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 3gii_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 3.957 3.960 -0.005 0.000 0.244 1 G C 0.000 174.919 174.900 0.032 0.000 0.946 1 G CA 0.000 45.117 45.100 0.028 0.000 0.502 2 I N 2.218 122.781 120.570 -0.013 0.000 2.500 2 I HA 0.398 4.565 4.170 -0.005 0.000 0.286 2 I C -0.318 175.820 176.117 0.034 0.000 1.063 2 I CA -1.090 60.185 61.300 -0.042 0.000 1.062 2 I CB 2.392 40.227 38.000 -0.274 0.000 1.223 2 I HN 0.228 nan 8.210 nan 0.000 0.435 3 V N 6.799 126.783 119.914 0.117 0.000 2.483 3 V HA 0.468 4.585 4.120 -0.005 0.000 0.295 3 V C -0.292 175.915 176.094 0.188 0.000 1.035 3 V CA -0.640 61.755 62.300 0.159 0.000 0.896 3 V CB 2.259 34.204 31.823 0.203 0.000 0.986 3 V HN 0.492 nan 8.190 nan 0.000 0.447 4 L N 4.924 126.251 121.223 0.173 0.000 2.322 4 L HA 0.673 5.010 4.340 -0.005 0.000 0.281 4 L C -1.362 175.615 176.870 0.178 0.000 1.014 4 L CA -0.474 54.458 54.840 0.153 0.000 0.815 4 L CB 1.496 43.598 42.059 0.071 0.000 1.247 4 L HN 0.653 nan 8.230 nan 0.000 0.421 5 F N 5.440 125.376 119.950 -0.024 0.000 2.507 5 F HA 0.699 5.223 4.527 -0.005 0.000 0.325 5 F C -1.239 174.469 175.800 -0.154 0.000 1.116 5 F CA -0.593 57.295 58.000 -0.186 0.000 0.930 5 F CB 1.724 40.577 39.000 -0.244 0.000 1.146 5 F HN 0.111 nan 8.300 nan 0.000 0.447 6 V N 4.459 123.777 119.914 -0.993 0.000 2.495 6 V HA 0.440 4.557 4.120 -0.005 0.000 0.298 6 V C -1.341 174.091 176.094 -1.104 0.000 1.031 6 V CA -0.709 61.167 62.300 -0.707 0.000 0.871 6 V CB 1.710 33.353 31.823 -0.300 0.000 0.988 6 V HN 0.773 nan 8.190 nan 0.000 0.432 7 D N 2.658 122.691 120.400 -0.611 0.000 2.863 7 D HA 0.570 5.207 4.640 -0.005 0.000 0.245 7 D C -0.948 175.294 176.300 -0.097 0.000 1.211 7 D CA -0.423 53.285 54.000 -0.486 0.000 0.888 7 D CB 1.220 41.901 40.800 -0.199 0.000 1.483 7 D HN 0.206 nan 8.370 nan 0.000 0.533 8 F N 1.649 121.435 119.950 -0.273 0.000 2.429 8 F HA 0.264 4.789 4.527 -0.004 0.000 0.348 8 F C 0.927 176.690 175.800 -0.062 0.000 1.109 8 F CA -0.824 57.044 58.000 -0.220 0.000 1.232 8 F CB 0.252 38.975 39.000 -0.462 0.000 1.157 8 F HN 0.259 nan 8.300 nan 0.000 0.564 9 D N 1.868 122.370 120.400 0.170 0.000 2.350 9 D HA 0.066 4.703 4.640 -0.005 0.000 0.249 9 D C 0.247 176.583 176.300 0.061 0.000 1.119 9 D CA -0.031 54.085 54.000 0.194 0.000 0.886 9 D CB 0.138 41.057 40.800 0.199 0.000 1.195 9 D HN 0.588 nan 8.370 nan 0.000 0.437 10 Y N 0.425 120.876 120.300 0.250 0.000 2.952 10 Y HA -0.358 4.189 4.550 -0.005 0.000 0.219 10 Y C 0.748 176.729 175.900 0.134 0.000 1.085 10 Y CA -0.389 57.787 58.100 0.127 0.000 0.872 10 Y CB -2.138 36.380 38.460 0.096 0.000 1.114 10 Y HN 0.298 nan 8.280 nan 0.000 0.482 11 F N 1.659 121.552 119.950 -0.095 0.000 2.027 11 F HA -0.295 4.229 4.527 -0.006 0.000 0.297 11 F C 2.137 177.883 175.800 -0.090 0.000 1.129 11 F CA 1.957 59.908 58.000 -0.081 0.000 1.195 11 F CB -0.789 38.252 39.000 0.069 0.000 0.960 11 F HN 0.359 nan 8.300 nan 0.000 0.485 12 Y N 0.366 120.349 120.300 -0.528 0.000 2.165 12 Y HA -0.112 4.436 4.550 -0.004 0.000 0.286 12 Y C 2.690 178.192 175.900 -0.663 0.000 1.155 12 Y CA 0.724 58.167 58.100 -1.095 0.000 1.164 12 Y CB -1.886 36.014 38.460 -0.933 0.000 0.978 12 Y HN 0.188 nan 8.280 nan 0.000 0.513 13 A N -0.310 122.446 122.820 -0.107 0.000 1.930 13 A HA -0.229 4.088 4.320 -0.005 0.000 0.217 13 A C 2.304 179.908 177.584 0.033 0.000 1.175 13 A CA 1.642 53.706 52.037 0.044 0.000 0.627 13 A CB -0.754 18.382 19.000 0.227 0.000 0.815 13 A HN 0.505 nan 8.150 nan 0.000 0.443 14 Q N -0.370 119.322 119.800 -0.180 0.000 2.119 14 Q HA -0.102 4.235 4.340 -0.005 0.000 0.201 14 Q C 1.949 177.847 176.000 -0.171 0.000 0.972 14 Q CA 1.597 57.216 55.803 -0.307 0.000 0.847 14 Q CB -0.153 28.146 28.738 -0.731 0.000 0.903 14 Q HN 0.427 nan 8.270 nan 0.000 0.433 15 V N 1.470 121.226 119.914 -0.264 0.000 2.392 15 V HA -0.239 3.878 4.120 -0.005 0.000 0.249 15 V C 2.121 178.189 176.094 -0.042 0.000 1.059 15 V CA 1.805 63.996 62.300 -0.183 0.000 1.051 15 V CB -0.452 31.198 31.823 -0.289 0.000 0.658 15 V HN 0.369 nan 8.190 nan 0.000 0.455 16 E N -0.026 120.163 120.200 -0.019 0.000 2.106 16 E HA -0.189 4.157 4.350 -0.005 0.000 0.192 16 E C 2.182 178.808 176.600 0.043 0.000 0.984 16 E CA 0.982 57.411 56.400 0.050 0.000 0.806 16 E CB -0.133 29.611 29.700 0.074 0.000 0.750 16 E HN 0.716 nan 8.360 nan 0.000 0.458 17 E N 0.494 120.722 120.200 0.047 0.000 2.150 17 E HA -0.099 4.248 4.350 -0.005 0.000 0.193 17 E C 2.189 178.812 176.600 0.038 0.000 0.985 17 E CA 0.707 57.144 56.400 0.061 0.000 0.814 17 E CB 0.099 29.866 29.700 0.112 0.000 0.752 17 E HN 0.018 nan 8.360 nan 0.000 0.466 18 V N 1.060 120.984 119.914 0.016 0.000 2.427 18 V HA -0.213 3.904 4.120 -0.005 0.000 0.248 18 V C 2.033 178.135 176.094 0.013 0.000 1.051 18 V CA 1.180 63.485 62.300 0.009 0.000 1.048 18 V CB -0.212 31.606 31.823 -0.008 0.000 0.666 18 V HN 0.210 nan 8.190 nan 0.000 0.456 19 L N 0.061 121.294 121.223 0.017 0.000 2.240 19 L HA 0.115 4.452 4.340 -0.005 0.000 0.211 19 L C 1.020 177.902 176.870 0.021 0.000 1.106 19 L CA 1.309 56.160 54.840 0.018 0.000 0.793 19 L CB -0.705 41.367 42.059 0.022 0.000 0.927 19 L HN 0.446 nan 8.230 nan 0.000 0.446 20 N N -1.012 117.705 118.700 0.028 0.000 2.675 20 N HA 0.231 4.968 4.740 -0.005 0.000 0.254 20 N C -2.394 173.135 175.510 0.032 0.000 1.224 20 N CA -1.575 51.492 53.050 0.028 0.000 0.777 20 N CB 1.353 39.859 38.487 0.032 0.000 1.256 20 N HN -0.178 nan 8.380 nan 0.000 0.531 21 P HA 0.010 nan 4.420 nan 0.000 0.245 21 P C 1.066 178.385 177.300 0.032 0.000 1.212 21 P CA 0.503 63.623 63.100 0.033 0.000 0.774 21 P CB 0.221 31.937 31.700 0.027 0.000 0.999 22 S N -0.780 114.937 115.700 0.028 0.000 2.474 22 S HA -0.089 4.378 4.470 -0.005 0.000 0.235 22 S C 1.650 176.268 174.600 0.030 0.000 0.997 22 S CA 0.791 59.007 58.200 0.027 0.000 0.949 22 S CB -1.145 62.069 63.200 0.023 0.000 0.766 22 S HN -0.062 nan 8.310 nan 0.000 0.517 23 L N 1.293 122.537 121.223 0.035 0.000 2.217 23 L HA 0.242 4.579 4.340 -0.005 0.000 0.211 23 L C 1.270 178.167 176.870 0.044 0.000 1.107 23 L CA 0.960 55.823 54.840 0.038 0.000 0.783 23 L CB -1.070 41.016 42.059 0.044 0.000 0.919 23 L HN 0.291 nan 8.230 nan 0.000 0.442 24 K N 0.435 120.865 120.400 0.051 0.000 2.472 24 K HA 0.201 4.518 4.320 -0.005 0.000 0.280 24 K C 1.151 177.776 176.600 0.042 0.000 1.028 24 K CA 0.857 57.179 56.287 0.058 0.000 1.045 24 K CB -0.076 32.459 32.500 0.058 0.000 0.902 24 K HN 0.353 nan 8.250 nan 0.000 0.478 25 G N 2.351 111.174 108.800 0.039 0.000 2.175 25 G HA2 -0.285 3.672 3.960 -0.005 0.000 0.244 25 G HA3 -0.285 3.672 3.960 -0.005 0.000 0.244 25 G C -0.128 174.789 174.900 0.029 0.000 0.982 25 G CA 0.716 45.834 45.100 0.030 0.000 0.641 25 G HN 0.630 nan 8.290 nan 0.000 0.527 26 K N 0.113 120.528 120.400 0.025 0.000 2.395 26 K HA 0.761 5.078 4.320 -0.005 0.000 0.247 26 K C -3.109 173.494 176.600 0.005 0.000 0.973 26 K CA -2.297 54.002 56.287 0.019 0.000 0.828 26 K CB 3.213 35.721 32.500 0.014 0.000 1.272 26 K HN -0.007 nan 8.250 nan 0.000 0.439 27 P HA 0.060 nan 4.420 nan 0.000 0.271 27 P C -0.731 176.518 177.300 -0.085 0.000 1.220 27 P CA -0.359 62.724 63.100 -0.028 0.000 0.768 27 P CB 1.005 32.697 31.700 -0.014 0.000 0.848 28 V N 4.557 124.417 119.914 -0.090 0.000 2.604 28 V HA 0.417 4.534 4.120 -0.005 0.000 0.305 28 V C 0.082 176.082 176.094 -0.157 0.000 1.043 28 V CA -0.705 61.527 62.300 -0.113 0.000 0.888 28 V CB 2.437 34.248 31.823 -0.018 0.000 0.995 28 V HN 0.267 nan 8.190 nan 0.000 0.429 29 V N 4.794 124.557 119.914 -0.252 0.000 2.525 29 V HA 0.464 4.581 4.120 -0.005 0.000 0.299 29 V C -0.480 175.560 176.094 -0.090 0.000 1.034 29 V CA -0.603 61.560 62.300 -0.228 0.000 0.863 29 V CB 2.093 33.638 31.823 -0.463 0.000 0.999 29 V HN 0.600 nan 8.190 nan 0.000 0.423 30 V N 3.719 123.630 119.914 -0.005 0.000 2.394 30 V HA 0.478 4.595 4.120 -0.005 0.000 0.282 30 V C -0.093 176.027 176.094 0.043 0.000 1.031 30 V CA -0.303 62.040 62.300 0.070 0.000 0.881 30 V CB 1.467 33.366 31.823 0.126 0.000 0.982 30 V HN 0.994 nan 8.190 nan 0.000 0.451 31 C N 4.261 123.560 119.300 -0.002 0.000 2.507 31 C HA 0.624 5.081 4.460 -0.005 0.000 0.319 31 C C 0.166 175.015 174.990 -0.235 0.000 1.208 31 C CA -0.866 58.013 59.018 -0.232 0.000 1.619 31 C CB 1.606 28.963 27.740 -0.640 0.000 2.230 31 C HN 0.618 nan 8.230 nan 0.000 0.492 32 V N 3.475 123.257 119.914 -0.220 0.000 2.304 32 V HA 0.271 4.388 4.120 -0.005 0.000 0.262 32 V C -0.281 175.687 176.094 -0.210 0.000 1.061 32 V CA -0.036 62.196 62.300 -0.112 0.000 0.872 32 V CB -0.641 31.173 31.823 -0.015 0.000 1.077 32 V HN 0.659 nan 8.190 nan 0.000 0.480 33 F N 2.816 122.772 119.950 0.010 0.000 2.429 33 F HA 0.287 4.812 4.527 -0.004 0.000 0.348 33 F C 1.476 177.248 175.800 -0.046 0.000 1.109 33 F CA 0.236 58.214 58.000 -0.036 0.000 1.232 33 F CB 1.517 40.497 39.000 -0.032 0.000 1.157 33 F HN 0.534 nan 8.300 nan 0.000 0.564 34 S N 0.270 116.022 115.700 0.087 0.000 2.701 34 S HA 0.305 4.772 4.470 -0.005 0.000 0.242 34 S C 1.340 175.942 174.600 0.004 0.000 1.025 34 S CA 0.063 58.275 58.200 0.020 0.000 1.016 34 S CB 0.028 63.205 63.200 -0.038 0.000 0.977 34 S HN 1.231 nan 8.310 nan 0.000 0.546 35 G N 2.401 111.203 108.800 0.003 0.000 2.200 35 G HA2 -0.338 3.619 3.960 -0.005 0.000 0.267 35 G HA3 -0.338 3.619 3.960 -0.005 0.000 0.267 35 G C 1.145 176.040 174.900 -0.009 0.000 0.993 35 G CA 0.732 45.829 45.100 -0.004 0.000 0.701 35 G HN 0.462 nan 8.290 nan 0.000 0.524 36 R N -1.019 119.443 120.500 -0.063 0.000 2.148 36 R HA 0.230 4.567 4.340 -0.005 0.000 0.223 36 R C 1.134 177.538 176.300 0.173 0.000 1.088 36 R CA 1.796 57.916 56.100 0.034 0.000 0.985 36 R CB -0.329 30.002 30.300 0.052 0.000 0.880 36 R HN 0.935 nan 8.270 nan 0.000 0.451 37 F N -2.590 117.385 119.950 0.042 0.000 3.194 37 F HA 0.275 4.798 4.527 -0.006 0.000 0.327 37 F C -0.892 174.933 175.800 0.042 0.000 1.141 37 F CA -1.548 56.472 58.000 0.032 0.000 0.862 37 F CB 0.661 39.674 39.000 0.022 0.000 1.447 37 F HN -0.273 nan 8.300 nan 0.000 0.479 38 E N 1.354 121.728 120.200 0.290 0.000 2.491 38 E HA 0.088 4.435 4.350 -0.005 0.000 0.250 38 E C -0.647 176.014 176.600 0.101 0.000 1.061 38 E CA 1.003 57.493 56.400 0.151 0.000 0.942 38 E CB -0.326 29.473 29.700 0.164 0.000 0.957 38 E HN 0.637 nan 8.360 nan 0.000 0.480 39 D N 2.149 122.559 120.400 0.016 0.000 2.981 39 D HA -0.183 4.454 4.640 -0.005 0.000 0.223 39 D C -0.282 175.908 176.300 -0.184 0.000 1.151 39 D CA 1.288 55.349 54.000 0.100 0.000 0.827 39 D CB -1.688 39.181 40.800 0.115 0.000 1.101 39 D HN 0.510 nan 8.370 nan 0.000 0.426 40 S N -0.712 114.573 115.700 -0.691 0.000 2.573 40 S HA 0.531 4.998 4.470 -0.005 0.000 0.277 40 S C 0.987 175.393 174.600 -0.323 0.000 1.346 40 S CA 0.603 58.224 58.200 -0.964 0.000 1.034 40 S CB 2.121 64.553 63.200 -1.280 0.000 0.879 40 S HN 1.258 nan 8.310 nan 0.000 0.528 41 G N 0.304 108.971 108.800 -0.222 0.000 2.373 41 G HA2 0.511 4.467 3.960 -0.005 0.000 0.634 41 G HA3 0.511 4.467 3.960 -0.005 0.000 0.634 41 G C -0.605 174.223 174.900 -0.120 0.000 1.267 41 G CA -0.263 44.749 45.100 -0.146 0.000 1.008 41 G HN 1.787 nan 8.290 nan 0.000 0.497 42 A N -1.455 121.296 122.820 -0.114 0.000 2.387 42 A HA 0.910 5.227 4.320 -0.005 0.000 0.303 42 A C -0.195 177.333 177.584 -0.093 0.000 1.145 42 A CA -0.162 51.831 52.037 -0.075 0.000 0.801 42 A CB 1.800 20.779 19.000 -0.035 0.000 1.342 42 A HN 1.883 nan 8.150 nan 0.000 0.440 43 V N 1.406 121.291 119.914 -0.048 0.000 2.461 43 V HA 0.411 4.528 4.120 -0.005 0.000 0.275 43 V C 1.327 177.409 176.094 -0.020 0.000 1.047 43 V CA 0.573 62.853 62.300 -0.033 0.000 0.955 43 V CB 0.724 32.542 31.823 -0.008 0.000 0.988 43 V HN 1.153 nan 8.190 nan 0.000 0.471 44 A N 4.204 127.026 122.820 0.003 0.000 1.874 44 A HA 0.225 4.542 4.320 -0.005 0.000 0.214 44 A C 1.105 178.655 177.584 -0.057 0.000 1.189 44 A CA 1.526 53.573 52.037 0.017 0.000 0.615 44 A CB 0.158 19.248 