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 3dxk_1_C DATA FIRST_RESID 2 DATA SEQUENCE AYHSFLVEPI SCHAWNKDRT QIAICPNNHE VHIYEKSGNK WVQVHELKEH DATA SEQUENCE NGQVTGIDWA PDSNRIVTCG TDRNAYVWTL KGRTWKPTLV ILRINRAARC DATA SEQUENCE VRWAPNEKKF AVGSGSRVIS ICYFEQENDW WVCKHIKKPI RSTVLSLDWH DATA SEQUENCE PNSVLLAAGS CDFKCRIFSA YIKEVEERPA PTPWGSKMPF GELMFESSXX DATA SEQUENCE CGWVHGVCFS ANGSRVAWVS HDSTVCLADA DKKMAVATLA SETLPLLAVT DATA SEQUENCE FITESSLVAA GHDCFPVLFT YDSAAGKLSF GGRLDVPXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXAGL DSLHKNSVSQ ISVLSGGKAK CSQFCTTGMD DATA SEQUENCE GGMSIWDVRS LESALKDLKI V VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.450 177.584 -0.223 0.000 1.274 2 A CA 0.000 51.888 52.037 -0.248 0.000 0.836 2 A CB 0.000 18.897 19.000 -0.172 0.000 0.831 3 Y N 2.155 122.288 120.300 -0.278 0.000 2.361 3 Y HA 0.756 5.307 4.550 0.002 0.000 0.332 3 Y C -0.171 175.659 175.900 -0.117 0.000 1.101 3 Y CA -0.212 57.738 58.100 -0.250 0.000 1.137 3 Y CB 1.195 39.471 38.460 -0.305 0.000 1.207 3 Y HN 0.835 nan 8.280 nan 0.000 0.463 4 H N 2.274 120.837 119.070 -0.845 0.000 2.806 4 H HA 0.459 5.016 4.556 0.002 0.000 0.367 4 H C -1.552 173.150 175.328 -1.044 0.000 1.136 4 H CA -0.663 54.949 56.048 -0.726 0.000 1.178 4 H CB 1.928 31.303 29.762 -0.645 0.000 1.718 4 H HN 0.522 nan 8.280 nan 0.000 0.540 5 S N 4.748 119.564 115.700 -1.474 0.000 2.520 5 S HA 0.239 4.710 4.470 0.002 0.000 0.324 5 S C 0.106 174.108 174.600 -0.997 0.000 1.069 5 S CA -0.605 57.037 58.200 -0.931 0.000 1.121 5 S CB -0.245 62.755 63.200 -0.333 0.000 0.971 5 S HN 0.600 nan 8.310 nan 0.000 0.463 6 F N 4.754 124.377 119.950 -0.545 0.000 2.512 6 F HA 0.317 4.845 4.527 0.002 0.000 0.296 6 F C 0.835 176.522 175.800 -0.188 0.000 1.110 6 F CA 0.207 57.979 58.000 -0.381 0.000 1.446 6 F CB 0.229 38.956 39.000 -0.455 0.000 1.092 6 F HN 0.598 nan 8.300 nan 0.000 0.554 7 L N -4.609 116.618 121.223 0.007 0.000 3.119 7 L HA 0.370 4.711 4.340 0.002 0.000 0.283 7 L C 0.111 176.988 176.870 0.012 0.000 1.028 7 L CA -0.995 53.861 54.840 0.025 0.000 0.975 7 L CB 1.369 43.457 42.059 0.048 0.000 1.543 7 L HN -0.333 nan 8.230 nan 0.000 0.390 8 V N -3.409 116.517 119.914 0.021 0.000 3.650 8 V HA 0.386 4.507 4.120 0.002 0.000 0.271 8 V C 0.716 176.827 176.094 0.029 0.000 1.281 8 V CA 0.185 62.502 62.300 0.027 0.000 1.120 8 V CB -0.576 31.261 31.823 0.024 0.000 0.856 8 V HN 0.720 nan 8.190 nan 0.000 0.443 9 E N 0.924 121.137 120.200 0.020 0.000 2.284 9 E HA 0.419 4.770 4.350 0.002 0.000 0.255 9 E C -2.642 173.966 176.600 0.014 0.000 1.052 9 E CA -2.428 53.980 56.400 0.013 0.000 0.904 9 E CB 0.854 30.553 29.700 -0.002 0.000 1.217 9 E HN 0.170 nan 8.360 nan 0.000 0.438 10 P HA 0.051 nan 4.420 nan 0.000 0.269 10 P C -0.723 176.568 177.300 -0.014 0.000 1.215 10 P CA 0.412 63.515 63.100 0.004 0.000 0.780 10 P CB 0.417 32.115 31.700 -0.004 0.000 0.898 11 I N 1.942 122.508 120.570 -0.008 0.000 2.306 11 I HA 0.069 4.240 4.170 0.002 0.000 0.288 11 I C 1.262 177.363 176.117 -0.027 0.000 1.036 11 I CA 0.110 61.391 61.300 -0.031 0.000 1.221 11 I CB 0.743 38.736 38.000 -0.012 0.000 1.385 11 I HN 0.332 nan 8.210 nan 0.000 0.472 12 S N 4.319 119.987 115.700 -0.052 0.000 2.370 12 S HA -0.123 4.348 4.470 0.002 0.000 0.226 12 S C 0.512 175.081 174.600 -0.051 0.000 1.033 12 S CA 0.845 59.013 58.200 -0.054 0.000 1.011 12 S CB -0.191 62.965 63.200 -0.073 0.000 0.852 12 S HN 0.852 nan 8.310 nan 0.000 0.457 13 C N 0.112 119.376 119.300 -0.059 0.000 3.303 13 C HA 0.731 5.192 4.460 0.002 0.000 0.340 13 C C -0.793 174.167 174.990 -0.051 0.000 1.274 13 C CA -1.271 57.704 59.018 -0.072 0.000 1.234 13 C CB 1.149 28.826 27.740 -0.104 0.000 1.532 13 C HN 0.662 nan 8.230 nan 0.000 0.483 14 H N 0.497 119.535 119.070 -0.054 0.000 2.949 14 H HA 0.887 5.444 4.556 0.002 0.000 0.356 14 H C -1.095 174.230 175.328 -0.004 0.000 1.212 14 H CA -0.330 55.660 56.048 -0.096 0.000 1.136 14 H CB 1.822 31.498 29.762 -0.143 0.000 1.869 14 H HN 1.753 nan 8.280 nan 0.000 0.556 15 A N 1.222 124.143 122.820 0.168 0.000 2.512 15 A HA 0.427 4.748 4.320 0.002 0.000 0.294 15 A C -2.189 175.626 177.584 0.385 0.000 1.054 15 A CA -0.763 51.458 52.037 0.307 0.000 0.756 15 A CB 0.784 19.940 19.000 0.260 0.000 1.293 15 A HN 0.582 nan 8.150 nan 0.000 0.395 16 W N 2.044 123.562 121.300 0.363 0.000 2.448 16 W HA 0.517 5.178 4.660 0.002 0.000 0.339 16 W C 0.716 177.167 176.519 -0.113 0.000 1.124 16 W CA -0.005 57.441 57.345 0.169 0.000 1.262 16 W CB 1.207 30.743 29.460 0.127 0.000 1.251 16 W HN 0.893 nan 8.180 nan 0.000 0.597 17 N N 0.750 119.224 118.700 -0.377 0.000 2.366 17 N HA 0.134 4.875 4.740 0.002 0.000 0.277 17 N C 0.911 176.217 175.510 -0.339 0.000 1.275 17 N CA -0.365 52.056 53.050 -1.048 0.000 0.964 17 N CB 0.321 37.961 38.487 -1.412 0.000 1.167 17 N HN 0.503 nan 8.380 nan 0.000 0.568 18 K N -0.897 119.318 120.400 -0.308 0.000 2.001 18 K HA -0.180 4.141 4.320 0.002 0.000 0.214 18 K C 0.247 176.808 176.600 -0.065 0.000 1.050 18 K CA 1.894 58.112 56.287 -0.114 0.000 0.934 18 K CB -0.286 32.166 32.500 -0.079 0.000 0.718 18 K HN 0.518 nan 8.250 nan 0.000 0.443 19 D N 0.490 120.851 120.400 -0.064 0.000 2.363 19 D HA -0.044 4.597 4.640 0.002 0.000 0.226 19 D C -0.172 176.124 176.300 -0.006 0.000 1.020 19 D CA 0.347 54.331 54.000 -0.027 0.000 0.892 19 D CB 0.200 40.993 40.800 -0.013 0.000 0.900 19 D HN 0.172 nan 8.370 nan 0.000 0.531 20 R N -0.620 119.894 120.500 0.025 0.000 3.422 20 R HA -0.135 4.206 4.340 0.002 0.000 0.267 20 R C 0.743 177.205 176.300 0.270 0.000 1.074 20 R CA 0.405 56.575 56.100 0.116 0.000 0.718 20 R CB -3.430 26.743 30.300 -0.211 0.000 1.157 20 R HN 0.151 nan 8.270 nan 0.000 0.440 21 T N -0.535 114.159 114.554 0.233 0.000 3.015 21 T HA 0.112 4.463 4.350 0.002 0.000 0.250 21 T C 0.512 175.405 174.700 0.321 0.000 1.057 21 T CA 0.719 62.948 62.100 0.214 0.000 1.066 21 T CB 0.433 69.361 68.868 0.099 0.000 0.959 21 T HN 0.322 nan 8.240 nan 0.000 0.488 22 Q N 0.260 120.254 119.800 0.324 0.000 2.379 22 Q HA 0.627 4.968 4.340 0.002 0.000 0.278 22 Q C -1.542 174.558 176.000 0.167 0.000 1.068 22 Q CA -0.640 55.349 55.803 0.311 0.000 0.816 22 Q CB 3.193 32.099 28.738 0.280 0.000 1.387 22 Q HN 0.250 nan 8.270 nan 0.000 0.413 23 I N 0.483 121.030 120.570 -0.038 0.000 2.498 23 I HA 0.726 4.897 4.170 0.002 0.000 0.290 23 I C -1.456 174.561 176.117 -0.167 0.000 1.032 23 I CA -0.715 60.299 61.300 -0.477 0.000 1.073 23 I CB 1.507 38.679 38.000 -1.381 0.000 1.251 23 I HN 0.782 nan 8.210 nan 0.000 0.426 24 A N 8.613 131.401 122.820 -0.054 0.000 2.276 24 A HA 0.755 5.076 4.320 0.002 0.000 0.316 24 A C -0.633 176.834 177.584 -0.194 0.000 1.229 24 A CA -0.578 51.381 52.037 -0.129 0.000 0.851 24 A CB 0.544 19.403 19.000 -0.234 0.000 1.165 24 A HN 0.753 nan 8.150 nan 0.000 0.513 25 I N -0.500 119.936 120.570 -0.223 0.000 2.785 25 I HA 0.719 4.890 4.170 0.002 0.000 0.302 25 I C -0.696 175.300 176.117 -0.202 0.000 1.069 25 I CA -0.901 60.261 61.300 -0.230 0.000 1.045 25 I CB 1.961 39.730 38.000 -0.385 0.000 1.236 25 I HN 0.507 nan 8.210 nan 0.000 0.429 26 C N 6.459 125.649 119.300 -0.183 0.000 2.271 26 C HA 0.605 5.066 4.460 0.002 0.000 0.323 26 C C -2.245 172.638 174.990 -0.178 0.000 1.245 26 C CA -1.674 57.230 59.018 -0.190 0.000 1.548 26 C CB 0.846 28.493 27.740 -0.154 0.000 2.214 26 C HN 0.682 nan 8.230 nan 0.000 0.477 27 P HA 0.165 nan 4.420 nan 0.000 0.219 27 P C -0.163 177.065 177.300 -0.119 0.000 1.832 27 P CA 0.308 63.306 63.100 -0.169 0.000 1.014 27 P CB -0.372 31.201 31.700 -0.211 0.000 1.939 28 N N 0.920 119.568 118.700 -0.086 0.000 2.714 28 N HA -0.189 4.552 4.740 0.002 0.000 0.252 28 N C -0.409 175.069 175.510 -0.053 0.000 1.014 28 N CA 0.783 53.800 53.050 -0.054 0.000 0.735 28 N CB -1.173 37.289 38.487 -0.040 0.000 0.924 28 N HN 0.450 nan 8.380 nan 0.000 0.540 29 N N -1.390 117.276 118.700 -0.056 0.000 2.761 29 N HA 0.266 5.007 4.740 0.002 0.000 0.283 29 N C 0.013 175.588 175.510 0.108 0.000 1.377 29 N CA -0.388 52.639 53.050 -0.038 0.000 0.791 29 N CB 0.675 39.084 38.487 -0.130 0.000 1.540 29 N HN 0.120 nan 8.380 nan 0.000 0.539 30 H N -0.009 119.031 119.070 -0.049 0.000 2.575 30 H HA 0.349 4.906 4.556 0.002 0.000 0.267 30 H C -0.338 174.994 175.328 0.007 0.000 0.966 30 H CA 0.373 56.417 56.048 -0.008 0.000 1.165 30 H CB 0.501 30.280 29.762 0.029 0.000 1.433 30 H HN 0.407 nan 8.280 nan 0.000 0.544 31 E N -0.278 119.967 120.200 0.075 0.000 2.232 31 E HA 0.497 4.848 4.350 0.002 0.000 0.264 31 E C -0.761 175.784 176.600 -0.091 0.000 0.973 31 E CA -0.896 55.517 56.400 0.022 0.000 0.849 31 E CB 2.851 32.590 29.700 0.066 0.000 1.198 31 E HN -0.187 nan 8.360 nan 0.000 0.407 32 V N 2.215 122.079 119.914 -0.083 0.000 2.487 32 V HA 0.242 4.363 4.120 0.002 0.000 0.298 32 V C -1.142 174.960 176.094 0.014 0.000 1.028 32 V CA -0.767 61.431 62.300 -0.169 0.000 0.860 32 V CB 1.251 32.856 31.823 -0.363 0.000 0.991 32 V HN 0.586 nan 8.190 nan 0.000 0.427 33 H N 4.498 123.440 119.070 -0.213 0.000 2.481 33 H HA 0.602 5.159 4.556 0.002 0.000 0.333 33 H C -0.341 174.872 175.328 -0.192 0.000 1.066 33 H CA -0.803 55.130 56.048 -0.191 0.000 1.209 33 H CB 1.440 31.159 29.762 -0.070 0.000 1.445 33 H HN 0.474 nan 8.280 nan 0.000 0.488 34 I N 4.151 124.641 120.570 -0.134 0.000 2.336 34 I HA 0.206 4.377 4.170 0.002 0.000 0.292 34 I C -0.662 175.403 176.117 -0.087 0.000 0.991 34 I CA -0.647 60.624 61.300 -0.048 0.000 1.227 34 I CB 0.688 38.706 38.000 0.029 0.000 1.366 34 I HN 0.392 nan 8.210 nan 0.000 0.466 35 Y N 4.196 124.492 120.300 -0.007 0.000 2.429 35 Y HA 0.474 5.025 4.550 0.002 0.000 0.342 35 Y C 0.066 176.194 175.900 0.380 0.000 1.004 35 Y CA -0.688 57.508 58.100 0.159 0.000 1.075 35 Y CB 1.859 40.394 38.460 0.124 0.000 1.214 35 Y HN 0.500 nan 8.280 nan 0.000 0.455 36 E N 2.222 122.748 120.200 0.542 0.000 2.288 36 E HA 0.415 4.766 4.350 0.002 0.000 0.268 36 E C -1.434 175.276 176.600 0.183 0.000 0.885 36 E CA -0.972 55.658 56.400 0.384 0.000 0.767 36 E CB 1.380 31.196 29.700 0.194 0.000 1.220 36 E HN 0.524 nan 8.360 nan 0.000 0.427 37 K N 1.238 121.504 120.400 -0.224 0.000 2.143 37 K HA 0.305 4.627 4.320 0.002 0.000 0.272 37 K C -0.985 175.453 176.600 -0.271 0.000 1.001 37 K CA -0.339 55.593 56.287 -0.591 0.000 0.915 37 K CB 1.607 33.522 32.500 -0.976 0.000 1.047 37 K HN 0.235 nan 8.250 nan 0.000 0.458 38 S N 1.754 117.312 115.700 -0.237 0.000 2.745 38 S HA 0.486 4.957 4.470 0.002 0.000 0.283 38 S C 0.243 174.753 174.600 -0.149 0.000 1.170 38 S CA 0.343 58.463 58.200 -0.135 0.000 1.119 38 S CB 0.473 63.630 63.200 -0.070 0.000 1.035 38 S HN 0.963 nan 8.310 nan 0.000 0.483 39 G N 5.359 114.074 108.800 -0.141 0.000 2.557 39 G HA2 -0.288 3.673 3.960 0.002 0.000 0.292 39 G HA3 -0.288 3.673 3.960 0.002 0.000 0.292 39 G C 0.039 174.832 174.900 -0.178 0.000 1.162 39 G CA 0.527 45.552 45.100 -0.126 0.000 0.964 39 G HN 0.676 nan 8.290 nan 0.000 0.541 40 N N 1.410 120.011 118.700 -0.164 0.000 2.480 40 N HA 0.387 5.128 4.740 0.002 0.000 0.281 40 N C -0.585 174.798 175.510 -0.211 0.000 1.381 40 N CA -0.073 52.861 53.050 -0.194 0.000 0.903 40 N CB 0.814 39.231 38.487 -0.117 0.000 1.274 40 N HN 0.340 nan 8.380 nan 0.000 0.505 41 K N -0.427 119.816 120.400 -0.262 0.000 2.435 41 K HA 0.394 4.715 4.320 0.002 0.000 0.251 41 K C -1.106 175.316 176.600 -0.296 0.000 0.954 41 K CA -0.453 55.722 56.287 -0.186 0.000 0.820 41 K CB 1.684 34.151 32.500 -0.055 0.000 1.292 41 K HN 0.025 nan 8.250 nan 0.000 0.436 42 W N 0.677 121.943 121.300 -0.057 0.000 2.496 42 W HA 0.508 5.169 4.660 0.001 0.000 0.327 42 W C -0.309 176.342 176.519 0.221 0.000 1.086 42 W CA -0.637 56.754 57.345 0.076 0.000 1.222 42 W CB 1.581 31.043 29.460 0.004 0.000 1.304 42 W HN 0.016 nan 8.180 nan 0.000 0.547 43 V N 