.183 57.584 56.400 0.001 0.000 0.804 192 E CB -0.342 29.358 29.700 0.001 0.000 0.745 192 E HN 0.673 nan 8.360 nan 0.000 0.458 193 K N 0.385 120.784 120.400 -0.000 0.000 2.032 193 K HA -0.085 4.191 4.320 -0.074 0.000 0.209 193 K C 2.297 178.897 176.600 0.001 0.000 1.048 193 K CA 0.935 57.221 56.287 -0.001 0.000 0.927 193 K CB -0.100 32.398 32.500 -0.003 0.000 0.712 193 K HN 0.062 nan 8.250 nan 0.000 0.441 194 L N 0.488 121.713 121.223 0.003 0.000 2.072 194 L HA -0.145 4.151 4.340 -0.074 0.000 0.205 194 L C 2.481 179.354 176.870 0.005 0.000 1.079 194 L CA 1.049 55.893 54.840 0.006 0.000 0.752 194 L CB -0.357 41.707 42.059 0.009 0.000 0.906 194 L HN 0.131 nan 8.230 nan 0.000 0.436 195 K N 0.785 121.187 120.400 0.004 0.000 2.020 195 K HA -0.258 4.018 4.320 -0.074 0.000 0.212 195 K C 2.175 178.777 176.600 0.003 0.000 1.050 195 K CA 1.696 57.985 56.287 0.004 0.000 0.929 195 K CB -0.027 32.475 32.500 0.004 0.000 0.714 195 K HN 0.074 nan 8.250 nan 0.000 0.443 196 K N -0.044 120.357 120.400 0.002 0.000 2.059 196 K HA -0.149 4.126 4.320 -0.074 0.000 0.212 196 K C 1.267 177.868 176.600 0.001 0.000 1.050 196 K CA 1.208 57.496 56.287 0.001 0.000 0.927 196 K CB -0.130 32.370 32.500 -0.000 0.000 0.714 196 K HN 0.219 nan 8.250 nan 0.000 0.447 197 L N 0.838 122.062 121.223 0.002 0.000 2.777 197 L HA 0.034 4.330 4.340 -0.074 0.000 0.244 197 L C 1.003 177.875 176.870 0.003 0.000 1.235 197 L CA 0.943 55.784 54.840 0.002 0.000 1.062 197 L CB -0.889 41.171 42.059 0.002 0.000 1.340 197 L HN 0.576 nan 8.230 nan 0.000 0.439 198 G N 0.802 109.604 108.800 0.003 0.000 2.184 198 G HA2 -0.311 3.605 3.960 -0.074 0.000 0.264 198 G HA3 -0.311 3.605 3.960 -0.074 0.000 0.264 198 G C 0.346 175.249 174.900 0.005 0.000 0.975 198 G CA 0.050 45.153 45.100 0.004 0.000 0.642 198 G HN 0.413 nan 8.290 nan 0.000 0.536 199 I N 1.322 121.895 120.570 0.006 0.000 2.359 199 I HA 0.384 4.510 4.170 -0.074 0.000 0.284 199 I C 0.553 176.675 176.117 0.008 0.000 1.018 199 I CA -0.964 60.341 61.300 0.008 0.000 1.173 199 I CB 1.253 39.258 38.000 0.010 0.000 1.326 199 I HN 0.004 nan 8.210 nan 0.000 0.462 200 N N 4.268 122.973 118.700 0.008 0.000 2.830 200 N HA 0.216 4.911 4.740 -0.074 0.000 0.232 200 N C 0.327 175.842 175.510 0.008 0.000 1.062 200 N CA 0.103 53.158 53.050 0.007 0.000 1.204 200 N CB 0.086 38.578 38.487 0.007 0.000 1.589 200 N HN 0.267 nan 8.380 nan 0.000 0.604 201 K N 1.506 121.912 120.400 0.009 0.000 2.187 201 K HA 0.050 4.325 4.320 -0.074 0.000 0.247 201 K C 1.413 178.018 176.600 0.008 0.000 1.019 201 K CA -0.125 56.168 56.287 0.010 0.000 0.893 201 K CB 0.482 32.989 32.500 0.010 0.000 1.025 201 K HN 0.137 nan 8.250 nan 0.000 0.500 202 L N 1.468 122.695 121.223 0.007 0.000 2.109 202 L HA -0.146 4.150 4.340 -0.074 0.000 0.207 202 L C 2.179 179.048 176.870 -0.001 0.000 1.086 202 L CA 0.936 55.775 54.840 -0.003 0.000 0.760 202 L CB -0.096 41.955 42.059 -0.013 0.000 0.910 202 L HN 0.435 nan 8.230 nan 0.000 0.437 203 V N 0.101 120.019 119.914 0.006 0.000 2.490 203 V HA -0.290 3.786 4.120 -0.074 0.000 0.250 203 V C 1.891 177.989 176.094 0.007 0.000 1.061 203 V CA 2.283 64.587 62.300 0.007 0.000 1.064 203 V CB -0.508 31.322 31.823 0.011 0.000 0.670 203 V HN 0.545 nan 8.190 nan 0.000 0.461 204 D N 0.481 120.886 120.400 0.008 0.000 2.239 204 D HA -0.174 4.421 4.640 -0.074 0.000 0.202 204 D C 2.151 178.459 176.300 0.014 0.000 0.993 204 D CA 1.962 55.968 54.000 0.010 0.000 0.874 204 D CB -0.503 40.303 40.800 0.010 0.000 0.922 204 D HN 0.739 nan 8.370 nan 0.000 0.464 205 T N -1.823 112.739 114.554 0.013 0.000 3.155 205 T HA 0.004 4.309 4.350 -0.074 0.000 0.264 205 T C 1.862 176.575 174.700 0.022 0.000 1.160 205 T CA 0.257 62.369 62.100 0.021 0.000 1.075 205 T CB -0.333 68.546 68.868 0.018 0.000 0.921 205 T HN 0.169 nan 8.240 nan 0.000 0.533 206 L N 1.147 122.378 121.223 0.015 0.000 2.513 206 L HA 0.235 4.530 4.340 -0.074 0.000 0.222 206 L C 1.964 178.845 176.870 0.018 0.000 1.096 206 L CA 0.415 55.263 54.840 0.013 0.000 0.857 206 L CB -0.031 42.032 42.059 0.007 0.000 1.026 206 L HN 0.356 nan 8.230 nan 0.000 0.469 207 S N 0.428 116.138 115.700 0.018 0.000 2.945 207 S HA 0.371 4.797 4.470 -0.074 0.000 0.227 207 S C -0.078 174.535 174.600 0.023 0.000 1.353 207 S CA -0.380 57.830 58.200 0.018 0.000 1.236 207 S CB -0.208 63.000 63.200 0.014 0.000 1.069 207 S HN 0.156 nan 8.310 nan 0.000 0.509 208 I N 0.973 121.562 120.570 0.032 0.000 2.752 208 I HA 0.303 4.429 4.170 -0.074 0.000 0.290 208 I C -1.023 175.129 176.117 0.059 0.000 1.507 208 I CA -0.349 60.974 61.300 0.038 0.000 1.038 208 I CB 2.172 40.193 38.000 0.035 0.000 1.390 208 I HN 0.380 nan 8.210 nan 0.000 0.435 209 E N 4.905 125.139 120.200 0.057 0.000 2.390 209 E HA 0.029 4.335 4.350 -0.074 0.000 0.261 209 E C 0.104 176.782 176.600 0.130 0.000 1.076 209 E CA -0.111 56.339 56.400 0.083 0.000 0.905 209 E CB 1.336 31.066 29.700 0.051 0.000 0.984 209 E HN 0.500 nan 8.360 nan 0.000 0.427 210 F N 2.640 122.592 119.950 0.003 0.000 2.163 210 F HA -0.102 4.380 4.527 -0.075 0.000 0.297 210 F C 1.351 177.154 175.800 0.004 0.000 1.094 210 F CA 1.471 59.474 58.000 0.005 0.000 1.290 210 F CB 0.089 39.092 39.000 0.006 0.000 1.017 210 F HN 0.385 nan 8.300 nan 0.000 0.483 211 D N 0.289 120.519 120.400 -0.282 0.000 2.269 