19.000 0.151 0.000 0.830 44 A HN 0.764 nan 8.150 nan 0.000 0.443 45 T N -3.432 111.095 114.554 -0.045 0.000 2.733 45 T HA 0.553 4.900 4.350 -0.005 0.000 0.312 45 T C -1.826 172.845 174.700 -0.049 0.000 1.590 45 T CA 0.146 62.199 62.100 -0.080 0.000 1.005 45 T CB 1.235 70.017 68.868 -0.143 0.000 1.528 45 T HN 1.234 nan 8.240 nan 0.000 0.496 46 A N 2.275 125.053 122.820 -0.069 0.000 2.539 46 A HA 0.790 5.107 4.320 -0.005 0.000 0.296 46 A C -0.362 177.162 177.584 -0.099 0.000 1.073 46 A CA -0.841 51.150 52.037 -0.076 0.000 0.700 46 A CB 1.324 20.266 19.000 -0.097 0.000 1.296 46 A HN 1.024 nan 8.150 nan 0.000 0.405 47 N N -0.157 118.488 118.700 -0.092 0.000 2.294 47 N HA 0.128 4.865 4.740 -0.005 0.000 0.248 47 N C 0.302 175.602 175.510 -0.350 0.000 1.300 47 N CA 0.174 53.056 53.050 -0.280 0.000 0.925 47 N CB -0.155 38.160 38.487 -0.285 0.000 1.188 47 N HN 0.573 nan 8.380 nan 0.000 0.512 48 Y N -1.016 119.009 120.300 -0.459 0.000 2.352 48 Y HA -0.097 4.450 4.550 -0.005 0.000 0.292 48 Y C 1.980 177.782 175.900 -0.163 0.000 1.136 48 Y CA 1.341 59.281 58.100 -0.267 0.000 1.227 48 Y CB -0.102 38.188 38.460 -0.284 0.000 0.991 48 Y HN 0.603 nan 8.280 nan 0.000 0.545 49 E N -0.035 120.154 120.200 -0.019 0.000 2.031 49 E HA -0.203 4.144 4.350 -0.005 0.000 0.193 49 E C 2.430 179.097 176.600 0.113 0.000 0.994 49 E CA 1.363 57.789 56.400 0.044 0.000 0.800 49 E CB -0.541 29.186 29.700 0.046 0.000 0.752 49 E HN 0.387 nan 8.360 nan 0.000 0.447 50 A N 0.907 123.757 122.820 0.049 0.000 1.908 50 A HA -0.242 4.075 4.320 -0.005 0.000 0.218 50 A C 2.077 179.705 177.584 0.073 0.000 1.181 50 A CA 1.771 53.854 52.037 0.077 0.000 0.627 50 A CB -0.463 18.514 19.000 -0.038 0.000 0.818 50 A HN 0.080 nan 8.150 nan 0.000 0.445 51 R N -0.474 119.995 120.500 -0.052 0.000 2.096 51 R HA -0.095 4.242 4.340 -0.005 0.000 0.235 51 R C 2.099 178.349 176.300 -0.083 0.000 1.127 51 R CA 1.511 57.554 56.100 -0.095 0.000 0.968 51 R CB -0.247 29.917 30.300 -0.226 0.000 0.861 51 R HN 0.519 nan 8.270 nan 0.000 0.440 52 K N -0.348 119.970 120.400 -0.137 0.000 2.218 52 K HA -0.145 4.172 4.320 -0.005 0.000 0.205 52 K C 0.916 177.266 176.600 -0.417 0.000 1.046 52 K CA 1.239 57.342 56.287 -0.306 0.000 0.933 52 K CB -0.024 32.200 32.500 -0.461 0.000 0.728 52 K HN 0.124 nan 8.250 nan 0.000 0.454 53 F N -0.512 119.430 119.950 -0.014 0.000 2.645 53 F HA 0.224 4.748 4.527 -0.006 0.000 0.300 53 F C 1.319 177.116 175.800 -0.004 0.000 1.115 53 F CA 0.192 58.189 58.000 -0.005 0.000 1.355 53 F CB 0.823 39.823 39.000 0.000 0.000 1.026 53 F HN 0.132 nan 8.300 nan 0.000 0.536 54 G N -0.220 108.632 108.800 0.087 0.000 2.176 54 G HA2 -0.246 3.711 3.960 -0.005 0.000 0.232 54 G HA3 -0.246 3.711 3.960 -0.005 0.000 0.232 54 G C 0.006 174.932 174.900 0.044 0.000 0.986 54 G CA -0.085 45.048 45.100 0.054 0.000 0.643 54 G HN 0.091 nan 8.290 nan 0.000 0.522 55 V N 3.134 123.080 119.914 0.053 0.000 2.405 55 V HA 0.519 4.636 4.120 -0.005 0.000 0.264 55 V C 0.659 176.741 176.094 -0.020 0.000 1.048 55 V CA 0.852 63.170 62.300 0.029 0.000 0.966 55 V CB 0.741 32.587 31.823 0.038 0.000 1.015 55 V HN 0.665 nan 8.190 nan 0.000 0.477 56 K N 3.977 124.364 120.400 -0.021 0.000 2.480 56 K HA 0.868 5.185 4.320 -0.005 0.000 0.258 56 K C -0.400 176.178 176.600 -0.036 0.000 0.990 56 K CA -0.917 55.342 56.287 -0.047 0.000 0.857 56 K CB 2.085 34.555 32.500 -0.050 0.000 1.384 56 K HN 0.489 nan 8.250 nan 0.000 0.446 57 A N 0.235 123.025 122.820 -0.050 0.000 2.584 57 A HA 0.354 4.671 4.320 -0.005 0.000 0.239 57 A C 1.273 178.842 177.584 -0.025 0.000 1.043 57 A CA 1.386 53.398 52.037 -0.042 0.000 0.756 57 A CB -1.324 17.643 19.000 -0.055 0.000 0.963 57 A HN 1.458 nan 8.150 nan 0.000 0.511 58 G N 1.197 109.986 108.800 -0.018 0.000 2.234 58 G HA2 -0.222 3.735 3.960 -0.005 0.000 0.235 58 G HA3 -0.222 3.735 3.960 -0.005 0.000 0.235 58 G C 0.404 175.302 174.900 -0.004 0.000 0.997 58 G CA 0.249 45.342 45.100 -0.010 0.000 0.623 58 G HN 1.969 nan 8.290 nan 0.000 0.514 59 I N -0.064 120.505 120.570 -0.001 0.000 2.662 59 I HA 0.671 4.838 4.170 -0.005 0.000 0.291 59 I C -2.029 174.095 176.117 0.010 0.000 1.046 59 I CA -2.416 58.890 61.300 0.010 0.000 1.361 59 I CB 0.750 38.761 38.000 0.019 0.000 1.429 59 I HN -0.095 nan 8.210 nan 0.000 0.558 60 P HA 0.183 nan 4.420 nan 0.000 0.269 60 P C 0.663 177.972 177.300 0.016 0.000 1.215 60 P CA -0.045 63.066 63.100 0.019 0.000 0.780 60 P CB 0.699 32.430 31.700 0.052 0.000 0.898 61 I N 1.497 122.055 120.570 -0.019 0.000 2.226 61 I HA -0.222 3.945 4.170 -0.005 0.000 0.245 61 I C 2.131 178.245 176.117 -0.005 0.000 1.100 61 I CA 1.582 62.866 61.300 -0.027 0.000 1.374 61 I CB -0.567 37.359 38.000 -0.124 0.000 1.057 61 I HN 0.212 nan 8.210 nan 0.000 0.413 62 V N -1.233 118.698 119.914 0.028 0.000 2.626 62 V HA -0.208 3.909 4.120 -0.005 0.000 0.252 62 V C 2.334 178.450 176.094 0.038 0.000 1.067 62 V CA 1.904 64.230 62.300 0.043 0.000 1.081 62 V CB -0.793 31.105 31.823 0.125 0.000 0.686 62 V HN 0.337 nan 8.190 nan 0.000 0.468 63 E N 1.787 122.016 120.200 0.049 0.000 2.110 63 E HA -0.093 4.254 4.350 -0.005 0.000 0.193 63 E C 2.109 178.746 176.600 0.062 0.000 0.988 63 E CA 1.884 58.313 56.400 0.048 0.000 0.804 63 E CB -0.654 29.073 29.700 0.046 0.000 0.745 63 E HN 0.686 nan 8.360 nan 0.000 0.458 64 A N 0.693 123.565 122.820 0.087 0.000 1.929 64 A HA -0.115 4.202 4.320 -0.005 0.000 0.216 64 A C 1.982 179.670 177.584 0.173 0.000 1.176 64 A CA 1.272 53.404 52.037 0.158 0.000 0.628 64 A CB -0.324 18.834 19.000 0.264 0.000 0.816 64 A HN 0.056 nan 8.150 nan 0.000 0.444 65 K N 0.457 120.882 120.400 0.041 0.000 2.148 65 K HA -0.090 4.227 4.320 -0.005 0.000 0.204 65 K C 1.647 178.256 176.600 0.014 0.000 1.050 65 K CA 1.250 57.510 56.287 -0.045 0.000 0.942 65 K CB -0.238 32.156 32.500 -0.177 0.000 0.724 65 K HN 0.539 nan 8.250 nan 0.000 0.446 66 K N 0.322 120.735 120.400 0.022 0.000 2.283 66 K HA -0.004 4.313 4.320 -0.005 0.000 0.202 66 K C 2.111 178.726 176.600 0.026 0.000 1.048 66 K CA 0.824 57.123 56.287 0.020 0.000 0.948 66 K CB 0.019 32.532 32.500 0.022 0.000 0.742 66 K HN 0.136 nan 8.250 nan 0.000 0.458 67 I N 0.213 120.810 120.570 0.044 0.000 2.628 67 I HA -0.062 4.105 4.170 -0.005 0.000 0.255 67 I C 0.985 177.098 176.117 -0.006 0.000 1.119 67 I CA 0.609 61.930 61.300 0.035 0.000 1.448 67 I CB 0.379 38.421 38.000 0.070 0.000 1.133 67 I HN -0.048 nan 8.210 nan 0.000 0.438 68 L N 2.590 123.840 121.223 0.046 0.000 2.556 68 L HA 0.270 4.607 4.340 -0.005 0.000 0.243 68 L C -1.637 175.311 176.870 0.130 0.000 1.331 68 L CA -1.133 53.724 54.840 0.029 0.000 0.927 68 L CB 0.836 42.917 42.059 0.036 0.000 1.219 68 L HN -0.062 nan 8.230 nan 0.000 0.490 69 P HA -0.133 nan 4.420 nan 0.000 0.219 69 P C 0.511 177.879 177.300 0.113 0.000 1.146 69 P CA 1.283 64.422 63.100 0.064 0.000 0.808 69 P CB 0.298 32.008 31.700 0.016 0.000 0.779 70 N N -0.875 117.876 118.700 0.085 0.000 2.214 70 N HA 0.193 4.930 4.740 -0.005 0.000 0.214 70 N C 0.696 176.254 175.510 0.080 0.000 1.132 70 N CA -0.133 52.963 53.050 0.076 0.000 0.856 70 N CB 0.051 38.550 38.487 0.020 0.000 1.020 70 N HN 0.099 nan 8.380 nan 0.000 0.509 71 A N 0.272 123.157 122.820 0.109 0.000 2.366 71 A HA 0.326 4.643 4.320 -0.005 0.000 0.250 71 A C 0.297 177.867 177.584 -0.024 0.000 1.099 71 A CA -0.099 51.916 52.037 -0.037 0.000 0.794 71 A CB 0.432 19.292 19.000 -0.234 0.000 1.056 71 A HN 0.004 nan 8.150 nan 0.000 0.499 72 V N 0.975 120.794 119.914 -0.160 0.000 2.383 72 V HA 0.274 4.391 4.120 -0.005 0.000 0.275 72 V C -1.129 174.837 176.094 -0.214 0.000 1.036 72 V CA 0.065 62.331 62.300 -0.057 0.000 0.889 72 V CB 0.126 31.940 31.823 -0.015 0.000 0.985 72 V HN 0.643 nan 8.190 nan 0.000 0.459 73 Y N 5.705 126.057 120.300 0.087 0.000 2.369 73 Y HA 0.636 5.182 4.550 -0.006 0.000 0.337 73 Y C 0.046 176.046 175.900 0.167 0.000 0.961 73 Y CA -0.478 57.695 58.100 0.122 0.000 1.186 73 Y CB 1.251 39.803 38.460 0.154 0.000 1.139 73 Y HN 0.436 nan 8.280 nan 0.000 0.494 74 L N 6.255 127.624 121.223 0.243 0.000 2.342 74 L HA 0.621 4.958 4.340 -0.005 0.000 0.271 74 L C -2.400 174.655 176.870 0.308 0.000 1.008 74 L CA -2.359 52.622 54.840 0.236 0.000 0.818 74 L CB 2.176 44.328 42.059 0.155 0.000 1.296 74 L HN 0.363 nan 8.230 nan 0.000 0.427 75 P HA 0.115 nan 4.420 nan 0.000 0.278 75 P C -0.758 176.674 177.300 0.220 0.000 1.238 75 P CA -0.608 62.714 63.100 0.371 0.000 0.794 75 P CB 1.027 32.918 31.700 0.319 0.000 0.955 76 M N 3.608 123.328 119.600 0.201 0.000 2.246 76 M HA 0.047 4.524 4.480 -0.005 0.000 0.350 76 M C 0.162 176.461 176.300 -0.002 0.000 1.406 76 M CA 0.526 55.942 55.300 0.194 0.000 1.089 76 M CB -0.017 32.706 32.600 0.204 0.000 1.782 76 M HN 0.229 nan 8.290 nan 0.000 0.457 77 R N 4.178 124.500 120.500 -0.296 0.000 2.423 77 R HA 0.129 4.466 4.340 -0.005 0.000 0.293 77 R C 0.430 176.108 176.300 -1.036 0.000 1.196 77 R CA -0.488 55.268 56.100 -0.574 0.000 1.262 77 R CB 0.737 30.727 30.300 -0.518 0.000 1.116 77 R HN 0.640 nan 8.270 nan 0.000 0.566 78 K N 2.073 122.161 120.400 -0.519 0.000 2.063 78 K HA -0.205 4.112 4.320 -0.005 0.000 0.208 78 K C 0.955 177.370 176.600 -0.307 0.000 1.048 78 K CA 1.939 58.008 56.287 -0.363 0.000 0.928 78 K CB 0.332 32.775 32.500 -0.095 0.000 0.713 78 K HN 0.384 nan 8.250 nan 0.000 0.442 79 E N -0.316 119.739 120.200 -0.241 0.000 2.097 79 E HA -0.168 4.179 4.350 -0.005 0.000 0.196 79 E C 1.987 178.492 176.600 -0.158 0.000 1.000 79 E CA 1.485 57.803 56.400 -0.138 0.000 0.804 79 E CB -0.462 29.176 29.700 -0.103 0.000 0.740 79 E HN 0.080 nan 8.360 nan 0.000 0.454 80 V N 0.385 120.115 119.914 -0.307 0.000 2.379 80 V HA -0.217 3.900 4.120 -0.005 0.000 0.245 80 V C 1.726 177.741 176.094 -0.131 0.000 1.044 80 V CA 1.492 63.647 62.300 -0.243 0.000 1.036 80 V CB -0.562 31.068 31.823 -0.322 0.000 0.664 80 V HN 0.249 nan 8.190 nan 0.000 0.453 81 Y N 0.266 120.463 120.300 -0.173 0.000 2.274 81 Y HA -0.192 4.355 4.550 -0.005 0.000 0.290 81 Y C 2.528 178.491 175.900 0.103 0.000 1.145 81 Y CA 1.231 59.214 58.100 -0.195 0.000 1.203 81 Y CB -1.030 37.130 38.460 -0.501 0.000 0.984 81 Y HN 0.303 nan 8.280 nan 0.000 0.533 82 Q N 0.545 120.452 119.800 0.179 0.000 2.172 82 Q HA -0.148 4.189 4.340 -0.005 0.000 0.200 82 Q C 1.918 178.016 176.000 0.164 0.000 0.964 82 Q CA 1.537 57.457 55.803 0.196 0.000 0.855 82 Q CB -0.148 28.660 28.738 0.117 0.000 0.918 82 Q HN 0.554 nan 8.270 nan 0.000 0.444 83 Q N -1.028 118.836 119.800 0.107 0.000 2.079 83 Q HA -0.094 4.243 4.340 -0.005 0.000 0.200 83 Q C 2.080 178.150 176.000 0.117 0.000 0.974 83 Q CA 1.650 57.504 55.803 0.086 0.000 0.840 83 Q CB 0.046 28.809 28.738 0.042 0.000 0.898 83 Q HN 0.251 nan 8.270 nan 0.000 0.430 84 V N 0.285 120.295 119.914 0.159 0.000 2.261 84 V HA -0.288 3.829 4.120 -0.005 0.000 0.246 84 V C 2.326 178.573 176.094 0.255 0.000 1.047 84 V CA 1.927 64.342 62.300 0.192 0.000 1.015 84 V CB -0.815 31.137 31.823 0.216 0.000 0.642 84 V HN 0.380 nan 8.190 nan 0.000 0.446 85 S N -0.039 115.918 115.700 0.429 0.000 2.365 85 S HA -0.261 4.206 4.470 -0.005 0.000 0.225 85 S C 2.209 176.939 174.600 0.216 0.000 1.039 85 S CA 2.395 60.818 58.200 0.372 0.000 1.033 85 S CB -0.391 63.045 63.200 0.394 0.000 0.887 85 S HN 0.650 nan 8.310 nan 0.000 0.447 86 S N 1.332 117.131 115.700 0.166 0.000 2.368 86 S HA -0.020 4.447 4.470 -0.005 0.000 0.225 86 S C 1.991 176.640 174.600 0.081 0.000 1.030 86 S CA 0.954 59.219 58.200 0.108 0.000 0.999 86 S CB -0.371 62.880 63.200 0.086 0.000 0.844 86 S HN 0.513 nan 8.310 nan 0.000 0.459 87 R N 0.650 121.194 120.500 0.072 0.000 2.083 87 R HA -0.018 4.319 4.340 -0.005 0.000 0.237 87 R C 2.246 178.564 176.300 0.030 0.000 1.137 87 R CA 1.384 57.510 56.100 0.043 0.000 0.951 87 R CB -0.609 29.712 30.300 0.034 0.000 0.851 87 R HN 0.411 nan 8.270 nan 0.000 0.434 88 I N 0.532 121.110 120.570 0.014 0.000 2.226 88 I HA -0.287 3.880 4.170 -0.005 0.000 0.245 88 I C 2.356 178.500 176.117 0.046 0.000 1.100 88 I CA 1.055 