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 3dxm_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 GELMFESSSS 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 0.000 177.465 177.584 -0.198 0.000 1.274 2 A CA 0.000 51.894 52.037 -0.238 0.000 0.836 2 A CB 0.000 18.897 19.000 -0.172 0.000 0.831 3 Y N 1.859 122.005 120.300 -0.257 0.000 2.352 3 Y HA 0.735 5.285 4.550 0.002 0.000 0.326 3 Y C -0.045 175.787 175.900 -0.112 0.000 1.166 3 Y CA 0.065 58.027 58.100 -0.230 0.000 1.182 3 Y CB 1.173 39.473 38.460 -0.267 0.000 1.216 3 Y HN 0.830 nan 8.280 nan 0.000 0.474 4 H N 2.236 120.852 119.070 -0.757 0.000 2.947 4 H HA 0.360 4.917 4.556 0.001 0.000 0.354 4 H C -1.570 173.174 175.328 -0.973 0.000 1.085 4 H CA -0.600 55.051 56.048 -0.662 0.000 1.253 4 H CB 1.670 31.034 29.762 -0.665 0.000 1.757 4 H HN 0.528 nan 8.280 nan 0.000 0.523 5 S N 4.936 119.897 115.700 -1.232 0.000 2.410 5 S HA 0.218 4.689 4.470 0.002 0.000 0.304 5 S C 0.249 174.289 174.600 -0.934 0.000 1.095 5 S CA -0.536 57.186 58.200 -0.797 0.000 1.089 5 S CB -0.161 62.870 63.200 -0.281 0.000 0.968 5 S HN 0.602 nan 8.310 nan 0.000 0.480 6 F N 4.795 124.437 119.950 -0.513 0.000 2.416 6 F HA 0.333 4.860 4.527 0.001 0.000 0.296 6 F C 0.807 176.492 175.800 -0.193 0.000 1.099 6 F CA 0.167 57.937 58.000 -0.382 0.000 1.427 6 F CB 0.249 38.992 39.000 -0.428 0.000 1.079 6 F HN 0.600 nan 8.300 nan 0.000 0.536 7 L N -4.239 116.991 121.223 0.011 0.000 3.119 7 L HA 0.377 4.718 4.340 0.002 0.000 0.283 7 L C 0.196 177.076 176.870 0.017 0.000 1.028 7 L CA -0.928 53.928 54.840 0.027 0.000 0.975 7 L CB 1.449 43.541 42.059 0.055 0.000 1.543 7 L HN -0.312 nan 8.230 nan 0.000 0.390 8 V N -3.638 116.291 119.914 0.025 0.000 3.650 8 V HA 0.387 4.508 4.120 0.002 0.000 0.271 8 V C 0.685 176.802 176.094 0.038 0.000 1.281 8 V CA 0.255 62.575 62.300 0.033 0.000 1.120 8 V CB -0.444 31.395 31.823 0.028 0.000 0.856 8 V HN 0.726 nan 8.190 nan 0.000 0.443 9 E N 1.170 121.388 120.200 0.029 0.000 2.254 9 E HA 0.414 4.765 4.350 0.002 0.000 0.261 9 E C -2.638 173.976 176.600 0.025 0.000 1.051 9 E CA -2.475 53.939 56.400 0.023 0.000 0.902 9 E CB 0.834 30.539 29.700 0.008 0.000 1.168 9 E HN 0.195 nan 8.360 nan 0.000 0.423 10 P HA -0.001 nan 4.420 nan 0.000 0.267 10 P C -0.683 176.615 177.300 -0.003 0.000 1.200 10 P CA 0.541 63.652 63.100 0.019 0.000 0.772 10 P CB 0.399 32.106 31.700 0.011 0.000 0.855 11 I N 2.275 122.848 120.570 0.005 0.000 2.306 11 I HA 0.049 4.220 4.170 0.002 0.000 0.288 11 I C 1.198 177.306 176.117 -0.015 0.000 1.036 11 I CA 0.116 61.402 61.300 -0.024 0.000 1.221 11 I CB 0.766 38.762 38.000 -0.007 0.000 1.385 11 I HN 0.353 nan 8.210 nan 0.000 0.472 12 S N 4.452 120.126 115.700 -0.043 0.000 2.368 12 S HA -0.095 4.376 4.470 0.002 0.000 0.225 12 S C 0.517 175.094 174.600 -0.038 0.000 1.030 12 S CA 0.560 58.735 58.200 -0.043 0.000 0.999 12 S CB -0.206 62.955 63.200 -0.064 0.000 0.844 12 S HN 0.848 nan 8.310 nan 0.000 0.459 13 C N 0.178 119.451 119.300 -0.044 0.000 3.292 13 C HA 0.760 5.221 4.460 0.002 0.000 0.338 13 C C -0.839 174.140 174.990 -0.019 0.000 1.323 13 C CA -1.240 57.748 59.018 -0.049 0.000 1.232 13 C CB 1.210 28.898 27.740 -0.088 0.000 1.517 13 C HN 0.657 nan 8.230 nan 0.000 0.470 14 H N 0.379 119.429 119.070 -0.034 0.000 2.990 14 H HA 0.876 5.433 4.556 0.001 0.000 0.343 14 H C -1.165 174.184 175.328 0.034 0.000 1.270 14 H CA -0.219 55.790 56.048 -0.066 0.000 1.118 14 H CB 1.615 31.321 29.762 -0.094 0.000 1.861 14 H HN 1.834 nan 8.280 nan 0.000 0.544 15 A N 0.986 123.926 122.820 0.199 0.000 2.555 15 A HA 0.468 4.789 4.320 0.002 0.000 0.297 15 A C -2.310 175.505 177.584 0.385 0.000 1.060 15 A CA -0.779 51.460 52.037 0.337 0.000 0.710 15 A CB 1.042 20.222 19.000 0.300 0.000 1.282 15 A HN 0.552 nan 8.150 nan 0.000 0.399 16 W N 2.131 123.641 121.300 0.351 0.000 2.578 16 W HA 0.538 5.200 4.660 0.002 0.000 0.346 16 W C 0.582 176.968 176.519 -0.221 0.000 1.075 16 W CA -0.150 57.273 57.345 0.131 0.000 1.233 16 W CB 1.286 30.813 29.460 0.112 0.000 1.358 16 W HN 0.867 nan 8.180 nan 0.000 0.574 17 N N 1.226 119.596 118.700 -0.550 0.000 2.327 17 N HA 0.094 4.835 4.740 0.002 0.000 0.257 17 N C 0.933 176.226 175.510 -0.362 0.000 1.281 17 N CA -0.335 52.025 53.050 -1.150 0.000 0.942 17 N CB 0.320 37.991 38.487 -1.360 0.000 1.199 17 N HN 0.553 nan 8.380 nan 0.000 0.532 18 K N -0.780 119.440 120.400 -0.300 0.000 2.020 18 K HA -0.182 4.139 4.320 0.002 0.000 0.212 18 K C 0.064 176.633 176.600 -0.051 0.000 1.050 18 K CA 1.844 58.068 56.287 -0.104 0.000 0.929 18 K CB -0.186 32.275 32.500 -0.066 0.000 0.714 18 K HN 0.505 nan 8.250 nan 0.000 0.443 19 D N 0.429 120.800 120.400 -0.048 0.000 2.336 19 D HA -0.010 4.631 4.640 0.002 0.000 0.229 19 D C -0.176 176.136 176.300 0.020 0.000 1.061 19 D CA 0.221 54.215 54.000 -0.010 0.000 0.875 19 D CB 0.301 41.101 40.800 0.001 0.000 0.904 19 D HN 0.157 nan 8.370 nan 0.000 0.525 20 R N -0.626 119.908 120.500 0.057 0.000 3.525 20 R HA -0.138 4.203 4.340 0.002 0.000 0.276 20 R C 0.724 177.210 176.300 0.310 0.000 1.116 20 R CA 0.434 56.643 56.100 0.182 0.000 0.745 20 R CB -3.433 26.813 30.300 -0.090 0.000 1.185 20 R HN 0.145 nan 8.270 nan 0.000 0.454 21 T N -0.520 114.177 114.554 0.239 0.000 3.022 21 T HA 0.135 4.486 4.350 0.002 0.000 0.250 21 T C 0.436 175.311 174.700 0.292 0.000 1.060 21 T CA 0.587 62.816 62.100 0.214 0.000 1.013 21 T CB 0.440 69.371 68.868 0.104 0.000 0.982 21 T HN 0.285 nan 8.240 nan 0.000 0.508 22 Q N 0.454 120.427 119.800 0.289 0.000 2.345 22 Q HA 0.602 4.943 4.340 0.002 0.000 0.275 22 Q C -1.605 174.438 176.000 0.072 0.000 1.063 22 Q CA -0.540 55.417 55.803 0.257 0.000 0.819 22 Q CB 3.196 32.093 28.738 0.265 0.000 1.356 22 Q HN 0.249 nan 8.270 nan 0.000 0.418 23 I N 1.016 121.528 120.570 -0.097 0.000 2.465 23 I HA 0.715 4.886 4.170 0.002 0.000 0.291 23 I C -1.320 174.678 176.117 -0.198 0.000 1.014 23 I CA -0.704 60.264 61.300 -0.552 0.000 1.093 23 I CB 1.350 38.498 38.000 -1.421 0.000 1.267 23 I HN 0.774 nan 8.210 nan 0.000 0.431 24 A N 8.617 131.390 122.820 -0.078 0.000 2.276 24 A HA 0.753 5.074 4.320 0.002 0.000 0.316 24 A C -0.658 176.803 177.584 -0.205 0.000 1.229 24 A CA -0.550 51.404 52.037 -0.138 0.000 0.851 24 A CB 0.546 19.408 19.000 -0.230 0.000 1.165 24 A HN 0.736 nan 8.150 nan 0.000 0.513 25 I N -0.346 120.084 120.570 -0.233 0.000 2.730 25 I HA 0.661 4.832 4.170 0.002 0.000 0.298 25 I C -0.713 175.265 176.117 -0.233 0.000 1.089 25 I CA -0.837 60.315 61.300 -0.246 0.000 1.041 25 I CB 1.830 39.585 38.000 -0.409 0.000 1.235 25 I HN 0.519 nan 8.210 nan 0.000 0.423 26 C N 7.252 126.428 119.300 -0.205 0.000 2.239 26 C HA 0.588 5.049 4.460 0.002 0.000 0.325 26 C C -2.027 172.842 174.990 -0.201 0.000 1.231 26 C CA -1.707 57.180 59.018 -0.218 0.000 1.652 26 C CB 0.663 28.302 27.740 -0.169 0.000 2.284 26 C HN 0.692 nan 8.230 nan 0.000 0.499 27 P HA 0.133 nan 4.420 nan 0.000 0.220 27 P C -0.077 177.152 177.300 -0.119 0.000 1.806 27 P CA 0.416 63.406 63.100 -0.183 0.000 0.976 27 P CB -0.528 31.036 31.700 -0.227 0.000 1.952 28 N N 0.732 119.380 118.700 -0.086 0.000 2.716 28 N HA -0.190 4.551 4.740 0.002 0.000 0.250 28 N C -0.399 175.081 175.510 -0.050 0.000 1.033 28 N CA 0.709 53.729 53.050 -0.050 0.000 0.727 28 N CB -1.201 37.267 38.487 -0.032 0.000 0.950 28 N HN 0.389 nan 8.380 nan 0.000 0.541 29 N N -1.409 117.254 118.700 -0.061 0.000 3.091 29 N HA 0.299 5.040 4.740 0.002 0.000 0.329 29 N C 0.007 175.586 175.510 0.115 0.000 1.430 29 N CA -0.378 52.649 53.050 -0.038 0.000 0.755 29 N CB 0.620 39.028 38.487 -0.133 0.000 1.626 29 N HN 0.173 nan 8.380 nan 0.000 0.614 30 H N -0.189 118.852 119.070 -0.049 0.000 2.586 30 H HA 0.365 4.922 4.556 0.001 0.000 0.273 30 H C -0.386 174.946 175.328 0.008 0.000 0.997 30 H CA 0.258 56.305 56.048 -0.002 0.000 1.177 30 H CB 0.562 30.347 29.762 0.039 0.000 1.471 30 H HN 0.403 nan 8.280 nan 0.000 0.538 31 E N -0.253 119.982 120.200 0.059 0.000 2.264 31 E HA 0.545 4.896 4.350 0.002 0.000 0.260 31 E C -0.809 175.695 176.600 -0.160 0.000 0.961 31 E CA -1.032 55.359 56.400 -0.015 0.000 0.834 31 E CB 2.985 32.710 29.700 0.042 0.000 1.230 31 E HN -0.205 nan 8.360 nan 0.000 0.412 32 V N 2.180 121.992 119.914 -0.170 0.000 2.444 32 V HA 0.226 4.347 4.120 0.002 0.000 0.294 32 V C -1.123 174.923 176.094 -0.081 0.000 1.022 32 V CA -0.813 61.338 62.300 -0.248 0.000 0.850 32 V CB 1.145 32.723 31.823 -0.408 0.000 0.992 32 V HN 0.575 nan 8.190 nan 0.000 0.426 33 H N 4.555 123.501 119.070 -0.207 0.000 2.458 33 H HA 0.619 5.176 4.556 0.002 0.000 0.330 33 H C -0.308 174.901 175.328 -0.198 0.000 1.111 33 H CA -0.921 55.013 56.048 -0.189 0.000 1.245 33 H CB 1.582 31.302 29.762 -0.069 0.000 1.456 33 H HN 0.476 nan 8.280 nan 0.000 0.488 34 I N 3.796 124.293 120.570 -0.123 0.000 2.354 34 I HA 0.219 4.389 4.170 0.002 0.000 0.292 34 I C -0.618 175.429 176.117 -0.116 0.000 0.989 34 I CA -0.604 60.663 61.300 -0.054 0.000 1.188 34 I CB 0.772 38.789 38.000 0.029 0.000 1.342 34 I HN 0.384 nan 8.210 nan 0.000 0.457 35 Y N 4.001 124.316 120.300 0.025 0.000 2.587 35 Y HA 0.590 5.141 4.550 0.002 0.000 0.337 35 Y C 0.019 176.142 175.900 0.372 0.000 1.065 35 Y CA -0.703 57.512 58.100 0.191 0.000 1.126 35 Y CB 1.826 40.400 38.460 0.189 0.000 1.279 35 Y HN 0.475 nan 8.280 nan 0.000 0.489 36 E N 1.229 121.796 120.200 0.611 0.000 2.372 36 E HA 0.355 4.706 4.350 0.002 0.000 0.279 36 E C -1.779 174.896 176.600 0.125 0.000 0.946 36 E CA -0.927 55.696 56.400 0.372 0.000 0.769 36 E CB 1.589 31.410 29.700 0.201 0.000 1.230 36 E HN 0.558 nan 8.360 nan 0.000 0.442 37 K N 1.189 121.425 120.400 -0.274 0.000 2.174 37 K HA 0.323 4.644 4.320 0.002 0.000 0.275 37 K C -0.738 175.724 176.600 -0.231 0.000 1.015 37 K CA -0.414 55.561 56.287 -0.520 0.000 0.933 37 K CB 1.635 33.654 32.500 -0.802 0.000 1.025 37 K HN 0.239 nan 8.250 nan 0.000 0.463 38 S N 1.645 117.228 115.700 -0.196 0.000 2.653 38 S HA 0.485 4.956 4.470 0.002 0.000 0.272 38 S C 0.201 174.726 174.600 -0.124 0.000 1.221 38 S CA 0.355 58.490 58.200 -0.109 0.000 1.149 38 S CB 0.246 63.415 63.200 -0.052 0.000 1.029 38 S HN 0.961 nan 8.310 nan 0.000 0.481 39 G N 5.257 113.984 