2.758 122.965 119.914 0.488 0.000 2.577 43 V HA 0.202 4.323 4.120 0.002 0.000 0.303 43 V C -0.246 175.922 176.094 0.125 0.000 1.042 43 V CA -1.309 61.156 62.300 0.274 0.000 0.872 43 V CB 1.494 33.383 31.823 0.110 0.000 0.998 43 V HN 0.500 nan 8.190 nan 0.000 0.423 44 Q N 2.120 121.836 119.800 -0.141 0.000 2.289 44 Q HA 0.253 4.594 4.340 0.002 0.000 0.273 44 Q C 0.635 176.444 176.000 -0.318 0.000 1.029 44 Q CA 0.127 55.584 55.803 -0.577 0.000 0.896 44 Q CB 1.419 29.753 28.738 -0.673 0.000 1.182 44 Q HN 0.868 nan 8.270 nan 0.000 0.385 45 V N 0.748 120.470 119.914 -0.319 0.000 3.570 45 V HA 0.335 4.456 4.120 0.002 0.000 0.257 45 V C 0.068 175.825 176.094 -0.562 0.000 1.272 45 V CA 0.107 62.190 62.300 -0.363 0.000 1.079 45 V CB 0.422 32.059 31.823 -0.310 0.000 0.829 45 V HN 0.700 nan 8.190 nan 0.000 0.454 46 H N 0.494 119.480 119.070 -0.140 0.000 2.930 46 H HA 0.684 5.241 4.556 0.002 0.000 0.371 46 H C -1.422 173.750 175.328 -0.260 0.000 1.169 46 H CA -0.398 55.580 56.048 -0.117 0.000 1.157 46 H CB 2.506 32.255 29.762 -0.022 0.000 1.789 46 H HN 0.405 nan 8.280 nan 0.000 0.547 47 E N 2.441 122.604 120.200 -0.062 0.000 2.220 47 E HA 0.256 4.607 4.350 0.002 0.000 0.256 47 E C -1.104 175.431 176.600 -0.107 0.000 0.881 47 E CA -0.791 55.517 56.400 -0.155 0.000 0.766 47 E CB 0.980 30.573 29.700 -0.178 0.000 1.187 47 E HN 0.207 nan 8.360 nan 0.000 0.419 48 L N 5.031 126.113 121.223 -0.234 0.000 2.302 48 L HA 0.292 4.633 4.340 0.002 0.000 0.285 48 L C -0.320 176.490 176.870 -0.100 0.000 1.090 48 L CA 0.141 54.726 54.840 -0.425 0.000 0.866 48 L CB 0.508 41.843 42.059 -1.208 0.000 1.244 48 L HN 0.293 nan 8.230 nan 0.000 0.435 49 K N 3.152 123.608 120.400 0.093 0.000 2.404 49 K HA 0.378 4.699 4.320 0.002 0.000 0.257 49 K C 0.182 176.870 176.600 0.145 0.000 1.026 49 K CA -0.224 56.143 56.287 0.133 0.000 0.951 49 K CB 1.944 34.502 32.500 0.097 0.000 1.203 49 K HN 0.332 nan 8.250 nan 0.000 0.446 50 E N 0.389 120.649 120.200 0.101 0.000 2.820 50 E HA 0.039 4.390 4.350 0.002 0.000 0.210 50 E C -0.368 176.123 176.600 -0.182 0.000 1.005 50 E CA 0.162 56.455 56.400 -0.179 0.000 1.678 50 E CB 0.369 29.688 29.700 -0.634 0.000 2.013 50 E HN 0.477 nan 8.360 nan 0.000 1.011 51 H N 1.019 120.066 119.070 -0.038 0.000 2.928 51 H HA 0.043 4.600 4.556 0.002 0.000 0.338 51 H C 0.233 175.534 175.328 -0.044 0.000 1.047 51 H CA 0.914 56.985 56.048 0.039 0.000 1.435 51 H CB 1.037 30.829 29.762 0.051 0.000 1.428 51 H HN 0.130 nan 8.280 nan 0.000 0.590 52 N N 1.469 120.202 118.700 0.054 0.000 2.336 52 N HA 0.059 4.800 4.740 0.002 0.000 0.189 52 N C 0.302 175.575 175.510 -0.395 0.000 1.113 52 N CA 0.133 53.145 53.050 -0.063 0.000 0.858 52 N CB 0.639 39.133 38.487 0.012 0.000 0.970 52 N HN 0.697 nan 8.380 nan 0.000 0.471 53 G N -1.075 107.431 108.800 -0.490 0.000 2.818 53 G HA2 0.298 4.259 3.960 0.002 0.000 0.286 53 G HA3 0.298 4.259 3.960 0.002 0.000 0.286 53 G C -1.312 173.228 174.900 -0.599 0.000 1.364 53 G CA -0.616 44.102 45.100 -0.637 0.000 0.938 53 G HN 0.162 nan 8.290 nan 0.000 0.490 54 Q N -0.225 119.429 119.800 -0.243 0.000 2.274 54 Q HA 0.262 4.603 4.340 0.002 0.000 0.280 54 Q C 0.133 176.035 176.000 -0.164 0.000 1.047 54 Q CA -0.145 55.634 55.803 -0.040 0.000 0.907 54 Q CB 0.932 29.684 28.738 0.024 0.000 1.171 54 Q HN 0.258 nan 8.270 nan 0.000 0.381 55 V N 3.413 123.214 119.914 -0.188 0.000 2.637 55 V HA 0.007 4.128 4.120 0.002 0.000 0.296 55 V C 1.244 177.221 176.094 -0.195 0.000 1.046 55 V CA 0.987 63.104 62.300 -0.304 0.000 1.066 55 V CB 1.160 32.816 31.823 -0.280 0.000 0.968 55 V HN 1.078 nan 8.190 nan 0.000 0.483 56 T N 0.181 114.618 114.554 -0.195 0.000 2.975 56 T HA 0.390 4.741 4.350 0.002 0.000 0.261 56 T C 0.515 175.146 174.700 -0.116 0.000 0.984 56 T CA 0.429 62.450 62.100 -0.132 0.000 0.911 56 T CB 0.602 69.402 68.868 -0.113 0.000 1.127 56 T HN 0.965 nan 8.240 nan 0.000 0.514 57 G N 0.755 109.476 108.800 -0.131 0.000 2.753 57 G HA2 0.580 4.541 3.960 0.002 0.000 0.297 57 G HA3 0.580 4.541 3.960 0.002 0.000 0.297 57 G C -1.682 173.152 174.900 -0.111 0.000 1.430 57 G CA -0.560 44.477 45.100 -0.106 0.000 1.040 57 G HN 0.294 nan 8.290 nan 0.000 0.530 58 I N 0.743 121.257 120.570 -0.094 0.000 2.647 58 I HA 0.726 4.897 4.170 0.002 0.000 0.295 58 I C -1.193 174.920 176.117 -0.005 0.000 1.078 58 I CA -0.955 60.294 61.300 -0.086 0.000 1.048 58 I CB 1.994 39.925 38.000 -0.115 0.000 1.239 58 I HN 0.743 nan 8.210 nan 0.000 0.421 59 D N 2.026 122.455 120.400 0.047 0.000 2.990 59 D HA 0.391 5.032 4.640 0.002 0.000 0.227 59 D C -1.794 174.796 176.300 0.483 0.000 1.249 59 D CA -0.221 53.938 54.000 0.267 0.000 0.891 59 D CB 1.862 42.829 40.800 0.278 0.000 1.647 59 D HN 0.555 nan 8.370 nan 0.000 0.530 60 W N 3.833 125.333 121.300 0.333 0.000 2.376 60 W HA 0.684 5.345 4.660 0.002 0.000 0.312 60 W C -0.897 175.680 176.519 0.098 0.000 1.060 60 W CA -1.303 56.182 57.345 0.235 0.000 1.221 60 W CB 1.218 30.769 29.460 0.152 0.000 1.281 60 W HN 0.493 nan 8.180 nan 0.000 0.456 61 A N 9.683 132.574 122.820 0.118 0.000 2.376 61 A HA 0.298 4.619 4.320 0.002 0.000 0.298 61 A C -1.031 176.565 177.584 0.021 0.000 1.271 61 A CA -1.083 50.748 52.037 -0.343 0.000 0.926 61 A CB 0.239 18.504 19.000 -1.225 0.000 1.141 61 A HN 0.479 nan 8.150 nan 0.000 0.539 62 P HA -0.252 nan 4.420 nan 0.000 0.216 62 P C 0.315 177.615 177.300 -0.000 0.000 1.167 62 P CA 1.874 64.973 63.100 -0.002 0.000 0.914 62 P CB 0.263 31.969 31.700 0.009 0.000 0.793 63 D N -0.155 120.238 120.400 -0.012 0.000 2.106 63 D HA -0.093 4.548 4.640 0.002 0.000 0.203 63 D C 2.277 178.583 176.300 0.010 0.000 0.977 63 D CA 1.911 55.909 54.000 -0.003 0.000 0.844 63 D CB -1.064 39.730 40.800 -0.011 0.000 1.002 63 D HN 0.287 nan 8.370 nan 0.000 0.461 64 S N 0.192 115.877 115.700 -0.024 0.000 2.507 64 S HA -0.168 4.303 4.470 0.002 0.000 0.235 64 S C 0.953 175.604 174.600 0.085 0.000 0.988 64 S CA 0.604 58.802 58.200 -0.004 0.000 0.944 64 S CB -0.572 62.586 63.200 -0.071 0.000 0.762 64 S HN 0.361 nan 8.310 nan 0.000 0.526 65 N N 1.021 119.818 118.700 0.161 0.000 2.740 65 N HA -0.181 4.560 4.740 0.002 0.000 0.248 65 N C -0.979 174.867 175.510 0.560 0.000 1.062 65 N CA 0.322 53.633 53.050 0.434 0.000 0.704 65 N CB -0.644 38.062 38.487 0.364 0.000 0.968 65 N HN 0.609 nan 8.380 nan 0.000 0.547 66 R N 0.508 121.209 120.500 0.334 0.000 2.514 66 R HA 0.564 4.905 4.340 0.002 0.000 0.301 66 R C -0.005 176.459 176.300 0.272 0.000 0.962 66 R CA -0.563 55.752 56.100 0.358 0.000 0.882 66 R CB 1.313 31.791 30.300 0.296 0.000 1.143 66 R HN 0.156 nan 8.270 nan 0.000 0.452 67 I N 2.591 123.242 120.570 0.134 0.000 2.336 67 I HA 0.264 4.435 4.170 0.002 0.000 0.292 67 I C -0.368 175.883 176.117 0.223 0.000 0.991 67 I CA -0.885 60.343 61.300 -0.119 0.000 1.227 67 I CB 1.872 39.347 38.000 -0.876 0.000 1.366 67 I HN 0.222 nan 8.210 nan 0.000 0.466 68 V N 6.559 126.551 119.914 0.130 0.000 2.459 68 V HA 0.660 4.782 4.120 0.002 0.000 0.295 68 V C -0.043 175.960 176.094 -0.151 0.000 1.029 68 V CA 0.045 62.201 62.300 -0.241 0.000 0.874 68 V CB 2.020 33.148 31.823 -1.157 0.000 0.985 68 V HN 0.906 nan 8.190 nan 0.000 0.438 69 T N 3.466 118.041 114.554 0.035 0.000 2.907 69 T HA 0.757 5.108 4.350 0.002 0.000 0.292 69 T C -0.496 174.310 174.700 0.176 0.000 1.043 69 T CA -0.471 61.710 62.100 0.135 0.000 1.003 69 T CB 1.309 70.417 68.868 0.400 0.000 1.084 69 T HN 1.361 nan 8.240 nan 0.000 0.483 70 C N 0.054 119.364 119.300 0.016 0.000 2.888 70 C HA 1.065 5.526 4.460 0.002 0.000 0.308 70 C C 0.391 175.251 174.990 -0.216 0.000 1.213 70 C CA -0.128 58.898 59.018 0.013 0.000 1.461 70 C CB 0.960 28.671 27.740 -0.048 0.000 1.934 70 C HN 1.445 nan 8.230 nan 0.000 0.474 71 G N 0.525 109.224 108.800 -0.170 0.000 2.866 71 G HA2 0.619 4.580 3.960 0.002 0.000 0.289 71 G HA3 0.619 4.580 3.960 0.002 0.000 0.289 71 G C 0.493 175.327 174.900 -0.111 0.000 1.396 71 G CA 0.264 45.209 45.100 -0.258 0.000 0.848 71 G HN 1.469 nan 8.290 nan 0.000 0.515 72 T N -2.055 112.428 114.554 -0.118 0.000 3.051 72 T HA -0.084 4.267 4.350 0.002 0.000 0.269 72 T C 1.341 176.004 174.700 -0.062 0.000 1.127 72 T CA 1.828 63.878 62.100 -0.084 0.000 1.107 72 T CB -0.250 68.571 68.868 -0.078 0.000 0.898 72 T HN 0.473 nan 8.240 nan 0.000 0.517 73 D N 1.210 121.583 120.400 -0.044 0.000 2.363 73 D HA -0.013 4.628 4.640 0.002 0.000 0.226 73 D C 1.118 177.412 176.300 -0.010 0.000 1.020 73 D CA -0.076 53.913 54.000 -0.018 0.000 0.892 73 D CB -0.499 40.310 40.800 0.016 0.000 0.900 73 D HN 0.572 nan 8.370 nan 0.000 0.531 74 R N -2.020 118.467 120.500 -0.021 0.000 3.840 74 R HA -0.133 4.208 4.340 0.002 0.000 0.464 74 R C -0.318 175.953 176.300 -0.049 0.000 0.986 74 R CA 1.013 57.089 56.100 -0.040 0.000 1.305 74 R CB -2.067 28.204 30.300 -0.048 0.000 1.950 74 R HN 0.235 nan 8.270 nan 0.000 0.526 75 N N 0.388 119.074 118.700 -0.023 0.000 2.476 75 N HA 0.710 5.451 4.740 0.002 0.000 0.276 75 N C -0.492 174.968 175.510 -0.082 0.000 1.204 75 N CA 0.212 53.183 53.050 -0.132 0.000 0.974 75 N CB 1.500 39.835 38.487 -0.254 0.000 1.204 75 N HN 0.244 nan 8.380 nan 0.000 0.543 76 A N 0.592 123.227 122.820 -0.308 0.000 2.449 76 A HA 0.679 5.000 4.320 0.002 0.000 0.302 76 A C -1.873 175.378 177.584 -0.554 0.000 1.048 76 A CA -0.528 51.377 52.037 -0.221 0.000 0.708 76 A CB 0.942 19.864 19.000 -0.130 0.000 1.274 76 A HN 0.630 nan 8.150 nan 0.000 0.410 77 Y N 0.883 121.031 120.300 -0.252 0.000 2.346 77 Y HA 0.467 5.019 4.550 0.002 0.000 0.332 77 Y C -0.130 175.495 175.900 -0.459 0.000 0.985 77 Y CA -0.674 57.155 58.100 -0.452 0.000 1.112 77 Y CB 2.409 40.460 38.460 -0.682 0.000 1.170 77 Y HN 0.455 nan 8.280 nan 0.000 0.447 78 V N 3.476 123.193 119.914 -0.328 0.000 2.432 78 V HA 0.193 4.314 4.120 0.002 0.000 0.275 78 V C -0.982 175.090 176.094 -0.038 0.000 1.043 78 V CA -0.753 61.443 62.300 -0.174 0.000 0.925 78 V CB 0.462 32.154 31.823 -0.217 0.000 0.985 78 V HN 0.648 nan 8.190 nan 0.000 0.466 79 W N 2.839 124.217 121.300 0.131 0.000 2.429 79 W HA 0.614 5.275 4.660 0.001 0.000 0.314 79 W C 0.276 177.047 176.519 0.419 0.000 1.062 79 W CA -0.407 57.077 57.345 0.231 0.000 1.211 79 W CB 1.513 31.033 29.460 0.101 0.000 1.305 79 W HN 0.369 nan 8.180 nan 0.000 0.476 80 T N 4.203 119.077 114.554 0.533 0.000 2.823 80 T HA 0.406 4.757 4.350 0.002 0.000 0.279 80 T C -1.128 173.553 174.700 -0.031 0.000 0.998 80 T CA -0.664 61.602 62.100 0.278 0.000 0.994 80 T CB 1.114 70.081 68.868 0.165 0.000 0.960 80 T HN 0.197 nan 8.240 nan 0.000 0.448 81 L N 3.854 124.794 121.223 -0.473 0.000 2.260 81 L HA 0.469 4.810 4.340 0.002 0.000 0.289 81 L C -0.322 176.312 176.870 -0.394 0.000 1.057 81 L CA 0.005 54.312 54.840 -0.889 0.000 0.811 81 L CB 0.044 41.331 42.059 -1.286 0.000 1.184 81 L HN 0.473 nan 8.230 nan 0.000 0.429 82 K N 4.739 124.963 120.400 -0.292 0.000 2.414 82 K HA 0.602 4.923 4.320 0.002 0.000 0.251 82 K C 0.746 177.269 176.600 -0.130 0.000 1.037 82 K CA 0.220 56.419 56.287 -0.147 0.000 0.980 82 K CB 0.947 33.403 32.500 -0.073 0.000 1.280 82 K HN 0.898 nan 8.250 nan 0.000 0.451 83 G N 1.975 110.708 108.800 -0.112 0.000 3.181 83 G HA2 -0.463 3.498 3.960 0.002 0.000 0.322 83 G HA3 -0.463 3.498 3.960 0.002 0.000 0.322 83 G C 0.721 175.579 174.900 -0.071 0.000 1.246 83 G CA 0.423 45.481 45.100 -0.069 0.000 0.989 83 G HN 0.610 nan 8.290 nan 0.000 0.607 84 R N 0.719 121.197 120.500 -0.037 0.000 2.662 84 R HA 0.695 5.036 4.340 0.002 0.000 0.396 84 R C 0.707 177.047 176.300 0.066 0.000 1.096 84 R CA 1.838 57.959 56.100 0.034 0.000 1.081 84 R CB -0.303 30.038 30.300 0.067 0.000 1.382 84 R HN 2.002 nan 8.270 nan 0.000 0.580 85 T N -4.542 109.963 114.554 -0.082 0.000 2.916 85 T HA 0.609 4.960 4.350 0.002 0.000 0.305 85 T C -1.368 173.219 174.700 -0.190 0.000 1.119 85 