62.333 61.300 -0.037 0.000 1.374 88 I CB -0.191 37.664 38.000 -0.242 0.000 1.057 88 I HN 0.151 nan 8.210 nan 0.000 0.413 89 M N 0.184 119.843 119.600 0.098 0.000 2.159 89 M HA -0.154 4.323 4.480 -0.005 0.000 0.263 89 M C 1.951 178.295 176.300 0.074 0.000 1.063 89 M CA 1.541 56.902 55.300 0.101 0.000 1.110 89 M CB -1.519 31.140 32.600 0.098 0.000 1.374 89 M HN 0.276 nan 8.290 nan 0.000 0.411 90 N N 0.777 119.513 118.700 0.059 0.000 2.120 90 N HA -0.086 4.651 4.740 -0.005 0.000 0.188 90 N C 1.946 177.485 175.510 0.049 0.000 1.024 90 N CA 0.907 53.984 53.050 0.045 0.000 0.852 90 N CB -0.482 38.025 38.487 0.032 0.000 1.003 90 N HN 0.342 nan 8.380 nan 0.000 0.424 91 L N 0.999 122.256 121.223 0.056 0.000 2.013 91 L HA -0.176 4.160 4.340 -0.005 0.000 0.212 91 L C 2.110 179.080 176.870 0.166 0.000 1.073 91 L CA 1.203 56.095 54.840 0.086 0.000 0.753 91 L CB -0.313 41.791 42.059 0.075 0.000 0.890 91 L HN 0.162 nan 8.230 nan 0.000 0.432 92 L N -1.040 120.275 121.223 0.153 0.000 2.083 92 L HA -0.254 4.083 4.340 -0.005 0.000 0.209 92 L C 2.681 179.663 176.870 0.187 0.000 1.083 92 L CA 1.081 56.039 54.840 0.197 0.000 0.752 92 L CB -0.544 41.577 42.059 0.103 0.000 0.899 92 L HN 0.246 nan 8.230 nan 0.000 0.433 93 R N 0.296 120.860 120.500 0.106 0.000 2.117 93 R HA -0.198 4.139 4.340 -0.005 0.000 0.243 93 R C 2.047 178.368 176.300 0.034 0.000 1.143 93 R CA 1.502 57.641 56.100 0.065 0.000 0.968 93 R CB -0.136 30.188 30.300 0.039 0.000 0.863 93 R HN 0.446 nan 8.270 nan 0.000 0.444 94 E N -1.203 118.991 120.200 -0.010 0.000 2.409 94 E HA -0.182 4.165 4.350 -0.005 0.000 0.198 94 E C 0.965 177.405 176.600 -0.266 0.000 1.024 94 E CA 0.820 57.130 56.400 -0.150 0.000 0.861 94 E CB 0.142 29.697 29.700 -0.242 0.000 0.788 94 E HN 0.499 nan 8.360 nan 0.000 0.521 95 Y N -0.405 119.894 120.300 -0.002 0.000 2.503 95 Y HA 0.147 4.695 4.550 -0.005 0.000 0.277 95 Y C 0.942 176.844 175.900 0.003 0.000 1.102 95 Y CA 0.132 58.230 58.100 -0.002 0.000 1.261 95 Y CB 1.063 39.520 38.460 -0.006 0.000 1.096 95 Y HN -0.202 nan 8.280 nan 0.000 0.546 96 S N -0.845 114.938 115.700 0.139 0.000 2.563 96 S HA 0.213 4.680 4.470 -0.005 0.000 0.279 96 S C -0.156 174.480 174.600 0.060 0.000 1.155 96 S CA -0.628 57.621 58.200 0.081 0.000 0.928 96 S CB 1.283 64.534 63.200 0.085 0.000 1.107 96 S HN 0.167 nan 8.310 nan 0.000 0.462 97 E N 2.643 122.865 120.200 0.037 0.000 2.427 97 E HA 0.135 4.482 4.350 -0.005 0.000 0.196 97 E C 0.381 177.002 176.600 0.035 0.000 1.028 97 E CA 0.614 57.032 56.400 0.030 0.000 0.864 97 E CB 0.184 29.893 29.700 0.015 0.000 0.813 97 E HN 0.495 nan 8.360 nan 0.000 0.514 98 K N 1.105 121.530 120.400 0.040 0.000 2.180 98 K HA 0.259 4.576 4.320 -0.005 0.000 0.250 98 K C -1.105 175.531 176.600 0.060 0.000 1.135 98 K CA -0.172 56.140 56.287 0.042 0.000 1.037 98 K CB -0.094 32.427 32.500 0.035 0.000 1.624 98 K HN 0.099 nan 8.250 nan 0.000 0.382 99 I N 1.879 122.486 120.570 0.063 0.000 2.498 99 I HA 0.238 4.405 4.170 -0.005 0.000 0.290 99 I C -1.279 174.889 176.117 0.086 0.000 1.032 99 I CA -0.562 60.788 61.300 0.083 0.000 1.073 99 I CB 1.634 39.679 38.000 0.075 0.000 1.251 99 I HN 0.459 nan 8.210 nan 0.000 0.426 100 E N 8.237 128.514 120.200 0.128 0.000 2.101 100 E HA 0.380 4.727 4.350 -0.005 0.000 0.260 100 E C -1.088 175.612 176.600 0.167 0.000 0.897 100 E CA -0.650 55.828 56.400 0.130 0.000 0.744 100 E CB 0.918 30.686 29.700 0.113 0.000 1.140 100 E HN 0.594 nan 8.360 nan 0.000 0.419 101 I N 4.314 124.944 120.570 0.100 0.000 2.517 101 I HA 0.060 4.227 4.170 -0.005 0.000 0.285 101 I C 0.953 177.125 176.117 0.091 0.000 1.106 101 I CA 0.161 61.504 61.300 0.071 0.000 1.402 101 I CB 1.253 39.280 38.000 0.045 0.000 1.399 101 I HN 0.680 nan 8.210 nan 0.000 0.535 102 A N 4.700 127.583 122.820 0.105 0.000 2.085 102 A HA 0.256 4.573 4.320 -0.005 0.000 0.208 102 A C 0.852 178.479 177.584 0.070 0.000 1.191 102 A CA 0.815 52.941 52.037 0.148 0.000 0.799 102 A CB 0.186 19.391 19.000 0.341 0.000 0.877 102 A HN 0.714 nan 8.150 nan 0.000 0.473 103 S N -2.376 113.322 115.700 -0.004 0.000 2.724 103 S HA 0.395 4.862 4.470 -0.005 0.000 0.278 103 S C 0.578 175.140 174.600 -0.063 0.000 1.190 103 S CA 0.163 58.352 58.200 -0.017 0.000 0.860 103 S CB -0.184 63.002 63.200 -0.024 0.000 1.206 103 S HN 0.344 nan 8.310 nan 0.000 0.507 104 I N 1.176 121.739 120.570 -0.011 0.000 2.567 104 I HA -0.057 4.110 4.170 -0.005 0.000 0.257 104 I C 0.939 176.941 176.117 -0.192 0.000 1.184 104 I CA 2.170 63.496 61.300 0.044 0.000 1.451 104 I CB -0.105 38.052 38.000 0.262 0.000 1.089 104 I HN 0.807 nan 8.210 nan 0.000 0.441 105 D N 0.081 120.194 120.400 -0.479 0.000 2.582 105 D HA 0.049 4.686 4.640 -0.005 0.000 0.246 105 D C -0.063 175.289 176.300 -1.581 0.000 1.334 105 D CA -0.224 53.042 54.000 -1.223 0.000 0.805 105 D CB 0.173 40.514 40.800 -0.765 0.000 1.087 105 D HN 0.601 nan 8.370 nan 0.000 0.499 106 E N -0.540 119.088 120.200 -0.955 0.000 2.412 106 E HA 0.703 5.050 4.350 -0.005 0.000 0.279 106 E C -1.784 174.520 176.600 -0.494 0.000 0.984 106 E CA -1.327 54.580 56.400 -0.823 0.000 0.788 106 E CB 2.154 31.534 29.700 -0.533 0.000 1.277 106 E HN 0.078 nan 8.360 nan 0.000 0.455 107 A N 1.260 123.753 122.820 -0.546 0.000 2.594 107 A HA 0.558 4.875 4.320 -0.005 0.000 0.296 107 A C -2.177 175.259 177.584 -0.246 0.000 1.061 107 A CA -0.767 51.140 52.037 -0.216 0.000 0.689 107 A CB 0.986 19.914 19.000 -0.121 0.000 1.280 107 A HN 0.537 nan 8.150 nan 0.000 0.406 108 Y N 0.789 121.132 120.300 0.071 0.000 2.341 108 Y HA 0.630 5.177 4.550 -0.006 0.000 0.337 108 Y C -0.330 175.616 175.900 0.075 0.000 1.014 108 Y CA -0.673 57.511 58.100 0.140 0.000 1.111 108 Y CB 1.795 40.356 38.460 0.168 0.000 1.194 108 Y HN 0.493 nan 8.280 nan 0.000 0.462 109 L N 3.529 124.873 121.223 0.203 0.000 2.333 109 L HA 0.294 4.631 4.340 -0.005 0.000 0.280 109 L C -0.479 176.470 176.870 0.131 0.000 1.004 109 L CA -0.668 54.254 54.840 0.136 0.000 0.820 109 L CB 1.283 43.395 42.059 0.088 0.000 1.247 109 L HN 0.548 nan 8.230 nan 0.000 0.416 110 D N 3.699 124.160 120.400 0.101 0.000 2.336 110 D HA 0.172 4.809 4.640 -0.005 0.000 0.249 110 D C 0.670 177.002 176.300 0.054 0.000 1.213 110 D CA -0.048 53.995 54.000 0.071 0.000 0.870 110 D CB 0.754 41.584 40.800 0.050 0.000 1.076 110 D HN 0.527 nan 8.370 nan 0.000 0.483 111 I N 0.572 121.166 120.570 0.040 0.000 3.927 111 I HA 0.156 4.323 4.170 -0.005 0.000 0.332 111 I C 1.175 177.289 176.117 -0.005 0.000 1.485 111 I CA -0.560 60.755 61.300 0.025 0.000 1.131 111 I CB 0.290 38.304 38.000 0.025 0.000 1.092 111 I HN 0.003 nan 8.210 nan 0.000 0.410 112 S N 1.771 117.466 115.700 -0.009 0.000 2.392 112 S HA -0.184 4.283 4.470 -0.005 0.000 0.232 112 S C 1.244 175.834 174.600 -0.016 0.000 1.041 112 S CA 2.024 60.210 58.200 -0.024 0.000 1.026 112 S CB -0.293 62.901 63.200 -0.010 0.000 0.845 112 S HN 0.597 nan 8.310 nan 0.000 0.465 113 D N -0.079 120.320 120.400 -0.002 0.000 2.360 113 D HA 0.119 4.756 4.640 -0.005 0.000 0.210 113 D C 1.458 177.761 176.300 0.006 0.000 1.047 113 D CA 0.346 54.347 54.000 0.002 0.000 0.854 113 D CB 0.137 40.941 40.800 0.006 0.000 0.936 113 D HN 0.210 nan 8.370 nan 0.000 0.514 114 K N 0.508 120.914 120.400 0.010 0.000 2.367 114 K HA 0.120 4.437 4.320 -0.005 0.000 0.194 114 K C 0.510 177.119 176.600 0.016 0.000 1.027 114 K CA 0.150 56.450 56.287 0.022 0.000 1.075 114 K CB 1.627 34.154 32.500 0.046 0.000 0.845 114 K HN 0.094 nan 8.250 nan 0.000 0.529 115 V N -2.543 117.368 119.914 -0.004 0.000 2.971 115 V HA 0.429 4.546 4.120 -0.005 0.000 0.309 115 V C 0.269 176.348 176.094 -0.025 0.000 1.130 115 V CA -1.025 61.268 62.300 -0.012 0.000 0.964 115 V CB 2.228 34.035 31.823 -0.026 0.000 1.029 115 V HN -0.117 nan 8.190 nan 0.000 0.427 116 R N 1.288 121.781 120.500 -0.012 0.000 2.246 116 R HA 0.333 4.670 4.340 -0.005 0.000 0.199 116 R C -0.270 176.022 176.300 -0.013 0.000 0.984 116 R CA 1.183 57.278 56.100 -0.008 0.000 1.015 116 R CB 0.134 30.438 30.300 0.007 0.000 0.930 116 R HN 1.048 nan 8.270 nan 0.000 0.475 117 D N -4.451 115.935 120.400 -0.023 0.000 2.713 117 D HA -0.022 4.615 4.640 -0.005 0.000 0.306 117 D C -0.137 176.139 176.300 -0.040 0.000 1.299 117 D CA -0.778 53.213 54.000 -0.015 0.000 0.823 117 D CB -0.211 40.628 40.800 0.064 0.000 1.353 117 D HN -0.241 nan 8.370 nan 0.000 0.447 118 Y N 0.062 120.388 120.300 0.044 0.000 2.333 118 Y HA -0.037 4.510 4.550 -0.005 0.000 0.290 118 Y C 2.278 178.224 175.900 0.076 0.000 1.144 118 Y CA 1.350 59.483 58.100 0.056 0.000 1.228 118 Y CB -0.061 38.420 38.460 0.036 0.000 0.985 118 Y HN 0.202 nan 8.280 nan 0.000 0.542 119 R N -0.240 120.376 120.500 0.192 0.000 2.093 119 R HA -0.095 4.242 4.340 -0.005 0.000 0.224 119 R C 1.874 178.287 176.300 0.188 0.000 1.101 119 R CA 1.276 57.474 56.100 0.162 0.000 0.979 119 R CB -0.346 30.012 30.300 0.097 0.000 0.877 119 R HN 0.425 nan 8.270 nan 0.000 0.441 120 E N 1.107 121.378 120.200 0.119 0.000 2.150 120 E HA -0.118 4.229 4.350 -0.005 0.000 0.193 120 E C 2.071 178.718 176.600 0.078 0.000 0.985 120 E CA 0.908 57.360 56.400 0.087 0.000 0.814 120 E CB -0.030 29.698 29.700 0.047 0.000 0.752 120 E HN 0.343 nan 8.360 nan 0.000 0.466 121 A N 1.000 123.863 122.820 0.073 0.000 1.865 121 A HA -0.253 4.064 4.320 -0.005 0.000 0.217 121 A C 2.038 179.687 177.584 0.110 0.000 1.191 121 A CA 1.649 53.721 52.037 0.059 0.000 0.623 121 A CB -0.951 18.062 19.000 0.022 0.000 0.826 121 A HN 0.447 nan 8.150 nan 0.000 0.444 122 Y N 1.619 121.950 120.300 0.051 0.000 2.081 122 Y HA -0.314 4.233 4.550 -0.005 0.000 0.280 122 Y C 2.215 178.126 175.900 0.018 0.000 1.163 122 Y CA 2.378 60.504 58.100 0.043 0.000 1.135 122 Y CB -0.472 38.020 38.460 0.054 0.000 0.970 122 Y HN 0.344 nan 8.280 nan 0.000 0.498 123 N N 0.383 119.074 118.700 -0.016 0.000 2.104 123 N HA -0.191 4.546 4.740 -0.005 0.000 0.190 123 N C 1.835 177.266 175.510 -0.133 0.000 1.024 123 N CA 1.547 54.523 53.050 -0.125 0.000 0.853 123 N CB -0.746 37.753 38.487 0.021 0.000 1.008 123 N HN 0.440 nan 8.380 nan 0.000 0.424 124 L N 0.915 122.097 121.223 -0.068 0.000 2.093 124 L HA 0.052 4.389 4.340 -0.005 0.000 0.208 124 L C 2.087 178.857 176.870 -0.167 0.000 1.085 124 L CA 1.587 56.380 54.840 -0.078 0.000 0.755 124 L CB -1.138 40.906 42.059 -0.024 0.000 0.904 124 L HN 0.146 nan 8.230 nan 0.000 0.435 125 G N -0.347 108.361 108.800 -0.154 0.000 2.440 125 G HA2 -0.263 3.694 3.960 -0.005 0.000 0.218 125 G HA3 -0.263 3.694 3.960 -0.005 0.000 0.218 125 G C 1.619 176.383 174.900 -0.227 0.000 1.154 125 G CA 1.109 46.105 45.100 -0.173 0.000 0.767 125 G HN 0.415 nan 8.290 nan 0.000 0.552 126 L N -0.135 120.907 121.223 -0.301 0.000 2.083 126 L HA -0.058 4.279 4.340 -0.005 0.000 0.209 126 L C 2.823 179.583 176.870 -0.183 0.000 1.083 126 L CA 1.268 55.945 54.840 -0.271 0.000 0.752 126 L CB -0.372 41.476 42.059 -0.350 0.000 0.899 126 L HN 0.352 nan 8.230 nan 0.000 0.433 127 E N 0.486 120.585 120.200 -0.169 0.000 2.046 127 E HA -0.188 4.159 4.350 -0.005 0.000 0.190 127 E C 2.351 178.843 176.600 -0.180 0.000 0.982 127 E CA 0.942 57.274 56.400 -0.113 0.000 0.800 127 E CB 0.055 29.736 29.700 -0.032 0.000 0.756 127 E HN 0.435 nan 8.360 nan 0.000 0.449 128 I N 1.159 121.509 120.570 -0.367 0.000 2.151 128 I HA -0.339 3.828 4.170 -0.005 0.000 0.243 128 I C 2.454 178.422 176.117 -0.248 0.000 1.080 128 I CA 1.381 62.383 61.300 -0.497 0.000 1.339 128 I CB -0.234 37.422 38.000 -0.573 0.000 1.039 128 I HN 0.056 nan 8.210 nan 0.000 0.409 129 K N 0.604 120.888 120.400 -0.193 0.000 2.057 129 K HA -0.169 4.148 4.320 -0.005 0.000 0.207 129 K C 1.821 178.360 176.600 -0.102 0.000 1.049 129 K CA 1.809 58.016 56.287 -0.133 0.000 0.931 129 K CB -0.339 32.093 32.500 -0.113 0.000 0.714 129 K HN 0.437 nan 8.250 nan 0.000 0.440 130 N N 0.609 119.253 118.700 -0.093 0.000 2.084 130 N HA -0.132 4.605 4.740 -0.005 0.000 0.190 130 N C 1.773 177.259 175.510 -0.041 0.000 1.030 130 N CA 0.858 53.873 53.050 -0.058 0.000 0.849 130 N CB 