211 D HA -0.081 4.514 4.640 -0.074 0.000 0.208 211 D C 0.842 177.006 176.300 -0.227 0.000 0.963 211 D CA 0.755 54.513 54.000 -0.403 0.000 0.864 211 D CB -0.341 40.327 40.800 -0.221 0.000 0.936 211 D HN 0.315 nan 8.370 nan 0.000 0.505 212 K N 0.979 121.311 120.400 -0.113 0.000 2.502 212 K HA 0.122 4.397 4.320 -0.074 0.000 0.244 212 K C 0.192 176.765 176.600 -0.046 0.000 1.249 212 K CA -0.067 56.181 56.287 -0.066 0.000 1.193 212 K CB 0.783 33.266 32.500 -0.027 0.000 1.674 212 K HN 0.008 nan 8.250 nan 0.000 0.302 213 L N 0.177 121.348 121.223 -0.086 0.000 1.315 213 L HA -0.083 4.213 4.340 -0.074 0.000 0.105 213 L C 1.339 178.170 176.870 -0.064 0.000 1.415 213 L CA 1.135 55.957 54.840 -0.031 0.000 1.170 213 L CB -0.418 41.680 42.059 0.065 0.000 2.420 213 L HN 0.278 nan 8.230 nan 0.000 0.465 214 K N 0.261 120.550 120.400 -0.185 0.000 2.439 214 K HA 0.102 4.378 4.320 -0.074 0.000 0.197 214 K C 0.947 177.464 176.600 -0.138 0.000 1.041 214 K CA 1.252 57.439 56.287 -0.167 0.000 0.970 214 K CB -0.269 32.058 32.500 -0.288 0.000 0.773 214 K HN 0.354 nan 8.250 nan 0.000 0.479 215 G N 0.852 109.567 108.800 -0.142 0.000 3.741 215 G HA2 0.380 4.296 3.960 -0.074 0.000 0.263 215 G HA3 0.380 4.296 3.960 -0.074 0.000 0.263 215 G C 0.106 174.971 174.900 -0.059 0.000 1.175 215 G CA -0.293 44.751 45.100 -0.093 0.000 1.642 215 G HN 0.312 nan 8.290 nan 0.000 0.644 216 M N -0.616 118.956 119.600 -0.046 0.000 1.403 216 M HA 0.151 4.587 4.480 -0.074 0.000 0.172 216 M C 1.080 177.369 176.300 -0.019 0.000 0.912 216 M CA 0.588 55.871 55.300 -0.028 0.000 0.671 216 M CB -0.299 32.289 32.600 -0.021 0.000 1.671 216 M HN 0.222 nan 8.290 nan 0.000 0.645 217 I N -1.071 119.491 120.570 -0.013 0.000 4.288 217 I HA 0.721 4.846 4.170 -0.074 0.000 0.331 217 I C 0.812 176.930 176.117 0.002 0.000 1.322 217 I CA 0.580 61.878 61.300 -0.003 0.000 1.149 217 I CB 0.664 38.670 38.000 0.009 0.000 1.112 217 I HN 0.521 nan 8.210 nan 0.000 0.403 218 G N 1.785 110.583 108.800 -0.003 0.000 2.712 218 G HA2 -0.198 3.718 3.960 -0.074 0.000 0.683 218 G HA3 -0.198 3.718 3.960 -0.074 0.000 0.683 218 G C -0.169 174.760 174.900 0.049 0.000 1.320 218 G CA 0.090 45.192 45.100 0.003 0.000 0.847 218 G HN 0.388 nan 8.290 nan 0.000 0.553 219 E N 0.186 120.428 120.200 0.069 0.000 1.998 219 E HA 0.055 4.361 4.350 -0.074 0.000 0.195 219 E C 3.102 179.784 176.600 0.137 0.000 0.994 219 E CA 1.405 57.901 56.400 0.159 0.000 0.835 219 E CB -0.305 29.488 29.700 0.156 0.000 0.786 219 E HN 1.135 nan 8.360 nan 0.000 0.467 220 A N 1.759 124.628 122.820 0.082 0.000 1.916 220 A HA -0.383 3.893 4.320 -0.074 0.000 0.224 220 A C 1.970 179.603 177.584 0.082 0.000 1.366 220 A CA 2.756 54.828 52.037 0.058 0.000 0.692 220 A CB -0.830 18.168 19.000 -0.004 0.000 0.841 220 A HN 0.171 nan 8.150 nan 0.000 0.480 221 K N -0.933 119.498 120.400 0.051 0.000 2.228 221 K HA 0.173 4.448 4.320 -0.074 0.000 0.202 221 K C 2.350 179.030 176.600 0.133 0.000 1.051 221 K CA 0.724 57.058 56.287 0.078 0.000 0.960 221 K CB -0.270 32.240 32.500 0.016 0.000 0.743 221 K HN 0.510 nan 8.250 nan 0.000 0.458 222 A N 2.762 125.666 122.820 0.139 0.000 1.841 222 A HA -0.218 4.057 4.320 -0.074 0.000 0.216 222 A C 1.981 179.659 177.584 0.156 0.000 1.199 222 A CA 1.605 53.752 52.037 0.184 0.000 0.621 222 A CB -0.318 18.869 19.000 0.311 0.000 0.835 222 A HN 0.142 nan 8.150 nan 0.000 0.445 223 K N -1.585 118.903 120.400 0.146 0.000 2.026 223 K HA -0.185 4.090 4.320 -0.074 0.000 0.208 223 K C 2.024 178.662 176.600 0.063 0.000 1.048 223 K CA 1.679 57.994 56.287 0.048 0.000 0.929 223 K CB -0.642 31.877 32.500 0.031 0.000 0.713 223 K HN 0.601 nan 8.250 nan 0.000 0.439 224 Y N 2.280 122.563 120.300 -0.029 0.000 2.114 224 Y HA -0.240 4.264 4.550 -0.076 0.000 0.282 224 Y C 2.031 177.842 175.900 -0.148 0.000 1.165 224 Y CA 1.500 59.538 58.100 -0.103 0.000 1.148 224 Y CB -0.324 38.056 38.460 -0.132 0.000 0.972 224 Y HN -0.062 nan 8.280 nan 0.000 0.504 225 L N -0.600 120.614 121.223 -0.014 0.000 2.072 225 L HA -0.185 4.110 4.340 -0.074 0.000 0.205 225 L C 2.394 179.198 176.870 -0.112 0.000 1.079 225 L CA 1.187 55.964 54.840 -0.105 0.000 0.752 225 L CB -0.459 41.606 42.059 0.011 0.000 0.906 225 L HN 0.267 nan 8.230 nan 0.000 0.436 226 I N -0.272 120.267 120.570 -0.052 0.000 2.286 226 I HA -0.261 3.865 4.170 -0.074 0.000 0.248 226 I C 2.706 178.780 176.117 -0.073 0.000 1.115 226 I CA 1.400 62.671 61.300 -0.049 0.000 1.392 226 I CB -0.303 37.674 38.000 -0.038 0.000 1.065 226 I HN 0.329 nan 8.210 nan 0.000 0.418 227 S N 1.200 116.844 115.700 -0.092 0.000 2.382 227 S HA -0.136 4.290 4.470 -0.074 0.000 0.228 227 S C 1.898 176.450 174.600 -0.080 0.000 1.027 227 S CA 0.947 59.110 58.200 -0.062 0.000 0.991 227 S CB -0.704 62.500 63.200 0.006 0.000 0.823 227 S HN 0.303 nan 8.310 nan 0.000 0.469 228 L N 1.443 122.541 121.223 -0.208 0.000 2.240 228 L HA 0.243 4.539 4.340 -0.074 0.000 0.211 228 L C 2.853 179.681 176.870 -0.069 0.000 1.106 228 L CA 1.105 55.823 54.840 -0.204 0.000 0.793 228 L CB -0.684 41.108 42.059 -0.445 0.000 0.927 228 L HN 0.416 nan 8.230 nan 0.000 0.446 229 A N -0.278 122.500 122.820 -0.071 0.000 1.930 229 A HA -0.158 4.117 4.320 -0.074 0.000 0.217 229 A C 2.409 179.994 177.584 0.002 0.000 1.175 229 A CA 1.273 53.299 52.037 -0.019 