108.800 -0.122 0.000 2.536 39 G HA2 -0.286 3.675 3.960 0.002 0.000 0.280 39 G HA3 -0.286 3.675 3.960 0.002 0.000 0.280 39 G C 0.189 174.991 174.900 -0.163 0.000 1.152 39 G CA 0.422 45.455 45.100 -0.111 0.000 0.970 39 G HN 0.641 nan 8.290 nan 0.000 0.549 40 N N 1.455 120.068 118.700 -0.144 0.000 2.273 40 N HA 0.292 5.033 4.740 0.002 0.000 0.231 40 N C -0.140 175.251 175.510 -0.200 0.000 1.134 40 N CA 0.226 53.171 53.050 -0.175 0.000 0.856 40 N CB 0.490 38.914 38.487 -0.104 0.000 1.068 40 N HN 0.302 nan 8.380 nan 0.000 0.510 41 K N -0.500 119.776 120.400 -0.206 0.000 2.208 41 K HA 0.348 4.669 4.320 0.002 0.000 0.247 41 K C -0.764 175.697 176.600 -0.232 0.000 0.953 41 K CA -0.462 55.740 56.287 -0.141 0.000 0.837 41 K CB 1.303 33.784 32.500 -0.032 0.000 1.131 41 K HN 0.024 nan 8.250 nan 0.000 0.431 42 W N 0.853 122.104 121.300 -0.083 0.000 2.433 42 W HA 0.435 5.096 4.660 0.001 0.000 0.315 42 W C -0.342 176.286 176.519 0.181 0.000 1.087 42 W CA -0.611 56.734 57.345 -0.000 0.000 1.205 42 W CB 1.474 30.795 29.460 -0.231 0.000 1.288 42 W HN 0.013 nan 8.180 nan 0.000 0.504 43 V N 3.173 123.381 119.914 0.491 0.000 2.638 43 V HA 0.227 4.348 4.120 0.002 0.000 0.306 43 V C -0.249 175.961 176.094 0.192 0.000 1.052 43 V CA -1.308 61.179 62.300 0.312 0.000 0.885 43 V CB 1.610 33.509 31.823 0.126 0.000 0.999 43 V HN 0.471 nan 8.190 nan 0.000 0.424 44 Q N 1.968 121.715 119.800 -0.090 0.000 2.296 44 Q HA 0.297 4.638 4.340 0.002 0.000 0.262 44 Q C 0.526 176.333 176.000 -0.321 0.000 0.981 44 Q CA -0.079 55.364 55.803 -0.601 0.000 0.905 44 Q CB 1.481 29.801 28.738 -0.697 0.000 1.186 44 Q HN 0.848 nan 8.270 nan 0.000 0.399 45 V N 0.545 120.266 119.914 -0.322 0.000 3.570 45 V HA 0.335 4.456 4.120 0.002 0.000 0.257 45 V C 0.187 175.934 176.094 -0.579 0.000 1.272 45 V CA 0.064 62.144 62.300 -0.368 0.000 1.079 45 V CB 0.283 31.918 31.823 -0.314 0.000 0.829 45 V HN 0.680 nan 8.190 nan 0.000 0.454 46 H N 0.315 119.313 119.070 -0.120 0.000 3.012 46 H HA 0.703 5.260 4.556 0.001 0.000 0.367 46 H C -1.415 173.791 175.328 -0.203 0.000 1.211 46 H CA -0.455 55.543 56.048 -0.084 0.000 1.139 46 H CB 2.604 32.381 29.762 0.025 0.000 1.838 46 H HN 0.345 nan 8.280 nan 0.000 0.550 47 E N 2.009 122.202 120.200 -0.013 0.000 2.316 47 E HA 0.250 4.601 4.350 0.002 0.000 0.254 47 E C -1.214 175.340 176.600 -0.076 0.000 0.902 47 E CA -0.730 55.615 56.400 -0.092 0.000 0.801 47 E CB 0.993 30.609 29.700 -0.141 0.000 1.270 47 E HN 0.169 nan 8.360 nan 0.000 0.414 48 L N 4.855 125.945 121.223 -0.221 0.000 2.282 48 L HA 0.330 4.671 4.340 0.002 0.000 0.287 48 L C -0.442 176.314 176.870 -0.190 0.000 1.075 48 L CA 0.023 54.583 54.840 -0.468 0.000 0.839 48 L CB 0.548 41.845 42.059 -1.270 0.000 1.219 48 L HN 0.314 nan 8.230 nan 0.000 0.434 49 K N 3.280 123.717 120.400 0.060 0.000 2.425 49 K HA 0.494 4.815 4.320 0.002 0.000 0.259 49 K C 0.126 176.828 176.600 0.170 0.000 0.978 49 K CA -0.361 56.003 56.287 0.128 0.000 0.883 49 K CB 2.361 34.920 32.500 0.097 0.000 1.110 49 K HN 0.339 nan 8.250 nan 0.000 0.436 50 E N 0.456 120.728 120.200 0.119 0.000 2.586 50 E HA 0.036 4.387 4.350 0.002 0.000 0.225 50 E C -0.364 176.154 176.600 -0.136 0.000 1.064 50 E CA 0.166 56.478 56.400 -0.145 0.000 1.695 50 E CB 0.324 29.660 29.700 -0.607 0.000 2.917 50 E HN 0.525 nan 8.360 nan 0.000 1.096 51 H N 0.754 119.839 119.070 0.026 0.000 2.948 51 H HA 0.088 4.645 4.556 0.002 0.000 0.351 51 H C 0.080 175.409 175.328 0.003 0.000 1.079 51 H CA 1.072 57.180 56.048 0.100 0.000 1.407 51 H CB 0.945 30.761 29.762 0.090 0.000 1.373 51 H HN 0.100 nan 8.280 nan 0.000 0.605 52 N N 0.826 119.569 118.700 0.071 0.000 2.234 52 N HA 0.143 4.884 4.740 0.002 0.000 0.227 52 N C -0.319 174.950 175.510 -0.401 0.000 1.151 52 N CA -0.119 52.891 53.050 -0.066 0.000 0.865 52 N CB 0.662 39.161 38.487 0.021 0.000 1.066 52 N HN 0.726 nan 8.380 nan 0.000 0.515 53 G N -0.803 107.643 108.800 -0.591 0.000 2.684 53 G HA2 0.238 4.199 3.960 0.002 0.000 0.290 53 G HA3 0.238 4.199 3.960 0.002 0.000 0.290 53 G C -1.574 173.000 174.900 -0.544 0.000 1.425 53 G CA -0.707 44.000 45.100 -0.656 0.000 0.822 53 G HN 0.224 nan 8.290 nan 0.000 0.482 54 Q N 0.112 119.780 119.800 -0.219 0.000 2.300 54 Q HA 0.284 4.625 4.340 0.002 0.000 0.280 54 Q C -0.094 175.811 176.000 -0.158 0.000 1.033 54 Q CA -0.164 55.621 55.803 -0.030 0.000 0.903 54 Q CB 0.745 29.494 28.738 0.018 0.000 1.195 54 Q HN 0.275 nan 8.270 nan 0.000 0.386 55 V N 4.248 124.056 119.914 -0.177 0.000 2.555 55 V HA 0.049 4.170 4.120 0.002 0.000 0.286 55 V C 1.243 177.226 176.094 -0.184 0.000 1.044 55 V CA 0.692 62.821 62.300 -0.285 0.000 1.026 55 V CB 1.033 32.695 31.823 -0.268 0.000 0.981 55 V HN 1.073 nan 8.190 nan 0.000 0.480 56 T N 0.376 114.821 114.554 -0.181 0.000 2.985 56 T HA 0.398 4.749 4.350 0.002 0.000 0.254 56 T C 0.557 175.192 174.700 -0.108 0.000 1.021 56 T CA 0.419 62.446 62.100 -0.122 0.000 0.957 56 T CB 0.517 69.322 68.868 -0.106 0.000 1.047 56 T HN 0.943 nan 8.240 nan 0.000 0.511 57 G N 0.593 109.317 108.800 -0.127 0.000 2.746 57 G HA2 0.664 4.625 3.960 0.002 0.000 0.297 57 G HA3 0.664 4.625 3.960 0.002 0.000 0.297 57 G C -1.829 173.004 174.900 -0.112 0.000 1.426 57 G CA -0.826 44.213 45.100 -0.102 0.000 0.989 57 G HN 0.369 nan 8.290 nan 0.000 0.520 58 I N 1.034 121.549 120.570 -0.092 0.000 2.692 58 I HA 0.434 4.605 4.170 0.002 0.000 0.293 58 I C -1.746 174.370 176.117 -0.002 0.000 1.200 58 I CA -0.677 60.570 61.300 -0.089 0.000 1.036 58 I CB 2.934 40.856 38.000 -0.130 0.000 1.258 58 I HN 0.438 nan 8.210 nan 0.000 0.421 59 D N 4.250 124.684 120.400 0.055 0.000 2.857 59 D HA 0.371 5.012 4.640 0.002 0.000 0.227 59 D C -2.005 174.587 176.300 0.488 0.000 1.192 59 D CA -0.202 53.963 54.000 0.274 0.000 0.857 59 D CB 2.486 43.464 40.800 0.296 0.000 1.645 59 D HN 0.301 nan 8.370 nan 0.000 0.482 60 W N 3.492 124.992 121.300 0.334 0.000 2.471 60 W HA 0.694 5.355 4.660 0.002 0.000 0.318 60 W C -0.926 175.661 176.519 0.112 0.000 1.034 60 W CA -1.235 56.253 57.345 0.239 0.000 1.224 60 W CB 1.242 30.792 29.460 0.150 0.000 1.335 60 W HN 0.499 nan 8.180 nan 0.000 0.452 61 A N 9.229 132.144 122.820 0.157 0.000 2.347 61 A HA 0.325 4.646 4.320 0.002 0.000 0.287 61 A C -1.270 176.352 177.584 0.063 0.000 1.199 61 A CA -0.990 50.890 52.037 -0.262 0.000 0.851 61 A CB 0.391 18.784 19.000 -1.012 0.000 1.118 61 A HN 0.454 nan 8.150 nan 0.000 0.525 62 P HA -0.191 nan 4.420 nan 0.000 0.211 62 P C 0.451 177.759 177.300 0.013 0.000 1.179 62 P CA 1.482 64.585 63.100 0.004 0.000 0.910 62 P CB 0.182 31.886 31.700 0.006 0.000 0.785 63 D N 0.024 120.422 120.400 -0.003 0.000 2.097 63 D HA -0.103 4.538 4.640 0.002 0.000 0.197 63 D C 2.177 178.486 176.300 0.016 0.000 0.984 63 D CA 1.930 55.932 54.000 0.004 0.000 0.826 63 D CB -0.831 39.966 40.800 -0.005 0.000 0.973 63 D HN 0.291 nan 8.370 nan 0.000 0.460 64 S N 0.137 115.829 115.700 -0.014 0.000 2.515 64 S HA -0.140 4.331 4.470 0.002 0.000 0.231 64 S C 0.927 175.581 174.600 0.090 0.000 0.987 64 S CA 0.466 58.667 58.200 0.001 0.000 0.936 64 S CB -0.482 62.675 63.200 -0.072 0.000 0.766 64 S HN 0.356 nan 8.310 nan 0.000 0.528 65 N N 1.051 119.853 118.700 0.171 0.000 2.740 65 N HA -0.181 4.560 4.740 0.002 0.000 0.248 65 N C -1.014 174.830 175.510 0.557 0.000 1.062 65 N CA 0.240 53.554 53.050 0.440 0.000 0.704 65 N CB -0.651 38.059 38.487 0.371 0.000 0.968 65 N HN 0.590 nan 8.380 nan 0.000 0.547 66 R N 0.629 121.328 120.500 0.332 0.000 2.460 66 R HA 0.540 4.881 4.340 0.002 0.000 0.303 66 R C -0.048 176.406 176.300 0.256 0.000 0.968 66 R CA -0.547 55.750 56.100 0.328 0.000 0.889 66 R CB 1.303 31.738 30.300 0.226 0.000 1.123 66 R HN 0.168 nan 8.270 nan 0.000 0.455 67 I N 2.695 123.329 120.570 0.106 0.000 2.359 67 I HA 0.284 4.455 4.170 0.002 0.000 0.294 67 I C -0.377 175.857 176.117 0.196 0.000 0.987 67 I CA -0.861 60.350 61.300 -0.148 0.000 1.225 67 I CB 1.909 39.367 38.000 -0.902 0.000 1.366 67 I HN 0.221 nan 8.210 nan 0.000 0.466 68 V N 6.285 126.266 119.914 0.112 0.000 2.555 68 V HA 0.704 4.825 4.120 0.002 0.000 0.302 68 V C -0.213 175.785 176.094 -0.160 0.000 1.038 68 V CA 0.017 62.187 62.300 -0.218 0.000 0.887 68 V CB 2.160 33.349 31.823 -1.057 0.000 0.991 68 V HN 0.899 nan 8.190 nan 0.000 0.434 69 T N 3.345 117.903 114.554 0.006 0.000 2.900 69 T HA 0.736 5.087 4.350 0.002 0.000 0.295 69 T C -0.502 174.282 174.700 0.141 0.000 1.044 69 T CA -0.500 61.655 62.100 0.090 0.000 0.995 69 T CB 1.190 70.239 68.868 0.300 0.000 1.072 69 T HN 1.321 nan 8.240 nan 0.000 0.473 70 C N 0.212 119.491 119.300 -0.034 0.000 2.802 70 C HA 1.084 5.545 4.460 0.002 0.000 0.307 70 C C 0.494 175.318 174.990 -0.277 0.000 1.222 70 C CA -0.212 58.776 59.018 -0.049 0.000 1.580 70 C CB 0.922 28.622 27.740 -0.066 0.000 2.119 70 C HN 1.442 nan 8.230 nan 0.000 0.479 71 G N 0.282 108.941 108.800 -0.234 0.000 2.766 71 G HA2 0.605 4.566 3.960 0.002 0.000 0.288 71 G HA3 0.605 4.566 3.960 0.002 0.000 0.288 71 G C 0.436 175.259 174.900 -0.129 0.000 1.408 71 G CA 0.255 45.176 45.100 -0.297 0.000 0.852 71 G HN 1.386 nan 8.290 nan 0.000 0.487 72 T N -2.109 112.367 114.554 -0.129 0.000 3.098 72 T HA -0.062 4.289 4.350 0.002 0.000 0.266 72 T C 1.169 175.829 174.700 -0.067 0.000 1.145 72 T CA 1.702 63.748 62.100 -0.091 0.000 1.092 72 T CB -0.201 68.615 68.868 -0.086 0.000 0.908 72 T HN 0.471 nan 8.240 nan 0.000 0.526 73 D N 1.048 121.422 120.400 -0.044 0.000 2.319 73 D HA 0.045 4.686 4.640 0.002 0.000 0.230 73 D C 1.018 177.315 176.300 -0.006 0.000 1.094 73 D CA -0.323 53.669 54.000 -0.012 0.000 0.856 73 D CB -0.505 40.314 40.800 0.032 0.000 0.915 73 D HN 0.530 nan 8.370 nan 0.000 0.517 74 R N -1.824 118.662 120.500 -0.023 0.000 3.922 74 R HA -0.156 4.185 4.340 0.002 0.000 0.447 74 R C -0.294 175.977 176.300 -0.049 0.000 1.035 74 R CA 1.086 57.161 56.100 -0.041 0.000 1.289 74 R CB -2.100 28.171 30.300 -0.047 0.000 1.906 74 R HN 0.250 nan 8.270 nan 0.000 0.540 75 N N 0.335 119.024 118.700 -0.019 0.000 2.476 75 N HA 0.719 5.459 4.740 0.002 0.000 0.276 75 N C -0.547 174.930 175.510 -0.055 0.000 1.204 75 N CA 0.150 53.122 53.050 -0.131 0.000 0.974 75 N CB 1.592 39.910 38.487 -0.280 0.000 1.204 75 