0.084 38.543 38.487 -0.047 0.000 1.012 130 N HN 0.085 nan 8.380 nan 0.000 0.423 131 K N 0.953 121.334 120.400 -0.031 0.000 2.057 131 K HA -0.045 4.272 4.320 -0.005 0.000 0.206 131 K C 1.971 178.561 176.600 -0.017 0.000 1.050 131 K CA 0.812 57.104 56.287 0.009 0.000 0.935 131 K CB -0.126 32.430 32.500 0.093 0.000 0.715 131 K HN 0.217 nan 8.250 nan 0.000 0.439 132 I N 1.001 121.538 120.570 -0.056 0.000 2.264 132 I HA -0.301 3.866 4.170 -0.005 0.000 0.248 132 I C 2.331 178.398 176.117 -0.083 0.000 1.111 132 I CA 0.734 61.979 61.300 -0.091 0.000 1.382 132 I CB -0.170 37.737 38.000 -0.156 0.000 1.060 132 I HN 0.130 nan 8.210 nan 0.000 0.418 133 L N 0.758 121.939 121.223 -0.069 0.000 2.093 133 L HA -0.169 4.168 4.340 -0.005 0.000 0.208 133 L C 2.337 179.187 176.870 -0.034 0.000 1.085 133 L CA 1.835 56.644 54.840 -0.052 0.000 0.755 133 L CB -0.498 41.536 42.059 -0.043 0.000 0.904 133 L HN 0.174 nan 8.230 nan 0.000 0.435 134 E N -0.893 119.292 120.200 -0.026 0.000 2.107 134 E HA -0.163 4.184 4.350 -0.005 0.000 0.191 134 E C 1.911 178.503 176.600 -0.013 0.000 0.982 134 E CA 0.906 57.297 56.400 -0.015 0.000 0.809 134 E CB 0.045 29.741 29.700 -0.007 0.000 0.756 134 E HN 0.435 nan 8.360 nan 0.000 0.459 135 K N 0.096 120.486 120.400 -0.017 0.000 2.202 135 K HA 0.033 4.350 4.320 -0.005 0.000 0.201 135 K C 1.345 177.933 176.600 -0.020 0.000 1.051 135 K CA 0.672 56.951 56.287 -0.013 0.000 0.977 135 K CB 0.495 32.991 32.500 -0.007 0.000 0.792 135 K HN -0.008 nan 8.250 nan 0.000 0.469 136 E N 0.233 120.411 120.200 -0.036 0.000 2.601 136 E HA 0.073 4.420 4.350 -0.005 0.000 0.219 136 E C -0.277 176.300 176.600 -0.039 0.000 0.964 136 E CA -0.003 56.375 56.400 -0.038 0.000 1.050 136 E CB 0.889 30.553 29.700 -0.060 0.000 1.068 136 E HN 0.034 nan 8.360 nan 0.000 0.496 137 K N 0.101 120.478 120.400 -0.039 0.000 3.274 137 K HA -0.194 4.123 4.320 -0.005 0.000 0.300 137 K C 0.097 176.671 176.600 -0.043 0.000 1.230 137 K CA 0.602 56.871 56.287 -0.031 0.000 0.884 137 K CB -2.193 30.298 32.500 -0.016 0.000 1.242 137 K HN 0.266 nan 8.250 nan 0.000 0.467 138 I N 1.848 122.375 120.570 -0.072 0.000 2.378 138 I HA 0.101 4.268 4.170 -0.005 0.000 0.291 138 I C 1.009 177.062 176.117 -0.106 0.000 0.992 138 I CA -0.551 60.693 61.300 -0.093 0.000 1.154 138 I CB 1.785 39.725 38.000 -0.099 0.000 1.315 138 I HN 0.131 nan 8.210 nan 0.000 0.448 139 T N 4.229 118.739 114.554 -0.073 0.000 2.904 139 T HA 0.666 5.013 4.350 -0.005 0.000 0.290 139 T C -0.283 174.395 174.700 -0.036 0.000 1.018 139 T CA -0.552 61.521 62.100 -0.044 0.000 1.075 139 T CB 1.619 70.492 68.868 0.008 0.000 0.986 139 T HN 0.481 nan 8.240 nan 0.000 0.523 140 V N -1.233 118.670 119.914 -0.018 0.000 3.120 140 V HA 0.748 4.865 4.120 -0.005 0.000 0.303 140 V C -0.522 175.582 176.094 0.017 0.000 1.238 140 V CA -0.919 61.392 62.300 0.017 0.000 1.008 140 V CB 1.739 33.555 31.823 -0.012 0.000 1.064 140 V HN 1.046 nan 8.190 nan 0.000 0.434 141 T N 2.886 117.461 114.554 0.035 0.000 2.837 141 T HA 0.694 5.041 4.350 -0.005 0.000 0.285 141 T C -0.382 174.323 174.700 0.009 0.000 0.984 141 T CA -0.325 61.797 62.100 0.036 0.000 1.049 141 T CB 1.476 70.388 68.868 0.075 0.000 0.947 141 T HN 0.786 nan 8.240 nan 0.000 0.472 142 V N 2.344 122.273 119.914 0.025 0.000 2.459 142 V HA 0.776 4.893 4.120 -0.005 0.000 0.295 142 V C 0.487 176.649 176.094 0.114 0.000 1.029 142 V CA -0.661 61.656 62.300 0.028 0.000 0.874 142 V CB 1.900 33.718 31.823 -0.008 0.000 0.985 142 V HN 1.044 nan 8.190 nan 0.000 0.438 143 G N 5.042 113.955 108.800 0.189 0.000 2.644 143 G HA2 0.720 4.677 3.960 -0.005 0.000 0.300 143 G HA3 0.720 4.677 3.960 -0.005 0.000 0.300 143 G C -1.027 174.007 174.900 0.224 0.000 1.395 143 G CA -0.407 44.824 45.100 0.219 0.000 0.964 143 G HN 0.592 nan 8.290 nan 0.000 0.511 144 I N 1.957 122.651 120.570 0.207 0.000 2.378 144 I HA 0.583 4.750 4.170 -0.005 0.000 0.291 144 I C 0.288 176.577 176.117 0.286 0.000 0.992 144 I CA -0.386 61.057 61.300 0.240 0.000 1.154 144 I CB 1.953 40.099 38.000 0.243 0.000 1.315 144 I HN 0.498 nan 8.210 nan 0.000 0.448 145 S N 3.607 119.502 115.700 0.325 0.000 2.880 145 S HA 0.327 4.794 4.470 -0.005 0.000 0.308 145 S C 0.578 175.427 174.600 0.415 0.000 1.195 145 S CA -0.695 57.723 58.200 0.363 0.000 0.866 145 S CB 1.376 64.756 63.200 0.299 0.000 1.254 145 S HN 0.744 nan 8.310 nan 0.000 0.571 146 K N 0.368 120.999 120.400 0.384 0.000 2.296 146 K HA 0.095 4.412 4.320 -0.005 0.000 0.200 146 K C 0.224 176.971 176.600 0.245 0.000 1.048 146 K CA 0.957 57.445 56.287 0.334 0.000 0.966 146 K CB -0.447 32.224 32.500 0.286 0.000 0.754 146 K HN 0.472 nan 8.250 nan 0.000 0.466 147 N N -0.665 118.197 118.700 0.270 0.000 2.591 147 N HA 0.144 4.880 4.740 -0.005 0.000 0.263 147 N C -0.393 175.193 175.510 0.127 0.000 1.308 147 N CA -1.022 52.119 53.050 0.151 0.000 0.837 147 N CB 1.386 39.929 38.487 0.092 0.000 1.548 147 N HN -0.205 nan 8.380 nan 0.000 0.493 148 K N -0.249 120.172 120.400 0.036 0.000 2.032 148 K HA -0.181 4.136 4.320 -0.005 0.000 0.218 148 K C 1.334 177.967 176.600 0.054 0.000 1.054 148 K CA 2.368 58.675 56.287 0.035 0.000 0.941 148 K CB -0.602 31.701 32.500 -0.328 0.000 0.720 148 K HN 0.378 nan 8.250 nan 0.000 0.449 149 V N 0.678 120.542 119.914 -0.083 0.000 2.343 149 V HA -0.217 3.900 4.120 -0.005 0.000 0.247 149 V C 2.057 178.072 176.094 -0.132 0.000 1.051 149 V CA 1.710 63.929 62.300 -0.135 0.000 1.036 149 V CB -0.515 31.205 31.823 -0.172 0.000 0.654 149 V HN 0.166 nan 8.190 nan 0.000 0.451 150 F N 0.597 120.593 119.950 0.077 0.000 2.293 150 F HA 0.095 4.618 4.527 -0.005 0.000 0.297 150 F C 2.367 178.197 175.800 0.050 0.000 1.089 150 F CA 0.605 58.637 58.000 0.052 0.000 1.377 150 F CB -1.264 37.771 39.000 0.058 0.000 1.051 150 F HN 0.086 nan 8.300 nan 0.000 0.511 151 A N 0.134 123.098 122.820 0.240 0.000 1.902 151 A HA -0.249 4.068 4.320 -0.005 0.000 0.217 151 A C 2.281 179.878 177.584 0.022 0.000 1.181 151 A CA 1.997 54.150 52.037 0.194 0.000 0.623 151 A CB -0.715 18.446 19.000 0.270 0.000 0.818 151 A HN 0.347 nan 8.150 nan 0.000 0.443 152 K N -0.221 120.051 120.400 -0.214 0.000 2.025 152 K HA -0.031 4.286 4.320 -0.005 0.000 0.207 152 K C 1.772 178.271 176.600 -0.169 0.000 1.049 152 K CA 1.490 57.434 56.287 -0.573 0.000 0.933 152 K CB -0.339 31.812 32.500 -0.582 0.000 0.714 152 K HN 0.470 nan 8.250 nan 0.000 0.438 153 I N 1.102 121.663 120.570 -0.016 0.000 2.179 153 I HA -0.282 3.885 4.170 -0.005 0.000 0.242 153 I C 2.478 178.639 176.117 0.074 0.000 1.088 153 I CA 1.190 62.525 61.300 0.057 0.000 1.357 153 I CB -0.509 37.575 38.000 0.141 0.000 1.051 153 I HN 0.304 nan 8.210 nan 0.000 0.409 154 A N 0.939 123.819 122.820 0.100 0.000 1.903 154 A HA -0.302 4.015 4.320 -0.005 0.000 0.219 154 A C 2.531 180.180 177.584 0.109 0.000 1.191 154 A CA 2.426 54.523 52.037 0.102 0.000 0.638 154 A CB -0.974 18.102 19.000 0.126 0.000 0.823 154 A HN 0.482 nan 8.150 nan 0.000 0.451 155 A N -0.393 122.510 122.820 0.138 0.000 1.898 155 A HA -0.151 4.166 4.320 -0.005 0.000 0.216 155 A C 1.764 179.430 177.584 0.137 0.000 1.181 155 A CA 1.808 53.956 52.037 0.185 0.000 0.620 155 A CB -0.566 18.663 19.000 0.382 0.000 0.819 155 A HN 0.482 nan 8.150 nan 0.000 0.442 156 D N -0.239 120.222 120.400 0.102 0.000 2.144 156 D HA -0.143 4.494 4.640 -0.005 0.000 0.199 156 D C 1.883 178.228 176.300 0.074 0.000 0.984 156 D CA 1.363 55.414 54.000 0.085 0.000 0.834 156 D CB -0.377 40.458 40.800 0.058 0.000 0.955 156 D HN 0.488 nan 8.370 nan 0.000 0.465 157 M N 0.013 119.652 119.600 0.065 0.000 2.374 157 M HA -0.041 4.436 4.480 -0.005 0.000 0.264 157 M C 1.806 178.136 176.300 0.050 0.000 1.067 157 M CA 0.941 56.272 55.300 0.051 0.000 1.103 157 M CB 0.183 32.809 32.600 0.042 0.000 1.402 157 M HN -0.034 nan 8.290 nan 0.000 0.444 158 A N 0.481 123.339 122.820 0.063 0.000 2.252 158 A HA 0.080 4.397 4.320 -0.005 0.000 0.213 158 A C 0.615 178.227 177.584 0.046 0.000 1.188 158 A CA -0.262 51.807 52.037 0.054 0.000 0.863 158 A CB -0.124 18.917 19.000 0.068 0.000 0.893 158 A HN 0.441 nan 8.150 nan 0.000 0.495 159 K N 1.464 121.903 120.400 0.065 0.000 2.295 159 K HA 0.464 4.781 4.320 -0.005 0.000 0.270 159 K C -2.632 173.968 176.600 -0.001 0.000 1.011 159 K CA -1.346 54.979 56.287 0.065 0.000 0.953 159 K CB 0.258 32.840 32.500 0.137 0.000 0.956 159 K HN 0.073 nan 8.250 nan 0.000 0.477 160 P HA 0.080 nan 4.420 nan 0.000 0.283 160 P C -0.653 176.609 177.300 -0.063 0.000 1.278 160 P CA -0.633 62.395 63.100 -0.122 0.000 0.834 160 P CB 0.452 31.864 31.700 -0.481 0.000 1.150 161 N N -1.218 117.479 118.700 -0.005 0.000 2.701 161 N HA -0.153 4.584 4.740 -0.005 0.000 0.252 161 N C -0.005 175.505 175.510 0.001 0.000 1.002 161 N CA 1.271 54.322 53.050 0.002 0.000 0.758 161 N CB -1.304 37.181 38.487 -0.004 0.000 0.937 161 N HN 0.754 nan 8.380 nan 0.000 0.538 162 G N -0.495 108.314 108.800 0.016 0.000 3.013 162 G HA2 0.794 4.751 3.960 -0.005 0.000 0.278 162 G HA3 0.794 4.751 3.960 -0.005 0.000 0.278 162 G C -0.858 174.069 174.900 0.045 0.000 1.353 162 G CA -0.551 44.566 45.100 0.029 0.000 1.043 162 G HN 0.399 nan 8.290 nan 0.000 0.523 163 I N -0.600 120.013 120.570 0.073 0.000 2.680 163 I HA 0.625 4.792 4.170 -0.005 0.000 0.291 163 I C -1.548 174.650 176.117 0.136 0.000 1.244 163 I CA -0.826 60.536 61.300 0.103 0.000 1.042 163 I CB 2.099 40.157 38.000 0.096 0.000 1.277 163 I HN 0.519 nan 8.210 nan 0.000 0.423 164 K N 6.257 126.737 120.400 0.133 0.000 2.501 164 K HA 0.672 4.989 4.320 -0.005 0.000 0.252 164 K C -2.033 174.643 176.600 0.127 0.000 0.934 164 K CA -0.623 55.731 56.287 0.112 0.000 0.797 164 K CB 2.325 34.871 32.500 0.078 0.000 1.270 164 K HN 0.375 nan 8.250 nan 0.000 0.431 165 V N 6.009 125.983 119.914 0.100 0.000 2.284 165 V HA 0.353 4.470 4.120 -0.005 0.000 0.274 165 V C -0.282 175.811 176.094 -0.003 0.000 1.023 165 V CA -0.676 61.688 62.300 0.107 0.000 0.808 165 V CB 0.737 32.647 31.823 0.144 0.000 1.035 165 V HN 0.684 nan 8.190 nan 0.000 0.445 166 I N 5.207 125.769 120.570 -0.013 0.000 2.308 166 I HA 0.226 4.393 4.170 -0.005 0.000 0.293 166 I C 0.556 176.507 176.117 -0.277 0.000 1.078 166 I CA -0.181 61.046 61.300 -0.122 0.000 1.292 166 I CB 0.636 38.578 38.000 -0.096 0.000 1.423 166 I HN 0.703 nan 8.210 nan 0.000 0.493 167 D N 3.347 123.447 120.400 -0.499 0.000 2.423 167 D HA 0.064 4.701 4.640 -0.005 0.000 0.255 167 D C 0.881 176.843 176.300 -0.563 0.000 1.174 167 D CA -0.587 52.771 54.000 -1.070 0.000 1.008 167 D CB 0.601 40.668 40.800 -1.222 0.000 1.101 167 D HN 0.564 nan 8.370 nan 0.000 0.516 168 D N -0.723 119.408 120.400 -0.449 0.000 2.221 168 D HA -0.251 4.386 4.640 -0.005 0.000 0.204 168 D C 1.066 177.281 176.300 -0.142 0.000 0.982 168 D CA 1.379 55.294 54.000 -0.143 0.000 0.857 168 D CB -0.336 40.479 40.800 0.026 0.000 0.934 168 D HN 0.657 nan 8.370 nan 0.000 0.475 169 E N -0.034 120.067 120.200 -0.164 0.000 2.250 169 E HA -0.014 4.333 4.350 -0.005 0.000 0.192 169 E C 1.604 178.117 176.600 -0.145 0.000 0.986 169 E CA 0.397 56.722 56.400 -0.125 0.000 0.849 169 E CB -0.004 29.638 29.700 -0.097 0.000 0.797 169 E HN 0.506 nan 8.360 nan 0.000 0.482 170 E N 0.717 120.803 120.200 -0.190 0.000 2.371 170 E HA -0.040 4.307 4.350 -0.005 0.000 0.194 170 E C 2.039 178.510 176.600 -0.215 0.000 1.012 170 E CA 0.149 56.441 56.400 -0.179 0.000 0.860 170 E CB 0.301 29.892 29.700 -0.182 0.000 0.811 170 E HN -0.012 nan 8.360 nan 0.000 0.502 171 V N 2.035 121.782 119.914 -0.278 0.000 2.287 171 V HA -0.286 3.831 4.120 -0.005 0.000 0.248 171 V C 2.128 178.020 176.094 -0.337 0.000 1.053 171 V CA 1.587 63.630 62.300 -0.428 0.000 1.027 171 V CB -0.393 31.118 31.823 -0.520 0.000 0.646 171 V HN 0.190 nan 8.190 nan 0.000 0.447 172 K N 0.159 120.433 120.400 -0.210 0.000 2.020 172 K HA -0.213 4.104 4.320 -0.005 0.000 0.212 172 K C 2.178 178.707 176.600 -0.118 0.000 1.050 172 K CA 1.521 57.727 56.287 -0.135 0.000 0.929 172 K CB -0.700 31.747 32.500 -0.090 0.000 0.714 172 K HN 