0.000 0.627 229 A CB -0.360 18.625 19.000 -0.025 0.000 0.815 229 A HN 0.327 nan 8.150 nan 0.000 0.443 230 R N -1.924 118.571 120.500 -0.009 0.000 2.115 230 R HA -0.018 4.278 4.340 -0.074 0.000 0.226 230 R C 0.753 177.069 176.300 0.027 0.000 1.100 230 R CA 1.076 57.178 56.100 0.003 0.000 0.980 230 R CB -0.133 30.161 30.300 -0.010 0.000 0.875 230 R HN 0.564 nan 8.270 nan 0.000 0.445 231 D N -1.479 118.946 120.400 0.041 0.000 2.619 231 D HA -0.124 4.472 4.640 -0.074 0.000 0.181 231 D C -0.315 176.035 176.300 0.083 0.000 0.913 231 D CA 0.804 54.862 54.000 0.097 0.000 0.996 231 D CB -0.916 39.950 40.800 0.109 0.000 1.043 231 D HN 0.234 nan 8.370 nan 0.000 0.466 232 E N 0.237 120.463 120.200 0.044 0.000 2.330 232 E HA 0.012 4.318 4.350 -0.074 0.000 0.210 232 E C -0.357 176.262 176.600 0.032 0.000 1.256 232 E CA 0.101 56.517 56.400 0.026 0.000 1.346 232 E CB -0.186 29.515 29.700 0.002 0.000 1.308 232 E HN 0.486 nan 8.360 nan 0.000 0.441 233 Y N 1.612 121.858 120.300 -0.089 0.000 2.587 233 Y HA 0.254 4.759 4.550 -0.075 0.000 0.328 233 Y C -0.060 175.781 175.900 -0.099 0.000 0.980 233 Y CA -0.678 57.343 58.100 -0.132 0.000 1.272 233 Y CB 0.410 38.712 38.460 -0.263 0.000 1.094 233 Y HN -0.150 nan 8.280 nan 0.000 0.503 234 N N 4.255 122.742 118.700 -0.355 0.000 2.628 234 N HA 0.066 4.762 4.740 -0.074 0.000 0.299 234 N C -1.070 174.245 175.510 -0.325 0.000 1.834 234 N CA -0.030 52.878 53.050 -0.237 0.000 0.871 234 N CB 0.460 38.907 38.487 -0.067 0.000 1.377 234 N HN 0.635 nan 8.380 nan 0.000 0.493 235 E N 0.592 120.432 120.200 -0.599 0.000 2.312 235 E HA 0.433 4.739 4.350 -0.074 0.000 0.259 235 E C -1.957 174.477 176.600 -0.275 0.000 1.122 235 E CA -1.378 54.761 56.400 -0.435 0.000 0.922 235 E CB 0.403 29.775 29.700 -0.547 0.000 1.109 235 E HN 0.259 nan 8.360 nan 0.000 0.442 236 P HA 0.266 nan 4.420 nan 0.000 0.274 236 P C -0.442 176.796 177.300 -0.103 0.000 1.246 236 P CA -0.398 62.635 63.100 -0.112 0.000 0.795 236 P CB 0.536 32.188 31.700 -0.079 0.000 1.006 237 I N 1.805 122.336 120.570 -0.065 0.000 2.316 237 I HA 0.275 4.400 4.170 -0.074 0.000 0.286 237 I C 0.819 176.927 176.117 -0.015 0.000 1.107 237 I CA -0.213 61.060 61.300 -0.045 0.000 1.219 237 I CB -0.384 37.617 38.000 0.001 0.000 1.455 237 I HN 0.324 nan 8.210 nan 0.000 0.498 238 R N 2.106 122.592 120.500 -0.023 0.000 2.803 238 R HA 0.847 5.143 4.340 -0.074 0.000 0.276 238 R C -0.402 175.900 176.300 0.003 0.000 0.978 238 R CA -0.782 55.312 56.100 -0.009 0.000 0.939 238 R CB 0.484 30.774 30.300 -0.018 0.000 1.179 238 R HN 0.250 nan 8.270 nan 0.000 0.472 239 T N 1.110 115.670 114.554 0.009 0.000 2.860 239 T HA 0.274 4.580 4.350 -0.074 0.000 0.299 239 T C 0.140 174.846 174.700 0.010 0.000 1.045 239 T CA -0.702 61.407 62.100 0.016 0.000 1.071 239 T CB 0.444 69.320 68.868 0.012 0.000 0.985 239 T HN 0.358 nan 8.240 nan 0.000 0.537 240 R N 0.274 120.782 120.500 0.014 0.000 2.643 240 R HA 0.743 5.039 4.340 -0.074 0.000 0.272 240 R C -0.618 175.681 176.300 -0.001 0.000 0.995 240 R CA -0.833 55.272 56.100 0.008 0.000 1.032 240 R CB 1.516 31.826 30.300 0.017 0.000 1.126 240 R HN 0.584 nan 8.270 nan 0.000 0.505 241 V N -0.799 119.112 119.914 -0.005 0.000 3.114 241 V HA 0.590 4.665 4.120 -0.074 0.000 0.308 241 V C -0.835 175.250 176.094 -0.015 0.000 1.168 241 V CA -1.329 60.959 62.300 -0.020 0.000 1.015 241 V CB 2.093 33.904 31.823 -0.019 0.000 1.050 241 V HN 0.614 nan 8.190 nan 0.000 0.433 242 R N 1.190 121.664 120.500 -0.043 0.000 2.294 242 R HA 0.565 4.860 4.340 -0.074 0.000 0.319 242 R C 0.630 176.945 176.300 0.026 0.000 0.984 242 R CA -0.272 55.815 56.100 -0.022 0.000 0.861 242 R CB 1.559 31.825 30.300 -0.055 0.000 1.104 242 R HN 0.875 nan 8.270 nan 0.000 0.451 243 K N 0.943 121.405 120.400 0.102 0.000 2.102 243 K HA 0.096 4.372 4.320 -0.074 0.000 0.206 243 K C 0.619 177.392 176.600 0.289 0.000 1.031 243 K CA 0.474 56.884 56.287 0.205 0.000 0.962 243 K CB 0.014 32.590 32.500 0.126 0.000 0.811 243 K HN 0.529 nan 8.250 nan 0.000 0.453 244 S N 0.739 116.546 115.700 0.177 0.000 2.603 244 S HA 0.329 4.755 4.470 -0.074 0.000 0.268 244 S C -0.282 174.449 174.600 0.218 0.000 1.317 244 S CA -0.426 57.879 58.200 0.176 0.000 1.012 244 S CB 0.456 63.698 63.200 0.071 0.000 0.926 244 S HN 0.134 nan 8.310 nan 0.000 0.539 245 I N 2.772 123.488 120.570 0.243 0.000 2.622 245 I HA 0.444 4.570 4.170 -0.074 0.000 0.283 245 I C 0.350 176.561 176.117 0.157 0.000 1.202 245 I CA -0.048 61.385 61.300 0.222 0.000 1.075 245 I CB 0.895 39.087 38.000 0.320 0.000 1.274 245 I HN 0.907 nan 8.210 nan 0.000 0.450 246 G N 4.806 113.655 108.800 0.081 0.000 3.022 246 G HA2 0.844 4.760 3.960 -0.074 0.000 0.284 246 G HA3 0.844 4.760 3.960 -0.074 0.000 0.284 246 G C -1.171 173.748 174.900 0.032 0.000 1.375 246 G CA -0.831 44.277 45.100 0.013 0.000 0.902 246 G HN 0.418 nan 8.290 nan 0.000 0.538 247 R N -0.119 120.385 120.500 0.007 0.000 3.146 247 R HA 0.178 4.474 4.340 -0.074 0.000 0.283 247 R C -1.072 175.233 176.300 0.008 0.000 1.375 247 R CA -0.496 55.618 56.100 0.023 0.000 1.029 247 R CB 0.324 30.649 30.300 0.042 0.000 1.375 247 R HN 0.756 nan 8.270 nan 0.000 0.380 248 I N 3.243 123.817 120.570 0.006 0.000 2.291 248 I HA 0.501 4.626 4.170 -0.074 0.000 0.290 248 I C -0.134 175.987 176.117 0.007 