T CA -0.832 61.244 62.100 -0.039 0.000 1.008 85 T CB 1.385 70.281 68.868 0.047 0.000 1.129 85 T HN 0.346 nan 8.240 nan 0.000 0.480 86 W N 1.992 123.260 121.300 -0.052 0.000 2.335 86 W HA 0.585 5.246 4.660 0.001 0.000 0.307 86 W C 0.232 176.906 176.519 0.258 0.000 1.117 86 W CA -0.715 56.666 57.345 0.059 0.000 1.228 86 W CB 1.363 30.785 29.460 -0.063 0.000 1.240 86 W HN 0.269 nan 8.180 nan 0.000 0.468 87 K N 5.383 126.012 120.400 0.381 0.000 2.265 87 K HA 0.378 4.699 4.320 0.002 0.000 0.267 87 K C -2.492 174.145 176.600 0.061 0.000 0.994 87 K CA -2.062 54.349 56.287 0.206 0.000 0.860 87 K CB 1.452 34.008 32.500 0.092 0.000 1.099 87 K HN 0.173 nan 8.250 nan 0.000 0.448 88 P HA 0.210 nan 4.420 nan 0.000 0.290 88 P C -0.790 176.314 177.300 -0.327 0.000 1.276 88 P CA -0.393 62.156 63.100 -0.917 0.000 0.808 88 P CB 1.071 31.651 31.700 -1.865 0.000 0.966 89 T N 4.064 118.519 114.554 -0.166 0.000 2.786 89 T HA 0.292 4.643 4.350 0.002 0.000 0.283 89 T C 0.203 174.915 174.700 0.019 0.000 0.992 89 T CA -0.543 61.587 62.100 0.050 0.000 0.954 89 T CB 0.583 69.580 68.868 0.216 0.000 0.934 89 T HN 0.301 nan 8.240 nan 0.000 0.440 90 L N 4.204 125.436 121.223 0.014 0.000 2.456 90 L HA 0.432 4.773 4.340 0.002 0.000 0.272 90 L C -0.795 175.954 176.870 -0.202 0.000 1.189 90 L CA -0.012 54.664 54.840 -0.274 0.000 0.846 90 L CB 0.622 42.583 42.059 -0.164 0.000 1.111 90 L HN 0.368 nan 8.230 nan 0.000 0.475 91 V N 5.520 125.225 119.914 -0.348 0.000 2.525 91 V HA 0.268 4.389 4.120 0.002 0.000 0.299 91 V C -0.261 175.700 176.094 -0.221 0.000 1.034 91 V CA -0.684 61.491 62.300 -0.208 0.000 0.863 91 V CB 1.815 33.503 31.823 -0.226 0.000 0.999 91 V HN 0.457 nan 8.190 nan 0.000 0.423 92 I N 5.405 125.866 120.570 -0.180 0.000 2.379 92 I HA 0.240 4.411 4.170 0.002 0.000 0.290 92 I C 1.027 177.058 176.117 -0.144 0.000 1.063 92 I CA 0.353 61.552 61.300 -0.169 0.000 1.351 92 I CB 1.102 39.000 38.000 -0.169 0.000 1.410 92 I HN 0.527 nan 8.210 nan 0.000 0.505 93 L N 5.635 126.796 121.223 -0.103 0.000 2.509 93 L HA 0.205 4.546 4.340 0.002 0.000 0.222 93 L C 0.755 177.657 176.870 0.054 0.000 1.123 93 L CA -0.026 54.792 54.840 -0.037 0.000 0.856 93 L CB -0.314 41.720 42.059 -0.043 0.000 0.985 93 L HN 0.593 nan 8.230 nan 0.000 0.456 94 R N 1.274 121.770 120.500 -0.006 0.000 3.267 94 R HA -0.165 4.176 4.340 0.002 0.000 0.254 94 R C -0.607 175.747 176.300 0.091 0.000 0.993 94 R CA 0.632 56.749 56.100 0.028 0.000 0.670 94 R CB -2.221 28.067 30.300 -0.019 0.000 1.125 94 R HN 0.494 nan 8.270 nan 0.000 0.434 95 I N -2.828 117.742 120.570 0.001 0.000 3.042 95 I HA 0.457 4.628 4.170 0.002 0.000 0.310 95 I C 0.645 176.734 176.117 -0.046 0.000 1.117 95 I CA -1.155 60.120 61.300 -0.041 0.000 1.003 95 I CB 1.983 39.929 38.000 -0.091 0.000 1.228 95 I HN -0.031 nan 8.210 nan 0.000 0.443 96 N N 0.956 119.623 118.700 -0.055 0.000 2.238 96 N HA 0.270 5.011 4.740 0.002 0.000 0.235 96 N C -0.257 175.219 175.510 -0.056 0.000 1.209 96 N CA -0.509 52.511 53.050 -0.049 0.000 0.879 96 N CB 0.420 38.882 38.487 -0.041 0.000 1.136 96 N HN 0.484 nan 8.380 nan 0.000 0.517 97 R N 0.044 120.503 120.500 -0.068 0.000 2.888 97 R HA 0.694 5.035 4.340 0.002 0.000 0.264 97 R C -0.578 175.676 176.300 -0.076 0.000 1.045 97 R CA -0.772 55.285 56.100 -0.072 0.000 0.962 97 R CB 0.852 31.102 30.300 -0.084 0.000 1.210 97 R HN 0.129 nan 8.270 nan 0.000 0.479 98 A N 0.818 123.593 122.820 -0.076 0.000 2.520 98 A HA 0.451 4.773 4.320 0.002 0.000 0.235 98 A C 0.216 177.748 177.584 -0.086 0.000 1.065 98 A CA 0.303 52.294 52.037 -0.077 0.000 0.764 98 A CB 0.001 18.955 19.000 -0.078 0.000 1.002 98 A HN 0.726 nan 8.150 nan 0.000 0.502 99 A N 1.055 123.827 122.820 -0.080 0.000 2.322 99 A HA 0.586 4.908 4.320 0.002 0.000 0.269 99 A C 0.969 178.499 177.584 -0.090 0.000 1.094 99 A CA -0.085 51.903 52.037 -0.083 0.000 0.807 99 A CB 0.468 19.428 19.000 -0.066 0.000 1.047 99 A HN 1.007 nan 8.150 nan 0.000 0.487 100 R N -0.351 120.096 120.500 -0.089 0.000 2.412 100 R HA 0.214 4.556 4.340 0.002 0.000 0.212 100 R C -0.234 176.021 176.300 -0.075 0.000 0.878 100 R CA 1.249 57.297 56.100 -0.087 0.000 1.022 100 R CB 0.061 30.306 30.300 -0.091 0.000 1.265 100 R HN 1.172 nan 8.270 nan 0.000 0.620 101 C N -2.019 117.240 119.300 -0.069 0.000 3.239 101 C HA 0.832 5.293 4.460 0.002 0.000 0.329 101 C C -1.011 173.956 174.990 -0.038 0.000 1.252 101 C CA -1.371 57.615 59.018 -0.053 0.000 1.323 101 C CB 1.355 29.070 27.740 -0.041 0.000 1.663 101 C HN -0.004 nan 8.230 nan 0.000 0.487 102 V N 2.347 122.245 119.914 -0.026 0.000 2.851 102 V HA 0.860 4.981 4.120 0.002 0.000 0.307 102 V C -1.579 174.545 176.094 0.050 0.000 1.129 102 V CA -0.201 62.094 62.300 -0.009 0.000 0.932 102 V CB 2.108 33.859 31.823 -0.119 0.000 1.024 102 V HN 1.053 nan 8.190 nan 0.000 0.426 103 R N 4.313 124.919 120.500 0.177 0.000 2.522 103 R HA 0.292 4.633 4.340 0.002 0.000 0.283 103 R C -1.544 175.138 176.300 0.637 0.000 1.074 103 R CA -0.388 55.934 56.100 0.371 0.000 0.925 103 R CB 1.850 32.404 30.300 0.423 0.000 1.205 103 R HN 0.777 nan 8.270 nan 0.000 0.436 104 W N 1.424 122.972 121.300 0.413 0.000 2.150 104 W HA 0.385 5.046 4.660 0.002 0.000 0.341 104 W C 0.983 177.477 176.519 -0.042 0.000 1.276 104 W CA 0.018 57.537 57.345 0.290 0.000 1.238 104 W CB 0.658 30.232 29.460 0.191 0.000 1.128 104 W HN 0.581 nan 8.180 nan 0.000 0.581 105 A N 3.817 126.495 122.820 -0.235 0.000 2.304 105 A HA 0.305 4.626 4.320 0.002 0.000 0.271 105 A C -1.660 175.756 177.584 -0.280 0.000 1.091 105 A CA -1.105 50.240 52.037 -1.154 0.000 0.812 105 A CB 0.157 18.341 19.000 -1.360 0.000 1.056 105 A HN 0.518 nan 8.150 nan 0.000 0.489 106 P HA -0.171 nan 4.420 nan 0.000 0.216 106 P C 0.896 178.187 177.300 -0.015 0.000 1.150 106 P CA 1.812 64.907 63.100 -0.008 0.000 0.837 106 P CB -0.118 31.607 31.700 0.043 0.000 0.786 107 N N -0.414 118.262 118.700 -0.041 0.000 2.521 107 N HA -0.082 4.659 4.740 0.002 0.000 0.188 107 N C 0.043 175.563 175.510 0.017 0.000 1.146 107 N CA 0.170 53.217 53.050 -0.005 0.000 0.893 107 N CB -0.688 37.801 38.487 0.004 0.000 0.975 107 N HN 0.048 nan 8.380 nan 0.000 0.451 108 E N -0.578 119.639 120.200 0.029 0.000 2.660 108 E HA -0.206 4.145 4.350 0.002 0.000 0.260 108 E C 0.193 176.929 176.600 0.227 0.000 1.122 108 E CA 0.402 56.844 56.400 0.071 0.000 0.755 108 E CB -0.435 29.191 29.700 -0.124 0.000 1.345 108 E HN 0.501 nan 8.360 nan 0.000 0.421 109 K N 0.044 120.582 120.400 0.231 0.000 2.352 109 K HA 0.142 4.463 4.320 0.002 0.000 0.194 109 K C 0.630 177.483 176.600 0.422 0.000 1.038 109 K CA 0.749 57.203 56.287 0.278 0.000 1.023 109 K CB 0.544 33.135 32.500 0.152 0.000 0.840 109 K HN 0.193 nan 8.250 nan 0.000 0.519 110 K N -0.095 120.558 120.400 0.422 0.000 2.466 110 K HA 0.494 4.815 4.320 0.002 0.000 0.277 110 K C -0.991 175.909 176.600 0.499 0.000 1.039 110 K CA -0.996 55.545 56.287 0.423 0.000 0.904 110 K CB 1.757 34.427 32.500 0.283 0.000 1.506 110 K HN -0.102 nan 8.250 nan 0.000 0.441 111 F N -1.778 118.377 119.950 0.341 0.000 2.688 111 F HA 0.745 5.273 4.527 0.002 0.000 0.308 111 F C -1.895 174.115 175.800 0.350 0.000 1.117 111 F CA -1.129 57.033 58.000 0.269 0.000 0.976 111 F CB 1.012 39.765 39.000 -0.412 0.000 1.291 111 F HN 0.558 nan 8.300 nan 0.000 0.439 112 A N 2.010 125.219 122.820 0.649 0.000 2.337 112 A HA 0.871 5.192 4.320 0.002 0.000 0.329 112 A C -1.562 176.139 177.584 0.195 0.000 1.146 112 A CA -0.943 51.260 52.037 0.275 0.000 0.800 112 A CB 1.665 20.668 19.000 0.004 0.000 1.220 112 A HN 1.037 nan 8.150 nan 0.000 0.472 113 V N 1.792 121.757 119.914 0.085 0.000 2.407 113 V HA 0.612 4.733 4.120 0.002 0.000 0.291 113 V C 0.739 176.795 176.094 -0.064 0.000 1.018 113 V CA -0.286 62.029 62.300 0.026 0.000 0.842 113 V CB 1.355 33.205 31.823 0.045 0.000 0.996 113 V HN 1.161 nan 8.190 nan 0.000 0.426 114 G N 3.039 111.790 108.800 -0.082 0.000 2.400 114 G HA2 0.671 4.632 3.960 0.002 0.000 0.301 114 G HA3 0.671 4.632 3.960 0.002 0.000 0.301 114 G C -0.090 174.739 174.900 -0.119 0.000 1.154 114 G CA 0.253 45.281 45.100 -0.120 0.000 0.852 114 G HN 0.992 nan 8.290 nan 0.000 0.511 115 S N -0.330 115.284 115.700 -0.143 0.000 2.776 115 S HA 0.643 5.114 4.470 0.002 0.000 0.292 115 S C 1.170 175.686 174.600 -0.140 0.000 1.187 115 S CA 0.090 58.209 58.200 -0.134 0.000 0.834 115 S CB 1.226 64.344 63.200 -0.135 0.000 1.199 115 S HN 1.073 nan 8.310 nan 0.000 0.514 116 G N 0.569 109.292 108.800 -0.128 0.000 2.484 116 G HA2 0.026 3.987 3.960 0.002 0.000 0.218 116 G HA3 0.026 3.987 3.960 0.002 0.000 0.218 116 G C 0.989 175.812 174.900 -0.127 0.000 1.130 116 G CA 0.655 45.679 45.100 -0.127 0.000 0.784 116 G HN 0.713 nan 8.290 nan 0.000 0.543 117 S N 0.263 115.883 115.700 -0.134 0.000 2.595 117 S HA 0.049 4.520 4.470 0.002 0.000 0.235 117 S C 1.155 175.665 174.600 -0.151 0.000 0.974 117 S CA 0.098 58.217 58.200 -0.136 0.000 0.942 117 S CB -0.180 62.930 63.200 -0.150 0.000 0.766 117 S HN 0.570 nan 8.310 nan 0.000 0.536 118 R N -0.581 119.824 120.500 -0.158 0.000 3.531 118 R HA -0.131 4.210 4.340 0.002 0.000 0.280 118 R C -0.547 175.640 176.300 -0.188 0.000 1.130 118 R CA 0.481 56.485 56.100 -0.159 0.000 0.757 118 R CB -2.390 27.831 30.300 -0.132 0.000 1.218 118 R HN 0.303 nan 8.270 nan 0.000 0.454 119 V N -0.155 119.618 119.914 -0.236 0.000 3.206 119 V HA 0.727 4.848 4.120 0.002 0.000 0.305 119 V C -0.991 174.911 176.094 -0.319 0.000 1.257 119 V CA -1.014 61.105 62.300 -0.303 0.000 1.057 119 V CB 2.629 34.211 31.823 -0.401 0.000 1.075 119 V HN 0.204 nan 8.190 nan 0.000 0.443 120 I N 2.408 122.775 120.570 -0.338 0.000 2.465 120 I HA 0.467 4.638 4.170 0.002 0.000 0.291 120 I C -0.367 175.639 176.117 -0.186 0.000 1.014 120 I CA -0.428 60.711 61.300 -0.269 0.000 1.093 120 I CB 2.219 40.029 38.000 -0.316 0.000 1.267 120 I HN 0.491 nan 8.210 nan 0.000 0.431 121 S N 6.728 122.361 115.700 -0.111 0.000 2.410 121 S HA 0.461 4.932 4.470 0.002 0.000 0.304 121 S C -0.077 174.544 174.600 0.036 0.000 1.095 121 S CA -0.522 57.696 58.200 0.029 0.000 1.089 121 S CB 0.323 63.530 63.200 0.013 0.000 0.968 121 S HN 0.261 nan 8.310 nan 0.000 0.480 122 I N 3.573 124.219 120.570 0.127 0.000 2.301 122 I HA 0.227 4.398 4.170 0.002 0.000 0.292 122 I C 0.107 176.244 176.117 0.034 0.000 1.046 122 I CA -0.473 60.932 61.300 0.176 0.000 1.282 122 I CB -0.225 38.019 38.000 0.407 0.000 1.409 122 I HN 0.524 nan 8.210 nan 0.000 0.484 123 C N 7.761 126.906 119.300 -0.257 0.000 2.376 123 C HA 0.773 5.234 4.460 0.002 0.000 0.335 123 C C -0.146 174.791 174.990 -0.088 0.000 1.229 123 C CA -0.563 58.190 59.018 -0.441 0.000 1.867 123 C CB 0.629 27.725 27.740 -1.072 0.000 2.319 123 C HN 0.739 nan 8.230 nan 0.000 0.515 124 Y N -0.508 119.871 120.300 0.133 0.000 2.571 124 Y HA 0.716 5.267 4.550 0.002 0.000 0.341 124 Y C -1.144 174.845 175.900 0.150 0.000 1.076 124 Y CA -1.806 56.458 58.100 0.274 0.000 1.029 124 Y CB 0.525 39.066 38.460 0.134 0.000 1.308 124 Y HN 0.573 nan 8.280 nan 0.000 0.461 125 F N 1.733 121.597 119.950 -0.144 0.000 2.375 125 F HA 0.634 5.162 4.527 0.002 0.000 0.333 125 F C 0.102 175.884 175.800 -0.030 0.000 1.104 125 F CA 0.417 58.078 58.000 -0.564 0.000 1.149 125 F CB 1.206 39.601 39.000 -1.009 0.000 1.190 125 F HN 0.878 nan 8.300 nan 0.000 0.533 126 E N 2.944 122.892 120.200 -0.419 0.000 2.207 126 E HA 0.444 4.795 4.350 0.002 0.000 0.250 126 E C 0.239 176.735 176.600 -0.173 0.000 0.890 126 E CA -0.031 56.344 56.400 -0.041 0.000 0.749 126 E CB 0.729 30.570 29.700 0.235 0.000 1.193 126 E HN 0.874 nan 8.360 nan 0.000 0.423 127 Q N 0.185 120.040 119.800 0.091 0.000 2.561 127 Q HA 0.091 4.432 4.340 0.002 0.000 0.217 127 Q C 1.826 177.808 176.000 -0.029 0.000 0.980 127 Q CA 2.225 58.105 55.803 0.128 0.000 0.927 127 Q CB -0.952 