0.333 nan 8.250 nan 0.000 0.443 173 R N 0.992 121.422 120.500 -0.117 0.000 2.103 173 R HA -0.095 4.242 4.340 -0.005 0.000 0.242 173 R C 2.417 178.660 176.300 -0.096 0.000 1.142 173 R CA 1.128 57.172 56.100 -0.093 0.000 0.960 173 R CB -0.452 29.794 30.300 -0.089 0.000 0.858 173 R HN 0.221 nan 8.270 nan 0.000 0.439 174 L N 0.768 121.910 121.223 -0.136 0.000 1.989 174 L HA -0.219 4.118 4.340 -0.005 0.000 0.211 174 L C 2.317 179.139 176.870 -0.080 0.000 1.071 174 L CA 1.586 56.354 54.840 -0.121 0.000 0.749 174 L CB -0.353 41.590 42.059 -0.195 0.000 0.890 174 L HN 0.270 nan 8.230 nan 0.000 0.431 175 I N -0.152 120.358 120.570 -0.099 0.000 2.185 175 I HA -0.403 3.764 4.170 -0.005 0.000 0.246 175 I C 2.750 178.854 176.117 -0.022 0.000 1.088 175 I CA 1.541 62.823 61.300 -0.030 0.000 1.347 175 I CB -0.287 37.697 38.000 -0.026 0.000 1.041 175 I HN 0.312 nan 8.210 nan 0.000 0.415 176 R N 0.248 120.726 120.500 -0.036 0.000 2.092 176 R HA -0.101 4.236 4.340 -0.005 0.000 0.231 176 R C 1.362 177.649 176.300 -0.022 0.000 1.119 176 R CA 1.010 57.094 56.100 -0.027 0.000 0.970 176 R CB -0.149 30.131 30.300 -0.032 0.000 0.864 176 R HN 0.361 nan 8.270 nan 0.000 0.440 177 E N 0.482 120.667 120.200 -0.024 0.000 2.501 177 E HA 0.062 4.409 4.350 -0.005 0.000 0.201 177 E C -0.298 176.296 176.600 -0.010 0.000 1.016 177 E CA -0.265 56.124 56.400 -0.018 0.000 0.920 177 E CB 0.397 30.084 29.700 -0.022 0.000 1.023 177 E HN 0.022 nan 8.360 nan 0.000 0.474 178 L N 2.727 123.948 121.223 -0.004 0.000 2.367 178 L HA 0.141 4.478 4.340 -0.005 0.000 0.275 178 L C -0.117 176.757 176.870 0.007 0.000 1.129 178 L CA -0.145 54.701 54.840 0.010 0.000 0.839 178 L CB 0.531 42.609 42.059 0.031 0.000 1.133 178 L HN -0.171 nan 8.230 nan 0.000 0.453 179 D N 4.616 125.020 120.400 0.008 0.000 2.390 179 D HA -0.036 4.601 4.640 -0.005 0.000 0.249 179 D C 1.332 177.635 176.300 0.005 0.000 1.144 179 D CA 0.036 54.039 54.000 0.004 0.000 0.880 179 D CB 1.354 42.158 40.800 0.005 0.000 1.182 179 D HN 0.597 nan 8.370 nan 0.000 0.451 180 I N 3.170 123.740 120.570 -0.001 0.000 2.248 180 I HA -0.287 3.880 4.170 -0.005 0.000 0.248 180 I C 2.066 178.184 176.117 0.003 0.000 1.107 180 I CA 1.493 62.790 61.300 -0.005 0.000 1.373 180 I CB -0.121 37.872 38.000 -0.011 0.000 1.055 180 I HN 0.486 nan 8.210 nan 0.000 0.418 181 A N -0.748 122.074 122.820 0.005 0.000 2.121 181 A HA -0.142 4.175 4.320 -0.005 0.000 0.218 181 A C 1.757 179.350 177.584 0.015 0.000 1.154 181 A CA 1.593 53.635 52.037 0.009 0.000 0.679 181 A CB -0.626 18.377 19.000 0.005 0.000 0.795 181 A HN 0.469 nan 8.150 nan 0.000 0.458 182 D N -0.416 119.995 120.400 0.018 0.000 2.340 182 D HA 0.112 4.749 4.640 -0.005 0.000 0.220 182 D C 0.110 176.429 176.300 0.032 0.000 1.039 182 D CA 0.222 54.237 54.000 0.025 0.000 0.866 182 D CB 0.142 40.958 40.800 0.026 0.000 0.913 182 D HN 0.153 nan 8.370 nan 0.000 0.523 183 V N 3.854 123.787 119.914 0.031 0.000 2.508 183 V HA 0.108 4.225 4.120 -0.005 0.000 0.281 183 V C -1.937 174.196 176.094 0.065 0.000 1.041 183 V CA -1.336 60.989 62.300 0.040 0.000 1.016 183 V CB 0.942 32.774 31.823 0.015 0.000 0.984 183 V HN -0.016 nan 8.190 nan 0.000 0.478 184 P HA 0.186 nan 4.420 nan 0.000 0.267 184 P C 0.905 178.261 177.300 0.094 0.000 1.205 184 P CA 1.088 64.225 63.100 0.062 0.000 0.765 184 P CB 0.852 32.575 31.700 0.038 0.000 0.828 185 G N 2.771 111.586 108.800 0.024 0.000 2.213 185 G HA2 -0.191 3.765 3.960 -0.005 0.000 0.236 185 G HA3 -0.191 3.765 3.960 -0.005 0.000 0.236 185 G C 0.005 174.920 174.900 0.025 0.000 0.991 185 G CA -0.409 44.682 45.100 -0.015 0.000 0.629 185 G HN 0.492 nan 8.290 nan 0.000 0.517 186 I N 2.921 123.523 120.570 0.053 0.000 2.307 186 I HA 0.527 4.694 4.170 -0.005 0.000 0.287 186 I C 1.345 177.471 176.117 0.015 0.000 1.054 186 I CA -0.399 60.922 61.300 0.035 0.000 1.218 186 I CB 0.020 38.043 38.000 0.038 0.000 1.398 186 I HN 0.172 nan 8.210 nan 0.000 0.475 187 G N 4.939 113.741 108.800 0.004 0.000 2.531 187 G HA2 0.113 4.070 3.960 -0.005 0.000 0.253 187 G HA3 0.113 4.070 3.960 -0.005 0.000 0.253 187 G C 0.830 175.729 174.900 -0.001 0.000 1.439 187 G CA -0.334 44.766 45.100 -0.000 0.000 1.056 187 G HN 0.572 nan 8.290 nan 0.000 0.555 188 N N -1.162 117.535 118.700 -0.004 0.000 2.188 188 N HA -0.099 4.638 4.740 -0.005 0.000 0.184 188 N C 2.344 177.849 175.510 -0.007 0.000 1.018 188 N CA 0.744 53.791 53.050 -0.004 0.000 0.858 188 N CB -0.066 38.418 38.487 -0.005 0.000 0.989 188 N HN 0.323 nan 8.380 nan 0.000 0.426 189 I N 1.038 121.603 120.570 -0.009 0.000 2.090 189 I HA -0.233 3.934 4.170 -0.005 0.000 0.236 189 I C 2.399 178.509 176.117 -0.012 0.000 1.064 189 I CA 1.299 62.593 61.300 -0.011 0.000 1.324 189 I CB -0.854 37.138 38.000 -0.013 0.000 1.044 189 I HN 0.044 nan 8.210 nan 0.000 0.399 190 T N 0.714 115.261 114.554 -0.011 0.000 2.684 190 T HA -0.224 4.123 4.350 -0.005 0.000 0.267 190 T C 2.018 176.712 174.700 -0.010 0.000 1.036 190 T CA 1.603 63.696 62.100 -0.011 0.000 1.148 190 T CB -0.664 68.200 68.868 -0.006 0.000 0.863 190 T HN 0.451 nan 8.240 nan 0.000 0.436 191 A N 1.206 124.023 122.820 -0.006 0.000 2.032 191 A HA -0.169 4.148 4.320 -0.005 0.000 0.221 191 A C 2.293 179.872 177.584 -0.009 0.000 1.165 191 A CA 1.633 53.666 52.037 -0.006 0.000 0.645 191 A CB -0.419 18.580 19.000 -0.002 0.000 0.807 191 A HN 0.446 nan 8.150 nan 0.000 0.453 192 E N -0.092 120.102 120.200 -0.010 0.000 2.140 192 E HA -0.071 4.276 4.350 -0.005 0.000 0.191 192 E C 1.874 178.465 176.600 -0.014 0.000 0.973 192 E CA 0.768 57.162 56.400 -0.011 0.000 0.829 192 E CB -0.140 29.555 29.700 -0.010 0.000 0.781 192 E HN 0.626 nan 8.360 nan 0.000 0.466 193 K N 0.374 120.764 120.400 -0.016 0.000 2.103 193 K HA -0.082 4.235 4.320 -0.005 0.000 0.207 193 K C 2.290 178.876 176.600 -0.023 0.000 1.048 193 K CA 1.020 57.295 56.287 -0.021 0.000 0.930 193 K CB -0.044 32.442 32.500 -0.024 0.000 0.716 193 K HN 0.151 nan 8.250 nan 0.000 0.444 194 L N 0.623 121.833 121.223 -0.022 0.000 2.217 194 L HA -0.144 4.193 4.340 -0.005 0.000 0.211 194 L C 2.009 178.866 176.870 -0.020 0.000 1.107 194 L CA 0.707 55.532 54.840 -0.024 0.000 0.783 194 L CB -0.273 41.772 42.059 -0.023 0.000 0.919 194 L HN 0.021 nan 8.230 nan 0.000 0.442 195 K N 0.633 121.023 120.400 -0.016 0.000 2.147 195 K HA -0.147 4.170 4.320 -0.005 0.000 0.205 195 K C 1.445 178.037 176.600 -0.015 0.000 1.049 195 K CA 0.935 57.214 56.287 -0.014 0.000 0.936 195 K CB -0.335 32.158 32.500 -0.011 0.000 0.722 195 K HN 0.166 nan 8.250 nan 0.000 0.446 196 K N 1.004 121.394 120.400 -0.016 0.000 3.277 196 K HA 0.073 4.390 4.320 -0.005 0.000 0.291 196 K C 0.379 176.968 176.600 -0.018 0.000 0.994 196 K CA 0.139 56.416 56.287 -0.016 0.000 1.147 196 K CB -0.272 32.218 32.500 -0.017 0.000 1.185 196 K HN 0.079 nan 8.250 nan 0.000 0.422 197 L N -2.177 119.036 121.223 -0.018 0.000 5.272 197 L HA 0.029 4.366 4.340 -0.005 0.000 0.533 197 L C 0.672 177.532 176.870 -0.018 0.000 0.790 197 L CA 0.336 55.164 54.840 -0.020 0.000 2.159 197 L CB 0.525 42.568 42.059 -0.026 0.000 1.843 197 L HN 0.481 nan 8.230 nan 0.000 0.594 198 G N 1.364 110.155 108.800 -0.015 0.000 2.176 198 G HA2 -0.269 3.688 3.960 -0.005 0.000 0.253 198 G HA3 -0.269 3.688 3.960 -0.005 0.000 0.253 198 G C 0.089 174.980 174.900 -0.014 0.000 0.979 198 G CA 0.233 45.325 45.100 -0.013 0.000 0.641 198 G HN 0.239 nan 8.290 nan 0.000 0.530 199 I N 1.849 122.409 120.570 -0.017 0.000 2.282 199 I HA 0.290 4.457 4.170 -0.005 0.000 0.290 199 I C 0.897 177.004 176.117 -0.016 0.000 1.090 199 I CA -0.702 60.587 61.300 -0.018 0.000 1.231 199 I CB 0.694 38.680 38.000 -0.023 0.000 1.434 199 I HN 0.020 nan 8.210 nan 0.000 0.487 200 N N 3.956 122.648 118.700 -0.013 0.000 2.545 200 N HA 0.125 4.862 4.740 -0.005 0.000 0.190 200 N C 0.521 176.025 175.510 -0.010 0.000 1.043 200 N CA 0.454 53.498 53.050 -0.011 0.000 0.879 200 N CB 0.440 38.921 38.487 -0.009 0.000 1.210 200 N HN 0.355 nan 8.380 nan 0.000 0.437 201 K N 1.543 121.936 120.400 -0.011 0.000 2.090 201 K HA 0.147 4.464 4.320 -0.005 0.000 0.249 201 K C 1.237 177.828 176.600 -0.015 0.000 0.995 201 K CA -0.552 55.728 56.287 -0.011 0.000 0.914 201 K CB 1.406 33.900 32.500 -0.011 0.000 1.057 201 K HN -0.108 nan 8.250 nan 0.000 0.462 202 L N 2.263 123.478 121.223 -0.013 0.000 2.012 202 L HA -0.141 4.196 4.340 -0.005 0.000 0.210 202 L C 1.901 178.757 176.870 -0.024 0.000 1.073 202 L CA 1.868 56.694 54.840 -0.023 0.000 0.748 202 L CB -0.495 41.558 42.059 -0.009 0.000 0.891 202 L HN 0.410 nan 8.230 nan 0.000 0.431 203 V N 0.781 120.686 119.914 -0.015 0.000 2.688 203 V HA -0.263 3.854 4.120 -0.005 0.000 0.256 203 V C 2.065 178.151 176.094 -0.015 0.000 1.084 203 V CA 2.070 64.361 62.300 -0.014 0.000 1.103 203 V CB -0.535 31.280 31.823 -0.013 0.000 0.688 203 V HN 0.513 nan 8.190 nan 0.000 0.480 204 D N -0.036 120.355 120.400 -0.016 0.000 2.310 204 D HA -0.126 4.511 4.640 -0.005 0.000 0.212 204 D C 2.229 178.520 176.300 -0.015 0.000 0.965 204 D CA 1.626 55.617 54.000 -0.014 0.000 0.879 204 D CB -0.278 40.513 40.800 -0.015 0.000 0.921 204 D HN 0.718 nan 8.370 nan 0.000 0.510 205 T N -0.316 114.225 114.554 -0.021 0.000 2.803 205 T HA -0.131 4.216 4.350 -0.005 0.000 0.269 205 T C 2.227 176.925 174.700 -0.003 0.000 1.052 205 T CA 0.612 62.699 62.100 -0.021 0.000 1.136 205 T CB -0.549 68.296 68.868 -0.038 0.000 0.864 205 T HN 0.181 nan 8.240 nan 0.000 0.467 206 L N 1.855 123.077 121.223 -0.002 0.000 2.291 206 L HA 0.070 4.407 4.340 -0.005 0.000 0.214 206 L C 2.180 179.057 176.870 0.011 0.000 1.120 206 L CA 1.094 55.940 54.840 0.009 0.000 0.799 206 L CB -0.517 41.544 42.059 0.004 0.000 0.925 206 L HN 0.446 nan 8.230 nan 0.000 0.446 207 S N -0.512 115.191 115.700 0.005 0.000 2.519 207 S HA 0.403 4.870 4.470 -0.005 0.000 0.245 207 S C -0.085 174.518 174.600 0.005 0.000 1.152 207 S CA -0.568 57.635 58.200 0.005 0.000 1.175 207 S CB -0.194 63.006 63.200 -0.000 0.000 0.829 207 S HN 0.272 nan 8.310 nan 0.000 0.472 208 I N -0.108 120.469 120.570 0.011 0.000 2.722 208 I HA 0.342 4.509 4.170 -0.005 0.000 0.292 208 I C -0.885 175.247 176.117 0.026 0.000 1.267 208 I CA -0.508 60.797 61.300 0.008 0.000 1.036 208 I CB 1.743 39.739 38.000 -0.008 0.000 1.281 208 I HN 0.047 nan 8.210 nan 0.000 0.423 209 E N 4.600 124.817 120.200 0.029 0.000 2.604 209 E HA -0.140 4.207 4.350 -0.005 0.000 0.267 209 E C 0.264 176.910 176.600 0.077 0.000 0.970 209 E CA 0.708 57.143 56.400 0.059 0.000 0.956 209 E CB 0.681 30.405 29.700 0.040 0.000 0.939 209 E HN 0.590 nan 8.360 nan 0.000 0.465 210 F N 3.639 123.584 119.950 -0.009 0.000 2.134 210 F HA -0.209 4.317 4.527 -0.002 0.000 0.299 210 F C 1.674 177.469 175.800 -0.007 0.000 1.097 210 F CA 1.679 59.674 58.000 -0.009 0.000 1.264 210 F CB 0.205 39.201 39.000 -0.007 0.000 1.001 210 F HN 0.453 nan 8.300 nan 0.000 0.479 211 D N 0.429 120.853 120.400 0.040 0.000 2.149 211 D HA -0.162 4.475 4.640 -0.005 0.000 0.198 211 D C 2.081 178.307 176.300 -0.124 0.000 0.990 211 D CA 1.130 55.103 54.000 -0.045 0.000 0.839 211 D CB -0.151 40.675 40.800 0.043 0.000 0.948 211 D HN 0.298 nan 8.370 nan 0.000 0.460 212 K N 0.450 120.797 120.400 -0.089 0.000 2.148 212 K HA -0.077 4.240 4.320 -0.005 0.000 0.204 212 K C 2.142 178.665 176.600 -0.128 0.000 1.050 212 K CA 0.127 56.364 56.287 -0.083 0.000 0.942 212 K CB -0.543 31.928 32.500 -0.048 0.000 0.724 212 K HN 0.160 nan 8.250 nan 0.000 0.446 213 L N 2.026 123.134 121.223 -0.191 0.000 2.007 213 L HA -0.047 4.290 4.340 -0.005 0.000 0.205 213 L C 2.410 179.102 176.870 -0.297 0.000 1.073 213 L CA 1.772 56.475 54.840 -0.227 0.000 0.744 213 L CB -0.522 41.387 42.059 -0.249 0.000 0.898 213 L HN 0.067 nan 8.230 nan 0.000 0.435 214 K N -0.799 119.296 120.400 -0.509 0.000 2.160 214 K HA -0.181 4.136 4.320 -0.005 0.000 0.206 214 K C 1.865 178.338 176.600 -0.211 0.000 1.047 214 K CA 1.435 57.462 56.287 -0.433 0.000 0.930 214 K CB -0.484 31.667 32.500 -0.582 0.000 0.720 214 K HN 0.530 nan 8.250 