0.000 1.050 248 I CA -0.758 60.539 61.300 -0.004 0.000 1.245 248 I CB 1.251 39.242 38.000 -0.014 0.000 1.405 248 I HN 0.275 nan 8.210 nan 0.000 0.478 249 V N 2.817 122.741 119.914 0.016 0.000 2.612 249 V HA 0.539 4.615 4.120 -0.074 0.000 0.301 249 V C 0.413 176.498 176.094 -0.014 0.000 1.046 249 V CA -0.217 62.106 62.300 0.037 0.000 0.946 249 V CB 1.351 33.237 31.823 0.104 0.000 1.003 249 V HN 0.774 nan 8.190 nan 0.000 0.459 250 T N 7.033 121.579 114.554 -0.014 0.000 2.779 250 T HA 0.399 4.705 4.350 -0.074 0.000 0.296 250 T C 0.285 174.862 174.700 -0.204 0.000 0.938 250 T CA -0.102 61.950 62.100 -0.080 0.000 1.119 250 T CB 0.363 69.220 68.868 -0.019 0.000 0.891 250 T HN 0.704 nan 8.240 nan 0.000 0.526 251 M N 2.391 121.723 119.600 -0.445 0.000 2.114 251 M HA 0.214 4.649 4.480 -0.074 0.000 0.293 251 M C 2.037 178.140 176.300 -0.328 0.000 1.201 251 M CA -0.296 54.474 55.300 -0.883 0.000 1.107 251 M CB 0.477 32.593 32.600 -0.807 0.000 1.405 251 M HN 0.619 nan 8.290 nan 0.000 0.486 252 K N 0.722 121.013 120.400 -0.181 0.000 2.283 252 K HA -0.095 4.181 4.320 -0.074 0.000 0.202 252 K C 0.465 177.055 176.600 -0.017 0.000 1.048 252 K CA 1.189 57.487 56.287 0.019 0.000 0.948 252 K CB 0.443 33.017 32.500 0.124 0.000 0.742 252 K HN 0.779 nan 8.250 nan 0.000 0.458 253 R N -1.702 118.758 120.500 -0.067 0.000 3.921 253 R HA 0.175 4.470 4.340 -0.074 0.000 0.255 253 R C -1.641 174.615 176.300 -0.072 0.000 0.937 253 R CA -0.911 55.160 56.100 -0.048 0.000 0.749 253 R CB -0.170 30.119 30.300 -0.019 0.000 1.816 253 R HN -0.117 nan 8.270 nan 0.000 0.395 254 N N 0.604 119.274 118.700 -0.050 0.000 2.424 254 N HA 0.424 5.120 4.740 -0.074 0.000 0.271 254 N C -1.632 173.854 175.510 -0.040 0.000 0.985 254 N CA -0.761 52.258 53.050 -0.052 0.000 0.921 254 N CB 1.984 40.447 38.487 -0.040 0.000 1.149 254 N HN 0.626 nan 8.380 nan 0.000 0.492 255 S N 1.125 116.797 115.700 -0.045 0.000 2.779 255 S HA 0.396 4.822 4.470 -0.074 0.000 0.293 255 S C -0.431 174.152 174.600 -0.029 0.000 1.150 255 S CA -1.033 57.148 58.200 -0.031 0.000 1.057 255 S CB 1.125 64.308 63.200 -0.027 0.000 1.021 255 S HN 0.420 nan 8.310 nan 0.000 0.485 256 R N 3.224 123.711 120.500 -0.021 0.000 3.235 256 R HA 0.337 4.633 4.340 -0.074 0.000 0.232 256 R C -0.448 175.845 176.300 -0.012 0.000 1.475 256 R CA -0.115 55.974 56.100 -0.018 0.000 1.405 256 R CB -0.208 30.084 30.300 -0.015 0.000 1.266 256 R HN 0.737 nan 8.270 nan 0.000 0.650 257 N N 2.787 121.479 118.700 -0.014 0.000 2.839 257 N HA 0.012 4.707 4.740 -0.074 0.000 0.258 257 N C 0.488 175.992 175.510 -0.010 0.000 1.150 257 N CA -0.210 52.836 53.050 -0.006 0.000 0.957 257 N CB 1.128 39.615 38.487 0.000 0.000 1.560 257 N HN 0.283 nan 8.380 nan 0.000 0.588 258 L N 1.943 123.161 121.223 -0.008 0.000 2.013 258 L HA -0.176 4.119 4.340 -0.074 0.000 0.212 258 L C 1.862 178.722 176.870 -0.016 0.000 1.073 258 L CA 1.377 56.208 54.840 -0.015 0.000 0.753 258 L CB 0.023 42.081 42.059 -0.001 0.000 0.890 258 L HN 0.557 nan 8.230 nan 0.000 0.432 259 E N -0.256 119.947 120.200 0.005 0.000 2.152 259 E HA -0.195 4.111 4.350 -0.074 0.000 0.192 259 E C 1.991 178.601 176.600 0.017 0.000 0.983 259 E CA 0.852 57.263 56.400 0.018 0.000 0.818 259 E CB -0.184 29.535 29.700 0.031 0.000 0.758 259 E HN 0.543 nan 8.360 nan 0.000 0.467 260 E N 0.393 120.605 120.200 0.020 0.000 2.077 260 E HA -0.124 4.182 4.350 -0.074 0.000 0.193 260 E C 2.141 178.788 176.600 0.078 0.000 0.989 260 E CA 0.913 57.341 56.400 0.046 0.000 0.800 260 E CB -0.095 29.627 29.700 0.036 0.000 0.746 260 E HN 0.268 nan 8.360 nan 0.000 0.452 261 I N 0.565 121.147 120.570 0.020 0.000 2.480 261 I HA -0.177 3.948 4.170 -0.074 0.000 0.251 261 I C 2.157 178.238 176.117 -0.060 0.000 1.124 261 I CA 0.554 61.860 61.300 0.011 0.000 1.444 261 I CB -0.189 37.775 38.000 -0.060 0.000 1.098 261 I HN -0.050 nan 8.210 nan 0.000 0.428 262 K N 1.010 121.299 120.400 -0.184 0.000 2.044 262 K HA -0.240 4.036 4.320 -0.074 0.000 0.224 262 K C -0.483 175.787 176.600 -0.551 0.000 1.056 262 K CA 2.530 58.512 56.287 -0.508 0.000 0.962 262 K CB -1.477 30.848 32.500 -0.292 0.000 0.730 262 K HN 0.271 nan 8.250 nan 0.000 0.453 263 P HA -0.141 nan 4.420 nan 0.000 0.218 263 P C 0.838 178.061 177.300 -0.129 0.000 1.149 263 P CA 1.285 64.363 63.100 -0.037 0.000 0.817 263 P CB -0.035 31.623 31.700 -0.070 0.000 0.785 264 Y N -0.867 119.373 120.300 -0.099 0.000 2.224 264 Y HA -0.137 4.368 4.550 -0.075 0.000 0.289 264 Y C 2.246 178.065 175.900 -0.135 0.000 1.146 264 Y CA 0.979 59.025 58.100 -0.090 0.000 1.182 264 Y CB -1.121 37.289 38.460 -0.084 0.000 0.983 264 Y HN -0.115 nan 8.280 nan 0.000 0.524 265 L N -1.390 119.771 121.223 -0.103 0.000 2.131 265 L HA -0.113 4.182 4.340 -0.074 0.000 0.206 265 L C 1.801 178.529 176.870 -0.238 0.000 1.087 265 L CA 1.582 56.291 54.840 -0.218 0.000 0.767 265 L CB -1.130 40.707 42.059 -0.369 0.000 0.917 265 L HN 0.074 nan 8.230 nan 0.000 0.441 266 F N -0.233 119.583 119.950 -0.223 0.000 2.234 266 F HA -0.068 4.414 4.527 -0.074 0.000 0.299 266 F C 2.739 178.389 175.800 -0.249 0.000 1.087 266 F CA 1.035 58.761 58.000 -0.457 0.000 1.340 266 F CB -0.937 37.788 39.000 -0.457 0.000 1.031 266 F HN 0.097 nan 8.300 nan 0.000 0.500 267 R N 0.473 120.996 120.500 0.038 0.000 2.096 267 R HA -0.111 