N HN 0.250 nan 8.380 nan 0.000 0.543 76 A N 0.740 123.382 122.820 -0.297 0.000 2.422 76 A HA 0.685 5.005 4.320 0.002 0.000 0.302 76 A C -1.873 175.407 177.584 -0.507 0.000 1.041 76 A CA -0.531 51.386 52.037 -0.200 0.000 0.708 76 A CB 0.883 19.817 19.000 -0.111 0.000 1.257 76 A HN 0.615 nan 8.150 nan 0.000 0.414 77 Y N 0.587 120.765 120.300 -0.203 0.000 2.442 77 Y HA 0.518 5.069 4.550 0.002 0.000 0.344 77 Y C -0.161 175.494 175.900 -0.408 0.000 0.976 77 Y CA -0.819 57.044 58.100 -0.395 0.000 1.040 77 Y CB 2.547 40.650 38.460 -0.596 0.000 1.228 77 Y HN 0.437 nan 8.280 nan 0.000 0.451 78 V N 2.832 122.566 119.914 -0.301 0.000 2.370 78 V HA 0.241 4.362 4.120 0.002 0.000 0.279 78 V C -1.112 174.955 176.094 -0.046 0.000 1.029 78 V CA -0.922 61.289 62.300 -0.149 0.000 0.870 78 V CB 0.391 32.105 31.823 -0.180 0.000 0.984 78 V HN 0.637 nan 8.190 nan 0.000 0.451 79 W N 2.855 124.214 121.300 0.098 0.000 2.433 79 W HA 0.642 5.303 4.660 0.001 0.000 0.315 79 W C 0.330 177.081 176.519 0.386 0.000 1.087 79 W CA -0.422 57.037 57.345 0.190 0.000 1.205 79 W CB 1.363 30.861 29.460 0.063 0.000 1.288 79 W HN 0.375 nan 8.180 nan 0.000 0.504 80 T N 4.114 118.966 114.554 0.496 0.000 2.829 80 T HA 0.394 4.745 4.350 0.002 0.000 0.280 80 T C -1.084 173.611 174.700 -0.007 0.000 0.999 80 T CA -0.720 61.548 62.100 0.281 0.000 0.983 80 T CB 1.273 70.230 68.868 0.148 0.000 0.968 80 T HN 0.206 nan 8.240 nan 0.000 0.446 81 L N 3.646 124.568 121.223 -0.502 0.000 2.278 81 L HA 0.471 4.812 4.340 0.002 0.000 0.287 81 L C -0.384 176.237 176.870 -0.415 0.000 1.072 81 L CA 0.096 54.377 54.840 -0.933 0.000 0.819 81 L CB -0.022 41.156 42.059 -1.468 0.000 1.176 81 L HN 0.485 nan 8.230 nan 0.000 0.435 82 K N 4.632 124.851 120.400 -0.300 0.000 2.521 82 K HA 0.658 4.979 4.320 0.002 0.000 0.248 82 K C 0.572 177.092 176.600 -0.133 0.000 0.978 82 K CA 0.205 56.399 56.287 -0.155 0.000 0.947 82 K CB 1.143 33.596 32.500 -0.080 0.000 1.165 82 K HN 0.874 nan 8.250 nan 0.000 0.445 83 G N 2.511 111.242 108.800 -0.116 0.000 2.595 83 G HA2 -0.389 3.572 3.960 0.002 0.000 0.297 83 G HA3 -0.389 3.572 3.960 0.002 0.000 0.297 83 G C 0.580 175.436 174.900 -0.073 0.000 1.181 83 G CA 0.349 45.407 45.100 -0.071 0.000 0.963 83 G HN 0.569 nan 8.290 nan 0.000 0.541 84 R N 1.918 122.400 120.500 -0.030 0.000 2.509 84 R HA 0.408 4.749 4.340 0.002 0.000 0.300 84 R C 0.347 176.691 176.300 0.073 0.000 0.985 84 R CA 1.174 57.301 56.100 0.044 0.000 1.092 84 R CB 0.110 30.451 30.300 0.069 0.000 1.237 84 R HN 0.903 nan 8.270 nan 0.000 0.546 85 T N -3.177 111.337 114.554 -0.067 0.000 2.912 85 T HA 0.392 4.743 4.350 0.002 0.000 0.299 85 T C -1.050 173.551 174.700 -0.165 0.000 1.052 85 T CA -0.735 61.342 62.100 -0.039 0.000 0.996 85 T CB 1.034 69.931 68.868 0.050 0.000 1.070 85 T HN 0.137 nan 8.240 nan 0.000 0.465 86 W N 2.358 123.624 121.300 -0.057 0.000 2.338 86 W HA 0.565 5.226 4.660 0.001 0.000 0.307 86 W C 0.396 177.050 176.519 0.225 0.000 1.167 86 W CA -0.676 56.697 57.345 0.047 0.000 1.208 86 W CB 1.185 30.616 29.460 -0.048 0.000 1.228 86 W HN 0.300 nan 8.180 nan 0.000 0.499 87 K N 5.212 125.832 120.400 0.367 0.000 2.244 87 K HA 0.448 4.769 4.320 0.002 0.000 0.260 87 K C -2.545 174.045 176.600 -0.016 0.000 0.951 87 K CA -1.931 54.457 56.287 0.169 0.000 0.826 87 K CB 1.797 34.336 32.500 0.064 0.000 1.108 87 K HN 0.167 nan 8.250 nan 0.000 0.433 88 P HA 0.303 nan 4.420 nan 0.000 0.287 88 P C -0.851 176.230 177.300 -0.365 0.000 1.270 88 P CA -0.453 62.074 63.100 -0.955 0.000 0.844 88 P CB 1.272 31.797 31.700 -1.960 0.000 1.068 89 T N 2.656 117.087 114.554 -0.205 0.000 2.841 89 T HA 0.297 4.647 4.350 0.002 0.000 0.285 89 T C -0.010 174.706 174.700 0.027 0.000 0.991 89 T CA -0.551 61.563 62.100 0.024 0.000 0.966 89 T CB 0.685 69.663 68.868 0.184 0.000 0.962 89 T HN 0.294 nan 8.240 nan 0.000 0.438 90 L N 4.168 125.417 121.223 0.043 0.000 2.453 90 L HA 0.429 4.770 4.340 0.002 0.000 0.272 90 L C -0.783 175.991 176.870 -0.160 0.000 1.182 90 L CA -0.064 54.666 54.840 -0.183 0.000 0.858 90 L CB 0.596 42.590 42.059 -0.110 0.000 1.120 90 L HN 0.385 nan 8.230 nan 0.000 0.474 91 V N 6.582 126.313 119.914 -0.305 0.000 2.407 91 V HA 0.302 4.423 4.120 0.002 0.000 0.291 91 V C 0.077 176.054 176.094 -0.194 0.000 1.018 91 V CA -0.538 61.652 62.300 -0.182 0.000 0.842 91 V CB 1.781 33.494 31.823 -0.184 0.000 0.996 91 V HN 0.536 nan 8.190 nan 0.000 0.426 92 I N 5.376 125.850 120.570 -0.161 0.000 2.379 92 I HA 0.187 4.357 4.170 0.002 0.000 0.290 92 I C 1.090 177.129 176.117 -0.130 0.000 1.063 92 I CA 0.293 61.500 61.300 -0.156 0.000 1.351 92 I CB 1.164 39.069 38.000 -0.158 0.000 1.410 92 I HN 0.585 nan 8.210 nan 0.000 0.505 93 L N 5.757 126.928 121.223 -0.086 0.000 2.446 93 L HA 0.189 4.530 4.340 0.002 0.000 0.219 93 L C 0.884 177.803 176.870 0.080 0.000 1.116 93 L CA 0.028 54.858 54.840 -0.016 0.000 0.844 93 L CB -0.386 41.663 42.059 -0.018 0.000 0.970 93 L HN 0.575 nan 8.230 nan 0.000 0.457 94 R N 1.242 121.749 120.500 0.011 0.000 3.267 94 R HA -0.159 4.182 4.340 0.002 0.000 0.254 94 R C -0.548 175.815 176.300 0.105 0.000 0.993 94 R CA 0.622 56.751 56.100 0.049 0.000 0.670 94 R CB -2.166 28.141 30.300 0.012 0.000 1.125 94 R HN 0.521 nan 8.270 nan 0.000 0.434 95 I N -2.595 117.979 120.570 0.005 0.000 2.892 95 I HA 0.449 4.620 4.170 0.002 0.000 0.306 95 I C 0.571 176.657 176.117 -0.052 0.000 1.078 95 I CA -1.123 60.145 61.300 -0.053 0.000 1.032 95 I CB 2.071 40.013 38.000 -0.097 0.000 1.229 95 I HN -0.013 nan 8.210 nan 0.000 0.435 96 N N 2.053 120.716 118.700 -0.061 0.000 2.235 96 N HA 0.273 5.014 4.740 0.002 0.000 0.231 96 N C -0.288 175.187 175.510 -0.058 0.000 1.177 96 N CA -0.512 52.507 53.050 -0.052 0.000 0.874 96 N CB 0.360 38.821 38.487 -0.044 0.000 1.097 96 N HN 0.511 nan 8.380 nan 0.000 0.518 97 R N -0.083 120.374 120.500 -0.070 0.000 2.855 97 R HA 0.675 5.016 4.340 0.002 0.000 0.266 97 R C -0.649 175.607 176.300 -0.075 0.000 1.034 97 R CA -0.791 55.265 56.100 -0.073 0.000 0.944 97 R CB 0.854 31.103 30.300 -0.085 0.000 1.219 97 R HN 0.131 nan 8.270 nan 0.000 0.474 98 A N 0.844 123.619 122.820 -0.074 0.000 2.483 98 A HA 0.474 4.794 4.320 0.002 0.000 0.238 98 A C 0.215 177.749 177.584 -0.083 0.000 1.070 98 A CA 0.255 52.247 52.037 -0.075 0.000 0.770 98 A CB 0.029 18.983 19.000 -0.077 0.000 1.008 98 A HN 0.728 nan 8.150 nan 0.000 0.497 99 A N 1.136 123.909 122.820 -0.078 0.000 2.340 99 A HA 0.573 4.894 4.320 0.002 0.000 0.268 99 A C 1.005 178.537 177.584 -0.085 0.000 1.100 99 A CA -0.121 51.870 52.037 -0.078 0.000 0.803 99 A CB 0.465 19.427 19.000 -0.063 0.000 1.043 99 A HN 0.983 nan 8.150 nan 0.000 0.488 100 R N -0.156 120.295 120.500 -0.081 0.000 2.310 100 R HA 0.208 4.549 4.340 0.002 0.000 0.199 100 R C -0.062 176.199 176.300 -0.066 0.000 0.891 100 R CA 1.396 57.449 56.100 -0.078 0.000 1.060 100 R CB -0.038 30.214 30.300 -0.081 0.000 1.188 100 R HN 1.126 nan 8.270 nan 0.000 0.607 101 C N -2.113 117.153 119.300 -0.057 0.000 3.239 101 C HA 0.853 5.314 4.460 0.002 0.000 0.317 101 C C -0.897 174.079 174.990 -0.023 0.000 1.310 101 C CA -1.378 57.616 59.018 -0.040 0.000 1.371 101 C CB 1.408 29.131 27.740 -0.028 0.000 1.714 101 C HN 0.018 nan 8.230 nan 0.000 0.473 102 V N 1.904 121.812 119.914 -0.010 0.000 2.969 102 V HA 0.867 4.988 4.120 0.002 0.000 0.304 102 V C -1.721 174.414 176.094 0.068 0.000 1.192 102 V CA -0.200 62.109 62.300 0.014 0.000 0.962 102 V CB 2.151 33.919 31.823 -0.091 0.000 1.045 102 V HN 1.070 nan 8.190 nan 0.000 0.428 103 R N 4.120 124.734 120.500 0.191 0.000 2.548 103 R HA 0.308 4.649 4.340 0.002 0.000 0.280 103 R C -1.588 175.070 176.300 0.597 0.000 1.061 103 R CA -0.378 55.943 56.100 0.368 0.000 0.915 103 R CB 1.827 32.383 30.300 0.427 0.000 1.210 103 R HN 0.788 nan 8.270 nan 0.000 0.442 104 W N 1.352 122.899 121.300 0.413 0.000 2.184 104 W HA 0.458 5.119 4.660 0.001 0.000 0.338 104 W C 0.962 177.487 176.519 0.010 0.000 1.257 104 W CA -0.064 57.462 57.345 0.301 0.000 1.243 104 W CB 0.751 30.337 29.460 0.211 0.000 1.122 104 W HN 0.596 nan 8.180 nan 0.000 0.585 105 A N 3.733 126.435 122.820 -0.197 0.000 2.304 105 A HA 0.316 4.637 4.320 0.002 0.000 0.271 105 A C -1.646 175.780 177.584 -0.264 0.000 1.091 105 A CA -1.103 50.273 52.037 -1.101 0.000 0.812 105 A CB 0.107 18.245 19.000 -1.436 0.000 1.056 105 A HN 0.522 nan 8.150 nan 0.000 0.489 106 P HA -0.182 nan 4.420 nan 0.000 0.216 106 P C 0.917 178.208 177.300 -0.016 0.000 1.150 106 P CA 1.866 64.962 63.100 -0.006 0.000 0.837 106 P CB -0.134 31.588 31.700 0.037 0.000 0.786 107 N N -0.465 118.206 118.700 -0.047 0.000 2.521 107 N HA -0.086 4.655 4.740 0.002 0.000 0.188 107 N C 0.020 175.536 175.510 0.010 0.000 1.146 107 N CA 0.205 53.248 53.050 -0.012 0.000 0.893 107 N CB -0.652 37.831 38.487 -0.007 0.000 0.975 107 N HN 0.061 nan 8.380 nan 0.000 0.451 108 E N -0.610 119.605 120.200 0.025 0.000 2.722 108 E HA -0.192 4.159 4.350 0.002 0.000 0.265 108 E C 0.086 176.808 176.600 0.203 0.000 1.081 108 E CA 0.370 56.803 56.400 0.056 0.000 0.781 108 E CB -0.512 29.113 29.700 -0.126 0.000 1.372 108 E HN 0.493 nan 8.360 nan 0.000 0.423 109 K N 0.088 120.625 120.400 0.227 0.000 2.354 109 K HA 0.166 4.487 4.320 0.002 0.000 0.194 109 K C 0.502 177.360 176.600 0.429 0.000 1.038 109 K CA 0.686 57.138 56.287 0.276 0.000 1.052 109 K CB 0.624 33.211 32.500 0.145 0.000 0.861 109 K HN 0.189 nan 8.250 nan 0.000 0.535 110 K N 0.125 120.789 120.400 0.440 0.000 2.548 110 K HA 0.453 4.774 4.320 0.002 0.000 0.282 110 K C -1.009 175.893 176.600 0.503 0.000 1.006 110 K CA -0.977 55.577 56.287 0.446 0.000 0.892 110 K CB 1.884 34.547 32.500 0.271 0.000 1.499 110 K HN -0.112 nan 8.250 nan 0.000 0.433 111 F N -1.379 118.761 119.950 0.317 0.000 2.608 111 F HA 0.818 5.346 4.527 0.002 0.000 0.309 111 F C -1.556 174.419 175.800 0.291 0.000 1.103 111 F CA -1.115 56.997 58.000 0.186 0.000 0.954 111 F CB 1.400 40.096 39.000 -0.507 0.000 1.267 111 F HN 0.557 nan 8.300 nan 0.000 0.444 112 A N 2.200 125.368 122.820 0.580 0.000 2.337 112 A HA 0.850 5.171 4.320 0.002 0.000 0.329 112 A C -1.572 176.139 177.584 0.213 0.000 1.146 112 A CA -0.914 51.295 52.037 0.285 0.000 0.800 