nan 0.000 0.450 215 G N 0.943 109.641 108.800 -0.171 0.000 2.402 215 G HA2 -0.252 3.705 3.960 -0.005 0.000 0.216 215 G HA3 -0.252 3.705 3.960 -0.005 0.000 0.216 215 G C 1.365 176.216 174.900 -0.081 0.000 1.162 215 G CA 0.758 45.799 45.100 -0.098 0.000 0.777 215 G HN 0.260 nan 8.290 nan 0.000 0.539 216 M N 0.582 120.129 119.600 -0.090 0.000 2.216 216 M HA 0.255 4.732 4.480 -0.005 0.000 0.264 216 M C 2.128 178.390 176.300 -0.064 0.000 1.080 216 M CA 1.176 56.435 55.300 -0.067 0.000 1.153 216 M CB -0.025 32.536 32.600 -0.064 0.000 1.356 216 M HN 0.373 nan 8.290 nan 0.000 0.432 217 I N -3.367 117.155 120.570 -0.080 0.000 4.154 217 I HA 0.565 4.732 4.170 -0.005 0.000 0.334 217 I C 0.667 176.745 176.117 -0.064 0.000 1.371 217 I CA -0.064 61.198 61.300 -0.063 0.000 1.110 217 I CB -0.362 37.605 38.000 -0.054 0.000 1.085 217 I HN 0.310 nan 8.210 nan 0.000 0.398 218 G N 2.353 111.103 108.800 -0.082 0.000 2.746 218 G HA2 -0.266 3.691 3.960 -0.005 0.000 0.685 218 G HA3 -0.266 3.691 3.960 -0.005 0.000 0.685 218 G C 0.132 174.986 174.900 -0.075 0.000 1.350 218 G CA 0.252 45.312 45.100 -0.067 0.000 0.837 218 G HN 0.559 nan 8.290 nan 0.000 0.564 219 E N 0.331 120.514 120.200 -0.029 0.000 2.007 219 E HA 0.019 4.366 4.350 -0.005 0.000 0.194 219 E C 2.937 179.577 176.600 0.067 0.000 0.999 219 E CA 2.354 58.775 56.400 0.036 0.000 0.811 219 E CB -0.397 29.360 29.700 0.094 0.000 0.762 219 E HN 1.423 nan 8.360 nan 0.000 0.450 220 A N 1.059 123.908 122.820 0.049 0.000 1.903 220 A HA -0.300 4.017 4.320 -0.005 0.000 0.219 220 A C 2.215 179.836 177.584 0.061 0.000 1.191 220 A CA 2.248 54.316 52.037 0.051 0.000 0.638 220 A CB -0.689 18.318 19.000 0.012 0.000 0.823 220 A HN 0.297 nan 8.150 nan 0.000 0.451 221 K N -0.975 119.446 120.400 0.034 0.000 2.228 221 K HA 0.135 4.452 4.320 -0.005 0.000 0.202 221 K C 2.118 178.767 176.600 0.081 0.000 1.051 221 K CA 0.801 57.130 56.287 0.070 0.000 0.960 221 K CB -0.212 32.303 32.500 0.024 0.000 0.743 221 K HN 0.413 nan 8.250 nan 0.000 0.458 222 A N 1.347 124.173 122.820 0.010 0.000 1.873 222 A HA -0.149 4.168 4.320 -0.005 0.000 0.215 222 A C 1.862 179.502 177.584 0.093 0.000 1.186 222 A CA 1.428 53.440 52.037 -0.042 0.000 0.616 222 A CB -0.265 18.569 19.000 -0.277 0.000 0.823 222 A HN 0.204 nan 8.150 nan 0.000 0.442 223 K N -1.622 118.898 120.400 0.200 0.000 2.057 223 K HA -0.173 4.144 4.320 -0.005 0.000 0.207 223 K C 1.939 178.587 176.600 0.079 0.000 1.049 223 K CA 1.713 58.132 56.287 0.220 0.000 0.931 223 K CB -0.402 32.222 32.500 0.206 0.000 0.714 223 K HN 0.606 nan 8.250 nan 0.000 0.440 224 Y N 1.600 121.837 120.300 -0.104 0.000 2.070 224 Y HA -0.230 4.316 4.550 -0.006 0.000 0.280 224 Y C 1.675 177.395 175.900 -0.301 0.000 1.148 224 Y CA 1.516 59.427 58.100 -0.316 0.000 1.125 224 Y CB -0.445 37.847 38.460 -0.281 0.000 0.975 224 Y HN -0.061 nan 8.280 nan 0.000 0.492 225 L N -0.350 120.661 121.223 -0.354 0.000 2.083 225 L HA -0.248 4.089 4.340 -0.005 0.000 0.209 225 L C 2.562 179.272 176.870 -0.267 0.000 1.083 225 L CA 1.490 56.083 54.840 -0.411 0.000 0.752 225 L CB -0.573 41.376 42.059 -0.183 0.000 0.899 225 L HN 0.338 nan 8.230 nan 0.000 0.433 226 I N -0.317 120.177 120.570 -0.126 0.000 2.163 226 I HA -0.273 3.894 4.170 -0.005 0.000 0.240 226 I C 2.823 178.903 176.117 -0.062 0.000 1.081 226 I CA 1.624 62.897 61.300 -0.044 0.000 1.353 226 I CB -0.259 37.781 38.000 0.066 0.000 1.054 226 I HN 0.357 nan 8.210 nan 0.000 0.407 227 S N 1.041 116.693 115.700 -0.079 0.000 2.399 227 S HA -0.197 4.270 4.470 -0.005 0.000 0.231 227 S C 1.982 176.558 174.600 -0.040 0.000 1.022 227 S CA 0.886 59.072 58.200 -0.024 0.000 0.983 227 S CB -0.719 62.510 63.200 0.049 0.000 0.803 227 S HN 0.304 nan 8.310 nan 0.000 0.480 228 L N 1.899 122.988 121.223 -0.224 0.000 2.093 228 L HA 0.246 4.583 4.340 -0.005 0.000 0.208 228 L C 2.776 179.649 176.870 0.005 0.000 1.085 228 L CA 1.483 56.216 54.840 -0.178 0.000 0.755 228 L CB -1.235 40.526 42.059 -0.497 0.000 0.904 228 L HN 0.399 nan 8.230 nan 0.000 0.435 229 A N -0.770 122.023 122.820 -0.044 0.000 1.969 229 A HA -0.161 4.156 4.320 -0.005 0.000 0.218 229 A C 2.265 179.868 177.584 0.031 0.000 1.169 229 A CA 1.278 53.318 52.037 0.003 0.000 0.635 229 A CB -0.440 18.546 19.000 -0.024 0.000 0.810 229 A HN 0.448 nan 8.150 nan 0.000 0.445 230 R N -1.074 119.445 120.500 0.032 0.000 2.299 230 R HA -0.003 4.334 4.340 -0.005 0.000 0.197 230 R C -0.044 176.299 176.300 0.071 0.000 0.971 230 R CA 0.666 56.791 56.100 0.041 0.000 1.030 230 R CB -0.193 30.127 30.300 0.034 0.000 0.932 230 R HN 0.456 nan 8.270 nan 0.000 0.477 231 D N 1.794 122.267 120.400 0.122 0.000 2.746 231 D HA -0.152 4.485 4.640 -0.005 0.000 0.236 231 D C -0.934 175.455 176.300 0.149 0.000 1.129 231 D CA 0.860 54.969 54.000 0.181 0.000 0.691 231 D CB -1.043 39.829 40.800 0.120 0.000 1.077 231 D HN 0.452 nan 8.370 nan 0.000 0.432 232 E N 0.451 120.738 120.200 0.145 0.000 3.846 232 E HA 0.140 4.487 4.350 -0.005 0.000 0.216 232 E C -0.701 176.014 176.600 0.191 0.000 1.092 232 E CA -0.477 55.999 56.400 0.127 0.000 1.370 232 E CB 0.654 30.407 29.700 0.089 0.000 1.227 232 E HN 0.341 nan 8.360 nan 0.000 0.442 233 Y N 1.251 121.568 120.300 0.028 0.000 2.490 233 Y HA 0.315 4.862 4.550 -0.004 0.000 0.346 233 Y C -1.035 174.859 175.900 -0.011 0.000 1.023 233 Y CA -1.138 56.961 58.100 -0.002 0.000 1.142 233 Y CB 0.050 38.483 38.460 -0.045 0.000 1.126 233 Y HN -0.037 nan 8.280 nan 0.000 0.647 234 N N 3.444 122.027 118.700 -0.195 0.000 2.767 234 N HA 0.083 4.820 4.740 -0.005 0.000 0.238 234 N C -0.526 174.804 175.510 -0.300 0.000 1.083 234 N CA -0.230 52.704 53.050 -0.194 0.000 0.964 234 N CB 0.390 38.842 38.487 -0.059 0.000 1.252 234 N HN 0.637 nan 8.380 nan 0.000 0.512 235 E N 1.594 121.516 120.200 -0.465 0.000 2.301 235 E HA 0.425 4.772 4.350 -0.005 0.000 0.275 235 E C -2.457 174.004 176.600 -0.232 0.000 1.030 235 E CA -1.628 54.531 56.400 -0.402 0.000 0.852 235 E CB 0.910 30.293 29.700 -0.529 0.000 1.060 235 E HN 0.133 nan 8.360 nan 0.000 0.401 236 P HA 0.245 nan 4.420 nan 0.000 0.284 236 P C -0.449 176.786 177.300 -0.109 0.000 1.258 236 P CA -0.695 62.339 63.100 -0.110 0.000 0.824 236 P CB 0.539 32.193 31.700 -0.077 0.000 1.038 237 I N 2.481 123.008 120.570 -0.071 0.000 2.436 237 I HA 0.163 4.330 4.170 -0.005 0.000 0.289 237 I C 1.091 177.192 176.117 -0.028 0.000 1.083 237 I CA 0.077 61.347 61.300 -0.049 0.000 1.372 237 I CB -1.038 36.967 38.000 0.008 0.000 1.408 237 I HN 0.466 nan 8.210 nan 0.000 0.516 238 R N 2.774 123.256 120.500 -0.030 0.000 2.686 238 R HA 0.582 4.919 4.340 -0.005 0.000 0.283 238 R C -0.445 175.859 176.300 0.006 0.000 0.978 238 R CA -0.853 55.240 56.100 -0.012 0.000 0.897 238 R CB 0.674 30.961 30.300 -0.022 0.000 1.192 238 R HN 0.392 nan 8.270 nan 0.000 0.457 239 T N 2.239 116.802 114.554 0.016 0.000 2.891 239 T HA -0.051 4.296 4.350 -0.005 0.000 0.296 239 T C 0.303 175.017 174.700 0.024 0.000 1.025 239 T CA 0.238 62.352 62.100 0.024 0.000 1.149 239 T CB 0.070 68.951 68.868 0.021 0.000 1.007 239 T HN 0.342 nan 8.240 nan 0.000 0.528 240 R N 2.482 123.002 120.500 0.034 0.000 2.442 240 R HA 0.342 4.679 4.340 -0.005 0.000 0.291 240 R C -0.928 175.395 176.300 0.038 0.000 1.069 240 R CA -0.072 56.050 56.100 0.036 0.000 1.022 240 R CB 0.278 30.606 30.300 0.046 0.000 0.976 240 R HN 0.459 nan 8.270 nan 0.000 0.443 241 V N 6.041 125.981 119.914 0.044 0.000 2.459 241 V HA 0.454 4.571 4.120 -0.005 0.000 0.295 241 V C 0.109 176.255 176.094 0.087 0.000 1.029 241 V CA -0.984 61.351 62.300 0.059 0.000 0.874 241 V CB 1.611 33.470 31.823 0.060 0.000 0.985 241 V HN 0.685 nan 8.190 nan 0.000 0.438 242 R N 3.583 124.148 120.500 0.108 0.000 2.347 242 R HA 0.295 4.632 4.340 -0.005 0.000 0.304 242 R C 0.233 176.724 176.300 0.318 0.000 1.072 242 R CA -0.112 56.092 56.100 0.173 0.000 0.980 242 R CB 0.860 31.243 30.300 0.138 0.000 0.986 242 R HN 0.667 nan 8.270 nan 0.000 0.448 243 K N 0.377 120.921 120.400 0.240 0.000 2.370 243 K HA 0.040 4.357 4.320 -0.005 0.000 0.194 243 K C 0.205 176.779 176.600 -0.043 0.000 1.070 243 K CA 0.383 56.740 56.287 0.117 0.000 0.998 243 K CB 0.689 33.200 32.500 0.018 0.000 0.911 243 K HN 0.706 nan 8.250 nan 0.000 0.533 244 S N -0.060 115.735 115.700 0.159 0.000 2.537 244 S HA 0.580 5.047 4.470 -0.005 0.000 0.270 244 S C -0.983 173.797 174.600 0.300 0.000 1.142 244 S CA -0.993 57.297 58.200 0.149 0.000 0.870 244 S CB 1.552 64.762 63.200 0.017 0.000 1.112 244 S HN 0.033 nan 8.310 nan 0.000 0.466 245 I N 1.355 122.153 120.570 0.381 0.000 2.569 245 I HA 0.763 4.930 4.170 -0.005 0.000 0.290 245 I C 0.318 176.610 176.117 0.292 0.000 1.088 245 I CA -0.477 61.007 61.300 0.307 0.000 1.047 245 I CB 2.225 40.404 38.000 0.298 0.000 1.237 245 I HN 1.076 nan 8.210 nan 0.000 0.421 246 G N 3.797 112.718 108.800 0.201 0.000 2.606 246 G HA2 0.801 4.758 3.960 -0.005 0.000 0.300 246 G HA3 0.801 4.758 3.960 -0.005 0.000 0.300 246 G C -2.027 172.953 174.900 0.134 0.000 1.360 246 G CA -0.552 44.642 45.100 0.156 0.000 0.783 246 G HN 0.471 nan 8.290 nan 0.000 0.484 247 R N -0.969 119.594 120.500 0.104 0.000 2.579 247 R HA 0.683 5.020 4.340 -0.005 0.000 0.260 247 R C -2.224 174.120 176.300 0.073 0.000 1.103 247 R CA -0.683 55.478 56.100 0.102 0.000 0.942 247 R CB 1.145 31.525 30.300 0.133 0.000 1.251 247 R HN 0.802 nan 8.270 nan 0.000 0.450 248 I N 4.480 125.090 120.570 0.066 0.000 2.686 248 I HA 0.748 4.915 4.170 -0.005 0.000 0.295 248 I C -1.049 175.101 176.117 0.055 0.000 1.114 248 I CA -0.988 60.341 61.300 0.048 0.000 1.038 248 I CB 2.119 40.136 38.000 0.029 0.000 1.238 248 I HN 0.583 nan 8.210 nan 0.000 0.420 249 V N 2.083 122.028 119.914 0.050 0.000 2.962 249 V HA 0.667 4.784 4.120 -0.005 0.000 0.313 249 V C -0.484 175.603 176.094 -0.012 0.000 1.099 249 V CA -0.388 61.947 62.300 0.059 0.000 0.971 249 V CB 1.699 33.605 31.823 0.138 0.000 1.028 249 V HN 0.705 nan 8.190 nan 0.000 0.430 250 T N 4.966 119.504 114.554 -0.026 0.000 2.767 250 T HA 0.572 4.919 4.350 -0.005 0.000 0.288 250 T C 0.016 174.578 174.700 -0.230 0.000 0.963 250 T CA -0.272 61.768 62.100 -0.100 0.000 1.019 250 T CB 0.947 69.787 68.868 -0.047 0.000 0.923 250 T HN 0.719 nan 8.240 nan 0.000 0.468 251 M N 2.621 121.970 119.600 -0.418 0.000 2.241 251 M HA 0.261 4.738 4.480 -0.005 0.000 0.335 251 M C 1.675 177.809 176.300 -0.277 0.000 1.122 251 M CA -0.600 54.256 55.300 -0.739 0.000 1.164 251 M CB 0.811 32.965 32.600 -0.743 0.000 1.459 251 M HN 0.479 nan 8.290 nan 0.000 0.461 252 K N 2.199 122.520 120.400 -0.130 0.000 2.148 252 K HA -0.022 4.295 4.320 -0.005 0.000 0.204 252 K C 0.220 176.831 176.600 0.019 0.000 1.050 252 K CA 1.315 57.618 56.287 0.027 0.000 0.942 252 K CB 0.361 32.938 32.500 0.127 0.000 0.724 252 K HN 0.687 nan 8.250 nan 0.000 0.446 253 R N -0.267 120.227 120.500 -0.011 0.000 2.774 253 R HA 0.363 4.700 4.340 -0.005 0.000 0.272 253 R C -1.046 175.230 176.300 -0.039 0.000 1.000 253 R CA -0.877 55.220 56.100 -0.005 0.000 0.906 253 R CB 0.258 30.572 30.300 0.024 0.000 1.227 253 R HN -0.169 nan 8.270 nan 0.000 0.468 254 N N 0.545 119.229 118.700 -0.026 0.000 2.441 254 N HA 0.117 4.854 4.740 -0.005 0.000 0.251 254 N C -0.576 174.921 175.510 -0.023 0.000 1.242 254 N CA 0.381 53.411 53.050 -0.033 0.000 0.898 254 N CB 1.074 39.550 38.487 -0.018 0.000 1.100 254 N HN 0.617 nan 8.380 nan 0.000 0.443 255 S N -0.080 115.604 115.700 -0.027 0.000 2.567 255 S HA 0.441 4.908 4.470 -0.005 0.000 0.270 255 S C -0.435 174.158 174.600 -0.012 0.000 1.152 255 S CA -0.737 57.456 58.200 -0.012 0.000 0.835 255 S CB 1.017 64.215 63.200 -0.002 0.000 1.115 255 S HN 0.593 nan 8.310 nan 0.000 0.459 256 R N 1.126 121.624 120.500 -0.004 0.000 2.535 256 R HA 0.287 4.624 4.340 -0.005 0.000 0.323 256 R C 0.147 176.448 176.300 0.002 0.000 0.979 256 R CA -0.282 55.816 56.100 -0.003 0.000 1.120 256 R CB 0.292 30.591 30.300 -0.002 0.000 1.306 256 R HN 0.538 nan 8.270 nan 0.000 0.540 257 N N 1.523 120.226 118.700 0.006 