4.185 4.340 -0.074 0.000 0.235 267 R C 2.335 178.657 176.300 0.037 0.000 1.127 267 R CA 1.174 57.289 56.100 0.025 0.000 0.968 267 R CB -0.380 29.909 30.300 -0.019 0.000 0.861 267 R HN 0.226 nan 8.270 nan 0.000 0.440 268 A N 1.322 124.161 122.820 0.032 0.000 1.851 268 A HA -0.182 4.094 4.320 -0.074 0.000 0.216 268 A C 2.129 179.765 177.584 0.087 0.000 1.195 268 A CA 1.680 53.741 52.037 0.040 0.000 0.622 268 A CB -0.693 18.311 19.000 0.007 0.000 0.831 268 A HN 0.338 nan 8.150 nan 0.000 0.444 269 I N -0.238 120.384 120.570 0.087 0.000 2.145 269 I HA -0.348 3.778 4.170 -0.074 0.000 0.244 269 I C 2.582 178.921 176.117 0.369 0.000 1.075 269 I CA 1.760 63.203 61.300 0.239 0.000 1.332 269 I CB -0.568 37.539 38.000 0.179 0.000 1.033 269 I HN 0.395 nan 8.210 nan 0.000 0.410 270 E N 0.875 121.232 120.200 0.262 0.000 2.045 270 E HA -0.305 4.001 4.350 -0.074 0.000 0.212 270 E C 2.104 178.846 176.600 0.236 0.000 1.039 270 E CA 2.067 58.618 56.400 0.252 0.000 0.860 270 E CB -0.442 29.341 29.700 0.138 0.000 0.776 270 E HN 0.601 nan 8.360 nan 0.000 0.467 271 E N 0.316 120.579 120.200 0.105 0.000 2.153 271 E HA -0.099 4.206 4.350 -0.074 0.000 0.194 271 E C 2.221 178.950 176.600 0.214 0.000 0.988 271 E CA 0.760 57.186 56.400 0.044 0.000 0.811 271 E CB -0.058 29.626 29.700 -0.026 0.000 0.746 271 E HN 0.051 nan 8.360 nan 0.000 0.466 272 S N 0.114 115.968 115.700 0.255 0.000 2.400 272 S HA -0.155 4.270 4.470 -0.074 0.000 0.232 272 S C 1.477 176.321 174.600 0.407 0.000 1.025 272 S CA 0.962 59.356 58.200 0.325 0.000 0.993 272 S CB -0.192 63.194 63.200 0.309 0.000 0.808 272 S HN 0.335 nan 8.310 nan 0.000 0.478 273 Y N -0.435 120.084 120.300 0.365 0.000 2.517 273 Y HA 0.085 4.591 4.550 -0.072 0.000 0.281 273 Y C 1.801 177.881 175.900 0.299 0.000 1.125 273 Y CA 0.142 58.420 58.100 0.297 0.000 1.283 273 Y CB -0.078 38.533 38.460 0.252 0.000 1.042 273 Y HN 0.173 nan 8.280 nan 0.000 0.547 274 Y N 1.399 121.840 120.300 0.235 0.000 2.036 274 Y HA -0.241 4.263 4.550 -0.076 0.000 0.273 274 Y C 1.285 177.245 175.900 0.101 0.000 1.135 274 Y CA 1.458 59.645 58.100 0.144 0.000 1.106 274 Y CB -0.739 37.788 38.460 0.112 0.000 0.976 274 Y HN -0.015 nan 8.280 nan 0.000 0.483 275 K N 0.729 121.295 120.400 0.278 0.000 2.167 275 K HA 0.302 4.578 4.320 -0.074 0.000 0.275 275 K C -0.157 176.508 176.600 0.107 0.000 1.103 275 K CA 0.350 56.732 56.287 0.158 0.000 0.963 275 K CB 0.255 32.849 32.500 0.156 0.000 1.243 275 K HN 0.574 nan 8.250 nan 0.000 0.407 276 L N 0.522 121.767 121.223 0.036 0.000 1.471 276 L HA -0.115 4.181 4.340 -0.074 0.000 0.149 276 L C -1.048 175.796 176.870 -0.044 0.000 1.322 276 L CA 0.022 54.847 54.840 -0.025 0.000 1.269 276 L CB -0.146 41.805 42.059 -0.180 0.000 2.567 276 L HN 0.805 nan 8.230 nan 0.000 0.480 277 D N 2.571 122.964 120.400 -0.011 0.000 4.004 277 D HA -0.217 4.378 4.640 -0.074 0.000 0.208 277 D C 0.689 176.982 176.300 -0.011 0.000 1.026 277 D CA 1.843 55.839 54.000 -0.007 0.000 1.116 277 D CB 0.244 41.029 40.800 -0.025 0.000 0.813 277 D HN 0.541 nan 8.370 nan 0.000 0.430 278 K N 0.285 120.694 120.400 0.015 0.000 4.378 278 K HA -0.287 3.988 4.320 -0.074 0.000 0.416 278 K C 0.916 177.535 176.600 0.031 0.000 0.469 278 K CA 1.662 57.960 56.287 0.018 0.000 1.807 278 K CB -0.960 31.539 32.500 -0.002 0.000 0.965 278 K HN 0.523 nan 8.250 nan 0.000 0.530 279 R N 0.853 121.366 120.500 0.023 0.000 2.637 279 R HA 0.531 4.827 4.340 -0.074 0.000 0.269 279 R C 0.189 176.606 176.300 0.194 0.000 1.089 279 R CA -0.000 56.158 56.100 0.096 0.000 1.177 279 R CB 0.413 30.680 30.300 -0.055 0.000 1.091 279 R HN 0.156 nan 8.270 nan 0.000 0.540 280 I N 2.357 123.115 120.570 0.313 0.000 2.590 280 I HA 0.220 4.346 4.170 -0.074 0.000 0.283 280 I C -2.464 173.510 176.117 -0.238 0.000 1.154 280 I CA -2.059 59.258 61.300 0.029 0.000 1.067 280 I CB 2.413 40.434 38.000 0.034 0.000 1.243 280 I HN 0.342 nan 8.210 nan 0.000 0.451 281 P HA 0.398 nan 4.420 nan 0.000 0.287 281 P C -0.348 176.721 177.300 -0.384 0.000 1.270 281 P CA -0.644 61.906 63.100 -0.917 0.000 0.844 281 P CB 1.545 32.605 31.700 -1.067 0.000 1.068 282 K N 0.590 120.842 120.400 -0.247 0.000 2.262 282 K HA 0.319 4.595 4.320 -0.074 0.000 0.200 282 K C 0.771 177.431 176.600 0.101 0.000 1.049 282 K CA 0.608 56.864 56.287 -0.053 0.000 0.979 282 K CB 0.216 32.710 32.500 -0.010 0.000 0.773 282 K HN 0.519 nan 8.250 nan 0.000 0.474 283 A N 1.111 123.993 122.820 0.104 0.000 2.454 283 A HA 0.652 4.928 4.320 -0.074 0.000 0.302 283 A C -1.403 176.355 177.584 0.290 0.000 1.079 283 A CA -0.683 51.478 52.037 0.206 0.000 0.731 283 A CB 1.436 20.545 19.000 0.182 0.000 1.299 283 A HN 0.125 nan 8.150 nan 0.000 0.413 284 I N 1.474 122.134 120.570 0.150 0.000 2.686 284 I HA 0.516 4.642 4.170 -0.074 0.000 0.295 284 I C -1.552 174.430 176.117 -0.225 0.000 1.114 284 I CA -0.412 60.971 61.300 0.138 0.000 1.038 284 I CB 1.823 39.973 38.000 0.250 0.000 1.238 284 I HN 0.814 nan 8.210 nan 0.000 0.420 285 H N 6.248 125.302 119.070 -0.027 0.000 2.934 285 H HA 0.307 4.820 4.556 -0.072 0.000 0.340 285 H C -1.185 174.103 175.328 -0.067 0.000 1.008 285 H CA -0.591 55.438 56.048 -0.031 0.000 1.317 285 H CB 2.528 32.274 29.762 -0.026 0.000 1.670 285 H HN 0.227 nan 8.280 nan 0.000 0.516 286 V N 4.751 124.689 119.914 