112 A CB 1.632 20.695 19.000 0.105 0.000 1.220 112 A HN 0.926 nan 8.150 nan 0.000 0.472 113 V N 1.915 121.892 119.914 0.105 0.000 2.409 113 V HA 0.572 4.693 4.120 0.002 0.000 0.290 113 V C 0.773 176.849 176.094 -0.030 0.000 1.017 113 V CA -0.316 62.018 62.300 0.056 0.000 0.841 113 V CB 1.395 33.267 31.823 0.080 0.000 1.003 113 V HN 1.175 nan 8.190 nan 0.000 0.426 114 G N 3.283 112.052 108.800 -0.052 0.000 2.415 114 G HA2 0.592 4.553 3.960 0.002 0.000 0.269 114 G HA3 0.592 4.553 3.960 0.002 0.000 0.269 114 G C 0.038 174.881 174.900 -0.095 0.000 1.209 114 G CA 0.294 45.340 45.100 -0.090 0.000 0.835 114 G HN 0.940 nan 8.290 nan 0.000 0.534 115 S N 0.041 115.668 115.700 -0.121 0.000 2.732 115 S HA 0.664 5.134 4.470 0.002 0.000 0.293 115 S C 0.965 175.487 174.600 -0.130 0.000 1.159 115 S CA -0.086 58.041 58.200 -0.121 0.000 0.847 115 S CB 1.559 64.681 63.200 -0.129 0.000 1.169 115 S HN 0.993 nan 8.310 nan 0.000 0.501 116 G N 0.120 108.847 108.800 -0.122 0.000 2.920 116 G HA2 0.148 4.109 3.960 0.002 0.000 0.208 116 G HA3 0.148 4.109 3.960 0.002 0.000 0.208 116 G C 0.665 175.490 174.900 -0.124 0.000 1.159 116 G CA 0.098 45.125 45.100 -0.122 0.000 0.784 116 G HN 0.640 nan 8.290 nan 0.000 0.535 117 S N 0.414 116.032 115.700 -0.137 0.000 2.701 117 S HA 0.129 4.599 4.470 0.002 0.000 0.220 117 S C 1.012 175.516 174.600 -0.159 0.000 0.954 117 S CA -0.423 57.690 58.200 -0.145 0.000 0.936 117 S CB -0.102 62.995 63.200 -0.172 0.000 0.777 117 S HN 0.551 nan 8.310 nan 0.000 0.518 118 R N -0.042 120.366 120.500 -0.154 0.000 3.336 118 R HA -0.129 4.212 4.340 0.002 0.000 0.260 118 R C -0.681 175.511 176.300 -0.180 0.000 1.032 118 R CA 0.327 56.336 56.100 -0.152 0.000 0.693 118 R CB -2.269 27.954 30.300 -0.128 0.000 1.134 118 R HN 0.271 nan 8.270 nan 0.000 0.433 119 V N 0.033 119.817 119.914 -0.218 0.000 3.216 119 V HA 0.642 4.763 4.120 0.002 0.000 0.302 119 V C -1.085 174.851 176.094 -0.264 0.000 1.286 119 V CA -0.985 61.151 62.300 -0.273 0.000 1.048 119 V CB 2.607 34.197 31.823 -0.389 0.000 1.081 119 V HN 0.232 nan 8.190 nan 0.000 0.442 120 I N 2.909 123.317 120.570 -0.269 0.000 2.382 120 I HA 0.437 4.608 4.170 0.002 0.000 0.286 120 I C -0.212 175.849 176.117 -0.093 0.000 1.002 120 I CA -0.334 60.844 61.300 -0.204 0.000 1.135 120 I CB 2.012 39.844 38.000 -0.280 0.000 1.288 120 I HN 0.468 nan 8.210 nan 0.000 0.448 121 S N 6.967 122.649 115.700 -0.029 0.000 2.411 121 S HA 0.442 4.913 4.470 0.002 0.000 0.294 121 S C -0.025 174.607 174.600 0.053 0.000 1.115 121 S CA -0.484 57.774 58.200 0.096 0.000 1.071 121 S CB 0.358 63.604 63.200 0.077 0.000 0.967 121 S HN 0.271 nan 8.310 nan 0.000 0.488 122 I N 3.735 124.381 120.570 0.128 0.000 2.291 122 I HA 0.235 4.406 4.170 0.002 0.000 0.290 122 I C 0.092 176.231 176.117 0.037 0.000 1.050 122 I CA -0.597 60.802 61.300 0.164 0.000 1.245 122 I CB -0.110 38.135 38.000 0.408 0.000 1.405 122 I HN 0.540 nan 8.210 nan 0.000 0.478 123 C N 7.762 126.906 119.300 -0.260 0.000 2.358 123 C HA 0.770 5.231 4.460 0.002 0.000 0.342 123 C C -0.111 174.899 174.990 0.033 0.000 1.234 123 C CA -0.563 58.224 59.018 -0.385 0.000 1.969 123 C CB 0.503 27.587 27.740 -1.094 0.000 2.346 123 C HN 0.744 nan 8.230 nan 0.000 0.525 124 Y N -0.606 119.810 120.300 0.193 0.000 2.609 124 Y HA 0.710 5.261 4.550 0.002 0.000 0.336 124 Y C -1.281 174.696 175.900 0.127 0.000 1.129 124 Y CA -1.726 56.549 58.100 0.293 0.000 1.040 124 Y CB 0.691 39.230 38.460 0.131 0.000 1.310 124 Y HN 0.561 nan 8.280 nan 0.000 0.460 125 F N 2.410 122.196 119.950 -0.273 0.000 2.394 125 F HA 0.468 4.996 4.527 0.001 0.000 0.340 125 F C -0.242 175.502 175.800 -0.093 0.000 1.105 125 F CA -0.293 57.336 58.000 -0.617 0.000 1.124 125 F CB 1.136 39.462 39.000 -1.125 0.000 1.145 125 F HN 0.602 nan 8.300 nan 0.000 0.505 126 E N 5.692 125.615 120.200 -0.461 0.000 2.073 126 E HA 0.090 4.441 4.350 0.002 0.000 0.269 126 E C -0.301 176.103 176.600 -0.327 0.000 0.917 126 E CA -0.372 55.946 56.400 -0.137 0.000 0.757 126 E CB 1.233 31.003 29.700 0.116 0.000 1.111 126 E HN 0.721 nan 8.360 nan 0.000 0.410 127 Q N 1.618 121.401 119.800 -0.027 0.000 2.452 127 Q HA -0.067 4.273 4.340 0.002 0.000 0.214 127 Q C 0.523 176.486 176.000 -0.062 0.000 0.966 127 Q CA 0.642 56.480 55.803 0.058 0.000 0.964 127 Q CB 0.115 28.942 28.738 0.148 0.000 0.992 127 Q HN 0.534 nan 8.270 nan 0.000 0.517 128 E N 0.074 120.179 120.200 -0.158 0.000 2.206 128 E HA 0.049 4.400 4.350 0.002 0.000 0.195 128 E C 1.136 177.534 176.600 -0.336 0.000 0.935 128 E CA 0.210 56.501 56.400 -0.182 0.000 0.875 128 E CB 0.393 30.017 29.700 -0.128 0.000 0.841 128 E HN 0.292 nan 8.360 nan 0.000 0.477 129 N N 0.920 119.261 118.700 -0.598 0.000 2.205 129 N HA -0.014 4.727 4.740 0.002 0.000 0.201 129 N C -0.591 174.335 175.510 -0.973 0.000 1.128 129 N CA 0.316 52.755 53.050 -1.018 0.000 0.867 129 N CB 0.869 38.131 38.487 -2.042 0.000 0.996 129 N HN 0.033 nan 8.380 nan 0.000 0.503 130 D N 0.390 120.408 120.400 -0.636 0.000 2.870 130 D HA -0.154 4.487 4.640 0.002 0.000 0.228 130 D C -0.840 175.248 176.300 -0.353 0.000 1.147 130 D CA 0.818 54.579 54.000 -0.399 0.000 0.757 130 D CB -1.052 39.673 40.800 -0.126 0.000 1.091 130 D HN 0.588 nan 8.370 nan 0.000 0.429 131 W N -2.391 118.430 121.300 -0.799 0.000 3.042 131 W HA 0.613 5.274 4.660 0.001 0.000 0.342 131 W C -0.858 175.267 176.519 -0.656 0.000 1.240 131 W CA -1.705 55.337 57.345 -0.505 0.000 1.166 131 W CB 0.349 29.714 29.460 -0.158 0.000 1.469 131 W HN -0.084 nan 8.180 nan 0.000 0.579 132 W N 2.710 123.999 121.300 -0.019 0.000 2.315 132 W HA 0.449 5.110 4.660 0.001 0.000 0.316 132 W C 0.236 176.415 176.519 -0.567 0.000 1.211 132 W CA -0.268 56.981 57.345 -0.161 0.000 1.201 132 W CB 1.272 30.770 29.460 0.063 0.000 1.184 132 W HN 0.357 nan 8.180 nan 0.000 0.544 133 V N 1.143 120.760 119.914 -0.494 0.000 3.113 133 V HA 0.870 4.990 4.120 0.002 0.000 0.316 133 V C -0.359 175.377 176.094 -0.596 0.000 1.125 133 V CA -1.507 60.362 62.300 -0.717 0.000 1.026 133 V CB 1.352 32.619 31.823 -0.927 0.000 1.080 133 V HN 0.807 nan 8.190 nan 0.000 0.444 134 C N 0.904 119.922 119.300 -0.469 0.000 2.985 134 C HA 0.781 5.242 4.460 0.002 0.000 0.314 134 C C -0.928 173.905 174.990 -0.261 0.000 1.215 134 C CA -0.707 58.130 59.018 -0.301 0.000 1.414 134 C CB 1.230 28.846 27.740 -0.206 0.000 1.842 134 C HN 1.134 nan 8.230 nan 0.000 0.477 135 K N 1.279 121.608 120.400 -0.118 0.000 2.259 135 K HA 0.507 4.828 4.320 0.002 0.000 0.249 135 K C -0.725 175.967 176.600 0.154 0.000 0.942 135 K CA -0.402 55.809 56.287 -0.127 0.000 0.816 135 K CB 1.554 33.831 32.500 -0.373 0.000 1.155 135 K HN 0.863 nan 8.250 nan 0.000 0.428 136 H N 1.292 120.430 119.070 0.113 0.000 2.472 136 H HA 0.364 4.921 4.556 0.001 0.000 0.335 136 H C -0.333 175.058 175.328 0.106 0.000 1.136 136 H CA -0.758 55.334 56.048 0.074 0.000 1.264 136 H CB 1.477 31.232 29.762 -0.010 0.000 1.486 136 H HN 0.217 nan 8.280 nan 0.000 0.517 137 I N 3.119 123.696 120.570 0.012 0.000 2.359 137 I HA 0.062 4.233 4.170 0.002 0.000 0.284 137 I C 0.448 176.379 176.117 -0.309 0.000 1.018 137 I CA -0.201 60.918 61.300 -0.302 0.000 1.173 137 I CB 1.497 39.099 38.000 -0.663 0.000 1.326 137 I HN 0.583 nan 8.210 nan 0.000 0.462 138 K N 5.673 125.961 120.400 -0.186 0.000 2.218 138 K HA 0.256 4.577 4.320 0.002 0.000 0.214 138 K C 0.294 176.821 176.600 -0.122 0.000 1.033 138 K CA 0.807 57.005 56.287 -0.149 0.000 0.949 138 K CB 0.304 32.767 32.500 -0.062 0.000 0.993 138 K HN 0.235 nan 8.250 nan 0.000 0.464 139 K N 2.299 122.665 120.400 -0.057 0.000 2.401 139 K HA 0.084 4.405 4.320 0.002 0.000 0.278 139 K C -2.103 174.556 176.600 0.098 0.000 1.018 139 K CA -1.037 55.252 56.287 0.003 0.000 0.981 139 K CB 0.749 33.259 32.500 0.017 0.000 0.933 139 K HN 0.243 nan 8.250 nan 0.000 0.477 140 P HA 0.232 nan 4.420 nan 0.000 0.269 140 P C -0.497 176.807 177.300 0.008 0.000 1.857 140 P CA -0.229 62.890 63.100 0.032 0.000 1.213 140 P CB 0.062 31.768 31.700 0.010 0.000 1.702 141 I N 1.120 121.690 120.570 0.001 0.000 2.587 141 I HA 0.083 4.254 4.170 0.002 0.000 0.284 141 I C 1.567 177.639 176.117 -0.076 0.000 1.134 141 I CA 0.199 61.473 61.300 -0.043 0.000 1.410 141 I CB 0.533 38.481 38.000 -0.087 0.000 1.392 141 I HN -0.087 nan 8.210 nan 0.000 0.545 142 R N 3.155 123.600 120.500 -0.091 0.000 2.437 142 R HA 0.240 4.581 4.340 0.002 0.000 0.257 142 R C 0.322 176.549 176.300 -0.122 0.000 0.927 142 R CA 0.001 56.043 56.100 -0.097 0.000 1.078 142 R CB 0.745 30.992 30.300 -0.088 0.000 1.161 142 R HN 0.649 nan 8.270 nan 0.000 0.529 143 S N -0.884 114.731 115.700 -0.143 0.000 2.776 143 S HA 0.288 4.759 4.470 0.002 0.000 0.292 143 S C -0.703 173.802 174.600 -0.158 0.000 1.187 143 S CA -0.548 57.556 58.200 -0.161 0.000 0.834 143 S CB 1.684 64.757 63.200 -0.212 0.000 1.199 143 S HN -0.016 nan 8.310 nan 0.000 0.514 144 T N 1.885 116.338 114.554 -0.168 0.000 2.934 144 T HA 0.246 4.597 4.350 0.002 0.000 0.306 144 T C -0.343 174.268 174.700 -0.148 0.000 1.042 144 T CA 0.107 62.112 62.100 -0.159 0.000 1.145 144 T CB 0.175 68.941 68.868 -0.172 0.000 0.982 144 T HN 0.409 nan 8.240 nan 0.000 0.544 145 V N 6.328 126.163 119.914 -0.131 0.000 2.408 145 V HA 0.164 4.285 4.120 0.002 0.000 0.267 145 V C 1.149 177.186 176.094 -0.094 0.000 1.047 145 V CA -0.030 62.203 62.300 -0.113 0.000 0.937 145 V CB 0.824 32.578 31.823 -0.116 0.000 0.999 145 V HN 0.819 nan 8.190 nan 0.000 0.472 146 L N 3.545 124.723 121.223 -0.076 0.000 2.298 146 L HA 0.177 4.518 4.340 0.002 0.000 0.209 146 L C 0.914 177.775 176.870 -0.014 0.000 1.084 146 L CA 0.553 55.368 54.840 -0.041 0.000 0.816 146 L CB 0.274 42.323 42.059 -0.017 0.000 0.967 146 L HN 0.796 nan 8.230 nan 0.000 0.460 147 S N -0.727 114.961 115.700 -0.019 0.000 2.588 147 S HA 0.793 5.264 4.470 0.002 0.000 0.275 147 S C -0.908 173.671 174.600 -0.034 0.000 1.130 147 S CA -0.786 57.411 58.200 -0.006 0.000 0.855 147 S CB 2.441 65.660 63.200 0.031 0.000 1.116 147 S HN 0.003 nan 8.310 nan 0.000 0.472 148 L N 0.835 122.044 121.223 -0.024 0.000 2.466 148 L HA 0.765 5.106 4.340 0.002 0.000 0.258 148 L C -1.779 175.083 176.870 -0.013 0.000 0.973 148 L CA -0.555 54.246 