27.871 28.738 0.140 0.000 0.980 127 Q HN 1.076 nan 8.270 nan 0.000 0.525 128 E N 1.778 121.916 120.200 -0.104 0.000 2.011 128 E HA -0.104 4.247 4.350 0.002 0.000 0.191 128 E C 1.716 178.116 176.600 -0.334 0.000 0.979 128 E CA 1.012 57.313 56.400 -0.165 0.000 0.822 128 E CB -0.474 29.155 29.700 -0.119 0.000 0.782 128 E HN 0.771 nan 8.360 nan 0.000 0.459 129 N N 0.469 118.786 118.700 -0.639 0.000 2.398 129 N HA 0.040 4.781 4.740 0.002 0.000 0.188 129 N C -0.410 174.472 175.510 -1.046 0.000 1.122 129 N CA 0.899 53.310 53.050 -1.064 0.000 0.866 129 N CB 0.483 37.760 38.487 -2.017 0.000 0.970 129 N HN 0.496 nan 8.380 nan 0.000 0.462 130 D N 0.320 120.322 120.400 -0.662 0.000 2.699 130 D HA -0.160 4.481 4.640 0.002 0.000 0.239 130 D C -0.854 175.224 176.300 -0.370 0.000 1.136 130 D CA 0.731 54.494 54.000 -0.396 0.000 0.668 130 D CB -1.095 39.621 40.800 -0.140 0.000 1.060 130 D HN 0.591 nan 8.370 nan 0.000 0.429 131 W N -2.137 118.636 121.300 -0.878 0.000 2.988 131 W HA 0.589 5.250 4.660 0.002 0.000 0.355 131 W C -0.959 175.059 176.519 -0.835 0.000 1.233 131 W CA -1.693 55.263 57.345 -0.649 0.000 1.176 131 W CB 0.330 29.657 29.460 -0.222 0.000 1.477 131 W HN -0.038 nan 8.180 nan 0.000 0.582 132 W N 2.753 123.972 121.300 -0.134 0.000 2.315 132 W HA 0.465 5.126 4.660 0.002 0.000 0.316 132 W C 0.272 176.415 176.519 -0.627 0.000 1.211 132 W CA -0.215 56.977 57.345 -0.255 0.000 1.201 132 W CB 1.337 30.787 29.460 -0.017 0.000 1.184 132 W HN 0.389 nan 8.180 nan 0.000 0.544 133 V N 1.076 120.685 119.914 -0.507 0.000 3.158 133 V HA 0.889 5.010 4.120 0.002 0.000 0.311 133 V C -0.496 175.213 176.094 -0.642 0.000 1.181 133 V CA -1.472 60.393 62.300 -0.725 0.000 1.054 133 V CB 1.544 32.799 31.823 -0.946 0.000 1.085 133 V HN 0.849 nan 8.190 nan 0.000 0.446 134 C N 0.324 119.314 119.300 -0.516 0.000 3.171 134 C HA 0.750 5.211 4.460 0.002 0.000 0.336 134 C C -0.903 173.934 174.990 -0.255 0.000 1.198 134 C CA -0.781 58.031 59.018 -0.344 0.000 1.319 134 C CB 1.012 28.625 27.740 -0.212 0.000 1.682 134 C HN 1.178 nan 8.230 nan 0.000 0.497 135 K N 0.772 121.111 120.400 -0.102 0.000 2.185 135 K HA 0.580 4.901 4.320 0.002 0.000 0.240 135 K C -0.662 176.073 176.600 0.223 0.000 0.983 135 K CA -0.474 55.768 56.287 -0.075 0.000 0.873 135 K CB 1.321 33.633 32.500 -0.314 0.000 1.118 135 K HN 0.852 nan 8.250 nan 0.000 0.441 136 H N 0.317 119.480 119.070 0.155 0.000 2.529 136 H HA 0.428 4.985 4.556 0.002 0.000 0.348 136 H C -0.586 174.787 175.328 0.074 0.000 1.152 136 H CA -0.938 55.160 56.048 0.083 0.000 1.202 136 H CB 1.790 31.545 29.762 -0.011 0.000 1.562 136 H HN 0.208 nan 8.280 nan 0.000 0.515 137 I N 2.820 123.365 120.570 -0.043 0.000 2.382 137 I HA 0.080 4.251 4.170 0.002 0.000 0.285 137 I C 0.355 176.277 176.117 -0.325 0.000 1.007 137 I CA -0.206 60.888 61.300 -0.343 0.000 1.142 137 I CB 1.601 39.182 38.000 -0.698 0.000 1.289 137 I HN 0.547 nan 8.210 nan 0.000 0.453 138 K N 5.665 125.946 120.400 -0.200 0.000 2.290 138 K HA 0.280 4.601 4.320 0.002 0.000 0.225 138 K C 0.203 176.727 176.600 -0.126 0.000 1.060 138 K CA 0.744 56.939 56.287 -0.154 0.000 0.903 138 K CB 0.250 32.711 32.500 -0.065 0.000 1.158 138 K HN 0.240 nan 8.250 nan 0.000 0.460 139 K N 2.321 122.686 120.400 -0.059 0.000 2.448 139 K HA 0.063 4.384 4.320 0.002 0.000 0.278 139 K C -2.060 174.592 176.600 0.087 0.000 1.009 139 K CA -0.882 55.403 56.287 -0.003 0.000 0.995 139 K CB 0.600 33.106 32.500 0.010 0.000 0.917 139 K HN 0.270 nan 8.250 nan 0.000 0.481 140 P HA 0.189 nan 4.420 nan 0.000 0.270 140 P C -0.503 176.800 177.300 0.004 0.000 1.754 140 P CA -0.143 62.975 63.100 0.030 0.000 1.202 140 P CB 0.093 31.794 31.700 0.003 0.000 1.592 141 I N 1.064 121.631 120.570 -0.005 0.000 2.598 141 I HA 0.076 4.247 4.170 0.002 0.000 0.284 141 I C 1.667 177.734 176.117 -0.082 0.000 1.140 141 I CA 0.160 61.428 61.300 -0.053 0.000 1.420 141 I CB 0.587 38.523 38.000 -0.106 0.000 1.387 141 I HN -0.100 nan 8.210 nan 0.000 0.553 142 R N 2.939 123.381 120.500 -0.097 0.000 2.373 142 R HA 0.229 4.570 4.340 0.002 0.000 0.221 142 R C 0.470 176.694 176.300 -0.127 0.000 0.893 142 R CA 0.037 56.077 56.100 -0.101 0.000 1.049 142 R CB 0.772 31.018 30.300 -0.089 0.000 1.119 142 R HN 0.640 nan 8.270 nan 0.000 0.535 143 S N -0.780 114.827 115.700 -0.153 0.000 2.851 143 S HA 0.308 4.779 4.470 0.002 0.000 0.313 143 S C -0.605 173.892 174.600 -0.171 0.000 1.163 143 S CA -0.517 57.579 58.200 -0.173 0.000 0.850 143 S CB 1.700 64.763 63.200 -0.229 0.000 1.245 143 S HN -0.035 nan 8.310 nan 0.000 0.558 144 T N 1.823 116.267 114.554 -0.182 0.000 2.902 144 T HA 0.236 4.587 4.350 0.002 0.000 0.301 144 T C -0.382 174.218 174.700 -0.166 0.000 1.012 144 T CA 0.108 62.104 62.100 -0.173 0.000 1.151 144 T CB 0.186 68.942 68.868 -0.187 0.000 0.946 144 T HN 0.381 nan 8.240 nan 0.000 0.542 145 V N 6.583 126.407 119.914 -0.150 0.000 2.408 145 V HA 0.139 4.260 4.120 0.002 0.000 0.267 145 V C 1.222 177.248 176.094 -0.114 0.000 1.047 145 V CA 0.063 62.282 62.300 -0.135 0.000 0.937 145 V CB 0.736 32.474 31.823 -0.142 0.000 0.999 145 V HN 0.826 nan 8.190 nan 0.000 0.472 146 L N 3.677 124.841 121.223 -0.097 0.000 2.202 146 L HA 0.147 4.488 4.340 0.002 0.000 0.205 146 L C 0.972 177.824 176.870 -0.031 0.000 1.083 146 L CA 0.656 55.460 54.840 -0.059 0.000 0.790 146 L CB 0.200 42.236 42.059 -0.038 0.000 0.942 146 L HN 0.802 nan 8.230 nan 0.000 0.452 147 S N -1.105 114.573 115.700 -0.036 0.000 2.618 147 S HA 0.783 5.254 4.470 0.002 0.000 0.277 147 S C -0.897 173.676 174.600 -0.045 0.000 1.138 147 S CA -0.820 57.368 58.200 -0.019 0.000 0.844 147 S CB 2.442 65.654 63.200 0.021 0.000 1.127 147 S HN -0.004 nan 8.310 nan 0.000 0.474 148 L N 0.493 121.698 121.223 -0.031 0.000 2.415 148 L HA 0.787 5.128 4.340 0.002 0.000 0.256 148 L C -1.821 175.044 176.870 -0.010 0.000 1.010 148 L CA -0.577 54.222 54.840 -0.067 0.000 0.826 148 L CB 2.440 44.436 42.059 -0.106 0.000 1.405 148 L HN 0.878 nan 8.230 nan 0.000 0.410 149 D N 0.131 120.508 120.400 -0.038 0.000 2.614 149 D HA 0.307 4.948 4.640 0.002 0.000 0.203 149 D C -1.582 174.878 176.300 0.266 0.000 1.312 149 D CA -0.258 53.825 54.000 0.138 0.000 0.889 149 D CB 1.043 41.939 40.800 0.159 0.000 1.615 149 D HN 0.195 nan 8.370 nan 0.000 0.567 150 W N 2.681 124.184 121.300 0.338 0.000 2.126 150 W HA 0.266 4.927 4.660 0.002 0.000 0.346 150 W C 1.101 177.866 176.519 0.409 0.000 1.279 150 W CA -0.259 57.307 57.345 0.368 0.000 1.259 150 W CB 0.469 30.099 29.460 0.283 0.000 1.133 150 W HN 0.324 nan 8.180 nan 0.000 0.592 151 H N 4.285 123.592 119.070 0.393 0.000 2.482 151 H HA 0.110 4.667 4.556 0.002 0.000 0.344 151 H C -1.366 173.985 175.328 0.039 0.000 1.151 151 H CA -1.971 53.961 56.048 -0.195 0.000 1.300 151 H CB 1.690 31.148 29.762 -0.506 0.000 1.494 151 H HN 0.113 nan 8.280 nan 0.000 0.542 152 P HA -0.194 nan 4.420 nan 0.000 0.218 152 P C 0.619 178.025 177.300 0.176 0.000 1.146 152 P CA 1.332 64.437 63.100 0.007 0.000 0.813 152 P CB 0.135 31.758 31.700 -0.129 0.000 0.778 153 N N -1.095 117.856 118.700 0.418 0.000 2.515 153 N HA -0.037 4.704 4.740 0.002 0.000 0.191 153 N C 0.325 175.934 175.510 0.165 0.000 1.182 153 N CA 0.234 53.421 53.050 0.228 0.000 0.879 153 N CB -1.017 37.551 38.487 0.136 0.000 0.984 153 N HN -0.139 nan 8.380 nan 0.000 0.453 154 S N -2.243 113.583 115.700 0.210 0.000 3.445 154 S HA -0.143 4.328 4.470 0.002 0.000 0.319 154 S C 0.637 175.403 174.600 0.276 0.000 1.209 154 S CA 0.925 59.209 58.200 0.139 0.000 0.934 154 S CB -1.622 61.572 63.200 -0.011 0.000 0.999 154 S HN 0.384 nan 8.310 nan 0.000 0.582 155 V N -0.741 119.373 119.914 0.333 0.000 3.054 155 V HA 0.285 4.406 4.120 0.002 0.000 0.227 155 V C 0.884 177.182 176.094 0.340 0.000 1.252 155 V CA 0.351 62.846 62.300 0.326 0.000 1.279 155 V CB 0.025 31.918 31.823 0.118 0.000 1.118 155 V HN 0.421 nan 8.190 nan 0.000 0.504 156 L N 2.174 123.500 121.223 0.171 0.000 2.456 156 L HA 0.278 4.619 4.340 0.002 0.000 0.272 156 L C -0.590 176.459 176.870 0.299 0.000 1.189 156 L CA 0.204 55.119 54.840 0.125 0.000 0.846 156 L CB 0.680 42.654 42.059 -0.142 0.000 1.111 156 L HN 0.212 nan 8.230 nan 0.000 0.475 157 L N 3.473 124.817 121.223 0.201 0.000 2.441 157 L HA 0.650 4.991 4.340 0.002 0.000 0.270 157 L C -0.295 176.607 176.870 0.054 0.000 0.973 157 L CA -0.135 54.733 54.840 0.048 0.000 0.842 157 L CB 1.514 43.385 42.059 -0.313 0.000 1.239 157 L HN 0.616 nan 8.230 nan 0.000 0.406 158 A N 4.083 126.894 122.820 -0.015 0.000 2.310 158 A HA 0.951 5.272 4.320 0.002 0.000 0.299 158 A C -0.398 177.086 177.584 -0.166 0.000 1.147 158 A CA 0.186 52.074 52.037 -0.248 0.000 0.818 158 A CB 0.857 19.459 19.000 -0.663 0.000 1.096 158 A HN 1.299 nan 8.150 nan 0.000 0.495 159 A N 1.032 123.768 122.820 -0.140 0.000 2.486 159 A HA 0.816 5.137 4.320 0.002 0.000 0.300 159 A C -0.156 177.342 177.584 -0.143 0.000 1.048 159 A CA 0.017 51.994 52.037 -0.100 0.000 0.696 159 A CB 1.588 20.582 19.000 -0.010 0.000 1.278 159 A HN 1.958 nan 8.150 nan 0.000 0.405 160 G N 0.447 109.173 108.800 -0.123 0.000 2.566 160 G HA2 0.689 4.650 3.960 0.002 0.000 0.311 160 G HA3 0.689 4.650 3.960 0.002 0.000 0.311 160 G C -0.354 174.478 174.900 -0.113 0.000 1.322 160 G CA 0.232 45.246 45.100 -0.143 0.000 0.969 160 G HN 1.666 nan 8.290 nan 0.000 0.490 161 S N -0.504 115.118 115.700 -0.130 0.000 2.794 161 S HA 0.333 4.804 4.470 0.002 0.000 0.299 161 S C 0.746 175.260 174.600 -0.144 0.000 1.179 161 S CA -0.520 57.599 58.200 -0.135 0.000 0.838 161 S CB 1.177 64.288 63.200 -0.149 0.000 1.206 161 S HN 0.610 nan 8.310 nan 0.000 0.523 162 C N 1.366 120.551 119.300 -0.192 0.000 2.491 162 C HA 0.090 4.551 4.460 0.002 0.000 0.277 162 C C 1.258 175.942 174.990 -0.511 0.000 1.455 162 C CA 0.699 59.587 59.018 -0.216 0.000 1.758 162 C CB -2.014 25.534 27.740 -0.320 0.000 1.745 162 C HN 0.947 nan 8.230 nan 0.000 0.558 163 D N -0.489 119.615 120.400 -0.493 0.000 2.413 163 D HA 0.069 4.710 4.640 0.002 0.000 0.237 163 D C 0.671 176.630 176.300 -0.568 0.000 1.171 163 D CA -0.541 53.062 54.000 -0.662 0.000 0.839 163 D CB -1.100 39.517 40.800 -0.305 0.000 0.950 163 D HN 0.506 nan 8.370 nan 0.000 0.499 164 F N -1.793 118.158 119.950 0.001 0.000 2.935 164 F HA -0.302 4.226 4.527 0.002 0.000 0.317 164 F C 0.571 176.300 175.800 -0.118 0.000 0.699 164 F CA 0.502 58.473 58.000 -0.049 0.000 1.127 164 F CB -1.348 37.617 39.000 -0.057 0.000 1.491 164 F HN 0.031 nan 8.300 nan 0.000 0.337 165 K N 0.648 121.001 120.400 -0.078 0.000 2.156 165 K HA 0.638 4.959 4.320 0.002 0.000 0.254 165 K C -0.302 176.082 176.600 -0.361 0.000 0.950 165 K CA -0.482 55.674 56.287 -0.218 0.000 0.849 165 K CB 2.163 34.532 32.500 -0.219 0.000 1.100 165 K HN 0.169 nan 8.250 nan 0.000 0.434 166 C N 3.639 122.570 119.300 -0.616 0.000 2.298 166 C HA 0.608 5.069 4.460 0.002 0.000 0.323 166 C C -0.483 174.126 174.990 -0.635 0.000 1.284 166 C CA -0.507 58.063 59.018 -0.747 0.000 1.577 166 C CB -0.244 26.576 27.740 -1.534 0.000 2.249 166 C HN 0.796 nan 8.230 nan 0.000 0.497 167 R N 4.495 124.725 120.500 -0.450 0.000 2.888 167 R HA 0.745 5.086 4.340 0.002 0.000 0.266 167 R C -1.301 174.758 176.300 -0.402 0.000 1.020 167 R CA -0.784 55.012 56.100 -0.507 0.000 0.963 167 R CB 1.822 31.727 30.300 -0.658 0.000 1.197 167 R HN 0.647 nan 8.270 nan 0.000 0.481 168 I N 1.920 122.217 120.570 -0.455 0.000 2.436 168 I HA 0.388 4.559 4.170 0.002 0.000 0.289 168 I C -0.932 174.924 176.117 -0.435 0.000 1.010 168 I CA -0.411 60.696 61.300 -0.321 0.000 1.098 168 I CB 1.156 38.961 38.000 -0.326 0.000 1.266 168 I HN 0.371 nan 8.210 nan 0.000 0.434 169 F N 2.531 122.410 119.950 -0.118 0.000 2.697 169 F HA 0.514 5.042 4.527 0.002 0.000 0.386 169 F C 0.505 176.260 175.800 -0.075 0.000 1.154 169 F CA -0.781 