0.000 2.444 257 N HA 0.003 4.740 4.740 -0.005 0.000 0.271 257 N C 0.691 176.205 175.510 0.006 0.000 1.069 257 N CA -0.103 52.952 53.050 0.009 0.000 0.965 257 N CB 1.240 39.736 38.487 0.014 0.000 1.092 257 N HN -0.000 nan 8.380 nan 0.000 0.476 258 L N 4.483 125.708 121.223 0.004 0.000 2.017 258 L HA -0.093 4.244 4.340 -0.005 0.000 0.208 258 L C 2.118 178.976 176.870 -0.019 0.000 1.073 258 L CA 1.843 56.679 54.840 -0.006 0.000 0.745 258 L CB -0.608 41.453 42.059 0.003 0.000 0.894 258 L HN 0.665 nan 8.230 nan 0.000 0.432 259 E N -0.439 119.759 120.200 -0.004 0.000 2.153 259 E HA -0.271 4.076 4.350 -0.005 0.000 0.194 259 E C 2.128 178.725 176.600 -0.006 0.000 0.988 259 E CA 1.280 57.675 56.400 -0.008 0.000 0.811 259 E CB -0.049 29.657 29.700 0.010 0.000 0.746 259 E HN 0.602 nan 8.360 nan 0.000 0.466 260 E N -0.623 119.589 120.200 0.019 0.000 2.208 260 E HA -0.104 4.243 4.350 -0.005 0.000 0.193 260 E C 1.587 178.260 176.600 0.122 0.000 0.988 260 E CA 0.836 57.272 56.400 0.060 0.000 0.828 260 E CB 0.042 29.778 29.700 0.061 0.000 0.763 260 E HN 0.337 nan 8.360 nan 0.000 0.478 261 I N 0.207 120.816 120.570 0.065 0.000 2.867 261 I HA -0.101 4.066 4.170 -0.005 0.000 0.265 261 I C 2.206 178.335 176.117 0.021 0.000 1.162 261 I CA 0.225 61.584 61.300 0.098 0.000 1.471 261 I CB -0.026 37.980 38.000 0.010 0.000 1.123 261 I HN -0.047 nan 8.210 nan 0.000 0.440 262 K N 1.138 121.436 120.400 -0.170 0.000 2.034 262 K HA -0.195 4.122 4.320 -0.005 0.000 0.214 262 K C -0.396 175.832 176.600 -0.619 0.000 1.051 262 K CA 1.873 57.832 56.287 -0.546 0.000 0.931 262 K CB -1.515 30.609 32.500 -0.626 0.000 0.715 262 K HN 0.215 nan 8.250 nan 0.000 0.446 263 P HA -0.194 nan 4.420 nan 0.000 0.216 263 P C 1.033 178.197 177.300 -0.227 0.000 1.154 263 P CA 1.576 64.521 63.100 -0.258 0.000 0.865 263 P CB -0.127 31.359 31.700 -0.358 0.000 0.789 264 Y N -1.703 118.548 120.300 -0.081 0.000 2.263 264 Y HA -0.067 4.481 4.550 -0.004 0.000 0.292 264 Y C 2.303 178.183 175.900 -0.034 0.000 1.130 264 Y CA 0.431 58.511 58.100 -0.033 0.000 1.179 264 Y CB -1.231 37.210 38.460 -0.033 0.000 0.998 264 Y HN -0.123 nan 8.280 nan 0.000 0.532 265 L N -0.859 120.386 121.223 0.037 0.000 2.017 265 L HA -0.178 4.159 4.340 -0.005 0.000 0.208 265 L C 1.900 178.831 176.870 0.101 0.000 1.073 265 L CA 1.746 56.588 54.840 0.003 0.000 0.745 265 L CB -0.925 41.062 42.059 -0.119 0.000 0.894 265 L HN 0.062 nan 8.230 nan 0.000 0.432 266 F N 0.080 120.014 119.950 -0.027 0.000 2.171 266 F HA -0.116 4.408 4.527 -0.005 0.000 0.300 266 F C 2.797 178.590 175.800 -0.011 0.000 1.090 266 F CA 1.318 59.265 58.000 -0.088 0.000 1.293 266 F CB -1.152 37.911 39.000 0.107 0.000 1.013 266 F HN 0.167 nan 8.300 nan 0.000 0.486 267 R N 0.262 120.890 120.500 0.212 0.000 2.096 267 R HA -0.092 4.245 4.340 -0.005 0.000 0.235 267 R C 2.278 178.663 176.300 0.141 0.000 1.127 267 R CA 1.189 57.377 56.100 0.147 0.000 0.968 267 R CB -0.297 30.061 30.300 0.098 0.000 0.861 267 R HN 0.203 nan 8.270 nan 0.000 0.440 268 A N 0.591 123.495 122.820 0.139 0.000 1.929 268 A HA -0.067 4.250 4.320 -0.005 0.000 0.216 268 A C 2.045 179.731 177.584 0.170 0.000 1.176 268 A CA 0.969 53.087 52.037 0.136 0.000 0.628 268 A CB -0.306 18.759 19.000 0.108 0.000 0.816 268 A HN 0.295 nan 8.150 nan 0.000 0.444 269 I N -0.321 120.335 120.570 0.143 0.000 2.142 269 I HA -0.216 3.951 4.170 -0.005 0.000 0.240 269 I C 2.504 178.768 176.117 0.245 0.000 1.078 269 I CA 1.258 62.670 61.300 0.187 0.000 1.343 269 I CB -0.352 37.584 38.000 -0.107 0.000 1.046 269 I HN 0.264 nan 8.210 nan 0.000 0.405 270 E N 0.838 121.145 120.200 0.178 0.000 2.058 270 E HA -0.271 4.075 4.350 -0.005 0.000 0.194 270 E C 2.102 178.846 176.600 0.240 0.000 0.997 270 E CA 1.528 58.057 56.400 0.215 0.000 0.801 270 E CB -0.304 29.502 29.700 0.176 0.000 0.746 270 E HN 0.546 nan 8.360 nan 0.000 0.450 271 E N 0.273 120.594 120.200 0.202 0.000 2.150 271 E HA -0.107 4.240 4.350 -0.005 0.000 0.193 271 E C 2.065 178.820 176.600 0.260 0.000 0.985 271 E CA 1.301 57.820 56.400 0.198 0.000 0.814 271 E CB 0.103 29.890 29.700 0.144 0.000 0.752 271 E HN 0.196 nan 8.360 nan 0.000 0.466 272 S N -0.824 115.052 115.700 0.293 0.000 2.458 272 S HA -0.060 4.407 4.470 -0.005 0.000 0.223 272 S C 1.777 176.540 174.600 0.273 0.000 1.019 272 S CA 0.039 58.430 58.200 0.318 0.000 0.937 272 S CB -0.259 63.180 63.200 0.399 0.000 0.788 272 S HN 0.266 nan 8.310 nan 0.000 0.511 273 Y N 0.732 121.133 120.300 0.169 0.000 2.373 273 Y HA 0.028 4.575 4.550 -0.005 0.000 0.293 273 Y C 2.233 178.163 175.900 0.050 0.000 1.129 273 Y CA 0.974 59.077 58.100 0.006 0.000 1.226 273 Y CB -0.311 38.147 38.460 -0.003 0.000 1.000 273 Y HN 0.351 nan 8.280 nan 0.000 0.549 274 Y N 0.668 121.058 120.300 0.150 0.000 2.133 274 Y HA -0.196 4.351 4.550 -0.005 0.000 0.287 274 Y C 2.230 178.141 175.900 0.017 0.000 1.134 274 Y CA 1.848 59.996 58.100 0.079 0.000 1.133 274 Y CB -0.303 38.206 38.460 0.081 0.000 0.987 274 Y HN -0.116 nan 8.280 nan 0.000 0.502 275 K N 0.097 120.574 120.400 0.130 0.000 2.281 275 K HA -0.186 4.131 4.320 -0.005 0.000 0.203 275 K C 1.978 178.514 176.600 -0.107 0.000 1.046 275 K CA 1.360 57.662 56.287 0.024 0.000 0.938 275 K CB -0.315 32.251 32.500 0.110 0.000 0.737 275 K HN 0.372 nan 8.250 nan 0.000 0.458 276 L N 0.610 121.731 121.223 -0.170 0.000 2.083 276 L HA -0.181 4.156 4.340 -0.005 0.000 0.209 276 L C 0.375 177.040 176.870 -0.341 0.000 1.083 276 L CA 0.737 55.381 54.840 -0.327 0.000 0.752 276 L CB -0.437 41.298 42.059 -0.539 0.000 0.899 276 L HN 0.353 nan 8.230 nan 0.000 0.433 277 D N 0.660 120.874 120.400 -0.310 0.000 2.904 277 D HA -0.235 4.402 4.640 -0.005 0.000 0.231 277 D C 0.583 176.737 176.300 -0.243 0.000 1.185 277 D CA 0.641 54.467 54.000 -0.290 0.000 0.783 277 D CB -0.329 40.310 40.800 -0.267 0.000 0.961 277 D HN 0.288 nan 8.370 nan 0.000 0.409 278 K N -1.593 118.676 120.400 -0.218 0.000 3.612 278 K HA -0.240 4.077 4.320 -0.005 0.000 0.274 278 K C 0.729 177.208 176.600 -0.200 0.000 1.123 278 K CA 1.353 57.539 56.287 -0.169 0.000 1.059 278 K CB -1.486 30.936 32.500 -0.129 0.000 1.330 278 K HN 0.616 nan 8.250 nan 0.000 0.477 279 R N 0.585 120.903 120.500 -0.303 0.000 2.734 279 R HA 0.335 4.672 4.340 -0.005 0.000 0.266 279 R C 0.500 176.631 176.300 -0.281 0.000 1.044 279 R CA 0.297 56.179 56.100 -0.363 0.000 1.128 279 R CB 0.279 30.135 30.300 -0.740 0.000 1.010 279 R HN 0.111 nan 8.270 nan 0.000 0.461 280 I N 4.074 124.578 120.570 -0.110 0.000 2.476 280 I HA 0.285 4.452 4.170 -0.005 0.000 0.281 280 I C -2.246 173.973 176.117 0.169 0.000 1.040 280 I CA -2.301 58.988 61.300 -0.018 0.000 1.094 280 I CB 2.044 40.049 38.000 0.008 0.000 1.219 280 I HN 0.369 nan 8.210 nan 0.000 0.450 281 P HA 0.339 nan 4.420 nan 0.000 0.284 281 P C -0.596 176.811 177.300 0.179 0.000 1.258 281 P CA -0.613 62.654 63.100 0.278 0.000 0.824 281 P CB 1.686 33.581 31.700 0.326 0.000 1.038 282 K N 0.130 120.625 120.400 0.158 0.000 2.374 282 K HA 0.469 4.786 4.320 -0.005 0.000 0.202 282 K C 0.251 176.993 176.600 0.237 0.000 1.040 282 K CA -0.099 56.299 56.287 0.185 0.000 1.085 282 K CB 0.900 33.484 32.500 0.139 0.000 0.873 282 K HN 0.482 nan 8.250 nan 0.000 0.539 283 A N 1.605 124.548 122.820 0.206 0.000 2.393 283 A HA 0.646 4.963 4.320 -0.005 0.000 0.306 283 A C -1.363 176.350 177.584 0.215 0.000 1.050 283 A CA -0.678 51.463 52.037 0.173 0.000 0.724 283 A CB 1.223 20.284 19.000 0.102 0.000 1.248 283 A HN 0.221 nan 8.150 nan 0.000 0.424 284 I N 2.027 122.652 120.570 0.093 0.000 2.608 284 I HA 0.583 4.750 4.170 -0.005 0.000 0.295 284 I C -1.405 174.539 176.117 -0.288 0.000 1.049 284 I CA -0.527 60.759 61.300 -0.022 0.000 1.063 284 I CB 1.772 39.839 38.000 0.111 0.000 1.248 284 I HN 0.767 nan 8.210 nan 0.000 0.424 285 H N 5.799 124.785 119.070 -0.141 0.000 2.759 285 H HA 0.358 4.912 4.556 -0.005 0.000 0.354 285 H C -1.212 174.043 175.328 -0.122 0.000 1.074 285 H CA -0.573 55.419 56.048 -0.095 0.000 1.226 285 H CB 2.603 32.318 29.762 -0.077 0.000 1.648 285 H HN 0.255 nan 8.280 nan 0.000 0.529 286 V N 4.157 124.089 119.914 0.032 0.000 2.383 286 V HA 0.147 4.264 4.120 -0.005 0.000 0.275 286 V C 0.233 176.341 176.094 0.023 0.000 1.036 286 V CA -0.541 61.762 62.300 0.005 0.000 0.889 286 V CB 1.365 33.191 31.823 0.005 0.000 0.985 286 V HN 0.399 nan 8.190 nan 0.000 0.459 287 V N 4.463 124.379 119.914 0.005 0.000 2.483 287 V HA 0.824 4.941 4.120 -0.005 0.000 0.295 287 V C 0.317 176.408 176.094 -0.006 0.000 1.035 287 V CA -0.449 61.851 62.300 -0.000 0.000 0.896 287 V CB 1.733 33.550 31.823 -0.010 0.000 0.986 287 V HN 0.961 nan 8.190 nan 0.000 0.447 288 A N 4.324 127.139 122.820 -0.008 0.000 2.343 288 A HA 0.824 5.141 4.320 -0.005 0.000 0.316 288 A C -0.884 176.690 177.584 -0.017 0.000 1.104 288 A CA -0.539 51.489 52.037 -0.015 0.000 0.768 288 A CB 1.625 20.617 19.000 -0.013 0.000 1.213 288 A HN 0.619 nan 8.150 nan 0.000 0.456 289 V N 2.925 122.826 119.914 -0.022 0.000 2.407 289 V HA 0.460 4.577 4.120 -0.005 0.000 0.278 289 V C 0.919 177.000 176.094 -0.023 0.000 1.037 289 V CA -0.046 62.242 62.300 -0.020 0.000 0.900 289 V CB 1.284 33.095 31.823 -0.019 0.000 0.983 289 V HN 1.078 nan 8.190 nan 0.000 0.459 290 T N 0.898 115.442 114.554 -0.017 0.000 2.816 290 T HA 0.227 4.574 4.350 -0.005 0.000 0.282 290 T C 1.225 175.917 174.700 -0.014 0.000 0.993 290 T CA -0.027 62.064 62.100 -0.016 0.000 0.994 290 T CB 0.916 69.776 68.868 -0.012 0.000 1.025 290 T HN 0.841 nan 8.240 nan 0.000 0.529 291 E N 0.639 120.831 120.200 -0.013 0.000 2.160 291 E HA -0.230 4.117 4.350 -0.005 0.000 0.195 291 E C 0.645 177.242 176.600 -0.004 0.000 0.991 291 E CA 1.596 57.990 56.400 -0.009 0.000 0.810 291 E CB -0.465 29.230 29.700 -0.008 0.000 0.742 291 E HN 0.814 nan 8.360 nan 0.000 0.466 292 D N 1.142 121.539 120.400 -0.005 0.000 2.358 292 D HA 0.053 4.690 4.640 -0.005 0.000 0.224 292 D C 0.741 177.039 176.300 -0.003 0.000 1.123 292 D CA -0.213 53.785 54.000 -0.003 0.000 0.833 292 D CB -0.304 40.493 40.800 -0.004 0.000 0.946 292 D HN 0.362 nan 8.370 nan 0.000 0.505 293 L N -1.350 119.870 121.223 -0.004 0.000 4.179 293 L HA -0.253 4.084 4.340 -0.005 0.000 0.418 293 L C 0.050 176.916 176.870 -0.007 0.000 1.168 293 L CA 0.477 55.315 54.840 -0.005 0.000 0.972 293 L CB -1.879 40.180 42.059 -0.001 0.000 2.005 293 L HN 0.165 nan 8.230 nan 0.000 0.935 294 D N 0.689 121.085 120.400 -0.008 0.000 2.358 294 D HA 0.624 5.261 4.640 -0.005 0.000 0.244 294 D C 0.104 176.398 176.300 -0.011 0.000 1.163 294 D CA -0.033 53.961 54.000 -0.009 0.000 0.945 294 D CB 0.803 41.598 40.800 -0.009 0.000 1.152 294 D HN 0.199 nan 8.370 nan 0.000 0.451 295 I N 1.733 122.296 120.570 -0.012 0.000 2.418 295 I HA 0.303 4.470 4.170 -0.005 0.000 0.287 295 I C -0.465 175.644 176.117 -0.013 0.000 1.008 295 I CA -1.111 60.181 61.300 -0.014 0.000 1.104 295 I CB 1.701 39.691 38.000 -0.016 0.000 1.264 295 I HN 0.123 nan 8.210 nan 0.000 0.438 296 V N 2.507 122.415 119.914 -0.010 0.000 2.769 296 V HA 0.935 5.052 4.120 -0.005 0.000 0.312 296 V C -0.213 175.880 176.094 -0.000 0.000 1.061 296 V CA -0.428 61.868 62.300 -0.006 0.000 0.931 296 V CB 1.756 33.577 31.823 -0.004 0.000 1.010 296 V HN 0.832 nan 8.190 nan 0.000 0.433 297 S N 3.151 118.857 115.700 0.009 0.000 2.564 297 S HA 0.874 5.341 4.470 -0.005 0.000 0.274 297 S C -1.059 173.578 174.600 0.062 0.000 1.124 297 S CA -1.113 57.107 58.200 0.034 0.000 0.869 297 S CB 2.486 65.702 63.200 0.026 0.000 1.105 297 S HN 0.939 nan 8.310 nan 0.000 0.472 298 R N 0.297 120.846 120.500 0.082 0.000 2.673 298 R HA 0.862 5.199 4.340 -0.005 0.000 0.281 298 R C -0.132 176.203 176.300 0.059 0.000 0.991 298 R CA -0.510 55.632 56.100 0.070 0.000 0.896 298 R CB 1.844 32.158 30.300 0.023 0.000 1.201 298 R HN 1.089 nan 8.270 nan 0.000 0.457 299 G N 0.560 109.334 108.800 -0.043 0.000 2.687 299 G HA2 0.662 4.619 3.960 -0.005 0.000 0.291 299 G HA3 0.662 4.619 3.960 -0.005 0.000 0.291 299 G C -1.560 173.138 174.900 -0.337 