54.840 -0.064 0.000 0.826 148 L CB 2.444 44.443 42.059 -0.099 0.000 1.372 148 L HN 0.844 nan 8.230 nan 0.000 0.409 149 D N 0.266 120.640 120.400 -0.043 0.000 2.931 149 D HA 0.368 5.009 4.640 0.002 0.000 0.215 149 D C -1.673 174.768 176.300 0.235 0.000 1.297 149 D CA -0.216 53.860 54.000 0.127 0.000 0.892 149 D CB 1.366 42.261 40.800 0.159 0.000 1.642 149 D HN 0.201 nan 8.370 nan 0.000 0.560 150 W N 2.708 124.219 121.300 0.352 0.000 2.237 150 W HA 0.288 4.948 4.660 0.001 0.000 0.335 150 W C 0.960 177.694 176.519 0.359 0.000 1.230 150 W CA -0.425 57.139 57.345 0.364 0.000 1.253 150 W CB 0.650 30.271 29.460 0.268 0.000 1.129 150 W HN 0.315 nan 8.180 nan 0.000 0.590 151 H N 4.684 123.911 119.070 0.261 0.000 2.505 151 H HA 0.103 4.660 4.556 0.001 0.000 0.351 151 H C -1.386 173.918 175.328 -0.040 0.000 1.151 151 H CA -1.869 53.916 56.048 -0.437 0.000 1.339 151 H CB 1.648 30.963 29.762 -0.745 0.000 1.483 151 H HN 0.138 nan 8.280 nan 0.000 0.558 152 P HA -0.188 nan 4.420 nan 0.000 0.219 152 P C 0.700 178.105 177.300 0.175 0.000 1.146 152 P CA 1.377 64.477 63.100 -0.000 0.000 0.808 152 P CB 0.143 31.765 31.700 -0.129 0.000 0.779 153 N N -0.821 118.141 118.700 0.435 0.000 2.571 153 N HA -0.070 4.671 4.740 0.002 0.000 0.189 153 N C 0.459 176.053 175.510 0.139 0.000 1.154 153 N CA 0.631 53.808 53.050 0.211 0.000 0.907 153 N CB -1.059 37.480 38.487 0.086 0.000 0.977 153 N HN -0.087 nan 8.380 nan 0.000 0.449 154 S N -2.591 113.224 115.700 0.192 0.000 3.270 154 S HA -0.144 4.327 4.470 0.002 0.000 0.293 154 S C 0.688 175.428 174.600 0.234 0.000 1.278 154 S CA 0.911 59.172 58.200 0.103 0.000 1.038 154 S CB -1.745 61.427 63.200 -0.046 0.000 1.218 154 S HN 0.355 nan 8.310 nan 0.000 0.659 155 V N -0.378 119.712 119.914 0.293 0.000 2.840 155 V HA 0.281 4.402 4.120 0.002 0.000 0.234 155 V C 0.981 177.277 176.094 0.336 0.000 1.159 155 V CA 0.555 63.039 62.300 0.306 0.000 1.194 155 V CB -0.031 31.845 31.823 0.089 0.000 0.971 155 V HN 0.429 nan 8.190 nan 0.000 0.494 156 L N 2.008 123.315 121.223 0.140 0.000 2.456 156 L HA 0.305 4.646 4.340 0.002 0.000 0.272 156 L C -0.587 176.431 176.870 0.247 0.000 1.189 156 L CA 0.202 55.092 54.840 0.084 0.000 0.846 156 L CB 0.705 42.654 42.059 -0.183 0.000 1.111 156 L HN 0.206 nan 8.230 nan 0.000 0.475 157 L N 3.348 124.656 121.223 0.143 0.000 2.438 157 L HA 0.687 5.028 4.340 0.002 0.000 0.270 157 L C -0.413 176.463 176.870 0.010 0.000 0.972 157 L CA -0.139 54.680 54.840 -0.035 0.000 0.831 157 L CB 1.649 43.404 42.059 -0.506 0.000 1.273 157 L HN 0.614 nan 8.230 nan 0.000 0.405 158 A N 3.991 126.782 122.820 -0.049 0.000 2.310 158 A HA 0.946 5.267 4.320 0.002 0.000 0.299 158 A C -0.448 177.033 177.584 -0.172 0.000 1.147 158 A CA 0.167 52.048 52.037 -0.259 0.000 0.818 158 A CB 0.862 19.493 19.000 -0.615 0.000 1.096 158 A HN 1.275 nan 8.150 nan 0.000 0.495 159 A N 1.209 123.944 122.820 -0.141 0.000 2.449 159 A HA 0.806 5.127 4.320 0.002 0.000 0.302 159 A C -0.068 177.438 177.584 -0.129 0.000 1.048 159 A CA 0.004 51.988 52.037 -0.088 0.000 0.708 159 A CB 1.582 20.596 19.000 0.024 0.000 1.274 159 A HN 1.866 nan 8.150 nan 0.000 0.410 160 G N 0.687 109.426 108.800 -0.102 0.000 2.513 160 G HA2 0.642 4.603 3.960 0.002 0.000 0.317 160 G HA3 0.642 4.603 3.960 0.002 0.000 0.317 160 G C -0.346 174.503 174.900 -0.085 0.000 1.277 160 G CA 0.154 45.190 45.100 -0.108 0.000 0.955 160 G HN 1.474 nan 8.290 nan 0.000 0.484 161 S N -0.188 115.453 115.700 -0.099 0.000 2.697 161 S HA 0.318 4.789 4.470 0.002 0.000 0.289 161 S C 0.583 175.118 174.600 -0.108 0.000 1.149 161 S CA -0.669 57.466 58.200 -0.109 0.000 0.850 161 S CB 1.361 64.486 63.200 -0.125 0.000 1.151 161 S HN 0.551 nan 8.310 nan 0.000 0.491 162 C N 1.311 120.518 119.300 -0.155 0.000 2.491 162 C HA 0.052 4.513 4.460 0.002 0.000 0.277 162 C C 1.314 176.052 174.990 -0.419 0.000 1.455 162 C CA 0.662 59.590 59.018 -0.149 0.000 1.758 162 C CB -1.944 25.621 27.740 -0.293 0.000 1.745 162 C HN 0.963 nan 8.230 nan 0.000 0.558 163 D N -0.483 119.643 120.400 -0.457 0.000 2.434 163 D HA 0.047 4.688 4.640 0.002 0.000 0.232 163 D C 0.640 176.567 176.300 -0.621 0.000 1.166 163 D CA -0.572 53.016 54.000 -0.687 0.000 0.830 163 D CB -1.128 39.478 40.800 -0.323 0.000 0.960 163 D HN 0.519 nan 8.370 nan 0.000 0.497 164 F N -1.597 118.369 119.950 0.027 0.000 3.006 164 F HA -0.289 4.239 4.527 0.002 0.000 0.289 164 F C 0.425 176.175 175.800 -0.084 0.000 0.772 164 F CA 0.363 58.349 58.000 -0.024 0.000 1.162 164 F CB -1.516 37.458 39.000 -0.044 0.000 1.382 164 F HN 0.022 nan 8.300 nan 0.000 0.406 165 K N 0.526 120.893 120.400 -0.055 0.000 2.259 165 K HA 0.676 4.997 4.320 0.002 0.000 0.249 165 K C -0.429 175.975 176.600 -0.327 0.000 0.942 165 K CA -0.566 55.606 56.287 -0.192 0.000 0.816 165 K CB 2.285 34.663 32.500 -0.203 0.000 1.155 165 K HN 0.151 nan 8.250 nan 0.000 0.428 166 C N 3.470 122.424 119.300 -0.577 0.000 2.301 166 C HA 0.579 5.040 4.460 0.002 0.000 0.323 166 C C -0.496 174.133 174.990 -0.602 0.000 1.265 166 C CA -0.520 58.068 59.018 -0.717 0.000 1.503 166 C CB -0.367 26.460 27.740 -1.522 0.000 2.195 166 C HN 0.762 nan 8.230 nan 0.000 0.477 167 R N 4.622 124.859 120.500 -0.438 0.000 2.854 167 R HA 0.747 5.088 4.340 0.002 0.000 0.271 167 R C -1.200 174.828 176.300 -0.452 0.000 0.996 167 R CA -0.774 55.018 56.100 -0.513 0.000 0.961 167 R CB 1.854 31.747 30.300 -0.678 0.000 1.182 167 R HN 0.648 nan 8.270 nan 0.000 0.479 168 I N 2.292 122.556 120.570 -0.511 0.000 2.418 168 I HA 0.368 4.539 4.170 0.002 0.000 0.287 168 I C -1.004 174.827 176.117 -0.476 0.000 1.008 168 I CA -0.434 60.636 61.300 -0.383 0.000 1.104 168 I CB 1.066 38.839 38.000 -0.379 0.000 1.264 168 I HN 0.351 nan 8.210 nan 0.000 0.438 169 F N 2.851 122.719 119.950 -0.138 0.000 2.594 169 F HA 0.467 4.995 4.527 0.002 0.000 0.335 169 F C 0.625 176.362 175.800 -0.105 0.000 1.058 169 F CA -0.854 57.063 58.000 -0.139 0.000 0.981 169 F CB 1.805 40.684 39.000 -0.202 0.000 1.289 169 F HN 0.247 nan 8.300 nan 0.000 0.490 170 S N 0.473 116.250 115.700 0.128 0.000 2.429 170 S HA 0.666 5.137 4.470 0.002 0.000 0.302 170 S C -0.059 174.565 174.600 0.041 0.000 1.115 170 S CA -0.366 57.896 58.200 0.103 0.000 1.095 170 S CB 0.910 64.183 63.200 0.121 0.000 0.987 170 S HN 0.765 nan 8.310 nan 0.000 0.474 171 A N 5.117 128.051 122.820 0.189 0.000 2.708 171 A HA 0.260 4.581 4.320 0.002 0.000 0.293 171 A C 0.071 177.984 177.584 0.548 0.000 1.303 171 A CA -0.614 51.592 52.037 0.280 0.000 0.949 171 A CB -0.571 18.684 19.000 0.425 0.000 1.121 171 A HN 0.958 nan 8.150 nan 0.000 0.542 172 Y N 1.428 121.921 120.300 0.322 0.000 2.745 172 Y HA 0.179 4.729 4.550 0.002 0.000 0.335 172 Y C -0.549 175.523 175.900 0.287 0.000 1.212 172 Y CA -0.101 58.161 58.100 0.269 0.000 1.535 172 Y CB 0.215 38.786 38.460 0.185 0.000 1.220 172 Y HN 0.227 nan 8.280 nan 0.000 0.531 173 I N 8.667 129.347 120.570 0.183 0.000 2.464 173 I HA 0.053 4.224 4.170 0.002 0.000 0.277 173 I C 0.688 176.655 176.117 -0.249 0.000 1.040 173 I CA -0.686 60.479 61.300 -0.225 0.000 1.153 173 I CB 1.511 39.336 38.000 -0.292 0.000 1.274 173 I HN 0.739 nan 8.210 nan 0.000 0.469 174 K N 4.963 125.049 120.400 -0.524 0.000 2.281 174 K HA -0.144 4.177 4.320 0.002 0.000 0.203 174 K C 0.763 177.302 176.600 -0.102 0.000 1.046 174 K CA 1.309 57.477 56.287 -0.198 0.000 0.938 174 K CB 0.078 32.422 32.500 -0.260 0.000 0.737 174 K HN 0.650 nan 8.250 nan 0.000 0.458 175 E N 1.336 121.412 120.200 -0.207 0.000 2.463 175 E HA -0.016 4.335 4.350 0.002 0.000 0.191 175 E C 1.114 177.634 176.600 -0.134 0.000 1.083 175 E CA 0.590 56.894 56.400 -0.159 0.000 0.872 175 E CB 0.314 29.908 29.700 -0.178 0.000 0.966 175 E HN 0.373 nan 8.360 nan 0.000 0.491 176 V N -2.831 117.016 119.914 -0.112 0.000 3.443 176 V HA 0.216 4.337 4.120 0.002 0.000 0.277 176 V C -0.041 176.066 176.094 0.021 0.000 1.648 176 V CA -0.090 62.185 62.300 -0.041 0.000 1.058 176 V CB -0.225 31.558 31.823 -0.066 0.000 0.877 176 V HN 0.305 nan 8.190 nan 0.000 0.417 177 E N 1.207 121.438 120.200 0.052 0.000 2.456 177 E HA 0.651 5.002 4.350 0.002 0.000 0.278 177 E C -1.429 175.261 176.600 0.150 0.000 1.034 177 E CA -0.781 55.675 56.400 0.094 0.000 0.846 177 E CB 1.723 31.492 29.700 0.115 0.000 1.460 177 E HN 0.513 nan 8.360 nan 0.000 0.463 178 E N 0.208 120.482 120.200 0.124 0.000 2.410 178 E HA 0.551 4.902 4.350 0.002 0.000 0.269 178 E C -0.977 175.627 176.600 0.006 0.000 0.937 178 E CA -1.314 55.166 56.400 0.134 0.000 0.793 178 E CB 1.195 30.941 29.700 0.076 0.000 1.314 178 E HN 0.233 nan 8.360 nan 0.000 0.447 179 R N 1.648 122.148 120.500 0.000 0.000 3.411 179 R HA -0.025 4.316 4.340 0.002 0.000 0.241 179 R C -2.166 174.015 176.300 -0.198 0.000 0.689 179 R CA 0.008 56.010 56.100 -0.163 0.000 1.022 179 R CB -1.078 29.205 30.300 -0.029 0.000 0.958 179 R HN 0.389 nan 8.270 nan 0.000 0.361 180 P HA 0.214 nan 4.420 nan 0.000 0.278 180 P C -0.810 176.415 177.300 -0.124 0.000 1.238 180 P CA -0.502 62.477 63.100 -0.202 0.000 0.794 180 P CB 1.202 32.750 31.700 -0.253 0.000 0.955 181 A N 4.354 127.131 122.820 -0.071 0.000 2.425 181 A HA 0.401 4.722 4.320 0.002 0.000 0.242 181 A C -1.960 175.600 177.584 -0.040 0.000 1.077 181 A CA -0.882 51.130 52.037 -0.042 0.000 0.781 181 A CB -1.392 17.596 19.000 -0.019 0.000 1.020 181 A HN 0.437 nan 8.150 nan 0.000 0.494 182 P HA 0.276 nan 4.420 nan 0.000 0.270 182 P C -0.216 177.080 177.300 -0.006 0.000 1.227 182 P CA 0.336 63.428 63.100 -0.013 0.000 0.788 182 P CB 0.540 32.236 31.700 -0.006 0.000 0.926 183 T N 1.198 115.758 114.554 0.010 0.000 2.900 183 T HA 0.297 4.648 4.350 0.002 0.000 0.303 183 T C -2.118 172.578 174.700 -0.007 0.000 1.142 183 T CA -1.005 61.109 62.100 0.024 0.000 1.007 183 T CB 1.498 70.412 68.868 0.076 0.000 1.156 183 T HN 0.110 nan 8.240 nan 0.000 0.490 184 P HA -0.011 nan 4.420 nan 0.000 0.226 184 P C 0.475 177.641 177.300 -0.223 0.000 1.146 184 P CA 0.885 63.855 63.100 -0.217 0.000 0.773 184 P CB 0.047 31.533 31.700 -0.356 0.000 0.772 185 W N -0.161 121.146 121.300 0.012 0.000 2.678 185 W HA 0.259 4.920 4.660 0.002 0.000 0.256 185 W C 1.074 177.605 176.519 0.020 0.000 1.280 185 W CA 0.774 