57.146 58.000 -0.121 0.000 1.108 169 F CB 1.524 40.411 39.000 -0.188 0.000 1.429 169 F HN 0.221 nan 8.300 nan 0.000 0.509 170 S N -0.076 115.724 115.700 0.167 0.000 2.707 170 S HA 0.644 5.115 4.470 0.002 0.000 0.312 170 S C -0.262 174.405 174.600 0.112 0.000 1.116 170 S CA -0.415 57.871 58.200 0.143 0.000 1.078 170 S CB 0.939 64.234 63.200 0.158 0.000 0.997 170 S HN 0.737 nan 8.310 nan 0.000 0.477 171 A N 4.751 127.721 122.820 0.249 0.000 2.476 171 A HA 0.240 4.561 4.320 0.002 0.000 0.263 171 A C 0.303 178.256 177.584 0.614 0.000 1.342 171 A CA -0.516 51.758 52.037 0.394 0.000 0.926 171 A CB -0.688 18.602 19.000 0.483 0.000 1.019 171 A HN 0.957 nan 8.150 nan 0.000 0.515 172 Y N 1.338 121.861 120.300 0.372 0.000 2.815 172 Y HA 0.109 4.660 4.550 0.002 0.000 0.346 172 Y C -0.620 175.449 175.900 0.281 0.000 1.267 172 Y CA -0.170 58.103 58.100 0.288 0.000 1.604 172 Y CB 0.171 38.755 38.460 0.208 0.000 1.218 172 Y HN 0.192 nan 8.280 nan 0.000 0.527 173 I N 8.669 129.408 120.570 0.282 0.000 2.437 173 I HA 0.051 4.222 4.170 0.002 0.000 0.279 173 I C 0.677 176.719 176.117 -0.125 0.000 1.028 173 I CA -0.727 60.484 61.300 -0.147 0.000 1.142 173 I CB 1.570 39.425 38.000 -0.241 0.000 1.266 173 I HN 0.709 nan 8.210 nan 0.000 0.461 174 K N 5.080 125.264 120.400 -0.361 0.000 2.515 174 K HA -0.071 4.250 4.320 0.002 0.000 0.196 174 K C 0.473 177.035 176.600 -0.063 0.000 1.038 174 K CA 1.036 57.282 56.287 -0.070 0.000 0.967 174 K CB 0.160 32.548 32.500 -0.187 0.000 0.780 174 K HN 0.654 nan 8.250 nan 0.000 0.483 175 E N 1.164 121.251 120.200 -0.188 0.000 2.394 175 E HA 0.031 4.382 4.350 0.002 0.000 0.191 175 E C 0.860 177.373 176.600 -0.145 0.000 1.044 175 E CA 0.192 56.493 56.400 -0.164 0.000 0.939 175 E CB 0.599 30.173 29.700 -0.210 0.000 1.089 175 E HN 0.312 nan 8.360 nan 0.000 0.456 176 V N -2.832 117.025 119.914 -0.095 0.000 3.523 176 V HA 0.205 4.326 4.120 0.002 0.000 0.273 176 V C -0.287 175.825 176.094 0.030 0.000 1.675 176 V CA -0.073 62.209 62.300 -0.030 0.000 1.079 176 V CB -0.206 31.590 31.823 -0.046 0.000 0.901 176 V HN 0.297 nan 8.190 nan 0.000 0.406 177 E N 0.841 121.077 120.200 0.061 0.000 2.439 177 E HA 0.628 4.979 4.350 0.002 0.000 0.279 177 E C -1.508 175.175 176.600 0.137 0.000 1.077 177 E CA -0.807 55.647 56.400 0.089 0.000 0.849 177 E CB 1.572 31.333 29.700 0.101 0.000 1.408 177 E HN 0.502 nan 8.360 nan 0.000 0.457 178 E N 0.222 120.471 120.200 0.081 0.000 2.393 178 E HA 0.561 4.912 4.350 0.002 0.000 0.265 178 E C -0.870 175.677 176.600 -0.089 0.000 0.941 178 E CA -1.411 55.035 56.400 0.077 0.000 0.801 178 E CB 0.929 30.660 29.700 0.053 0.000 1.313 178 E HN 0.207 nan 8.360 nan 0.000 0.435 179 R N 1.518 121.969 120.500 -0.083 0.000 3.752 179 R HA -0.031 4.310 4.340 0.002 0.000 0.227 179 R C -2.215 173.943 176.300 -0.236 0.000 0.592 179 R CA -0.118 55.858 56.100 -0.206 0.000 0.981 179 R CB -1.359 28.911 30.300 -0.050 0.000 0.973 179 R HN 0.352 nan 8.270 nan 0.000 0.330 180 P HA 0.093 nan 4.420 nan 0.000 0.268 180 P C -0.716 176.508 177.300 -0.126 0.000 1.204 180 P CA -0.097 62.870 63.100 -0.223 0.000 0.768 180 P CB 1.031 32.575 31.700 -0.261 0.000 0.842 181 A N 5.318 128.095 122.820 -0.072 0.000 2.407 181 A HA 0.388 4.709 4.320 0.002 0.000 0.248 181 A C -1.936 175.627 177.584 -0.035 0.000 1.082 181 A CA -1.025 50.988 52.037 -0.040 0.000 0.785 181 A CB -1.192 17.797 19.000 -0.019 0.000 1.020 181 A HN 0.435 nan 8.150 nan 0.000 0.489 182 P HA 0.159 nan 4.420 nan 0.000 0.270 182 P C -0.124 177.172 177.300 -0.006 0.000 1.216 182 P CA 0.592 63.686 63.100 -0.009 0.000 0.788 182 P CB 0.427 32.126 31.700 -0.003 0.000 0.883 183 T N 1.365 115.922 114.554 0.006 0.000 2.894 183 T HA 0.289 4.640 4.350 0.002 0.000 0.309 183 T C -2.114 172.579 174.700 -0.012 0.000 1.208 183 T CA -0.939 61.169 62.100 0.013 0.000 1.016 183 T CB 1.527 70.417 68.868 0.037 0.000 1.192 183 T HN 0.104 nan 8.240 nan 0.000 0.491 184 P HA -0.019 nan 4.420 nan 0.000 0.223 184 P C 0.541 177.702 177.300 -0.232 0.000 1.144 184 P CA 0.959 63.928 63.100 -0.218 0.000 0.783 184 P CB 0.069 31.553 31.700 -0.360 0.000 0.771 185 W N -0.259 121.045 121.300 0.007 0.000 2.584 185 W HA 0.227 4.888 4.660 0.002 0.000 0.264 185 W C 1.224 177.755 176.519 0.021 0.000 1.264 185 W CA 0.857 58.214 57.345 0.021 0.000 1.306 185 W CB 0.052 29.528 29.460 0.026 0.000 1.110 185 W HN -0.050 nan 8.180 nan 0.000 0.606 186 G N -1.718 107.191 108.800 0.183 0.000 2.337 186 G HA2 0.160 4.121 3.960 0.002 0.000 0.298 186 G HA3 0.160 4.121 3.960 0.002 0.000 0.298 186 G C -0.104 174.840 174.900 0.074 0.000 1.335 186 G CA -0.118 45.054 45.100 0.120 0.000 0.875 186 G HN -0.183 nan 8.290 nan 0.000 0.579 187 S N -0.651 115.085 115.700 0.060 0.000 2.620 187 S HA 0.226 4.697 4.470 0.002 0.000 0.234 187 S C 0.565 175.194 174.600 0.049 0.000 1.064 187 S CA 0.259 58.484 58.200 0.042 0.000 0.920 187 S CB 0.126 63.347 63.200 0.036 0.000 0.826 187 S HN 0.425 nan 8.310 nan 0.000 0.557 188 K N 2.337 122.775 120.400 0.063 0.000 2.338 188 K HA 0.317 4.638 4.320 0.002 0.000 0.290 188 K C -0.627 176.031 176.600 0.095 0.000 1.069 188 K CA 0.482 56.815 56.287 0.077 0.000 0.941 188 K CB 0.210 32.754 32.500 0.074 0.000 1.023 188 K HN 0.377 nan 8.250 nan 0.000 0.477 189 M N 4.850 124.521 119.600 0.118 0.000 3.080 189 M HA 0.158 4.639 4.480 0.002 0.000 0.288 189 M C -2.189 174.286 176.300 0.292 0.000 1.224 189 M CA -1.498 53.895 55.300 0.155 0.000 0.787 189 M CB 1.131 33.785 32.600 0.091 0.000 1.368 189 M HN 0.124 nan 8.290 nan 0.000 0.511 190 P HA 0.040 nan 4.420 nan 0.000 0.274 190 P C -0.398 177.061 177.300 0.265 0.000 1.246 190 P CA -0.309 62.955 63.100 0.272 0.000 0.795 190 P CB 0.672 32.474 31.700 0.170 0.000 1.006 191 F N 1.252 121.246 119.950 0.072 0.000 2.593 191 F HA 0.260 4.788 4.527 0.002 0.000 0.393 191 F C 1.540 177.387 175.800 0.078 0.000 1.037 191 F CA 2.014 60.053 58.000 0.064 0.000 1.195 191 F CB -0.659 38.329 39.000 -0.021 0.000 1.034 191 F HN 0.731 nan 8.300 nan 0.000 0.552 192 G N 3.563 111.988 108.800 -0.625 0.000 2.176 192 G HA2 -0.327 3.634 3.960 0.002 0.000 0.253 192 G HA3 -0.327 3.634 3.960 0.002 0.000 0.253 192 G C 0.159 175.047 174.900 -0.020 0.000 0.979 192 G CA 0.144 44.969 45.100 -0.458 0.000 0.641 192 G HN 0.823 nan 8.290 nan 0.000 0.530 193 E N 0.171 120.394 120.200 0.039 0.000 2.452 193 E HA 0.369 4.720 4.350 0.002 0.000 0.261 193 E C 0.424 177.076 176.600 0.088 0.000 0.987 193 E CA -0.493 55.954 56.400 0.079 0.000 0.926 193 E CB 0.427 30.177 29.700 0.084 0.000 0.934 193 E HN 0.533 nan 8.360 nan 0.000 0.452 194 L N 6.313 127.548 121.223 0.019 0.000 2.312 194 L HA 0.122 4.463 4.340 0.002 0.000 0.287 194 L C 0.483 177.270 176.870 -0.138 0.000 1.091 194 L CA 0.154 54.883 54.840 -0.185 0.000 0.846 194 L CB 0.409 42.346 42.059 -0.203 0.000 1.219 194 L HN 0.752 nan 8.230 nan 0.000 0.439 195 M N 4.596 124.116 119.600 -0.134 0.000 2.200 195 M HA 0.081 4.562 4.480 0.002 0.000 0.265 195 M C 0.252 176.620 176.300 0.114 0.000 1.066 195 M CA 1.049 56.358 55.300 0.016 0.000 1.127 195 M CB -0.804 31.813 32.600 0.028 0.000 1.379 195 M HN 0.569 nan 8.290 nan 0.000 0.420 196 F N -0.555 119.260 119.950 -0.225 0.000 2.678 196 F HA 0.509 5.037 4.527 0.002 0.000 0.308 196 F C -1.584 174.041 175.800 -0.293 0.000 1.118 196 F CA -1.213 56.687 58.000 -0.167 0.000 0.959 196 F CB 1.458 40.396 39.000 -0.104 0.000 1.305 196 F HN 0.007 nan 8.300 nan 0.000 0.443 197 E N 3.094 122.401 120.200 -1.488 0.000 2.313 197 E HA 0.391 4.742 4.350 0.002 0.000 0.280 197 E C -1.341 174.445 176.600 -1.356 0.000 0.898 197 E CA -0.636 55.026 56.400 -1.229 0.000 0.803 197 E CB 1.746 31.081 29.700 -0.609 0.000 1.286 197 E HN 0.780 nan 8.360 nan 0.000 0.401 198 S N 2.168 117.167 115.700 -1.168 0.000 2.580 198 S HA 0.344 4.815 4.470 0.002 0.000 0.266 198 S C 0.470 174.930 174.600 -0.233 0.000 1.354 198 S CA -0.398 57.510 58.200 -0.486 0.000 1.008 198 S CB 1.129 64.073 63.200 -0.426 0.000 0.898 198 S HN 0.508 nan 8.310 nan 0.000 0.555 203 G N 3.385 111.966 108.800 -0.365 0.000 3.190 203 G HA2 -0.030 3.932 3.960 0.002 0.000 0.686 203 G HA3 -0.030 3.932 3.960 0.002 0.000 0.686 203 G C -0.468 174.502 174.900 0.118 0.000 1.033 203 G CA -0.744 44.254 45.100 -0.170 0.000 0.797 203 G HN 0.786 nan 8.290 nan 0.000 0.567 204 W N 1.633 123.065 121.300 0.220 0.000 2.158 204 W HA 0.395 5.056 4.660 0.002 0.000 0.339 204 W C 0.632 177.047 176.519 -0.173 0.000 1.294 204 W CA -0.634 56.682 57.345 -0.048 0.000 1.231 204 W CB 0.572 29.872 29.460 -0.267 0.000 1.143 204 W HN 0.459 nan 8.180 nan 0.000 0.571 205 V N 4.880 124.818 119.914 0.040 0.000 2.304 205 V HA -0.004 4.117 4.120 0.002 0.000 0.262 205 V C 1.295 177.387 176.094 -0.003 0.000 1.061 205 V CA -0.374 61.944 62.300 0.029 0.000 0.872 205 V CB -0.000 31.803 31.823 -0.032 0.000 1.077 205 V HN 0.568 nan 8.190 nan 0.000 0.480 206 H N 3.325 122.513 119.070 0.197 0.000 2.428 206 H HA 0.134 4.691 4.556 0.002 0.000 0.296 206 H C 1.176 176.556 175.328 0.086 0.000 1.062 206 H CA 1.148 57.283 56.048 0.144 0.000 1.350 206 H CB 0.683 30.546 29.762 0.168 0.000 1.403 206 H HN 0.659 nan 8.280 nan 0.000 0.533 207 G N 0.097 109.023 108.800 0.209 0.000 2.706 207 G HA2 0.484 4.445 3.960 0.002 0.000 0.297 207 G HA3 0.484 4.445 3.960 0.002 0.000 0.297 207 G C -1.086 173.900 174.900 0.143 0.000 1.403 207 G CA -0.258 44.924 45.100 0.137 0.000 0.954 207 G HN 0.186 nan 8.290 nan 0.000 0.500 208 V N -2.171 117.800 119.914 0.096 0.000 2.925 208 V HA 0.897 5.018 4.120 0.002 0.000 0.311 208 V C -0.684 175.452 176.094 0.069 0.000 1.104 208 V CA -1.176 61.180 62.300 0.093 0.000 0.954 208 V CB 1.293 33.109 31.823 -0.012 0.000 1.022 208 V HN 1.240 nan 8.190 nan 0.000 0.427 209 C N 3.721 123.074 119.300 0.089 0.000 2.891 209 C HA 0.723 5.184 4.460 0.002 0.000 0.342 209 C C -0.995 174.186 174.990 0.318 0.000 1.126 209 C CA -0.498 58.638 59.018 0.196 0.000 1.322 209 C CB 0.999 28.875 27.740 0.227 0.000 1.763 209 C HN 0.963 nan 8.230 nan 0.000 0.491 210 F N 3.915 124.042 119.950 0.295 0.000 2.404 210 F HA 0.464 4.992 4.527 0.002 0.000 0.339 210 F C 1.225 176.986 175.800 -0.066 0.000 1.105 210 F CA -0.250 57.843 58.000 0.154 0.000 1.087 210 F CB 1.792 40.844 39.000 0.087 0.000 1.143 210 F HN 0.778 nan 8.300 nan 0.000 0.491 211 S N 2.758 118.272 115.700 -0.310 0.000 2.589 211 S HA 0.244 4.715 4.470 0.002 0.000 0.265 211 S C 1.151 175.569 174.600 -0.304 0.000 1.342 211 S CA -0.309 57.336 58.200 -0.926 0.000 1.005 211 S CB 1.379 63.912 63.200 -1.112 0.000 0.909 211 S HN 0.848 nan 8.310 nan 0.000 0.555 212 A N 2.134 124.824 122.820 -0.218 0.000 1.958 212 A HA -0.236 4.085 4.320 0.002 0.000 0.221 212 A C 1.942 179.449 177.584 -0.130 0.000 1.178 212 A CA 2.299 54.278 52.037 -0.096 0.000 0.642 212 A CB -1.508 17.468 19.000 -0.039 0.000 0.816 212 A HN 1.073 nan 8.150 nan 0.000 0.453 213 N N -2.636 115.973 118.700 -0.153 0.000 2.392 213 N HA 0.315 5.056 4.740 0.002 0.000 0.177 213 N C 1.056 176.430 175.510 -0.228 0.000 1.066 213 N CA 1.379 54.346 53.050 -0.138 0.000 0.895 213 N CB -0.070 38.370 38.487 -0.078 0.000 0.988 213 N HN 0.849 nan 8.380 nan 0.000 0.457 214 G N -0.605 108.020 108.800 -0.292 0.000 2.176 214 G HA2 -0.334 3.627 3.960 0.002 0.000 0.253 214 G HA3 -0.334 3.627 3.960 0.002 0.000 0.253 214 G C 0.952 175.967 174.900 0.191 0.000 0.979 214 G CA 0.632 45.487 45.100 -0.409 0.000 0.641 214 G HN 0.784 nan 8.290 nan 0.000 0.530 215 S N -0.905 114.854 115.700 0.098 0.000 2.558 215 S HA 0.392 4.863 4.470 0.002 0.000 0.217 215 S C 0.904 175.570 174.600 0.110 0.000 0.975 215 S CA 0.393 58.606 58.200 0.021 0.000 0.912 215 S CB 0.358 63.495 63.200 -0.105 0.000 0.776 215 S HN 0.607 nan 8.310 nan 0.000 0.526 216 R N 0.234 120.878 120.500 0.241 0.000 2.561 216 R HA 0.731 