0.000 1.420 299 G CA -0.622 44.225 45.100 -0.423 0.000 0.796 299 G HN 0.357 nan 8.290 nan 0.000 0.485 300 R N -0.720 119.558 120.500 -0.371 0.000 2.651 300 R HA 0.624 4.961 4.340 -0.005 0.000 0.278 300 R C -1.305 174.852 176.300 -0.239 0.000 1.010 300 R CA -0.479 55.441 56.100 -0.299 0.000 0.896 300 R CB 2.130 32.209 30.300 -0.369 0.000 1.211 300 R HN 0.513 nan 8.270 nan 0.000 0.456 301 T N 4.328 118.748 114.554 -0.224 0.000 2.758 301 T HA 0.423 4.770 4.350 -0.005 0.000 0.285 301 T C -0.774 173.821 174.700 -0.174 0.000 0.981 301 T CA -0.168 61.879 62.100 -0.089 0.000 0.965 301 T CB 0.166 69.007 68.868 -0.045 0.000 0.927 301 T HN 0.227 nan 8.240 nan 0.000 0.448 302 F N 4.314 124.258 119.950 -0.010 0.000 2.380 302 F HA 0.376 4.900 4.527 -0.005 0.000 0.321 302 F C -0.974 174.787 175.800 -0.065 0.000 1.103 302 F CA -2.218 55.771 58.000 -0.019 0.000 1.067 302 F CB 0.808 39.828 39.000 0.032 0.000 1.265 302 F HN 0.352 nan 8.300 nan 0.000 0.517 303 P HA -0.006 nan 4.420 nan 0.000 0.240 303 P C -0.258 176.889 177.300 -0.254 0.000 1.190 303 P CA 1.193 64.175 63.100 -0.197 0.000 0.781 303 P CB 0.390 31.852 31.700 -0.396 0.000 0.931 304 H N -0.785 118.380 119.070 0.158 0.000 2.797 304 H HA 0.504 5.057 4.556 -0.005 0.000 0.362 304 H C 0.724 176.106 175.328 0.089 0.000 1.183 304 H CA -0.821 55.287 56.048 0.100 0.000 1.197 304 H CB 0.658 30.464 29.762 0.073 0.000 1.835 304 H HN -0.108 nan 8.280 nan 0.000 0.567 305 G N 0.215 109.126 108.800 0.186 0.000 2.594 305 G HA2 0.366 4.323 3.960 -0.005 0.000 0.243 305 G HA3 0.366 4.323 3.960 -0.005 0.000 0.243 305 G C -0.108 174.809 174.900 0.027 0.000 1.229 305 G CA -0.440 44.723 45.100 0.104 0.000 0.843 305 G HN 0.445 nan 8.290 nan 0.000 0.578 306 I N 1.455 122.029 120.570 0.007 0.000 2.312 306 I HA 0.198 4.365 4.170 -0.005 0.000 0.290 306 I C 0.932 177.085 176.117 0.060 0.000 1.008 306 I CA -0.496 60.762 61.300 -0.070 0.000 1.226 306 I CB 1.485 39.473 38.000 -0.019 0.000 1.371 306 I HN 0.551 nan 8.210 nan 0.000 0.468 307 S N 5.079 120.776 115.700 -0.005 0.000 2.600 307 S HA 0.151 4.618 4.470 -0.005 0.000 0.265 307 S C 1.052 175.591 174.600 -0.102 0.000 1.325 307 S CA -0.449 57.751 58.200 -0.000 0.000 1.002 307 S CB 1.301 64.467 63.200 -0.057 0.000 0.921 307 S HN 0.749 nan 8.310 nan 0.000 0.554 308 K N 0.216 120.371 120.400 -0.408 0.000 2.148 308 K HA -0.129 4.188 4.320 -0.005 0.000 0.204 308 K C 2.024 178.541 176.600 -0.139 0.000 1.050 308 K CA 1.489 57.379 56.287 -0.662 0.000 0.942 308 K CB -0.219 31.752 32.500 -0.883 0.000 0.724 308 K HN 0.766 nan 8.250 nan 0.000 0.446 309 E N -0.168 119.955 120.200 -0.128 0.000 2.047 309 E HA -0.120 4.227 4.350 -0.005 0.000 0.191 309 E C 1.586 178.191 176.600 0.008 0.000 0.987 309 E CA 1.945 58.302 56.400 -0.072 0.000 0.799 309 E CB -0.172 29.465 29.700 -0.104 0.000 0.752 309 E HN 0.201 nan 8.360 nan 0.000 0.449 310 T N 0.404 114.942 114.554 -0.026 0.000 2.720 310 T HA -0.205 4.142 4.350 -0.005 0.000 0.268 310 T C 1.812 176.546 174.700 0.055 0.000 1.037 310 T CA 1.492 63.574 62.100 -0.031 0.000 1.144 310 T CB -0.544 68.210 68.868 -0.190 0.000 0.864 310 T HN 0.351 nan 8.240 nan 0.000 0.444 311 A N 0.387 123.271 122.820 0.106 0.000 1.877 311 A HA -0.106 4.210 4.320 -0.005 0.000 0.216 311 A C 2.055 179.750 177.584 0.184 0.000 1.186 311 A CA 1.493 53.666 52.037 0.226 0.000 0.620 311 A CB -1.169 18.041 19.000 0.351 0.000 0.822 311 A HN 0.554 nan 8.150 nan 0.000 0.443 312 Y N 0.034 120.360 120.300 0.044 0.000 2.114 312 Y HA -0.225 4.322 4.550 -0.004 0.000 0.282 312 Y C 3.253 179.208 175.900 0.091 0.000 1.165 312 Y CA 1.995 60.100 58.100 0.008 0.000 1.148 312 Y CB -0.287 38.051 38.460 -0.204 0.000 0.972 312 Y HN 0.394 nan 8.280 nan 0.000 0.504 313 S N -0.443 115.387 115.700 0.217 0.000 2.345 313 S HA -0.227 4.240 4.470 -0.005 0.000 0.220 313 S C 2.019 176.726 174.600 0.178 0.000 1.031 313 S CA 1.635 59.940 58.200 0.174 0.000 0.996 313 S CB -0.297 62.977 63.200 0.123 0.000 0.882 313 S HN 0.493 nan 8.310 nan 0.000 0.445 314 E N 1.085 121.398 120.200 0.189 0.000 2.208 314 E HA -0.048 4.299 4.350 -0.005 0.000 0.193 314 E C 2.087 178.782 176.600 0.159 0.000 0.988 314 E CA 1.442 57.965 56.400 0.206 0.000 0.828 314 E CB -0.346 29.550 29.700 0.327 0.000 0.763 314 E HN 0.653 nan 8.360 nan 0.000 0.478 315 S N -0.848 114.946 115.700 0.157 0.000 2.383 315 S HA -0.115 4.352 4.470 -0.005 0.000 0.227 315 S C 2.077 176.746 174.600 0.114 0.000 1.026 315 S CA 1.076 59.346 58.200 0.116 0.000 0.981 315 S CB -0.600 62.667 63.200 0.111 0.000 0.818 315 S HN 0.125 nan 8.310 nan 0.000 0.472 316 V N 2.486 122.497 119.914 0.163 0.000 2.343 316 V HA -0.162 3.955 4.120 -0.005 0.000 0.247 316 V C 2.705 178.855 176.094 0.092 0.000 1.051 316 V CA 2.019 64.401 62.300 0.137 0.000 1.036 316 V CB -0.743 31.196 31.823 0.194 0.000 0.654 316 V HN 0.496 nan 8.190 nan 0.000 0.451 317 K N -0.205 120.253 120.400 0.098 0.000 2.057 317 K HA -0.115 4.202 4.320 -0.005 0.000 0.207 317 K C 2.098 178.728 176.600 0.050 0.000 1.049 317 K CA 1.356 57.685 56.287 0.072 0.000 0.931 317 K CB -0.288 32.258 32.500 0.078 0.000 0.714 317 K HN 0.373 nan 8.250 nan 0.000 0.440 318 L N 0.529 121.782 121.223 0.050 0.000 2.109 318 L HA -0.151 4.186 4.340 -0.005 0.000 0.207 318 L C 2.347 179.231 176.870 0.023 0.000 1.086 318 L CA 0.261 55.117 54.840 0.028 0.000 0.760 318 L CB -0.321 41.750 42.059 0.020 0.000 0.910 318 L HN 0.150 nan 8.230 nan 0.000 0.437 319 L N -0.107 121.132 121.223 0.028 0.000 2.017 319 L HA -0.241 4.096 4.340 -0.005 0.000 0.208 319 L C 2.518 179.398 176.870 0.016 0.000 1.073 319 L CA 1.794 56.644 54.840 0.017 0.000 0.745 319 L CB -0.643 41.423 42.059 0.011 0.000 0.894 319 L HN 0.240 nan 8.230 nan 0.000 0.432 320 Q N -0.561 119.254 119.800 0.024 0.000 2.077 320 Q HA -0.307 4.030 4.340 -0.005 0.000 0.206 320 Q C 2.336 178.346 176.000 0.016 0.000 0.989 320 Q CA 2.324 58.140 55.803 0.022 0.000 0.853 320 Q CB -0.205 28.551 28.738 0.029 0.000 0.907 320 Q HN 0.499 nan 8.270 nan 0.000 0.418 321 K N 0.591 121.001 120.400 0.016 0.000 2.009 321 K HA -0.182 4.135 4.320 -0.005 0.000 0.210 321 K C 1.997 178.602 176.600 0.008 0.000 1.049 321 K CA 1.379 57.672 56.287 0.010 0.000 0.929 321 K CB -0.151 32.354 32.500 0.008 0.000 0.714 321 K HN 0.162 nan 8.250 nan 0.000 0.440 322 I N 0.928 121.503 120.570 0.008 0.000 2.118 322 I HA -0.325 3.842 4.170 -0.005 0.000 0.241 322 I C 2.094 178.213 176.117 0.003 0.000 1.070 322 I CA 0.916 62.220 61.300 0.005 0.000 1.327 322 I CB -0.320 37.683 38.000 0.004 0.000 1.034 322 I HN 0.210 nan 8.210 nan 0.000 0.405 323 L N 0.508 121.733 121.223 0.004 0.000 2.079 323 L HA -0.214 4.123 4.340 -0.005 0.000 0.210 323 L C 2.400 179.273 176.870 0.003 0.000 1.081 323 L CA 1.779 56.620 54.840 0.003 0.000 0.752 323 L CB -1.092 40.969 42.059 0.004 0.000 0.896 323 L HN 0.291 nan 8.230 nan 0.000 0.433 324 E N -0.910 119.293 120.200 0.005 0.000 2.076 324 E HA -0.139 4.208 4.350 -0.005 0.000 0.190 324 E C 1.936 178.538 176.600 0.003 0.000 0.979 324 E CA 0.850 57.253 56.400 0.005 0.000 0.807 324 E CB 0.035 29.738 29.700 0.006 0.000 0.761 324 E HN 0.549 nan 8.360 nan 0.000 0.454 325 E N 0.367 120.568 120.200 0.003 0.000 2.285 325 E HA -0.040 4.307 4.350 -0.005 0.000 0.194 325 E C 0.298 176.898 176.600 0.000 0.000 0.997 325 E CA 0.386 56.787 56.400 0.001 0.000 0.845 325 E CB 0.302 30.003 29.700 0.002 0.000 0.782 325 E HN 0.080 nan 8.360 nan 0.000 0.491 326 D N 0.045 120.445 120.400 -0.000 0.000 2.646 326 D HA 0.063 4.700 4.640 -0.005 0.000 0.245 326 D C -0.182 176.117 176.300 -0.002 0.000 1.099 326 D CA -0.193 53.806 54.000 -0.002 0.000 0.849 326 D CB 1.672 42.471 40.800 -0.002 0.000 1.448 326 D HN -0.157 nan 8.370 nan 0.000 0.489 327 E N 1.550 121.749 120.200 -0.002 0.000 2.447 327 E HA 0.144 4.491 4.350 -0.005 0.000 0.195 327 E C 0.400 176.998 176.600 -0.003 0.000 1.028 327 E CA 0.128 56.527 56.400 -0.002 0.000 0.876 327 E CB 0.179 29.878 29.700 -0.002 0.000 0.885 327 E HN 0.197 nan 8.360 nan 0.000 0.500 328 R N 1.331 121.828 120.500 -0.005 0.000 2.577 328 R HA 0.300 4.637 4.340 -0.005 0.000 0.269 328 R C 0.195 176.490 176.300 -0.008 0.000 1.084 328 R CA -0.523 55.573 56.100 -0.006 0.000 1.163 328 R CB 0.688 30.983 30.300 -0.007 0.000 1.100 328 R HN -0.035 nan 8.270 nan 0.000 0.547 329 K N 1.191 121.585 120.400 -0.009 0.000 2.219 329 K HA 0.177 4.494 4.320 -0.005 0.000 0.258 329 K C 0.102 176.691 176.600 -0.019 0.000 1.008 329 K CA 0.018 56.297 56.287 -0.013 0.000 0.928 329 K CB 0.529 33.022 32.500 -0.013 0.000 0.983 329 K HN 0.361 nan 8.250 nan 0.000 0.484 330 I N 1.698 122.252 120.570 -0.027 0.000 2.385 330 I HA 0.185 4.352 4.170 -0.005 0.000 0.294 330 I C 1.449 177.532 176.117 -0.058 0.000 0.988 330 I CA -0.154 61.123 61.300 -0.039 0.000 1.265 330 I CB 1.549 39.523 38.000 -0.042 0.000 1.388 330 I HN 0.686 nan 8.210 nan 0.000 0.480 331 R N 5.055 125.519 120.500 -0.059 0.000 2.191 331 R HA 0.328 4.665 4.340 -0.005 0.000 0.196 331 R C 0.132 176.369 176.300 -0.105 0.000 0.991 331 R CA 0.199 56.256 56.100 -0.072 0.000 1.075 331 R CB 0.617 30.893 30.300 -0.039 0.000 1.040 331 R HN 0.560 nan 8.270 nan 0.000 0.526 332 R N -0.040 120.410 120.500 -0.083 0.000 2.725 332 R HA 0.461 4.798 4.340 -0.005 0.000 0.277 332 R C -1.685 174.576 176.300 -0.064 0.000 0.987 332 R CA -0.933 55.115 56.100 -0.086 0.000 0.901 332 R CB 2.257 32.528 30.300 -0.049 0.000 1.207 332 R HN 0.047 nan 8.270 nan 0.000 0.463 333 I N 0.204 120.741 120.570 -0.055 0.000 2.722 333 I HA 0.735 4.902 4.170 -0.005 0.000 0.295 333 I C -0.891 175.230 176.117 0.007 0.000 1.161 333 I CA -0.070 61.215 61.300 -0.024 0.000 1.032 333 I CB 2.423 40.409 38.000 -0.024 0.000 1.244 333 I HN 0.753 nan 8.210 nan 0.000 0.421 334 G N 5.083 113.887 108.800 0.007 0.000 2.608 334 G HA2 0.672 4.628 3.960 -0.005 0.000 0.291 334 G HA3 0.672 4.628 3.960 -0.005 0.000 0.291 334 G C -1.820 173.073 174.900 -0.012 0.000 1.425 334 G CA -0.106 45.003 45.100 0.014 0.000 0.787 334 G HN 1.144 nan 8.290 nan 0.000 0.484 335 V N -2.381 117.513 119.914 -0.034 0.000 3.040 335 V HA 0.973 5.090 4.120 -0.005 0.000 0.312 335 V C -0.623 175.362 176.094 -0.182 0.000 1.115 335 V CA -1.281 60.934 62.300 -0.141 0.000 0.998 335 V CB 2.000 33.686 31.823 -0.227 0.000 1.042 335 V HN 1.119 nan 8.190 nan 0.000 0.433 336 R N 1.623 121.949 120.500 -0.289 0.000 2.604 336 R HA 0.715 5.052 4.340 -0.005 0.000 0.281 336 R C -2.226 173.887 176.300 -0.311 0.000 1.020 336 R CA -0.510 55.475 56.100 -0.193 0.000 0.899 336 R CB 2.014 32.288 30.300 -0.045 0.000 1.205 336 R HN 0.717 nan 8.270 nan 0.000 0.450 337 F N 1.928 121.962 119.950 0.140 0.000 2.480 337 F HA 0.586 5.111 4.527 -0.004 0.000 0.329 337 F C 0.351 176.142 175.800 -0.015 0.000 1.091 337 F CA -0.194 57.882 58.000 0.126 0.000 0.972 337 F CB 2.328 41.442 39.000 0.191 0.000 1.150 337 F HN 0.680 nan 8.300 nan 0.000 0.467 338 S N 0.479 116.176 115.700 -0.005 0.000 2.776 338 S HA 0.605 5.072 4.470 -0.005 0.000 0.292 338 S C -1.217 173.092 174.600 -0.485 0.000 1.187 338 S CA -1.255 56.683 58.200 -0.437 0.000 0.834 338 S CB 1.811 64.905 63.200 -0.177 0.000 1.199 338 S HN 0.602 nan 8.310 nan 0.000 0.514 339 K N 0.452 120.539 120.400 -0.521 0.000 3.898 339 K HA -0.125 4.192 4.320 -0.005 0.000 0.282 339 K C -1.349 175.151 176.600 -0.167 0.000 1.014 339 K CA 0.390 56.527 56.287 -0.250 0.000 0.848 339 K CB -1.990 30.468 32.500 -0.071 0.000 1.469 339 K HN 0.473 nan 8.250 nan 0.000 0.446 340 F N 1.026 121.004 119.950 0.047 0.000 2.418 340 F HA 0.330 4.854 4.527 -0.005 0.000 0.341 340 F C 1.878 177.691 175.800 0.021 0.000 1.120 340 F CA -0.930 57.083 58.000 0.022 0.000 1.232 340 F CB 0.350 39.352 39.000 0.003 0.000 1.175 340 F HN 0.062 nan 8.300 nan 0.000 0.569 341 I N 0.000 120.702 120.570 0.219 0.000 2.984 341 I HA 0.000 4.167 4.170 -0.005 0.000 0.288 341 I CA 0.000 61.376 61.300 0.126 0.000 1.566 341 I CB 0.000 38.057 38.000 0.095 0.000 1.214 341 I HN 0.000 nan 8.210 nan 0.000 0.494