58.132 57.345 0.022 0.000 1.345 185 W CB 0.117 29.593 29.460 0.027 0.000 1.118 185 W HN -0.066 nan 8.180 nan 0.000 0.629 186 G N -1.463 107.448 108.800 0.185 0.000 2.350 186 G HA2 0.069 4.030 3.960 0.002 0.000 0.305 186 G HA3 0.069 4.030 3.960 0.002 0.000 0.305 186 G C -0.091 174.853 174.900 0.073 0.000 1.479 186 G CA -0.279 44.892 45.100 0.119 0.000 0.949 186 G HN -0.220 nan 8.290 nan 0.000 0.651 187 S N -0.490 115.241 115.700 0.052 0.000 2.475 187 S HA 0.160 4.630 4.470 0.002 0.000 0.224 187 S C 0.798 175.418 174.600 0.033 0.000 1.042 187 S CA 0.532 58.751 58.200 0.032 0.000 0.935 187 S CB 0.077 63.292 63.200 0.026 0.000 0.801 187 S HN 0.417 nan 8.310 nan 0.000 0.509 188 K N 1.908 122.338 120.400 0.050 0.000 2.267 188 K HA 0.381 4.702 4.320 0.002 0.000 0.282 188 K C -0.679 175.966 176.600 0.074 0.000 1.078 188 K CA 0.281 56.604 56.287 0.061 0.000 0.903 188 K CB 0.804 33.343 32.500 0.064 0.000 1.111 188 K HN 0.275 nan 8.250 nan 0.000 0.475 189 M N 4.623 124.272 119.600 0.082 0.000 3.036 189 M HA 0.154 4.635 4.480 0.002 0.000 0.323 189 M C -2.196 174.248 176.300 0.241 0.000 1.248 189 M CA -1.554 53.812 55.300 0.110 0.000 0.819 189 M CB 1.051 33.670 32.600 0.032 0.000 1.361 189 M HN 0.105 nan 8.290 nan 0.000 0.510 190 P HA -0.022 nan 4.420 nan 0.000 0.272 190 P C -0.283 177.173 177.300 0.259 0.000 1.223 190 P CA -0.194 63.071 63.100 0.275 0.000 0.784 190 P CB 0.552 32.358 31.700 0.177 0.000 0.923 191 F N 1.836 121.857 119.950 0.118 0.000 2.623 191 F HA 0.210 4.738 4.527 0.001 0.000 0.386 191 F C 1.604 177.456 175.800 0.087 0.000 1.068 191 F CA 2.074 60.127 58.000 0.088 0.000 1.265 191 F CB -0.488 38.511 39.000 -0.001 0.000 1.026 191 F HN 0.738 nan 8.300 nan 0.000 0.568 192 G N 3.544 111.907 108.800 -0.728 0.000 2.184 192 G HA2 -0.355 3.606 3.960 0.002 0.000 0.264 192 G HA3 -0.355 3.606 3.960 0.002 0.000 0.264 192 G C 0.164 175.049 174.900 -0.025 0.000 0.975 192 G CA 0.269 45.086 45.100 -0.473 0.000 0.642 192 G HN 0.863 nan 8.290 nan 0.000 0.536 193 E N 0.075 120.294 120.200 0.033 0.000 2.415 193 E HA 0.394 4.745 4.350 0.002 0.000 0.263 193 E C 0.450 177.112 176.600 0.104 0.000 0.995 193 E CA -0.556 55.894 56.400 0.084 0.000 0.915 193 E CB 0.409 30.157 29.700 0.081 0.000 0.951 193 E HN 0.492 nan 8.360 nan 0.000 0.449 194 L N 6.182 127.433 121.223 0.046 0.000 2.295 194 L HA 0.127 4.468 4.340 0.002 0.000 0.288 194 L C 0.392 177.192 176.870 -0.116 0.000 1.079 194 L CA 0.267 55.019 54.840 -0.147 0.000 0.830 194 L CB 0.532 42.502 42.059 -0.149 0.000 1.200 194 L HN 0.766 nan 8.230 nan 0.000 0.438 195 M N 4.969 124.486 119.600 -0.138 0.000 2.357 195 M HA 0.191 4.672 4.480 0.002 0.000 0.266 195 M C 0.024 176.386 176.300 0.104 0.000 1.095 195 M CA 0.831 56.136 55.300 0.008 0.000 1.156 195 M CB -0.457 32.153 32.600 0.017 0.000 1.365 195 M HN 0.551 nan 8.290 nan 0.000 0.447 196 F N 0.060 119.865 119.950 -0.242 0.000 2.641 196 F HA 0.514 5.041 4.527 0.001 0.000 0.308 196 F C -1.515 174.093 175.800 -0.320 0.000 1.105 196 F CA -1.047 56.836 58.000 -0.195 0.000 0.964 196 F CB 1.546 40.446 39.000 -0.167 0.000 1.294 196 F HN 0.007 nan 8.300 nan 0.000 0.442 197 E N 3.302 122.716 120.200 -1.310 0.000 2.287 197 E HA 0.406 4.757 4.350 0.002 0.000 0.274 197 E C -1.281 174.591 176.600 -1.213 0.000 0.896 197 E CA -0.709 55.045 56.400 -1.077 0.000 0.788 197 E CB 1.813 31.178 29.700 -0.559 0.000 1.244 197 E HN 0.771 nan 8.360 nan 0.000 0.408 198 S N 2.026 117.115 115.700 -1.019 0.000 2.580 198 S HA 0.056 4.527 4.470 0.002 0.000 0.266 198 S C 0.640 175.090 174.600 -0.250 0.000 1.354 198 S CA -0.035 57.853 58.200 -0.519 0.000 1.008 198 S CB 1.037 63.998 63.200 -0.399 0.000 0.898 198 S HN 0.513 nan 8.310 nan 0.000 0.555 199 S N -0.439 115.231 115.700 -0.050 0.000 2.506 199 S HA 0.412 4.883 4.470 0.002 0.000 0.245 199 S C -0.022 174.590 174.600 0.020 0.000 1.088 199 S CA -0.549 57.638 58.200 -0.021 0.000 1.099 199 S CB -0.419 62.787 63.200 0.010 0.000 0.805 199 S HN 0.748 nan 8.310 nan 0.000 0.461 200 S N 0.565 116.284 115.700 0.033 0.000 2.536 200 S HA 0.644 5.115 4.470 0.002 0.000 0.298 200 S C -0.071 174.547 174.600 0.030 0.000 1.083 200 S CA -0.504 57.718 58.200 0.036 0.000 0.995 200 S CB 2.020 65.269 63.200 0.082 0.000 1.058 200 S HN 0.259 nan 8.310 nan 0.000 0.488 201 S N 2.781 118.463 115.700 -0.031 0.000 2.581 201 S HA 0.442 4.913 4.470 0.002 0.000 0.245 201 S C -0.980 173.355 174.600 -0.441 0.000 1.115 201 S CA -0.436 57.731 58.200 -0.055 0.000 1.093 201 S CB -1.022 62.158 63.200 -0.033 0.000 0.853 201 S HN 0.714 nan 8.310 nan 0.000 0.479 202 C N 0.706 119.760 119.300 -0.410 0.000 2.608 202 C HA 0.869 5.329 4.460 0.002 0.000 0.325 202 C C 0.525 175.280 174.990 -0.390 0.000 1.147 202 C CA -0.611 58.044 59.018 -0.604 0.000 1.359 202 C CB 0.419 27.961 27.740 -0.330 0.000 1.912 202 C HN 0.829 nan 8.230 nan 0.000 0.466 203 G N 2.930 111.418 108.800 -0.520 0.000 3.285 203 G HA2 -0.099 3.862 3.960 0.002 0.000 0.685 203 G HA3 -0.099 3.862 3.960 0.002 0.000 0.685 203 G C -0.549 174.428 174.900 0.128 0.000 0.938 203 G CA -0.751 44.214 45.100 -0.224 0.000 0.778 203 G HN 0.757 nan 8.290 nan 0.000 0.515 204 W N 1.862 123.307 121.300 0.242 0.000 2.210 204 W HA 0.368 5.029 4.660 0.002 0.000 0.330 204 W C 0.671 177.092 176.519 -0.163 0.000 1.334 204 W CA -0.668 56.672 57.345 -0.009 0.000 1.227 204 W CB 0.508 29.834 29.460 -0.223 0.000 1.178 204 W HN 0.459 nan 8.180 nan 0.000 0.560 205 V N 5.416 125.380 119.914 0.084 0.000 2.313 205 V HA -0.044 4.077 4.120 0.002 0.000 0.252 205 V C 1.453 177.564 176.094 0.028 0.000 1.112 205 V CA -0.276 62.065 62.300 0.069 0.000 0.984 205 V CB -0.320 31.517 31.823 0.024 0.000 1.157 205 V HN 0.564 nan 8.190 nan 0.000 0.493 206 H N 3.299 122.496 119.070 0.211 0.000 2.389 206 H HA 0.068 4.625 4.556 0.002 0.000 0.299 206 H C 1.218 176.601 175.328 0.091 0.000 1.081 206 H CA 1.259 57.398 56.048 0.151 0.000 1.345 206 H CB 0.539 30.401 29.762 0.167 0.000 1.393 206 H HN 0.656 nan 8.280 nan 0.000 0.520 207 G N -0.098 108.830 108.800 0.214 0.000 2.719 207 G HA2 0.481 4.442 3.960 0.002 0.000 0.298 207 G HA3 0.481 4.442 3.960 0.002 0.000 0.298 207 G C -1.039 173.944 174.900 0.138 0.000 1.411 207 G CA -0.189 44.993 45.100 0.137 0.000 0.991 207 G HN 0.219 nan 8.290 nan 0.000 0.509 208 V N -2.085 117.884 119.914 0.091 0.000 2.962 208 V HA 0.915 5.036 4.120 0.002 0.000 0.313 208 V C -0.585 175.548 176.094 0.064 0.000 1.099 208 V CA -1.228 61.121 62.300 0.082 0.000 0.971 208 V CB 1.367 33.177 31.823 -0.020 0.000 1.028 208 V HN 1.360 nan 8.190 nan 0.000 0.430 209 C N 3.272 122.619 119.300 0.077 0.000 3.006 209 C HA 0.692 5.153 4.460 0.002 0.000 0.359 209 C C -0.940 174.238 174.990 0.313 0.000 1.103 209 C CA -0.526 58.604 59.018 0.187 0.000 1.286 209 C CB 0.673 28.547 27.740 0.223 0.000 1.694 209 C HN 0.948 nan 8.230 nan 0.000 0.511 210 F N 3.716 123.833 119.950 0.279 0.000 2.379 210 F HA 0.499 5.027 4.527 0.001 0.000 0.332 210 F C 1.341 177.084 175.800 -0.095 0.000 1.096 210 F CA 0.043 58.126 58.000 0.139 0.000 1.105 210 F CB 1.744 40.778 39.000 0.057 0.000 1.189 210 F HN 0.783 nan 8.300 nan 0.000 0.515 211 S N 1.957 117.445 115.700 -0.353 0.000 2.617 211 S HA 0.356 4.827 4.470 0.002 0.000 0.259 211 S C 1.045 175.446 174.600 -0.333 0.000 1.301 211 S CA -0.359 57.241 58.200 -1.000 0.000 0.984 211 S CB 1.222 63.770 63.200 -1.087 0.000 0.954 211 S HN 0.809 nan 8.310 nan 0.000 0.572 212 A N 1.703 124.373 122.820 -0.251 0.000 1.908 212 A HA -0.183 4.138 4.320 0.002 0.000 0.218 212 A C 1.896 179.395 177.584 -0.141 0.000 1.181 212 A CA 2.039 54.008 52.037 -0.113 0.000 0.627 212 A CB -1.434 17.535 19.000 -0.053 0.000 0.818 212 A HN 1.007 nan 8.150 nan 0.000 0.445 213 N N -2.023 116.582 118.700 -0.158 0.000 2.353 213 N HA 0.286 5.027 4.740 0.002 0.000 0.185 213 N C 1.068 176.445 175.510 -0.222 0.000 1.098 213 N CA 1.265 54.231 53.050 -0.139 0.000 0.872 213 N CB -0.236 38.204 38.487 -0.078 0.000 0.970 213 N HN 0.809 nan 8.380 nan 0.000 0.467 214 G N -0.379 108.249 108.800 -0.287 0.000 2.179 214 G HA2 -0.356 3.605 3.960 0.002 0.000 0.260 214 G HA3 -0.356 3.605 3.960 0.002 0.000 0.260 214 G C 0.974 176.011 174.900 0.228 0.000 0.977 214 G CA 0.769 45.638 45.100 -0.385 0.000 0.641 214 G HN 0.798 nan 8.290 nan 0.000 0.533 215 S N -0.919 114.850 115.700 0.116 0.000 2.603 215 S HA 0.394 4.865 4.470 0.002 0.000 0.220 215 S C 0.929 175.593 174.600 0.107 0.000 0.967 215 S CA 0.561 58.783 58.200 0.037 0.000 0.920 215 S CB 0.339 63.481 63.200 -0.096 0.000 0.773 215 S HN 0.648 nan 8.310 nan 0.000 0.529 216 R N -0.129 120.524 120.500 0.255 0.000 2.686 216 R HA 0.751 5.092 4.340 0.002 0.000 0.283 216 R C -1.921 174.638 176.300 0.431 0.000 0.978 216 R CA -0.632 55.627 56.100 0.265 0.000 0.897 216 R CB 2.400 32.725 30.300 0.042 0.000 1.192 216 R HN 0.137 nan 8.270 nan 0.000 0.457 217 V N 1.475 121.646 119.914 0.427 0.000 2.638 217 V HA 0.846 4.966 4.120 0.002 0.000 0.306 217 V C -1.254 175.044 176.094 0.340 0.000 1.052 217 V CA -0.380 62.084 62.300 0.273 0.000 0.885 217 V CB 1.819 33.543 31.823 -0.165 0.000 0.999 217 V HN 0.947 nan 8.190 nan 0.000 0.424 218 A N 5.763 128.768 122.820 0.308 0.000 2.413 218 A HA 1.061 5.382 4.320 0.002 0.000 0.307 218 A C -1.431 176.265 177.584 0.187 0.000 1.087 218 A CA -0.504 51.561 52.037 0.046 0.000 0.750 218 A CB 1.542 20.343 19.000 -0.331 0.000 1.296 218 A HN 1.729 nan 8.150 nan 0.000 0.423 219 W N 0.083 121.309 121.300 -0.123 0.000 3.213 219 W HA 0.617 5.277 4.660 0.001 0.000 0.318 219 W C -1.562 174.900 176.519 -0.095 0.000 1.248 219 W CA -1.023 56.269 57.345 -0.089 0.000 1.187 219 W CB 0.734 30.162 29.460 -0.053 0.000 1.403 219 W HN 0.868 nan 8.180 nan 0.000 0.556 220 V N 0.374 120.357 119.914 0.114 0.000 2.555 220 V HA 0.872 4.993 4.120 0.002 0.000 0.302 220 V C -0.370 175.848 176.094 0.207 0.000 1.038 220 V CA -0.661 61.658 62.300 0.032 0.000 0.887 220 V CB 1.004 32.832 31.823 0.007 0.000 0.991 220 V HN 0.706 nan 8.190 nan 0.000 0.434 221 S N 0.851 116.651 115.700 0.167 0.000 2.726 221 S HA 0.467 4.937 4.470 0.002 0.000 0.308 221 S C 0.458 175.194 174.600 0.227 0.000 1.115 221 S CA -0.356 57.972 58.200 0.215 0.000 