5.072 4.340 0.002 0.000 0.297 216 R C -1.872 174.698 176.300 0.450 0.000 0.969 216 R CA -0.551 55.704 56.100 0.260 0.000 0.879 216 R CB 2.340 32.664 30.300 0.041 0.000 1.178 216 R HN 0.150 nan 8.270 nan 0.000 0.445 217 V N 1.838 122.035 119.914 0.472 0.000 2.656 217 V HA 0.857 4.978 4.120 0.002 0.000 0.307 217 V C -1.071 175.210 176.094 0.312 0.000 1.051 217 V CA -0.392 62.090 62.300 0.304 0.000 0.893 217 V CB 1.803 33.554 31.823 -0.120 0.000 0.999 217 V HN 0.950 nan 8.190 nan 0.000 0.426 218 A N 5.586 128.579 122.820 0.288 0.000 2.423 218 A HA 1.059 5.380 4.320 0.002 0.000 0.304 218 A C -1.542 176.128 177.584 0.144 0.000 1.104 218 A CA -0.519 51.521 52.037 0.005 0.000 0.757 218 A CB 1.647 20.473 19.000 -0.290 0.000 1.313 218 A HN 1.694 nan 8.150 nan 0.000 0.423 219 W N -0.034 121.197 121.300 -0.114 0.000 3.363 219 W HA 0.601 5.262 4.660 0.002 0.000 0.306 219 W C -1.574 174.887 176.519 -0.096 0.000 1.253 219 W CA -0.969 56.324 57.345 -0.088 0.000 1.195 219 W CB 0.536 29.963 29.460 -0.054 0.000 1.366 219 W HN 0.886 nan 8.180 nan 0.000 0.551 220 V N 0.422 120.427 119.914 0.153 0.000 2.628 220 V HA 0.885 5.006 4.120 0.002 0.000 0.306 220 V C -0.291 175.943 176.094 0.233 0.000 1.045 220 V CA -0.676 61.663 62.300 0.064 0.000 0.905 220 V CB 1.095 32.925 31.823 0.011 0.000 0.997 220 V HN 0.718 nan 8.190 nan 0.000 0.436 221 S N 0.255 116.068 115.700 0.189 0.000 2.715 221 S HA 0.465 4.936 4.470 0.002 0.000 0.307 221 S C 0.449 175.184 174.600 0.225 0.000 1.119 221 S CA -0.330 58.002 58.200 0.221 0.000 0.937 221 S CB 1.469 64.788 63.200 0.198 0.000 1.150 221 S HN 1.017 nan 8.310 nan 0.000 0.521 222 H N 1.166 120.304 119.070 0.114 0.000 2.524 222 H HA -0.009 4.548 4.556 0.002 0.000 0.282 222 H C 0.819 176.123 175.328 -0.041 0.000 1.016 222 H CA 1.557 57.673 56.048 0.114 0.000 1.270 222 H CB 0.058 29.776 29.762 -0.073 0.000 1.394 222 H HN 0.562 nan 8.280 nan 0.000 0.568 223 D N -0.980 119.394 120.400 -0.044 0.000 2.344 223 D HA 0.004 4.645 4.640 0.002 0.000 0.242 223 D C -0.032 176.213 176.300 -0.091 0.000 1.159 223 D CA 0.394 54.338 54.000 -0.094 0.000 0.859 223 D CB -0.512 40.228 40.800 -0.101 0.000 0.925 223 D HN 0.053 nan 8.370 nan 0.000 0.510 224 S N -0.914 114.728 115.700 -0.096 0.000 3.706 224 S HA -0.149 4.322 4.470 0.002 0.000 0.363 224 S C 0.175 174.727 174.600 -0.079 0.000 0.999 224 S CA 0.917 59.065 58.200 -0.086 0.000 1.143 224 S CB -2.185 60.958 63.200 -0.094 0.000 0.902 224 S HN 0.886 nan 8.310 nan 0.000 0.476 225 T N -2.586 111.918 114.554 -0.083 0.000 2.906 225 T HA 0.787 5.138 4.350 0.002 0.000 0.295 225 T C -0.481 174.089 174.700 -0.218 0.000 1.061 225 T CA -0.408 61.613 62.100 -0.131 0.000 1.000 225 T CB 2.250 71.057 68.868 -0.102 0.000 1.103 225 T HN 0.695 nan 8.240 nan 0.000 0.486 226 V N 1.169 120.860 119.914 -0.371 0.000 2.604 226 V HA 0.765 4.886 4.120 0.002 0.000 0.305 226 V C -0.953 174.770 176.094 -0.618 0.000 1.043 226 V CA -0.473 61.486 62.300 -0.568 0.000 0.888 226 V CB 0.780 32.024 31.823 -0.965 0.000 0.995 226 V HN 1.326 nan 8.190 nan 0.000 0.429 227 C N 5.784 124.560 119.300 -0.872 0.000 2.848 227 C HA 0.800 5.261 4.460 0.002 0.000 0.317 227 C C -0.552 173.819 174.990 -1.032 0.000 1.260 227 C CA -0.904 57.482 59.018 -1.053 0.000 1.656 227 C CB 1.509 28.284 27.740 -1.609 0.000 2.174 227 C HN 1.019 nan 8.230 nan 0.000 0.479 228 L N 1.761 122.533 121.223 -0.751 0.000 2.505 228 L HA 0.717 5.058 4.340 0.002 0.000 0.266 228 L C -0.780 175.914 176.870 -0.293 0.000 0.954 228 L CA -0.062 54.484 54.840 -0.489 0.000 0.852 228 L CB 1.390 43.141 42.059 -0.514 0.000 1.282 228 L HN 0.855 nan 8.230 nan 0.000 0.403 229 A N 2.999 125.780 122.820 -0.065 0.000 2.267 229 A HA 0.446 4.767 4.320 0.002 0.000 0.315 229 A C -0.995 176.606 177.584 0.028 0.000 1.297 229 A CA -0.518 51.541 52.037 0.036 0.000 0.865 229 A CB 0.748 19.774 19.000 0.044 0.000 1.165 229 A HN 0.652 nan 8.150 nan 0.000 0.513 230 D N 3.282 123.656 120.400 -0.043 0.000 2.339 230 D HA 0.410 5.051 4.640 0.002 0.000 0.241 230 D C 1.274 177.434 176.300 -0.233 0.000 1.183 230 D CA 0.567 54.524 54.000 -0.071 0.000 0.859 230 D CB 1.527 42.361 40.800 0.057 0.000 1.067 230 D HN 0.530 nan 8.370 nan 0.000 0.484 231 A N 3.941 126.440 122.820 -0.535 0.000 2.019 231 A HA -0.151 4.170 4.320 0.002 0.000 0.219 231 A C 1.608 178.911 177.584 -0.470 0.000 1.164 231 A CA 1.040 52.513 52.037 -0.940 0.000 0.644 231 A CB 0.086 17.996 19.000 -1.817 0.000 0.805 231 A HN 0.524 nan 8.150 nan 0.000 0.449 232 D N -0.446 119.785 120.400 -0.281 0.000 2.323 232 D HA 0.003 4.644 4.640 0.002 0.000 0.209 232 D C 0.524 176.769 176.300 -0.092 0.000 0.973 232 D CA 0.747 54.652 54.000 -0.158 0.000 0.874 232 D CB 0.053 40.795 40.800 -0.096 0.000 0.930 232 D HN 0.437 nan 8.370 nan 0.000 0.521 233 K N 1.285 121.641 120.400 -0.074 0.000 3.109 233 K HA 0.090 4.411 4.320 0.002 0.000 0.214 233 K C -0.152 176.435 176.600 -0.022 0.000 1.196 233 K CA -0.340 55.934 56.287 -0.022 0.000 1.115 233 K CB 0.741 33.258 32.500 0.029 0.000 1.103 233 K HN -0.253 nan 8.250 nan 0.000 0.467 234 K N 0.506 120.877 120.400 -0.049 0.000 3.069 234 K HA -0.228 4.093 4.320 0.002 0.000 0.267 234 K C 0.068 176.672 176.600 0.007 0.000 1.082 234 K CA 0.920 57.195 56.287 -0.019 0.000 0.782 234 K CB -2.091 30.417 32.500 0.013 0.000 1.230 234 K HN 0.735 nan 8.250 nan 0.000 0.488 235 M N -3.561 116.005 119.600 -0.057 0.000 2.751 235 M HA -0.276 4.205 4.480 0.002 0.000 0.199 235 M C 0.487 176.834 176.300 0.078 0.000 0.550 235 M CA 1.331 56.622 55.300 -0.016 0.000 0.640 235 M CB -2.076 30.598 32.600 0.124 0.000 2.351 235 M HN 0.408 nan 8.290 nan 0.000 0.613 236 A N 0.571 123.428 122.820 0.062 0.000 2.466 236 A HA 0.506 4.827 4.320 0.002 0.000 0.238 236 A C 0.376 178.021 177.584 0.101 0.000 1.074 236 A CA -0.030 52.065 52.037 0.095 0.000 0.774 236 A CB 0.463 19.511 19.000 0.080 0.000 1.015 236 A HN 0.336 nan 8.150 nan 0.000 0.498 237 V N 1.504 121.492 119.914 0.124 0.000 2.444 237 V HA 0.569 4.690 4.120 0.002 0.000 0.294 237 V C 0.515 176.628 176.094 0.032 0.000 1.022 237 V CA -0.221 62.138 62.300 0.098 0.000 0.850 237 V CB 1.136 33.096 31.823 0.229 0.000 0.992 237 V HN 1.179 nan 8.190 nan 0.000 0.426 238 A N 3.812 126.605 122.820 -0.045 0.000 2.301 238 A HA 0.792 5.113 4.320 0.002 0.000 0.298 238 A C 0.219 177.727 177.584 -0.127 0.000 1.185 238 A CA -0.220 51.799 52.037 -0.029 0.000 0.830 238 A CB 0.570 19.596 19.000 0.043 0.000 1.112 238 A HN 0.743 nan 8.150 nan 0.000 0.508 239 T N 1.959 116.464 114.554 -0.080 0.000 2.887 239 T HA 0.603 4.954 4.350 0.002 0.000 0.288 239 T C -1.177 173.467 174.700 -0.093 0.000 1.021 239 T CA -0.275 61.752 62.100 -0.123 0.000 1.000 239 T CB 1.289 70.116 68.868 -0.069 0.000 1.034 239 T HN 0.626 nan 8.240 nan 0.000 0.467 240 L N 2.566 123.708 121.223 -0.134 0.000 2.482 240 L HA 0.773 5.114 4.340 0.002 0.000 0.269 240 L C -0.747 176.073 176.870 -0.085 0.000 0.967 240 L CA -0.640 54.154 54.840 -0.077 0.000 0.851 240 L CB 1.173 43.198 42.059 -0.056 0.000 1.242 240 L HN 0.791 nan 8.230 nan 0.000 0.404 241 A N 3.339 126.130 122.820 -0.048 0.000 2.309 241 A HA 0.659 4.980 4.320 0.002 0.000 0.290 241 A C 0.146 177.700 177.584 -0.050 0.000 1.206 241 A CA -0.038 51.966 52.037 -0.055 0.000 0.850 241 A CB 0.520 19.492 19.000 -0.047 0.000 1.118 241 A HN 0.784 nan 8.150 nan 0.000 0.523 242 S N 1.164 116.828 115.700 -0.060 0.000 2.632 242 S HA 0.260 4.731 4.470 0.002 0.000 0.271 242 S C 0.649 175.190 174.600 -0.098 0.000 1.260 242 S CA -0.291 57.861 58.200 -0.080 0.000 1.010 242 S CB 0.739 63.914 63.200 -0.043 0.000 0.965 242 S HN 0.698 nan 8.310 nan 0.000 0.534 243 E N 0.525 120.646 120.200 -0.132 0.000 2.481 243 E HA 0.139 4.490 4.350 0.002 0.000 0.198 243 E C 0.425 176.980 176.600 -0.075 0.000 1.027 243 E CA -0.022 56.319 56.400 -0.097 0.000 0.900 243 E CB 0.641 30.280 29.700 -0.101 0.000 0.993 243 E HN 0.805 nan 8.360 nan 0.000 0.482 244 T N -2.642 111.865 114.554 -0.079 0.000 2.819 244 T HA 0.462 4.813 4.350 0.002 0.000 0.271 244 T C 0.440 175.100 174.700 -0.066 0.000 0.986 244 T CA -0.863 61.206 62.100 -0.051 0.000 0.989 244 T CB 0.613 69.465 68.868 -0.026 0.000 1.396 244 T HN -0.127 nan 8.240 nan 0.000 0.597 245 L N 1.377 122.558 121.223 -0.070 0.000 2.472 245 L HA 0.359 4.701 4.340 0.002 0.000 0.260 245 L C -2.179 174.640 176.870 -0.084 0.000 1.209 245 L CA -2.170 52.619 54.840 -0.084 0.000 0.817 245 L CB -0.117 41.908 42.059 -0.057 0.000 1.106 245 L HN 0.470 nan 8.230 nan 0.000 0.479 246 P HA 0.059 nan 4.420 nan 0.000 0.265 246 P C -0.805 176.485 177.300 -0.017 0.000 1.193 246 P CA 0.160 63.203 63.100 -0.096 0.000 0.765 246 P CB 0.363 31.878 31.700 -0.307 0.000 0.823 247 L N 3.577 124.792 121.223 -0.015 0.000 2.350 247 L HA 0.252 4.593 4.340 0.002 0.000 0.275 247 L C 1.486 178.340 176.870 -0.027 0.000 1.099 247 L CA -0.260 54.561 54.840 -0.033 0.000 0.808 247 L CB 0.488 42.546 42.059 -0.002 0.000 1.149 247 L HN 0.380 nan 8.230 nan 0.000 0.442 248 L N 2.029 123.190 121.223 -0.104 0.000 2.575 248 L HA 0.422 4.763 4.340 0.002 0.000 0.228 248 L C 0.529 177.401 176.870 0.003 0.000 1.075 248 L CA 0.101 54.874 54.840 -0.113 0.000 0.867 248 L CB 0.371 42.265 42.059 -0.274 0.000 1.097 248 L HN 0.703 nan 8.230 nan 0.000 0.485 249 A N -0.160 122.653 122.820 -0.012 0.000 2.539 249 A HA 0.761 5.082 4.320 0.002 0.000 0.296 249 A C -1.521 176.057 177.584 -0.010 0.000 1.073 249 A CA -0.452 51.591 52.037 0.010 0.000 0.700 249 A CB 2.570 21.575 19.000 0.009 0.000 1.296 249 A HN -0.186 nan 8.150 nan 0.000 0.405 250 V N 0.118 120.026 119.914 -0.010 0.000 3.077 250 V HA 0.845 4.966 4.120 0.002 0.000 0.299 250 V C -0.823 175.240 176.094 -0.051 0.000 1.276 250 V CA 0.579 62.842 62.300 -0.062 0.000 0.993 250 V CB 2.135 33.899 31.823 -0.099 0.000 1.076 250 V HN 1.635 nan 8.190 nan 0.000 0.434 251 T N 4.349 118.840 114.554 -0.105 0.000 2.816 251 T HA 0.705 5.056 4.350 0.002 0.000 0.299 251 T C -1.532 173.110 174.700 -0.097 0.000 1.230 251 T CA -0.263 61.824 62.100 -0.022 0.000 1.007 251 T CB 1.341 70.227 68.868 0.030 0.000 1.289 251 T HN 0.475 nan 8.240 nan 0.000 0.508 252 F N 2.018 121.990 119.950 0.037 0.000 2.399 252 F HA 0.512 5.040 4.527 0.002 0.000 0.328 252 F C 1.429 177.252 175.800 0.039 0.000 1.084 252 F CA -0.551 57.476 58.000 0.043 0.000 1.053 252 F CB 1.228 40.272 39.000 0.073 0.000 1.209 252 F HN 0.533 nan 8.300 nan 0.000 0.502 253 I N -1.664 119.045 120.570 0.232 0.000 4.327 253 I HA 0.358 4.530 4.170 0.002 0.000 0.331 253 I C -0.168 176.054 176.117 0.175 0.000 1.348 253 I CA -0.015 61.384 61.300 0.166 0.000 1.152 253 I CB 0.503 38.567 38.000 0.105 0.000 1.151 253 I HN 0.531 nan 8.210 nan 0.000 0.410 254 T N -3.627 111.061 114.554 0.224 0.000 2.733 254 T HA 0.252 4.603 4.350 0.002 0.000 0.312 254 T C 0.208 175.046 174.700 0.230 0.000 1.590 254 T CA -0.544 61.661 62.100 0.176 0.000 1.005 254 T CB 1.614 70.566 68.868 0.140 0.000 1.528 254 T HN -0.046 nan 8.240 nan 0.000 0.496 255 E N 0.528 120.808 120.200 0.133 0.000 2.396 255 E HA -0.007 4.345 4.350 0.002 0.000 0.200 255 E C 1.119 177.867 176.600 0.246 0.000 1.023 255 E CA 1.132 57.589 56.400 0.095 0.000 0.857 255 E CB -0.119 29.609 29.700 0.046 0.000 0.775 255 E HN 0.618 nan 8.360 nan 0.000 0.525 256 S N -0.870 114.998 115.700 0.280 0.000 2.780 256 S HA 0.183 4.654 4.470 0.002 0.000 0.248 256 S C 0.103 174.872 174.600 0.281 0.000 1.036 256 S CA -0.340 58.054 58.200 0.325 0.000 1.061 256 S CB 1.109 64.437 63.200 0.213 0.000 1.037 256 S HN -0.111 nan 8.310 nan 0.000 0.584 257 S N 1.730 117.587 115.700 0.261 0.000 2.500 257 S HA 0.701 5.172 4.470 0.002 0.000 0.301 257 S C -0.874 173.774 174.600 0.079 0.000 1.092 257 S CA -0.543 57.750 58.200 0.155 0.000 1.030 257 S CB 1.332 64.600 63.200 