0.040 0.000 2.334 286 V HA 0.107 4.183 4.120 -0.074 0.000 0.267 286 V C 0.453 176.547 176.094 -0.001 0.000 1.040 286 V CA -0.542 61.755 62.300 -0.005 0.000 0.866 286 V CB 1.007 32.820 31.823 -0.017 0.000 1.019 286 V HN 0.417 nan 8.190 nan 0.000 0.468 287 V N 4.108 124.014 119.914 -0.013 0.000 2.644 287 V HA 0.835 4.911 4.120 -0.074 0.000 0.295 287 V C 0.431 176.508 176.094 -0.028 0.000 1.053 287 V CA -0.321 61.971 62.300 -0.014 0.000 0.987 287 V CB 1.686 33.499 31.823 -0.016 0.000 1.006 287 V HN 0.935 nan 8.190 nan 0.000 0.472 288 A N 3.662 126.466 122.820 -0.026 0.000 2.402 288 A HA 0.772 5.047 4.320 -0.074 0.000 0.291 288 A C -1.095 176.469 177.584 -0.032 0.000 1.051 288 A CA -0.483 51.532 52.037 -0.036 0.000 0.716 288 A CB 1.640 20.618 19.000 -0.035 0.000 1.223 288 A HN 0.683 nan 8.150 nan 0.000 0.425 289 V N 2.546 122.437 119.914 -0.038 0.000 2.370 289 V HA 0.613 4.688 4.120 -0.074 0.000 0.283 289 V C 0.872 176.943 176.094 -0.038 0.000 1.023 289 V CA -0.078 62.203 62.300 -0.033 0.000 0.857 289 V CB 0.914 32.719 31.823 -0.030 0.000 0.985 289 V HN 1.072 nan 8.190 nan 0.000 0.443 290 T N 0.192 114.727 114.554 -0.032 0.000 2.770 290 T HA 0.262 4.568 4.350 -0.074 0.000 0.281 290 T C 1.172 175.853 174.700 -0.032 0.000 0.981 290 T CA 0.400 62.480 62.100 -0.033 0.000 0.955 290 T CB 1.120 69.973 68.868 -0.026 0.000 1.060 290 T HN 0.821 nan 8.240 nan 0.000 0.531 291 E N 1.314 121.495 120.200 -0.031 0.000 2.485 291 E HA -0.398 3.908 4.350 -0.074 0.000 0.251 291 E C 0.724 177.311 176.600 -0.022 0.000 1.042 291 E CA 2.819 59.203 56.400 -0.027 0.000 1.158 291 E CB -0.741 28.946 29.700 -0.023 0.000 1.065 291 E HN 0.910 nan 8.360 nan 0.000 0.502 292 D N -0.514 119.874 120.400 -0.019 0.000 2.197 292 D HA 0.189 4.784 4.640 -0.074 0.000 0.290 292 D C 0.037 176.328 176.300 -0.015 0.000 1.145 292 D CA -0.210 53.781 54.000 -0.015 0.000 1.061 292 D CB -0.007 40.785 40.800 -0.013 0.000 1.151 292 D HN 0.202 nan 8.370 nan 0.000 0.504 293 L N 0.114 121.329 121.223 -0.013 0.000 2.495 293 L HA 0.332 4.628 4.340 -0.074 0.000 0.248 293 L C -0.825 176.038 176.870 -0.013 0.000 1.229 293 L CA -0.494 54.338 54.840 -0.013 0.000 0.942 293 L CB 0.656 42.709 42.059 -0.010 0.000 1.242 293 L HN 0.306 nan 8.230 nan 0.000 0.484 294 D N 1.231 121.622 120.400 -0.015 0.000 2.387 294 D HA 0.534 5.130 4.640 -0.074 0.000 0.255 294 D C -0.638 175.653 176.300 -0.015 0.000 1.081 294 D CA -0.229 53.762 54.000 -0.014 0.000 0.994 294 D CB 1.770 42.562 40.800 -0.014 0.000 1.127 294 D HN 0.136 nan 8.370 nan 0.000 0.513 295 I N 1.365 121.927 120.570 -0.014 0.000 2.534 295 I HA 0.131 4.257 4.170 -0.074 0.000 0.288 295 I C -0.534 175.576 176.117 -0.011 0.000 1.077 295 I CA -0.755 60.536 61.300 -0.014 0.000 1.051 295 I CB 2.313 40.304 38.000 -0.013 0.000 1.234 295 I HN 0.110 nan 8.210 nan 0.000 0.425 296 V N 3.956 123.864 119.914 -0.011 0.000 2.592 296 V HA 0.186 4.262 4.120 -0.074 0.000 0.278 296 V C 0.518 176.612 176.094 0.000 0.000 1.087 296 V CA -0.425 61.870 62.300 -0.007 0.000 1.282 296 V CB 0.480 32.295 31.823 -0.012 0.000 1.543 296 V HN 0.763 nan 8.190 nan 0.000 0.606 297 S N 2.649 118.355 115.700 0.010 0.000 2.558 297 S HA 0.429 4.855 4.470 -0.074 0.000 0.288 297 S C 0.014 174.634 174.600 0.034 0.000 1.318 297 S CA 0.051 58.271 58.200 0.033 0.000 1.056 297 S CB 0.237 63.468 63.200 0.053 0.000 0.853 297 S HN 0.601 nan 8.310 nan 0.000 0.505 298 R N 1.856 122.376 120.500 0.034 0.000 2.698 298 R HA 0.683 4.978 4.340 -0.074 0.000 0.275 298 R C 0.088 176.382 176.300 -0.009 0.000 1.001 298 R CA -0.672 55.437 56.100 0.015 0.000 0.896 298 R CB 1.442 31.739 30.300 -0.005 0.000 1.218 298 R HN 0.781 nan 8.270 nan 0.000 0.462 299 G N 0.268 109.024 108.800 -0.073 0.000 2.788 299 G HA2 0.731 4.647 3.960 -0.074 0.000 0.293 299 G HA3 0.731 4.647 3.960 -0.074 0.000 0.293 299 G C -1.568 173.177 174.900 -0.257 0.000 1.392 299 G CA -0.616 44.315 45.100 -0.282 0.000 0.810 299 G HN 0.404 nan 8.290 nan 0.000 0.508 300 R N -0.825 119.471 120.500 -0.339 0.000 2.561 300 R HA 0.576 4.872 4.340 -0.074 0.000 0.266 300 R C -1.570 174.561 176.300 -0.280 0.000 1.091 300 R CA -0.384 55.548 56.100 -0.280 0.000 0.927 300 R CB 1.767 31.922 30.300 -0.240 0.000 1.240 300 R HN 0.606 nan 8.270 nan 0.000 0.449 301 T N 4.352 118.705 114.554 -0.335 0.000 2.807 301 T HA 0.544 4.850 4.350 -0.074 0.000 0.279 301 T C -0.919 173.540 174.700 -0.401 0.000 0.993 301 T CA -0.266 61.708 62.100 -0.210 0.000 0.970 301 T CB 0.456 69.264 68.868 -0.101 0.000 0.950 301 T HN 0.257 nan 8.240 nan 0.000 0.441 302 F N 3.166 123.019 119.950 -0.160 0.000 2.497 302 F HA 0.477 4.959 4.527 -0.075 0.000 0.331 302 F C -1.419 174.235 175.800 -0.242 0.000 1.060 302 F CA -2.434 55.390 58.000 -0.294 0.000 0.989 302 F CB 1.195 39.855 39.000 -0.568 0.000 1.245 302 F HN 0.324 nan 8.300 nan 0.000 0.486 303 P HA 0.060 nan 4.420 nan 0.000 0.261 303 P C -0.645 176.711 177.300 0.094 0.000 1.268 303 P CA 0.668 63.788 63.100 0.032 0.000 0.833 303 P CB -0.008 31.742 31.700 0.083 0.000 1.231 304 H N -2.320 116.833 119.070 0.139 0.000 2.927 304 H HA 0.662 5.173 4.556 -0.074 0.000 0.316 304 H C -0.046 175.290 175.328 0.012 0.000 1.403 304 H CA -1.069 55.013 56.048 0.057 0.000 1.288 304 H CB 0.452 30.230 29.762 0.027 0.000 1.944 304 H HN -0.155 nan 8.280 nan 0.000 0.629 305 G N -0.066 108.794 108.800 0.100 0.000 2.537 305 G HA2 0.448 4.364 3.960 -0.074 0.000 0.273 305 G HA3 0.448 4.364 3.960 -0.074 0.000 0.273 305 G C -0.148 174.712 174.900 -0.067 0.000 1.189 305 G CA -0.766 44.318 45.100 -0.027 0.000 0.881 305 G HN 0.505 nan 8.290 nan 0.000 0.535 306 I N 0.168 120.640 120.570 -0.163 0.000 2.566 306 I HA 0.381 4.507 4.170 -0.074 0.000 0.303 306 I C 0.598 176.676 176.117 -0.066 0.000 0.983 306 I CA -0.505 60.678 61.300 -0.196 0.000 1.235 306 I CB 1.984 39.874 38.000 -0.182 0.000 1.386 306 I HN 0.525 nan 8.210 nan 0.000 0.494 307 S N 3.885 119.544 115.700 -0.069 0.000 2.503 307 S HA 0.343 4.769 4.470 -0.074 0.000 0.301 307 S C 0.600 175.123 174.600 -0.128 0.000 1.087 307 S CA -0.842 57.313 58.200 -0.075 0.000 1.042 307 S CB 2.024 65.167 63.200 -0.094 0.000 1.043 307 S HN 0.741 nan 8.310 nan 0.000 0.489 308 K N 1.559 121.753 120.400 -0.344 0.000 2.071 308 K HA -0.271 4.005 4.320 -0.074 0.000 0.217 308 K C 1.591 178.073 176.600 -0.196 0.000 1.054 308 K CA 2.447 58.498 56.287 -0.394 0.000 0.937 308 K CB -0.357 31.745 32.500 -0.663 0.000 0.719 308 K HN 0.781 nan 8.250 nan 0.000 0.454 309 E N -0.301 119.719 120.200 -0.300 0.000 2.021 309 E HA -0.178 4.128 4.350 -0.074 0.000 0.200 309 E C 1.922 178.482 176.600 -0.067 0.000 1.015 309 E CA 2.335 58.559 56.400 -0.293 0.000 0.824 309 E CB -0.535 29.015 29.700 -0.251 0.000 0.762 309 E HN 0.347 nan 8.360 nan 0.000 0.454 310 T N 0.595 115.122 114.554 -0.045 0.000 2.653 310 T HA -0.340 3.966 4.350 -0.074 0.000 0.267 310 T C 1.853 176.617 174.700 0.108 0.000 1.037 310 T CA 1.894 64.001 62.100 0.012 0.000 1.159 310 T CB -0.629 68.204 68.868 -0.059 0.000 0.859 310 T HN 0.347 nan 8.240 nan 0.000 0.449 311 A N -0.212 122.703 122.820 0.158 0.000 1.972 311 A HA -0.033 4.243 4.320 -0.074 0.000 0.219 311 A C 2.008 179.841 177.584 0.415 0.000 1.169 311 A CA 1.179 53.410 52.037 0.323 0.000 0.635 311 A CB -0.835 18.444 19.000 0.465 0.000 0.810 311 A HN 0.692 nan 8.150 nan 0.000 0.446 312 Y N 0.682 121.076 120.300 0.157 0.000 2.114 312 Y HA -0.220 4.286 4.550 -0.074 0.000 0.284 312 Y C 3.252 179.320 175.900 0.280 0.000 1.119 312 Y CA 1.350 59.601 58.100 0.252 0.000 1.108 312 Y CB -0.173 38.305 38.460 0.031 0.000 0.995 312 Y HN 0.494 nan 8.280 nan 0.000 0.491 313 S N -0.261 115.646 115.700 0.347 0.000 2.402 313 S HA -0.186 4.240 4.470 -0.074 0.000 0.229 313 S C 1.649 176.369 174.600 0.200 0.000 1.021 313 S CA 1.350 59.699 58.200 0.247 0.000 0.974 313 S CB -0.319 62.978 63.200 0.161 0.000 0.800 313 S HN 0.348 nan 8.310 nan 0.000 0.484 314 E N 2.145 122.468 120.200 0.205 0.000 2.106 314 E HA -0.101 4.205 4.350 -0.074 0.000 0.192 314 E C 2.273 178.970 176.600 0.162 0.000 0.984 314 E CA 1.272 57.789 56.400 0.195 0.000 0.806 314 E CB -0.475 29.378 29.700 0.254 0.000 0.750 314 E HN 0.700 nan 8.360 nan 0.000 0.458 315 S N -0.703 115.103 115.700 0.177 0.000 2.370 315 S HA -0.175 4.250 4.470 -0.074 0.000 0.226 315 S C 2.087 176.724 174.600 0.061 0.000 1.033 315 S CA 1.527 59.792 58.200 0.108 0.000 1.011 315 S CB -0.654 62.606 63.200 0.100 0.000 0.852 315 S HN 0.125 nan 8.310 nan 0.000 0.457 316 V N 2.176 122.146 119.914 0.094 0.000 2.237 316 V HA -0.164 3.912 4.120 -0.074 0.000 0.245 316 V C 2.806 178.927 176.094 0.045 0.000 1.046 316 V CA 2.245 64.576 62.300 0.052 0.000 1.007 316 V CB -0.824 31.066 31.823 0.111 0.000 0.638 316 V HN 0.511 nan 8.190 nan 0.000 0.445 317 K N -0.212 120.230 120.400 0.069 0.000 2.052 317 K HA -0.239 4.036 4.320 -0.074 0.000 0.215 317 K C 2.032 178.650 176.600 0.030 0.000 1.053 317 K CA 1.968 58.285 56.287 0.051 0.000 0.934 317 K CB -0.523 32.015 32.500 0.064 0.000 0.717 317 K HN 0.370 nan 8.250 nan 0.000 0.450 318 L N 0.723 121.966 121.223 0.033 0.000 2.187 318 L HA -0.211 4.085 4.340 -0.074 0.000 0.213 318 L C 2.449 179.319 176.870 -0.001 0.000 1.100 318 L CA 0.519 55.365 54.840 0.011 0.000 0.765 318 L CB -0.527 41.538 42.059 0.010 0.000 0.904 318 L HN 0.241 nan 8.230 nan 0.000 0.437 319 L N -0.479 120.741 121.223 -0.005 0.000 2.102 319 L HA -0.112 4.183 4.340 -0.074 0.000 0.202 319 L C 2.510 179.370 176.870 -0.015 0.000 1.076 319 L CA 1.474 56.300 54.840 -0.023 0.000 0.761 319 L CB -0.632 41.398 42.059 -0.049 0.000 0.921 319 L HN 0.162 nan 8.230 nan 0.000 0.444 320 Q N 0.094 119.892 119.800 -0.005 0.000 2.062 320 Q HA -0.337 3.959 4.340 -0.074 0.000 0.209 320 Q C 2.245 178.243 176.000 -0.003 0.000 0.996 320 Q CA 2.465 58.268 55.803 -0.000 0.000 0.859 320 Q CB -0.427 28.318 28.738 0.011 0.000 0.920 320 Q HN 0.503 nan 8.270 nan 0.000 0.415 321 K N 0.706 121.105 120.400 -0.001 0.000 2.286 321 K HA -0.165 4.111 4.320 -0.074 0.000 0.203 321 K C 1.747 178.343 176.600 -0.007 0.000 1.045 321 K CA 0.894 57.179 56.287 -0.004 0.000 0.935 321 K CB -0.076 32.421 32.500 -0.005 0.000 0.737 321 K HN 0.218 nan 8.250 nan 0.000 0.460 322 I N 0.489 121.052 120.570 -0.010 0.000 2.546 322 I HA -0.221 3.904 4.170 -0.074 0.000 0.255 322 I C 1.291 177.400 176.117 -0.013 0.000 1.163 322 I CA 0.445 61.737 61.300 -0.013 0.000 1.457 322 I CB 0.070 38.059 38.000 -0.019 0.000 1.092 322 I HN 0.121 nan 8.210 nan 0.000 0.434 323 L N -0.134 121.082 121.223 -0.012 0.000 2.509 323 L HA 0.020 4.316 4.340 -0.074 0.000 0.222 323 L