0.965 221 S CB 1.464 64.779 63.200 0.193 0.000 1.145 221 S HN 1.013 nan 8.310 nan 0.000 0.532 222 H N 1.323 120.475 119.070 0.136 0.000 2.521 222 H HA -0.020 4.537 4.556 0.002 0.000 0.286 222 H C 0.857 176.174 175.328 -0.018 0.000 1.034 222 H CA 1.515 57.657 56.048 0.156 0.000 1.278 222 H CB 0.059 29.843 29.762 0.037 0.000 1.386 222 H HN 0.561 nan 8.280 nan 0.000 0.567 223 D N -0.906 119.471 120.400 -0.038 0.000 2.400 223 D HA -0.001 4.640 4.640 0.002 0.000 0.243 223 D C 0.022 176.264 176.300 -0.096 0.000 1.184 223 D CA 0.322 54.263 54.000 -0.099 0.000 0.853 223 D CB -0.626 40.107 40.800 -0.112 0.000 0.944 223 D HN 0.054 nan 8.370 nan 0.000 0.501 224 S N -0.815 114.824 115.700 -0.100 0.000 3.631 224 S HA -0.157 4.314 4.470 0.002 0.000 0.366 224 S C 0.184 174.731 174.600 -0.089 0.000 0.993 224 S CA 1.017 59.162 58.200 -0.091 0.000 1.167 224 S CB -1.987 61.155 63.200 -0.097 0.000 0.909 224 S HN 0.878 nan 8.310 nan 0.000 0.478 225 T N -2.654 111.841 114.554 -0.098 0.000 2.906 225 T HA 0.780 5.131 4.350 0.002 0.000 0.295 225 T C -0.520 174.032 174.700 -0.247 0.000 1.075 225 T CA -0.553 61.454 62.100 -0.154 0.000 1.005 225 T CB 2.255 71.045 68.868 -0.129 0.000 1.136 225 T HN 0.490 nan 8.240 nan 0.000 0.498 226 V N 1.133 120.810 119.914 -0.395 0.000 2.588 226 V HA 0.712 4.833 4.120 0.002 0.000 0.304 226 V C -0.968 174.741 176.094 -0.642 0.000 1.042 226 V CA -0.489 61.463 62.300 -0.579 0.000 0.877 226 V CB 0.684 31.958 31.823 -0.915 0.000 0.996 226 V HN 1.323 nan 8.190 nan 0.000 0.425 227 C N 5.951 124.694 119.300 -0.927 0.000 2.779 227 C HA 0.769 5.230 4.460 0.002 0.000 0.314 227 C C -0.483 173.853 174.990 -1.089 0.000 1.231 227 C CA -0.952 57.398 59.018 -1.114 0.000 1.652 227 C CB 1.449 28.194 27.740 -1.659 0.000 2.198 227 C HN 0.975 nan 8.230 nan 0.000 0.483 228 L N 1.996 122.779 121.223 -0.733 0.000 2.476 228 L HA 0.715 5.056 4.340 0.002 0.000 0.269 228 L C -0.466 176.279 176.870 -0.208 0.000 0.965 228 L CA -0.035 54.545 54.840 -0.434 0.000 0.845 228 L CB 1.184 42.963 42.059 -0.467 0.000 1.259 228 L HN 0.863 nan 8.230 nan 0.000 0.403 229 A N 2.891 125.750 122.820 0.065 0.000 2.260 229 A HA 0.460 4.781 4.320 0.002 0.000 0.308 229 A C -0.868 176.753 177.584 0.061 0.000 1.254 229 A CA -0.435 51.684 52.037 0.137 0.000 0.874 229 A CB 0.686 19.750 19.000 0.107 0.000 1.153 229 A HN 0.669 nan 8.150 nan 0.000 0.527 230 D N 3.107 123.501 120.400 -0.010 0.000 2.428 230 D HA 0.480 5.120 4.640 0.002 0.000 0.221 230 D C 1.090 177.267 176.300 -0.205 0.000 1.123 230 D CA 0.349 54.314 54.000 -0.059 0.000 0.869 230 D CB 1.354 42.193 40.800 0.065 0.000 1.032 230 D HN 0.476 nan 8.370 nan 0.000 0.506 231 A N 3.692 126.201 122.820 -0.519 0.000 2.070 231 A HA -0.131 4.190 4.320 0.002 0.000 0.220 231 A C 1.397 178.717 177.584 -0.440 0.000 1.159 231 A CA 0.960 52.472 52.037 -0.874 0.000 0.656 231 A CB 0.069 17.974 19.000 -1.825 0.000 0.800 231 A HN 0.480 nan 8.150 nan 0.000 0.453 232 D N -0.466 119.779 120.400 -0.258 0.000 2.340 232 D HA 0.059 4.700 4.640 0.002 0.000 0.220 232 D C 0.415 176.670 176.300 -0.074 0.000 1.039 232 D CA 0.627 54.541 54.000 -0.142 0.000 0.866 232 D CB 0.156 40.904 40.800 -0.086 0.000 0.913 232 D HN 0.437 nan 8.370 nan 0.000 0.523 233 K N 1.157 121.521 120.400 -0.060 0.000 3.202 233 K HA 0.100 4.421 4.320 0.002 0.000 0.206 233 K C -0.227 176.370 176.600 -0.005 0.000 1.142 233 K CA -0.441 55.842 56.287 -0.008 0.000 0.979 233 K CB 0.939 33.465 32.500 0.043 0.000 0.863 233 K HN -0.276 nan 8.250 nan 0.000 0.479 234 K N 0.593 120.973 120.400 -0.034 0.000 3.071 234 K HA -0.223 4.098 4.320 0.002 0.000 0.265 234 K C 0.069 176.690 176.600 0.034 0.000 1.060 234 K CA 0.854 57.139 56.287 -0.004 0.000 0.767 234 K CB -2.050 30.465 32.500 0.024 0.000 1.241 234 K HN 0.732 nan 8.250 nan 0.000 0.486 235 M N -3.332 116.256 119.600 -0.021 0.000 2.653 235 M HA -0.272 4.208 4.480 0.002 0.000 0.203 235 M C 0.391 176.780 176.300 0.149 0.000 0.502 235 M CA 1.260 56.591 55.300 0.051 0.000 0.601 235 M CB -1.821 30.917 32.600 0.230 0.000 2.228 235 M HN 0.423 nan 8.290 nan 0.000 0.711 236 A N 0.563 123.444 122.820 0.101 0.000 2.498 236 A HA 0.500 4.820 4.320 0.002 0.000 0.239 236 A C 0.343 178.015 177.584 0.147 0.000 1.068 236 A CA -0.139 51.974 52.037 0.127 0.000 0.766 236 A CB 0.426 19.486 19.000 0.101 0.000 1.003 236 A HN 0.302 nan 8.150 nan 0.000 0.497 237 V N 2.197 122.213 119.914 0.169 0.000 2.370 237 V HA 0.554 4.675 4.120 0.002 0.000 0.283 237 V C 0.617 176.755 176.094 0.073 0.000 1.023 237 V CA -0.146 62.247 62.300 0.155 0.000 0.857 237 V CB 1.034 33.019 31.823 0.271 0.000 0.985 237 V HN 1.119 nan 8.190 nan 0.000 0.443 238 A N 4.050 126.874 122.820 0.006 0.000 2.290 238 A HA 0.816 5.137 4.320 0.002 0.000 0.310 238 A C 0.164 177.684 177.584 -0.107 0.000 1.202 238 A CA -0.291 51.752 52.037 0.010 0.000 0.837 238 A CB 0.740 19.807 19.000 0.112 0.000 1.139 238 A HN 0.740 nan 8.150 nan 0.000 0.509 239 T N 1.661 116.168 114.554 -0.078 0.000 2.908 239 T HA 0.634 4.985 4.350 0.002 0.000 0.290 239 T C -1.299 173.338 174.700 -0.105 0.000 1.034 239 T CA -0.316 61.700 62.100 -0.140 0.000 1.010 239 T CB 1.375 70.186 68.868 -0.094 0.000 1.068 239 T HN 0.660 nan 8.240 nan 0.000 0.481 240 L N 2.343 123.475 121.223 -0.151 0.000 2.541 240 L HA 0.744 5.085 4.340 0.002 0.000 0.266 240 L C -0.745 176.063 176.870 -0.103 0.000 0.966 240 L CA -0.613 54.172 54.840 -0.093 0.000 0.871 240 L CB 0.976 42.991 42.059 -0.074 0.000 1.232 240 L HN 0.808 nan 8.230 nan 0.000 0.408 241 A N 3.272 126.056 122.820 -0.060 0.000 2.309 241 A HA 0.640 4.960 4.320 0.002 0.000 0.290 241 A C 0.209 177.765 177.584 -0.047 0.000 1.206 241 A CA 0.048 52.048 52.037 -0.063 0.000 0.850 241 A CB 0.418 19.386 19.000 -0.053 0.000 1.118 241 A HN 0.794 nan 8.150 nan 0.000 0.523 242 S N 1.365 117.032 115.700 -0.055 0.000 2.610 242 S HA 0.219 4.690 4.470 0.002 0.000 0.273 242 S C 0.711 175.261 174.600 -0.083 0.000 1.274 242 S CA -0.324 57.839 58.200 -0.061 0.000 1.023 242 S CB 0.673 63.857 63.200 -0.027 0.000 0.962 242 S HN 0.696 nan 8.310 nan 0.000 0.523 243 E N 0.892 121.023 120.200 -0.115 0.000 2.479 243 E HA 0.094 4.445 4.350 0.002 0.000 0.193 243 E C 0.583 177.137 176.600 -0.078 0.000 1.049 243 E CA 0.217 56.561 56.400 -0.093 0.000 0.870 243 E CB 0.412 30.050 29.700 -0.103 0.000 0.944 243 E HN 0.816 nan 8.360 nan 0.000 0.492 244 T N -2.494 112.011 114.554 -0.081 0.000 2.768 244 T HA 0.460 4.811 4.350 0.002 0.000 0.268 244 T C 0.411 175.071 174.700 -0.067 0.000 0.969 244 T CA -0.893 61.172 62.100 -0.058 0.000 1.008 244 T CB 0.687 69.531 68.868 -0.039 0.000 1.371 244 T HN -0.129 nan 8.240 nan 0.000 0.587 245 L N 1.371 122.554 121.223 -0.067 0.000 2.476 245 L HA 0.322 4.663 4.340 0.002 0.000 0.264 245 L C -2.142 174.685 176.870 -0.072 0.000 1.224 245 L CA -1.956 52.840 54.840 -0.074 0.000 0.821 245 L CB -0.394 41.639 42.059 -0.043 0.000 1.101 245 L HN 0.474 nan 8.230 nan 0.000 0.488 246 P HA 0.048 nan 4.420 nan 0.000 0.265 246 P C -0.869 176.422 177.300 -0.015 0.000 1.187 246 P CA 0.174 63.230 63.100 -0.073 0.000 0.766 246 P CB 0.390 31.946 31.700 -0.239 0.000 0.820 247 L N 3.340 124.557 121.223 -0.009 0.000 2.307 247 L HA 0.288 4.629 4.340 0.002 0.000 0.282 247 L C 1.384 178.238 176.870 -0.026 0.000 1.051 247 L CA -0.329 54.490 54.840 -0.034 0.000 0.804 247 L CB 0.735 42.794 42.059 -0.000 0.000 1.197 247 L HN 0.365 nan 8.230 nan 0.000 0.431 248 L N 2.334 123.483 121.223 -0.123 0.000 2.575 248 L HA 0.428 4.769 4.340 0.002 0.000 0.228 248 L C 0.607 177.476 176.870 -0.001 0.000 1.075 248 L CA 0.126 54.887 54.840 -0.130 0.000 0.867 248 L CB 0.255 42.130 42.059 -0.306 0.000 1.097 248 L HN 0.675 nan 8.230 nan 0.000 0.485 249 A N -0.130 122.682 122.820 -0.015 0.000 2.498 249 A HA 0.764 5.085 4.320 0.002 0.000 0.298 249 A C -1.452 176.131 177.584 -0.001 0.000 1.075 249 A CA -0.459 51.586 52.037 0.013 0.000 0.714 249 A CB 2.563 21.572 19.000 0.015 0.000 1.299 249 A HN -0.179 nan 8.150 nan 0.000 0.407 250 V N 0.261 120.176 119.914 0.002 0.000 3.000 250 V HA 0.845 4.966 4.120 0.002 0.000 0.300 250 V C -0.943 175.131 176.094 -0.034 0.000 1.251 250 V CA 0.530 62.803 62.300 -0.045 0.000 0.972 250 V CB 2.227 34.001 31.823 -0.082 0.000 1.065 250 V HN 1.607 nan 8.190 nan 0.000 0.431 251 T N 5.053 119.557 114.554 -0.085 0.000 2.889 251 T HA 0.651 5.001 4.350 0.002 0.000 0.315 251 T C -1.383 173.279 174.700 -0.063 0.000 1.291 251 T CA -0.244 61.851 62.100 -0.008 0.000 1.028 251 T CB 1.099 69.989 68.868 0.036 0.000 1.235 251 T HN 0.458 nan 8.240 nan 0.000 0.491 252 F N 3.516 123.483 119.950 0.028 0.000 2.389 252 F HA 0.432 4.960 4.527 0.001 0.000 0.337 252 F C 1.610 177.424 175.800 0.024 0.000 1.112 252 F CA -0.405 57.614 58.000 0.032 0.000 1.192 252 F CB 0.989 40.027 39.000 0.062 0.000 1.185 252 F HN 0.558 nan 8.300 nan 0.000 0.552 253 I N -1.502 119.192 120.570 0.206 0.000 4.288 253 I HA 0.320 4.491 4.170 0.002 0.000 0.331 253 I C 0.074 176.285 176.117 0.156 0.000 1.322 253 I CA 0.043 61.427 61.300 0.140 0.000 1.149 253 I CB 0.435 38.476 38.000 0.069 0.000 1.112 253 I HN 0.537 nan 8.210 nan 0.000 0.403 254 T N -3.408 111.268 114.554 0.204 0.000 2.769 254 T HA 0.293 4.644 4.350 0.002 0.000 0.306 254 T C 0.316 175.148 174.700 0.220 0.000 1.400 254 T CA -0.522 61.676 62.100 0.163 0.000 1.007 254 T CB 1.828 70.772 68.868 0.128 0.000 1.392 254 T HN -0.053 nan 8.240 nan 0.000 0.500 255 E N 0.629 120.907 120.200 0.130 0.000 2.267 255 E HA -0.014 4.337 4.350 0.002 0.000 0.197 255 E C 1.306 178.058 176.600 0.253 0.000 0.998 255 E CA 1.257 57.715 56.400 0.097 0.000 0.830 255 E CB -0.151 29.578 29.700 0.048 0.000 0.751 255 E HN 0.624 nan 8.360 nan 0.000 0.491 256 S N -0.638 115.224 115.700 0.269 0.000 2.701 256 S HA 0.199 4.670 4.470 0.002 0.000 0.242 256 S C 0.124 174.884 174.600 0.267 0.000 1.025 256 S CA -0.311 58.079 58.200 0.315 0.000 1.016 256 S CB 1.029 64.356 63.200 0.212 0.000 0.977 256 S HN -0.103 nan 8.310 nan 0.000 0.546 257 S N 1.563 117.409 115.700 0.244 0.000 2.526 257 S HA 0.721 5.192 4.470 0.002 0.000 0.293 257 S C -0.867 173.769 174.600 0.060 0.000 1.092 257 S CA -0.600 57.681 58.200 0.134 