0.114 0.000 1.031 257 S HN 0.249 nan 8.310 nan 0.000 0.483 258 L N 2.679 123.894 121.223 -0.014 0.000 2.381 258 L HA 0.735 5.076 4.340 0.002 0.000 0.268 258 L C -1.022 175.816 176.870 -0.052 0.000 0.997 258 L CA -0.940 53.811 54.840 -0.148 0.000 0.818 258 L CB 1.995 43.889 42.059 -0.275 0.000 1.310 258 L HN 0.315 nan 8.230 nan 0.000 0.416 259 V N 1.550 121.373 119.914 -0.151 0.000 2.604 259 V HA 0.909 5.030 4.120 0.002 0.000 0.305 259 V C -0.227 175.768 176.094 -0.165 0.000 1.043 259 V CA -0.367 61.803 62.300 -0.218 0.000 0.888 259 V CB 1.733 33.227 31.823 -0.549 0.000 0.995 259 V HN 0.912 nan 8.190 nan 0.000 0.429 260 A N 3.219 125.998 122.820 -0.068 0.000 2.593 260 A HA 1.082 5.403 4.320 0.002 0.000 0.290 260 A C -0.764 176.801 177.584 -0.031 0.000 1.126 260 A CA -0.102 51.922 52.037 -0.021 0.000 0.695 260 A CB 2.107 21.166 19.000 0.098 0.000 1.290 260 A HN 1.859 nan 8.150 nan 0.000 0.414 261 A N -1.226 121.566 122.820 -0.046 0.000 2.586 261 A HA 0.974 5.295 4.320 0.002 0.000 0.290 261 A C -0.000 177.511 177.584 -0.121 0.000 1.086 261 A CA 0.306 52.293 52.037 -0.083 0.000 0.665 261 A CB 0.795 19.753 19.000 -0.070 0.000 1.279 261 A HN 2.615 nan 8.150 nan 0.000 0.423 262 G N -1.039 107.647 108.800 -0.190 0.000 2.947 262 G HA2 0.330 4.291 3.960 0.002 0.000 0.115 262 G HA3 0.330 4.291 3.960 0.002 0.000 0.115 262 G C 0.131 174.848 174.900 -0.304 0.000 1.214 262 G CA 0.171 45.117 45.100 -0.256 0.000 1.324 262 G HN 0.707 nan 8.290 nan 0.000 0.645 263 H N 1.070 120.041 119.070 -0.165 0.000 2.555 263 H HA 0.091 4.649 4.556 0.002 0.000 0.269 263 H C 1.108 176.332 175.328 -0.173 0.000 0.988 263 H CA 1.073 57.039 56.048 -0.136 0.000 1.178 263 H CB 0.525 30.222 29.762 -0.109 0.000 1.373 263 H HN 0.271 nan 8.280 nan 0.000 0.588 264 D N -0.269 119.992 120.400 -0.232 0.000 2.323 264 D HA -0.002 4.639 4.640 0.002 0.000 0.209 264 D C 0.982 177.045 176.300 -0.395 0.000 0.973 264 D CA 0.373 54.113 54.000 -0.434 0.000 0.874 264 D CB 0.340 40.528 40.800 -1.021 0.000 0.930 264 D HN 0.299 nan 8.370 nan 0.000 0.521 265 C N -0.111 119.029 119.300 -0.267 0.000 4.534 265 C HA -0.201 4.260 4.460 0.002 0.000 0.275 265 C C -0.096 175.002 174.990 0.179 0.000 1.291 265 C CA -0.194 58.819 59.018 -0.009 0.000 1.876 265 C CB -3.186 24.634 27.740 0.134 0.000 1.339 265 C HN 0.394 nan 8.230 nan 0.000 0.746 266 F N -1.986 118.042 119.950 0.129 0.000 2.619 266 F HA 0.878 5.406 4.527 0.002 0.000 0.308 266 F C -2.802 173.000 175.800 0.003 0.000 1.097 266 F CA -3.068 55.009 58.000 0.128 0.000 0.953 266 F CB 0.532 39.608 39.000 0.126 0.000 1.287 266 F HN -0.155 nan 8.300 nan 0.000 0.446 267 P HA 0.446 nan 4.420 nan 0.000 0.277 267 P C -0.986 176.358 177.300 0.073 0.000 1.240 267 P CA -0.265 62.800 63.100 -0.058 0.000 0.798 267 P CB 2.155 33.609 31.700 -0.410 0.000 0.979 268 V N -0.243 119.678 119.914 0.012 0.000 3.078 268 V HA 0.656 4.777 4.120 0.002 0.000 0.311 268 V C -0.928 175.056 176.094 -0.183 0.000 1.138 268 V CA -1.243 61.041 62.300 -0.026 0.000 1.007 268 V CB 1.836 33.729 31.823 0.116 0.000 1.045 268 V HN 0.417 nan 8.190 nan 0.000 0.432 269 L N 2.157 123.168 121.223 -0.354 0.000 2.317 269 L HA 0.846 5.187 4.340 0.002 0.000 0.281 269 L C -1.237 175.318 176.870 -0.526 0.000 1.024 269 L CA -0.097 54.550 54.840 -0.322 0.000 0.810 269 L CB 1.402 43.314 42.059 -0.244 0.000 1.240 269 L HN 0.705 nan 8.230 nan 0.000 0.427 270 F N 1.493 121.408 119.950 -0.059 0.000 2.577 270 F HA 0.733 5.261 4.527 0.002 0.000 0.318 270 F C 0.021 175.813 175.800 -0.014 0.000 1.065 270 F CA -0.399 57.590 58.000 -0.018 0.000 0.929 270 F CB 2.576 41.556 39.000 -0.034 0.000 1.237 270 F HN 0.556 nan 8.300 nan 0.000 0.468 271 T N -0.789 113.899 114.554 0.223 0.000 2.893 271 T HA 0.471 4.822 4.350 0.002 0.000 0.293 271 T C -1.828 173.017 174.700 0.241 0.000 1.027 271 T CA -0.717 61.488 62.100 0.174 0.000 0.988 271 T CB 1.604 70.527 68.868 0.091 0.000 1.043 271 T HN 0.470 nan 8.240 nan 0.000 0.461 272 Y N 2.324 122.674 120.300 0.083 0.000 2.334 272 Y HA 0.442 4.993 4.550 0.002 0.000 0.336 272 Y C -0.460 175.474 175.900 0.058 0.000 0.960 272 Y CA -1.546 56.596 58.100 0.071 0.000 1.164 272 Y CB 1.300 39.816 38.460 0.092 0.000 1.155 272 Y HN 0.823 nan 8.280 nan 0.000 0.478 273 D N 4.157 124.362 120.400 -0.325 0.000 2.422 273 D HA 0.029 4.670 4.640 0.002 0.000 0.227 273 D C 0.986 176.859 176.300 -0.710 0.000 1.190 273 D CA 0.372 54.157 54.000 -0.358 0.000 0.905 273 D CB 1.318 42.018 40.800 -0.166 0.000 1.034 273 D HN 0.776 nan 8.370 nan 0.000 0.507 274 S N 3.078 118.350 115.700 -0.713 0.000 2.380 274 S HA -0.259 4.212 4.470 0.002 0.000 0.229 274 S C 1.902 176.315 174.600 -0.312 0.000 1.043 274 S CA 1.765 59.598 58.200 -0.613 0.000 1.038 274 S CB 0.072 63.127 63.200 -0.242 0.000 0.872 274 S HN 0.616 nan 8.310 nan 0.000 0.456 275 A N 0.917 123.613 122.820 -0.207 0.000 1.877 275 A HA 0.238 4.559 4.320 0.002 0.000 0.216 275 A C 2.346 179.874 177.584 -0.093 0.000 1.186 275 A CA 1.819 53.788 52.037 -0.114 0.000 0.620 275 A CB -1.182 17.768 19.000 -0.082 0.000 0.822 275 A HN 0.792 nan 8.150 nan 0.000 0.443 276 A N -1.663 121.091 122.820 -0.110 0.000 2.218 276 A HA 0.417 4.738 4.320 0.002 0.000 0.209 276 A C 1.701 179.263 177.584 -0.037 0.000 1.168 276 A CA 1.124 53.125 52.037 -0.060 0.000 0.804 276 A CB -1.007 17.965 19.000 -0.046 0.000 0.834 276 A HN 1.946 nan 8.150 nan 0.000 0.482 277 G N -0.247 108.503 108.800 -0.083 0.000 2.338 277 G HA2 -0.279 3.682 3.960 0.002 0.000 0.296 277 G HA3 -0.279 3.682 3.960 0.002 0.000 0.296 277 G C -0.033 174.960 174.900 0.154 0.000 1.040 277 G CA 0.919 46.064 45.100 0.074 0.000 1.004 277 G HN 0.783 nan 8.290 nan 0.000 0.509 278 K N -0.374 120.087 120.400 0.103 0.000 2.468 278 K HA 0.658 4.979 4.320 0.002 0.000 0.252 278 K C -0.024 176.689 176.600 0.189 0.000 0.932 278 K CA -1.096 55.268 56.287 0.129 0.000 0.794 278 K CB 1.230 33.766 32.500 0.058 0.000 1.241 278 K HN 0.123 nan 8.250 nan 0.000 0.428 279 L N 2.130 123.463 121.223 0.183 0.000 2.357 279 L HA 0.426 4.767 4.340 0.002 0.000 0.273 279 L C -0.395 176.587 176.870 0.187 0.000 1.080 279 L CA -0.318 54.638 54.840 0.193 0.000 0.803 279 L CB 1.870 43.976 42.059 0.078 0.000 1.174 279 L HN 0.657 nan 8.230 nan 0.000 0.443 280 S N 1.603 117.448 115.700 0.242 0.000 2.540 280 S HA 0.396 4.867 4.470 0.002 0.000 0.275 280 S C -0.931 173.845 174.600 0.294 0.000 1.123 280 S CA -0.551 57.790 58.200 0.234 0.000 0.907 280 S CB 1.647 64.927 63.200 0.134 0.000 1.081 280 S HN 0.331 nan 8.310 nan 0.000 0.476 281 F N 2.800 122.795 119.950 0.075 0.000 2.506 281 F HA 0.478 5.006 4.527 0.002 0.000 0.371 281 F C 1.194 176.902 175.800 -0.153 0.000 1.078 281 F CA -0.550 57.380 58.000 -0.117 0.000 1.195 281 F CB 0.440 39.395 39.000 -0.073 0.000 1.099 281 F HN 0.698 nan 8.300 nan 0.000 0.548 282 G N 3.423 111.784 108.800 -0.732 0.000 3.088 282 G HA2 0.419 4.380 3.960 0.002 0.000 0.217 282 G HA3 0.419 4.380 3.960 0.002 0.000 0.217 282 G C 0.601 174.975 174.900 -0.876 0.000 1.159 282 G CA 0.282 45.012 45.100 -0.617 0.000 0.760 282 G HN 1.353 nan 8.290 nan 0.000 0.550 283 G N -0.380 107.329 108.800 -1.818 0.000 2.707 283 G HA2 -0.177 3.784 3.960 0.002 0.000 0.686 283 G HA3 -0.177 3.784 3.960 0.002 0.000 0.686 283 G C -0.133 174.430 174.900 -0.561 0.000 1.315 283 G CA -0.710 43.599 45.100 -1.318 0.000 0.832 283 G HN 0.429 nan 8.290 nan 0.000 0.573 284 R N -0.939 119.425 120.500 -0.228 0.000 2.873 284 R HA 0.280 4.622 4.340 0.002 0.000 0.267 284 R C 1.022 177.241 176.300 -0.134 0.000 1.009 284 R CA 0.674 56.691 56.100 -0.139 0.000 1.152 284 R CB -0.011 30.133 30.300 -0.260 0.000 1.047 284 R HN 0.528 nan 8.270 nan 0.000 0.470 285 L N 0.033 121.209 121.223 -0.078 0.000 3.174 285 L HA 0.144 4.485 4.340 0.002 0.000 0.283 285 L C -0.009 176.911 176.870 0.083 0.000 1.187 285 L CA -0.056 54.769 54.840 -0.025 0.000 1.018 285 L CB 0.527 42.556 42.059 -0.050 0.000 1.433 285 L HN 0.464 nan 8.230 nan 0.000 0.593 286 D N 2.099 122.537 120.400 0.065 0.000 2.493 286 D HA 0.295 4.936 4.640 0.002 0.000 0.235 286 D C -0.570 175.758 176.300 0.047 0.000 1.117 286 D CA -0.129 54.016 54.000 0.242 0.000 0.930 286 D CB 0.892 41.916 40.800 0.372 0.000 1.010 286 D HN -0.060 nan 8.370 nan 0.000 0.514 287 V N 2.558 122.502 119.914 0.050 0.000 2.384 287 V HA 0.654 4.775 4.120 0.002 0.000 0.287 287 V C -1.449 174.648 176.094 0.005 0.000 1.020 287 V CA -1.372 60.919 62.300 -0.015 0.000 0.850 287 V CB 0.707 32.513 31.823 -0.030 0.000 0.987 287 V HN 0.331 nan 8.190 nan 0.000 0.436 320 G N -0.072 108.736 108.800 0.013 0.000 4.729 320 G HA2 0.570 4.531 3.960 0.002 0.000 0.258 320 G HA3 0.570 4.531 3.960 0.002 0.000 0.258 320 G C -1.296 173.618 174.900 0.024 0.000 1.188 320 G CA -0.029 45.079 45.100 0.014 0.000 0.866 320 G HN 0.489 nan 8.290 nan 0.000 0.562 321 L N 0.786 122.023 121.223 0.024 0.000 2.333 321 L HA 0.508 4.849 4.340 0.002 0.000 0.269 321 L C 0.361 177.250 176.870 0.033 0.000 1.010 321 L CA -1.074 53.793 54.840 0.045 0.000 0.818 321 L CB 2.107 44.205 42.059 0.065 0.000 1.306 321 L HN 0.287 nan 8.230 nan 0.000 0.430 322 D N -1.781 118.649 120.400 0.050 0.000 2.342 322 D HA 0.066 4.707 4.640 0.002 0.000 0.221 322 D C 0.183 176.511 176.300 0.048 0.000 1.101 322 D CA -0.084 53.933 54.000 0.029 0.000 0.837 322 D CB 0.087 40.895 40.800 0.013 0.000 0.938 322 D HN 0.358 nan 8.370 nan 0.000 0.508 323 S N -0.866 114.892 115.700 0.097 0.000 2.593 323 S HA 0.365 4.836 4.470 0.002 0.000 0.297 323 S C 0.839 175.481 174.600 0.069 0.000 1.112 323 S CA -0.864 57.436 58.200 0.166 0.000 1.043 323 S CB 1.890 65.291 63.200 0.336 0.000 1.054 323 S HN -0.051 nan 8.310 nan 0.000 0.516 324 L N 1.284 122.556 121.223 0.083 0.000 1.994 324 L HA 0.031 4.372 4.340 0.002 0.000 0.208 324 L C 1.127 177.776 176.870 -0.369 0.000 1.071 324 L CA 1.802 56.533 54.840 -0.183 0.000 0.745 324 L CB -1.015 40.961 42.059 -0.137 0.000 0.892 324 L HN 0.724 nan 8.230 nan 0.000 0.431 325 H N 0.353 119.473 119.070 0.083 0.000 2.652 325 H HA 0.129 4.686 4.556 0.002 0.000 0.349 325 H C 0.542 175.903 175.328 0.056 0.000 1.099 325 H CA -0.115 56.017 56.048 0.139 0.000 1.417 325 H CB 1.050 30.978 29.762 0.276 0.000 1.457 325 H HN -0.023 nan 8.280 nan 0.000 0.568 326 K N 1.818 122.314 120.400 0.160 0.000 2.372 326 K HA 0.135 4.456 4.320 0.002 0.000 0.200 326 K C 0.241 176.911 176.600 0.117 0.000 1.022 326 K CA -0.059 56.285 56.287 0.096 0.000 1.125 326 K CB 0.258 32.781 32.500 0.039 0.000 0.855 326 K HN 0.505 nan 8.250 nan 0.000 0.524 327 N N -0.717 118.074 118.700 0.151 0.000 3.020 327 N HA 0.138 4.879 4.740 0.002 0.000 0.248 327 N C -1.239 174.310 175.510 0.064 0.000 1.480 327 N CA -0.391 52.720 53.050 0.102 0.000 0.874 327 N CB 1.440 39.980 38.487 0.089 0.000 1.433 327 N HN -0.266 nan 8.380 nan 0.000 0.530 328 S N 0.157 115.865 115.700 0.014 0.000 2.593 328 S HA 0.059 4.530 4.470 0.002 0.000 0.300 328 S C 0.087 174.594 174.600 -0.154 0.000 1.267 328 S CA -0.264 57.873 58.200 -0.106 0.000 1.065 328 S CB 0.010 63.084 63.200 -0.209 0.000 0.807 328 S HN 0.266 nan 8.310 nan 0.000 0.499 329 V N 3.927 123.717 119.914 -0.207 0.000 2.432 329 V HA 0.233 4.354 4.120 0.002 0.000 0.275 329 V C 1.058 177.044 176.094 -0.180 0.000 1.043 329 V CA -0.096 62.067 62.300 -0.228 0.000 0.925 329 V CB 1.222 32.922 31.823 -0.204 0.000 0.985 329 V HN 1.066 nan 8.190 nan 0.000 0.466 330 S N 2.434 118.065 115.700 -0.116 0.000 2.540 330 S HA 0.257 4.728 4.470 0.002 0.000 0.222 330 S C 0.245 174.829 174.600 -0.026 0.000 1.008 330 S CA -0.260 57.884 58.200 -0.093 0.000 0.939 330 S CB 0.254 63.405 63.200 -0.082 0.000 0.865 330 S HN 0.766 nan 8.310 nan 0.000 0.499 331 Q N 0.022 119.844 119.800 0.038 0.000 2.353 331 Q HA 0.684 5.025 4.340 0.002 0.000 0.275 331 Q C -2.222 173.911 176.000 0.222 0.000 1.029 331 Q CA -0.790 55.069 55.803 0.093 0.000 0.848 331 Q CB 2.140 30.903 28.738 0.042 0.000 1.390 331 Q HN 0.456 nan 8.270 nan 0.000 0.401 332 I N 2.153 122.844 120.570 0.201 0.000 2.619 332 I HA 0.659 4.830 4.170 0.002 0.000 0.292 332 I C -1.653 174.631 176.117 0.277 0.000 1.100 332 I CA -0.370 61.089 61.300 0.265 0.000 1.043 332 I CB 2.159 40.215 38.000 0.094 0.000 1.239 332 I HN 0.824 nan 8.210 nan 0.000 0.420 333 S N 5.510 121.449 115.700 0.399 0.000 2.546 333 S HA 0.587 5.058 4.470 0.002 0.000 0.274 333 S C -1.055 173.745 174.600 0.333 0.000 1.121 333 S CA -0.787 57.632 58.200 0.364 0.000 0.887 333 S CB 1.805 65.306 63.200 0.501 0.000 1.094 333 S HN 0.384 nan 8.310 nan 0.000 0.474 334 V N 3.599 123.664 119.914 0.252 0.000 2.439 334 V HA 0.177 4.298 4.120 0.002 0.000 0.271 334 V C 1.053 177.226 176.094 0.131 0.000 1.040 334 V CA -0.185 62.248 62.300 0.221 0.000 1.002 334 V CB 0.361 32.294 31.823 0.184 0.000 1.000 334 V HN 0.932 nan 8.190 nan 0.000 0.477 335 L N 3.830 125.089 121.223 0.061 0.000 2.162 335 L HA 0.113 4.454 4.340 0.002 0.000 0.205 335 L C 0.786 177.605 176.870 -0.085 0.000 1.086 335 L CA 0.826 55.582 54.840 -0.140 0.000 0.778 335 L CB 0.257 42.144 42.059 -0.286 0.000 0.928 335 L HN 0.850 nan 8.230 nan 0.000 0.446 336 S N -2.560 113.137 115.700 -0.006 0.000 2.542 336 S HA 0.599 5.070 4.470 0.002 0.000 0.276 336 S C 0.067 174.694 174.600 0.045 0.000 1.148 336 S CA -0.168 58.035 58.200 0.005 0.000 0.886 336 S CB 1.802 64.987 63.200 -0.026 0.000 1.109 336 S HN 0.296 nan 8.310 nan 0.000 0.458 337 G N 0.478 109.304 108.800 0.044 0.000 2.179 337 G HA2 0.349 4.310 3.960 0.002 0.000 0.220 337 G HA3 0.349 4.310 3.960 0.002 0.000 0.220 337 G C 1.398 176.339 174.900 0.069 0.000 0.990 337 G CA 0.437 45.570 45.100 0.056 0.000 0.646 337 G HN 2.583 nan 8.290 nan 0.000 0.517 338 G N -0.184 108.661 108.800 0.075 0.000 2.907 338 G HA2 -0.183 3.778 3.960 0.002 0.000 0.242 338 G HA3 -0.183 3.778 3.960 0.002 0.000 0.242 338 G C 0.547 175.512 174.900 0.108 0.000 1.448 338 G CA 0.572 45.724 45.100 0.086 0.000 0.911 338 G HN 0.956 nan 8.290 nan 0.000 0.553 339 K N 0.444 120.913 120.400 0.114 0.000 2.525 339 K HA 0.253 4.574 4.320 0.002 0.000 0.192 339 K C 2.464 179.134 176.600 0.117 0.000 1.029 339 K CA 0.954 57.328 56.287 0.144 0.000 1.029 339 K CB -0.022 32.575 32.500 0.162 0.000 0.814 339 K HN 0.609 nan 8.250 nan 0.000 0.503 340 A N 1.350 124.219 122.820 0.082 0.000 1.862 340 A HA 0.004 4.325 4.320 0.002 0.000 0.211 340 A C 1.235 178.865 177.584 0.078 0.000 1.220 340 A CA 0.960 53.035 52.037 0.064 0.000 0.616 340 A CB 0.174 19.198 19.000 0.041 0.000 0.878 340 A HN 0.028 nan 8.150 nan 0.000 0.453 341 K N 0.072 120.517 120.400 0.075 0.000 2.954 341 K HA 0.278 4.599 4.320 0.002 0.000 0.171 341 K C -0.889 175.762 176.600 0.085 0.000 1.079 341 K CA -0.515 55.817 56.287 0.075 0.000 0.908 341 K CB -0.197 32.336 32.500 0.055 0.000 1.142 341 K HN 0.377 nan 8.250 nan 0.000 0.613 342 C N 1.695 121.062 119.300 0.112 0.000 2.634 342 C HA 0.276 4.737 4.460 0.002 0.000 0.418 342 C C 1.586 176.658 174.990 0.136 0.000 1.373 342 C CA 0.758 59.858 59.018 0.136 0.000 1.756 342 C CB -0.523 27.325 27.740 0.180 0.000 2.589 342 C HN 0.879 nan 8.230 nan 0.000 0.602 343 S N 3.512 119.282 115.700 0.116 0.000 2.575 343 S HA 0.256 4.727 4.470 0.002 0.000 0.230 343 S C 0.156 174.804 174.600 0.079 0.000 1.062 343 S CA -0.111 58.142 58.200 0.089 0.000 0.913 343 S CB 0.026 63.255 63.200 0.049 0.000 0.837 343 S HN 0.900 nan 8.310 nan 0.000 0.487 344 Q N 0.358 120.208 119.800 0.083 0.000 2.359 344 Q HA 0.623 4.964 4.340 0.002 0.000 0.274 344 Q C -1.874 174.206 176.000 0.133 0.000 1.074 344 Q CA -0.792 55.022 55.803 0.017 0.000 0.810 344 Q CB 2.648 31.356 28.738 -0.051 0.000 1.342 344 Q HN 0.540 nan 8.270 nan 0.000 0.427 345 F N -1.340 118.691 119.950 0.136 0.000 2.613 345 F HA 0.752 5.280 4.527 0.002 0.000 0.310 345 F C -1.112 174.854 175.800 0.277 0.000 1.085 345 F CA -1.348 56.747 58.000 0.158 0.000 0.945 345 F CB 0.830 39.921 39.000 0.151 0.000 1.298 345 F HN 0.570 nan 8.300 nan 0.000 0.455 346 C N 2.409 122.035 119.300 0.545 0.000 2.391 346 C HA 0.938 5.399 4.460 0.002 0.000 0.339 346 C C -0.256 175.101 174.990 0.613 0.000 1.205 346 C CA 0.438 59.773 59.018 0.528 0.000 1.937 346 C CB 0.775 28.812 27.740 0.496 0.000 2.341 346 C HN 1.181 nan 8.230 nan 0.000 0.516 347 T N 1.879 116.793 114.554 0.601 0.000 2.900 347 T HA 0.824 5.175 4.350 0.002 0.000 0.295 347 T C -0.568 174.357 174.700 0.376 0.000 1.044 347 T CA -0.341 62.079 62.100 0.533 0.000 0.995 347 T CB 1.575 70.854 68.868 0.685 0.000 1.072 347 T HN 1.013 nan 8.240 nan 0.000 0.473 348 T N -0.829 113.873 114.554 0.247 0.000 2.909 348 T HA 0.875 5.226 4.350 0.002 0.000 0.299 348 T C 0.011 174.725 174.700 0.023 0.000 1.073 348 T CA -0.606 61.596 62.100 0.171 0.000 0.999 348 T CB 1.744 70.744 68.868 0.221 0.000 1.098 348 T HN 1.251 nan 8.240 nan 0.000 0.477 349 G N 0.418 109.217 108.800 -0.002 0.000 2.866 349 G HA2 0.525 4.486 3.960 0.002 0.000 0.289 349 G HA3 0.525 4.486 3.960 0.002 0.000 0.289 349 G C 0.178 175.089 174.900 0.018 0.000 1.396 349 G CA -1.148 43.917 45.100 -0.058 0.000 0.848 349 G HN 0.729 nan 8.290 nan 0.000 0.515 350 M N 1.082 120.684 119.600 0.003 0.000 2.722 350 M HA 0.085 4.566 4.480 0.002 0.000 0.238 350 M C 1.336 177.671 176.300 0.058 0.000 1.098 350 M CA 0.722 56.036 55.300 0.023 0.000 1.062 350 M CB 0.040 32.647 32.600 0.011 0.000 1.573 350 M HN 0.615 nan 8.290 nan 0.000 0.531 351 D N -1.205 119.259 120.400 0.107 0.000 2.360 351 D HA 0.104 4.746 4.640 0.002 0.000 0.210 351 D C 1.330 177.711 176.300 0.134 0.000 1.047 351 D CA 0.859 54.943 54.000 0.140 0.000 0.854 351 D CB -0.013 40.919 40.800 0.221 0.000 0.936 351 D HN 0.355 nan 8.370 nan 0.000 0.514 352 G N -0.265 108.600 108.800 0.109 0.000 2.157 352 G HA2 -0.124 3.837 3.960 0.002 0.000 0.248 352 G HA3 -0.124 3.837 3.960 0.002 0.000 0.248 352 G C 0.533 175.455 174.900 0.037 0.000 0.979 352 G CA 0.023 45.162 45.100 0.066 0.000 0.650 352 G HN 0.794 nan 8.290 nan 0.000 0.529 353 G N -0.784 108.069 108.800 0.088 0.000 2.417 353 G HA2 0.678 4.639 3.960 0.002 0.000 0.334 353 G HA3 0.678 4.639 3.960 0.002 0.000 0.334 353 G C -0.312 174.563 174.900 -0.042 0.000 1.150 353 G CA -0.383 44.584 45.100 -0.223 0.000 0.923 353 G HN 0.469 nan 8.290 nan 0.000 0.485 354 M N 1.906 121.338 119.600 -0.279 0.000 2.190 354 M HA 0.482 4.963 4.480 0.002 0.000 0.312 354 M C -0.916 175.315 176.300 -0.115 0.000 0.990 354 M CA -0.478 54.810 55.300 -0.021 0.000 0.927 354 M CB 1.419 34.046 32.600 0.045 0.000 1.571 354 M HN 0.340 nan 8.290 nan 0.000 0.427 355 S N 5.700 121.462 115.700 0.103 0.000 2.509 355 S HA 0.715 5.186 4.470 0.002 0.000 0.297 355 S C -0.319 174.251 174.600 -0.050 0.000 1.118 355 S CA -0.651 57.491 58.200 -0.096 0.000 1.074 355 S CB 1.501 64.591 63.200 -0.184 0.000 1.038 355 S HN 0.699 nan 8.310 nan 0.000 0.498 356 I N 2.519 122.936 120.570 -0.254 0.000 2.389 356 I HA 0.386 4.557 4.170 0.002 0.000 0.288 356 I C -1.325 174.559 176.117 -0.388 0.000 0.999 356 I CA -0.531 60.682 61.300 -0.145 0.000 1.129 356 I CB 1.161 39.139 38.000 -0.036 0.000 1.288 356 I HN 0.586 nan 8.210 nan 0.000 0.444 357 W N 4.763 125.841 121.300 -0.371 0.000 2.551 357 W HA 0.407 5.068 4.660 0.002 0.000 0.330 357 W C -0.054 176.167 176.519 -0.496 0.000 1.063 357 W CA -0.540 56.496 57.345 -0.513 0.000 1.222 357 W CB 0.856 29.765 29.460 -0.917 0.000 1.349 357 W HN 0.306 nan 8.180 nan 0.000 0.536 358 D N 1.543 121.903 120.400 -0.068 0.000 2.256 358 D HA 0.200 4.841 4.640 0.002 0.000 0.240 358 D C 0.674 176.985 176.300 0.019 0.000 1.062 358 D CA -0.221 53.753 54.000 -0.043 0.000 0.832 358 D CB 2.479 43.262 40.800 -0.028 0.000 1.135 358 D HN 0.229 nan 8.370 nan 0.000 0.484 359 V N 5.451 125.394 119.914 0.048 0.000 2.453 359 V HA -0.210 3.911 4.120 0.002 0.000 0.247 359 V C 2.511 178.648 176.094 0.072 0.000 1.048 359 V CA 1.682 64.045 62.300 0.105 0.000 1.049 359 V CB -0.592 31.318 31.823 0.146 0.000 0.672 359 V HN 0.617 nan 8.190 nan 0.000 0.457 360 R N 0.563 121.092 120.500 0.048 0.000 2.090 360 R HA -0.057 4.284 4.340 0.002 0.000 0.228 360 R C 2.181 178.498 176.300 0.029 0.000 1.110 360 R CA 1.669 57.790 56.100 0.034 0.000 0.973 360 R CB -0.780 29.534 30.300 0.023 0.000 0.869 360 R HN 0.408 nan 8.270 nan 0.000 0.440 361 S N 1.512 117.229 115.700 0.027 0.000 2.402 361 S HA -0.001 4.470 4.470 0.002 0.000 0.229 361 S C 1.939 176.562 174.600 0.039 0.000 1.021 361 S CA 1.090 59.304 58.200 0.023 0.000 0.974 361 S CB -0.176 63.032 63.200 0.014 0.000 0.800 361 S HN 0.233 nan 8.310 nan 0.000 0.484 362 L N 1.105 122.364 121.223 0.060 0.000 2.131 362 L HA -0.015 4.326 4.340 0.002 0.000 0.206 362 L C 2.437 179.332 176.870 0.043 0.000 1.087 362 L CA 1.047 55.931 54.840 0.073 0.000 0.767 362 L CB -0.463 41.663 42.059 0.112 0.000 0.917 362 L HN 0.287 nan 8.230 nan 0.000 0.441 363 E N -0.430 119.793 120.200 0.038 0.000 2.204 363 E HA -0.138 4.213 4.350 0.002 0.000 0.194 363 E C 2.204 178.812 176.600 0.013 0.000 0.989 363 E CA 1.131 57.544 56.400 0.022 0.000 0.824 363 E CB 0.093 29.808 29.700 0.026 0.000 0.756 363 E HN 0.383 nan 8.360 nan 0.000 0.477 364 S N 0.647 116.356 115.700 0.015 0.000 2.356 364 S HA -0.016 4.455 4.470 0.002 0.000 0.219 364 S C 2.126 176.730 174.600 0.006 0.000 1.036 364 S CA 0.685 58.890 58.200 0.009 0.000 0.965 364 S CB -0.029 63.175 63.200 0.008 0.000 0.864 364 S HN 0.343 nan 8.310 nan 0.000 0.471 365 A N 0.428 123.255 122.820 0.011 0.000 2.125 365 A HA 0.085 4.406 4.320 0.002 0.000 0.219 365 A C 0.400 177.984 177.584 0.000 0.000 1.156 365 A CA 1.042 53.084 52.037 0.008 0.000 0.671 365 A CB -0.258 18.753 19.000 0.018 0.000 0.794 365 A HN 0.355 nan 8.150 nan 0.000 0.459 366 L N 0.578 121.800 121.223 -0.002 0.000 2.433 366 L HA 0.227 4.568 4.340 0.002 0.000 0.256 366 L C 1.341 178.200 176.870 -0.018 0.000 1.063 366 L CA -0.413 54.418 54.840 -0.016 0.000 0.922 366 L CB 1.424 43.467 42.059 -0.025 0.000 1.238 366 L HN 0.280 nan 8.230 nan 0.000 0.466 367 K N 1.082 121.473 120.400 -0.015 0.000 2.286 367 K HA -0.206 4.115 4.320 0.002 0.000 0.203 367 K C 0.575 177.163 176.600 -0.020 0.000 1.045 367 K CA 2.138 58.417 56.287 -0.014 0.000 0.935 367 K CB -0.215 32.278 32.500 -0.012 0.000 0.737 367 K HN 0.683 nan 8.250 nan 0.000 0.460 368 D N -0.095 120.287 120.400 -0.029 0.000 2.339 368 D HA 0.029 4.670 4.640 0.002 0.000 0.217 368 D C 0.576 176.844 176.300 -0.052 0.000 1.050 368 D CA -0.500 53.477 54.000 -0.038 0.000 0.856 368 D CB -0.073 40.701 40.800 -0.044 0.000 0.922 368 D HN 0.068 nan 8.370 nan 0.000 0.518 369 L N 0.609 121.803 121.223 -0.048 0.000 2.461 369 L HA 0.192 4.533 4.340 0.002 0.000 0.272 369 L C 0.730 177.575 176.870 -0.043 0.000 1.197 369 L CA 0.373 55.179 54.840 -0.057 0.000 0.836 369 L CB 0.743 42.779 42.059 -0.038 0.000 1.105 369 L HN -0.136 nan 8.230 nan 0.000 0.477 370 K N 3.887 124.256 120.400 -0.052 0.000 3.216 370 K HA 0.580 4.901 4.320 0.002 0.000 0.207 370 K C -0.558 176.036 176.600 -0.010 0.000 1.115 370 K CA -0.167 56.101 56.287 -0.031 0.000 1.370 370 K CB 0.036 32.512 32.500 -0.040 0.000 1.892 370 K HN 0.493 nan 8.250 nan 0.000 0.473 371 I N 0.936 121.503 120.570 -0.005 0.000 7.187 371 I HA -0.267 3.904 4.170 0.002 0.000 0.126 371 I C -0.844 175.294 176.117 0.036 0.000 1.836 371 I CA -0.383 60.930 61.300 0.023 0.000 2.037 371 I CB -0.842 37.178 38.000 0.034 0.000 3.610 371 I HN 0.272 nan 8.210 nan 0.000 0.169 372 V N 0.000 119.947 119.914 0.054 0.000 2.409 372 V HA 0.000 4.121 4.120 0.002 0.000 0.244 372 V CA 0.000 62.337 62.300 0.062 0.000 1.235 372 V CB 0.000 31.859 31.823 0.060 0.000 1.184 372 V HN 0.000 nan 8.190 nan 0.000 0.556