C 0.879 177.744 176.870 -0.008 0.000 1.123 323 L CA 1.162 55.995 54.840 -0.011 0.000 0.856 323 L CB -0.553 41.498 42.059 -0.012 0.000 0.985 323 L HN 0.071 nan 8.230 nan 0.000 0.456 324 E N -0.997 119.199 120.200 -0.006 0.000 2.723 324 E HA 0.235 4.541 4.350 -0.074 0.000 0.219 324 E C 0.552 177.149 176.600 -0.006 0.000 1.060 324 E CA 0.111 56.508 56.400 -0.005 0.000 1.291 324 E CB 0.484 30.183 29.700 -0.003 0.000 1.265 324 E HN 0.276 nan 8.360 nan 0.000 0.438 325 E N -0.880 119.315 120.200 -0.007 0.000 2.768 325 E HA 0.018 4.324 4.350 -0.074 0.000 0.267 325 E C -0.197 176.397 176.600 -0.008 0.000 1.138 325 E CA -0.186 56.209 56.400 -0.007 0.000 1.914 325 E CB 0.269 29.965 29.700 -0.007 0.000 2.770 325 E HN 0.065 nan 8.360 nan 0.000 1.037 326 D N 0.926 121.320 120.400 -0.010 0.000 2.345 326 D HA 0.016 4.611 4.640 -0.074 0.000 0.247 326 D C 0.201 176.494 176.300 -0.012 0.000 1.108 326 D CA 0.405 54.398 54.000 -0.012 0.000 0.894 326 D CB 1.229 42.020 40.800 -0.015 0.000 1.203 326 D HN 0.276 nan 8.370 nan 0.000 0.430 327 E N 1.480 121.673 120.200 -0.012 0.000 2.539 327 E HA 0.137 4.443 4.350 -0.074 0.000 0.215 327 E C -0.009 176.583 176.600 -0.014 0.000 0.965 327 E CA -0.477 55.916 56.400 -0.012 0.000 1.019 327 E CB 0.407 30.101 29.700 -0.010 0.000 1.059 327 E HN 0.115 nan 8.360 nan 0.000 0.496 328 R N 2.092 122.582 120.500 -0.016 0.000 2.410 328 R HA 0.324 4.619 4.340 -0.074 0.000 0.288 328 R C -0.109 176.178 176.300 -0.022 0.000 1.051 328 R CA -0.498 55.591 56.100 -0.018 0.000 1.021 328 R CB 0.443 30.732 30.300 -0.018 0.000 1.032 328 R HN 0.060 nan 8.270 nan 0.000 0.481 329 K N 1.715 122.102 120.400 -0.023 0.000 2.469 329 K HA 0.104 4.379 4.320 -0.074 0.000 0.274 329 K C 0.273 176.852 176.600 -0.035 0.000 0.983 329 K CA 0.375 56.645 56.287 -0.028 0.000 0.974 329 K CB 0.405 32.889 32.500 -0.027 0.000 0.913 329 K HN 0.413 nan 8.250 nan 0.000 0.493 330 I N 2.491 123.035 120.570 -0.044 0.000 2.359 330 I HA 0.185 4.310 4.170 -0.074 0.000 0.294 330 I C 0.992 177.065 176.117 -0.073 0.000 0.987 330 I CA -0.182 61.086 61.300 -0.054 0.000 1.225 330 I CB 1.307 39.272 38.000 -0.058 0.000 1.366 330 I HN 0.548 nan 8.210 nan 0.000 0.466 331 R N 6.221 126.678 120.500 -0.073 0.000 2.659 331 R HA 0.415 4.711 4.340 -0.074 0.000 0.418 331 R C -0.614 175.628 176.300 -0.097 0.000 1.076 331 R CA -0.131 55.917 56.100 -0.087 0.000 1.093 331 R CB 0.384 30.648 30.300 -0.060 0.000 1.400 331 R HN 0.645 nan 8.270 nan 0.000 0.583 332 R N 0.030 120.468 120.500 -0.104 0.000 2.833 332 R HA 0.308 4.603 4.340 -0.074 0.000 0.259 332 R C -2.056 174.189 176.300 -0.093 0.000 1.047 332 R CA -0.660 55.377 56.100 -0.105 0.000 0.916 332 R CB 1.427 31.687 30.300 -0.066 0.000 1.259 332 R HN 0.050 nan 8.270 nan 0.000 0.482 333 I N 0.294 120.809 120.570 -0.091 0.000 3.006 333 I HA 0.815 4.940 4.170 -0.074 0.000 0.306 333 I C -0.522 175.568 176.117 -0.045 0.000 1.250 333 I CA 0.008 61.266 61.300 -0.071 0.000 0.996 333 I CB 2.488 40.436 38.000 -0.087 0.000 1.261 333 I HN 0.762 nan 8.210 nan 0.000 0.442 334 G N 2.653 111.426 108.800 -0.046 0.000 2.325 334 G HA2 0.539 4.454 3.960 -0.074 0.000 0.295 334 G HA3 0.539 4.454 3.960 -0.074 0.000 0.295 334 G C -2.252 172.611 174.900 -0.062 0.000 1.274 334 G CA 0.101 45.175 45.100 -0.043 0.000 0.857 334 G HN 0.975 nan 8.290 nan 0.000 0.499 335 V N -0.761 119.098 119.914 -0.091 0.000 3.159 335 V HA 0.997 5.073 4.120 -0.074 0.000 0.308 335 V C -1.182 174.779 176.094 -0.222 0.000 1.190 335 V CA -0.799 61.403 62.300 -0.164 0.000 1.037 335 V CB 2.328 34.012 31.823 -0.231 0.000 1.060 335 V HN 1.325 nan 8.190 nan 0.000 0.437 336 R N 2.699 123.021 120.500 -0.297 0.000 2.604 336 R HA 0.577 4.873 4.340 -0.074 0.000 0.270 336 R C -2.415 173.771 176.300 -0.189 0.000 1.052 336 R CA -0.415 55.556 56.100 -0.214 0.000 0.902 336 R CB 1.698 31.961 30.300 -0.061 0.000 1.233 336 R HN 0.562 nan 8.270 nan 0.000 0.455 337 F N 2.456 122.477 119.950 0.118 0.000 2.363 337 F HA 0.436 4.918 4.527 -0.075 0.000 0.366 337 F C 0.014 175.829 175.800 0.025 0.000 1.083 337 F CA -0.408 57.626 58.000 0.056 0.000 1.176 337 F CB 1.574 40.568 39.000 -0.010 0.000 1.432 337 F HN 0.377 nan 8.300 nan 0.000 0.482 338 S N 1.708 117.546 115.700 0.231 0.000 2.661 338 S HA 0.386 4.811 4.470 -0.074 0.000 0.265 338 S C -0.284 174.324 174.600 0.014 0.000 1.225 338 S CA -0.916 57.371 58.200 0.145 0.000 0.986 338 S CB 0.440 63.728 63.200 0.146 0.000 1.008 338 S HN 0.486 nan 8.310 nan 0.000 0.565 339 K N 0.405 120.852 120.400 0.078 0.000 5.728 339 K HA -0.164 4.112 4.320 -0.074 0.000 0.427 339 K C -1.362 175.182 176.600 -0.093 0.000 1.056 339 K CA 0.288 56.600 56.287 0.042 0.000 1.274 339 K CB -1.411 31.114 32.500 0.043 0.000 1.831 339 K HN 0.336 nan 8.250 nan 0.000 0.384 340 F N 1.644 121.623 119.950 0.047 0.000 2.408 340 F HA 0.505 4.989 4.527 -0.073 0.000 0.325 340 F C 1.555 177.368 175.800 0.022 0.000 1.082 340 F CA -0.916 57.099 58.000 0.024 0.000 1.032 340 F CB 0.808 39.815 39.000 0.012 0.000 1.259 340 F HN 0.137 nan 8.300 nan 0.000 0.503 341 I N 0.000 120.710 120.570 0.234 0.000 2.984 341 I HA 0.000 4.126 4.170 -0.074 0.000 0.288 341 I CA 0.000 61.385 61.300 0.141 0.000 1.566 341 I CB 0.000 38.060 38.000 0.099 0.000 1.214 341 I HN 0.000 nan 8.210 nan 0.000 0.494