0.000 0.980 257 S CB 1.491 64.746 63.200 0.091 0.000 1.048 257 S HN 0.227 nan 8.310 nan 0.000 0.483 258 L N 2.123 123.329 121.223 -0.029 0.000 2.370 258 L HA 0.764 5.105 4.340 0.002 0.000 0.266 258 L C -1.117 175.710 176.870 -0.071 0.000 1.002 258 L CA -0.990 53.763 54.840 -0.145 0.000 0.818 258 L CB 1.991 43.895 42.059 -0.258 0.000 1.325 258 L HN 0.314 nan 8.230 nan 0.000 0.418 259 V N 1.449 121.265 119.914 -0.163 0.000 2.531 259 V HA 0.859 4.980 4.120 0.002 0.000 0.301 259 V C -0.298 175.697 176.094 -0.166 0.000 1.034 259 V CA -0.363 61.790 62.300 -0.246 0.000 0.865 259 V CB 1.620 33.071 31.823 -0.620 0.000 0.995 259 V HN 0.881 nan 8.190 nan 0.000 0.424 260 A N 3.774 126.570 122.820 -0.040 0.000 2.515 260 A HA 1.075 5.396 4.320 0.002 0.000 0.296 260 A C -0.555 177.024 177.584 -0.009 0.000 1.094 260 A CA -0.118 51.925 52.037 0.011 0.000 0.718 260 A CB 2.156 21.242 19.000 0.143 0.000 1.307 260 A HN 1.617 nan 8.150 nan 0.000 0.408 261 A N -0.695 122.102 122.820 -0.038 0.000 2.602 261 A HA 1.000 5.321 4.320 0.002 0.000 0.290 261 A C 0.064 177.572 177.584 -0.127 0.000 1.114 261 A CA 0.144 52.131 52.037 -0.085 0.000 0.683 261 A CB 1.101 20.056 19.000 -0.075 0.000 1.281 261 A HN 2.572 nan 8.150 nan 0.000 0.416 262 G N -1.099 107.580 108.800 -0.202 0.000 2.725 262 G HA2 0.305 4.266 3.960 0.002 0.000 0.098 262 G HA3 0.305 4.266 3.960 0.002 0.000 0.098 262 G C 0.172 174.874 174.900 -0.330 0.000 1.188 262 G CA 0.159 45.089 45.100 -0.284 0.000 1.237 262 G HN 0.677 nan 8.290 nan 0.000 0.596 263 H N 0.992 119.968 119.070 -0.157 0.000 2.546 263 H HA 0.053 4.609 4.556 0.001 0.000 0.277 263 H C 1.450 176.676 175.328 -0.170 0.000 1.004 263 H CA 1.265 57.235 56.048 -0.130 0.000 1.231 263 H CB 0.365 30.067 29.762 -0.100 0.000 1.382 263 H HN 0.269 nan 8.280 nan 0.000 0.580 264 D N -0.298 119.968 120.400 -0.225 0.000 2.269 264 D HA -0.038 4.603 4.640 0.002 0.000 0.208 264 D C 1.139 177.193 176.300 -0.410 0.000 0.963 264 D CA 0.516 54.260 54.000 -0.427 0.000 0.864 264 D CB 0.200 40.421 40.800 -0.965 0.000 0.936 264 D HN 0.322 nan 8.370 nan 0.000 0.505 265 C N -1.021 118.097 119.300 -0.303 0.000 4.924 265 C HA -0.181 4.279 4.460 0.002 0.000 0.239 265 C C -0.110 174.948 174.990 0.113 0.000 1.180 265 C CA -0.137 58.855 59.018 -0.044 0.000 1.530 265 C CB -2.870 24.938 27.740 0.114 0.000 1.701 265 C HN 0.392 nan 8.230 nan 0.000 0.666 266 F N -1.611 118.396 119.950 0.095 0.000 2.631 266 F HA 0.882 5.410 4.527 0.001 0.000 0.308 266 F C -2.901 172.886 175.800 -0.021 0.000 1.097 266 F CA -3.049 55.005 58.000 0.089 0.000 0.952 266 F CB 0.473 39.529 39.000 0.094 0.000 1.307 266 F HN -0.159 nan 8.300 nan 0.000 0.450 267 P HA 0.436 nan 4.420 nan 0.000 0.278 267 P C -0.999 176.341 177.300 0.067 0.000 1.238 267 P CA -0.291 62.782 63.100 -0.045 0.000 0.794 267 P CB 2.031 33.528 31.700 -0.339 0.000 0.955 268 V N 0.827 120.742 119.914 0.002 0.000 3.040 268 V HA 0.675 4.796 4.120 0.002 0.000 0.312 268 V C -0.813 175.108 176.094 -0.288 0.000 1.115 268 V CA -1.265 60.995 62.300 -0.066 0.000 0.998 268 V CB 1.862 33.722 31.823 0.062 0.000 1.042 268 V HN 0.415 nan 8.190 nan 0.000 0.433 269 L N 2.507 123.442 121.223 -0.480 0.000 2.325 269 L HA 0.845 5.186 4.340 0.002 0.000 0.278 269 L C -1.255 175.202 176.870 -0.688 0.000 1.023 269 L CA -0.150 54.422 54.840 -0.447 0.000 0.811 269 L CB 1.357 43.225 42.059 -0.319 0.000 1.249 269 L HN 0.697 nan 8.230 nan 0.000 0.431 270 F N 1.608 121.490 119.950 -0.113 0.000 2.565 270 F HA 0.701 5.228 4.527 0.001 0.000 0.313 270 F C 0.044 175.813 175.800 -0.052 0.000 1.091 270 F CA -0.493 57.465 58.000 -0.069 0.000 0.915 270 F CB 2.549 41.516 39.000 -0.057 0.000 1.208 270 F HN 0.577 nan 8.300 nan 0.000 0.453 271 T N -0.844 113.817 114.554 0.180 0.000 2.893 271 T HA 0.511 4.862 4.350 0.002 0.000 0.291 271 T C -1.719 173.107 174.700 0.210 0.000 1.028 271 T CA -0.756 61.430 62.100 0.143 0.000 0.995 271 T CB 1.793 70.701 68.868 0.065 0.000 1.051 271 T HN 0.476 nan 8.240 nan 0.000 0.470 272 Y N 1.944 122.282 120.300 0.063 0.000 2.328 272 Y HA 0.501 5.052 4.550 0.002 0.000 0.337 272 Y C -0.761 175.168 175.900 0.048 0.000 0.966 272 Y CA -1.475 56.658 58.100 0.056 0.000 1.136 272 Y CB 1.462 39.970 38.460 0.081 0.000 1.170 272 Y HN 0.802 nan 8.280 nan 0.000 0.470 273 D N 3.895 124.060 120.400 -0.391 0.000 2.428 273 D HA 0.091 4.732 4.640 0.002 0.000 0.221 273 D C 0.867 176.725 176.300 -0.737 0.000 1.123 273 D CA 0.306 54.068 54.000 -0.397 0.000 0.869 273 D CB 1.557 42.244 40.800 -0.188 0.000 1.032 273 D HN 0.713 nan 8.370 nan 0.000 0.506 274 S N 3.108 118.379 115.700 -0.715 0.000 2.359 274 S HA -0.224 4.247 4.470 0.002 0.000 0.224 274 S C 1.959 176.395 174.600 -0.274 0.000 1.035 274 S CA 1.658 59.521 58.200 -0.561 0.000 1.018 274 S CB -0.030 63.043 63.200 -0.212 0.000 0.876 274 S HN 0.599 nan 8.310 nan 0.000 0.448 275 A N 1.270 123.977 122.820 -0.187 0.000 1.873 275 A HA 0.075 4.396 4.320 0.002 0.000 0.218 275 A C 2.396 179.925 177.584 -0.092 0.000 1.193 275 A CA 2.126 54.100 52.037 -0.105 0.000 0.629 275 A CB -1.367 17.585 19.000 -0.079 0.000 0.826 275 A HN 0.837 nan 8.150 nan 0.000 0.447 276 A N -1.867 120.887 122.820 -0.111 0.000 2.169 276 A HA 0.408 4.729 4.320 0.002 0.000 0.212 276 A C 1.780 179.331 177.584 -0.055 0.000 1.153 276 A CA 1.213 53.209 52.037 -0.068 0.000 0.756 276 A CB -1.054 17.913 19.000 -0.056 0.000 0.813 276 A HN 2.052 nan 8.150 nan 0.000 0.471 277 G N -0.380 108.349 108.800 -0.118 0.000 2.323 277 G HA2 -0.278 3.683 3.960 0.002 0.000 0.292 277 G HA3 -0.278 3.683 3.960 0.002 0.000 0.292 277 G C -0.005 174.959 174.900 0.105 0.000 1.040 277 G CA 0.892 46.001 45.100 0.014 0.000 0.942 277 G HN 0.695 nan 8.290 nan 0.000 0.506 278 K N -0.573 119.837 120.400 0.015 0.000 2.371 278 K HA 0.690 5.011 4.320 0.002 0.000 0.251 278 K C 0.020 176.713 176.600 0.154 0.000 0.934 278 K CA -1.018 55.319 56.287 0.084 0.000 0.798 278 K CB 1.201 33.717 32.500 0.027 0.000 1.204 278 K HN 0.129 nan 8.250 nan 0.000 0.427 279 L N 2.096 123.417 121.223 0.163 0.000 2.307 279 L HA 0.395 4.735 4.340 0.002 0.000 0.282 279 L C -0.562 176.399 176.870 0.152 0.000 1.051 279 L CA -0.288 54.653 54.840 0.167 0.000 0.804 279 L CB 1.881 43.972 42.059 0.053 0.000 1.197 279 L HN 0.629 nan 8.230 nan 0.000 0.431 280 S N 2.454 118.271 115.700 0.196 0.000 2.547 280 S HA 0.403 4.874 4.470 0.002 0.000 0.281 280 S C -0.870 173.901 174.600 0.285 0.000 1.118 280 S CA -0.522 57.799 58.200 0.202 0.000 0.947 280 S CB 1.648 64.913 63.200 0.110 0.000 1.053 280 S HN 0.362 nan 8.310 nan 0.000 0.482 281 F N 2.773 122.812 119.950 0.148 0.000 2.472 281 F HA 0.563 5.091 4.527 0.001 0.000 0.364 281 F C 0.925 176.679 175.800 -0.077 0.000 1.090 281 F CA -0.382 57.627 58.000 0.016 0.000 1.188 281 F CB 0.461 39.474 39.000 0.023 0.000 1.105 281 F HN 0.636 nan 8.300 nan 0.000 0.536 282 G N 3.508 111.797 108.800 -0.852 0.000 4.222 282 G HA2 0.493 4.454 3.960 0.002 0.000 0.301 282 G HA3 0.493 4.454 3.960 0.002 0.000 0.301 282 G C 0.044 174.398 174.900 -0.910 0.000 1.171 282 G CA -0.019 44.663 45.100 -0.696 0.000 0.937 282 G HN 1.348 nan 8.290 nan 0.000 0.557 283 G N -0.192 107.614 108.800 -1.657 0.000 2.640 283 G HA2 -0.027 3.934 3.960 0.002 0.000 0.686 283 G HA3 -0.027 3.934 3.960 0.002 0.000 0.686 283 G C -0.679 173.976 174.900 -0.409 0.000 1.229 283 G CA -1.089 43.532 45.100 -0.797 0.000 0.796 283 G HN 0.420 nan 8.290 nan 0.000 0.654 284 R N 0.642 121.071 120.500 -0.118 0.000 2.390 284 R HA 0.483 4.824 4.340 0.002 0.000 0.291 284 R C 0.855 177.087 176.300 -0.112 0.000 1.070 284 R CA -0.512 55.541 56.100 -0.079 0.000 1.014 284 R CB 0.525 30.699 30.300 -0.210 0.000 1.007 284 R HN 0.494 nan 8.270 nan 0.000 0.466 285 L N 1.661 122.834 121.223 -0.084 0.000 2.693 285 L HA 0.156 4.497 4.340 0.002 0.000 0.235 285 L C 0.341 177.223 176.870 0.020 0.000 1.127 285 L CA 0.089 54.899 54.840 -0.050 0.000 0.914 285 L CB 0.282 42.301 42.059 -0.066 0.000 1.193 285 L HN 0.468 nan 8.230 nan 0.000 0.502 286 D N 1.788 122.185 120.400 -0.004 0.000 2.540 286 D HA 0.210 4.851 4.640 0.002 0.000 0.251 286 D C -0.440 175.876 176.300 0.025 0.000 1.159 286 D CA -0.145 53.949 54.000 0.157 0.000 0.974 286 D CB 0.737 41.684 40.800 0.246 0.000 0.996 286 D HN -0.071 nan 8.370 nan 0.000 0.512 287 V N 2.243 122.183 119.914 0.043 0.000 2.394 287 V HA 0.665 4.786 4.120 0.002 0.000 0.282 287 V C -1.485 174.618 176.094 0.016 0.000 1.031 287 V CA -1.299 60.995 62.300 -0.008 0.000 0.881 287 V CB 0.683 32.495 31.823 -0.017 0.000 0.982 287 V HN 0.281 nan 8.190 nan 0.000 0.451 320 G N 0.065 108.873 108.800 0.013 0.000 4.849 320 G HA2 0.554 4.515 3.960 0.002 0.000 0.247 320 G HA3 0.554 4.515 3.960 0.002 0.000 0.247 320 G C -1.234 173.680 174.900 0.024 0.000 1.128 320 G CA -0.025 45.083 45.100 0.013 0.000 0.864 320 G HN 0.474 nan 8.290 nan 0.000 0.567 321 L N 0.970 122.209 121.223 0.026 0.000 2.346 321 L HA 0.459 4.800 4.340 0.002 0.000 0.274 321 L C 0.425 177.318 176.870 0.038 0.000 1.007 321 L CA -1.011 53.858 54.840 0.048 0.000 0.818 321 L CB 2.088 44.189 42.059 0.071 0.000 1.284 321 L HN 0.295 nan 8.230 nan 0.000 0.424 322 D N -1.495 118.937 120.400 0.052 0.000 2.319 322 D HA 0.047 4.688 4.640 0.002 0.000 0.230 322 D C 0.229 176.559 176.300 0.050 0.000 1.094 322 D CA -0.065 53.953 54.000 0.031 0.000 0.856 322 D CB 0.018 40.825 40.800 0.012 0.000 0.915 322 D HN 0.353 nan 8.370 nan 0.000 0.517 323 S N -1.038 114.723 115.700 0.102 0.000 2.681 323 S HA 0.380 4.851 4.470 0.002 0.000 0.299 323 S C 0.811 175.466 174.600 0.092 0.000 1.113 323 S CA -0.886 57.417 58.200 0.172 0.000 1.013 323 S CB 1.706 65.113 63.200 0.346 0.000 1.076 323 S HN -0.061 nan 8.310 nan 0.000 0.534 324 L N 1.036 122.337 121.223 0.130 0.000 2.017 324 L HA 0.058 4.398 4.340 0.002 0.000 0.208 324 L C 1.184 177.884 176.870 -0.283 0.000 1.073 324 L CA 1.751 56.524 54.840 -0.111 0.000 0.745 324 L CB -1.042 41.018 42.059 0.002 0.000 0.894 324 L HN 0.710 nan 8.230 nan 0.000 0.432 325 H N 0.477 119.638 119.070 0.151 0.000 2.652 325 H HA 0.135 4.692 4.556 0.001 0.000 0.349 325 H C 0.451 175.837 175.328 0.098 0.000 1.099 325 H CA -0.055 56.119 56.048 0.210 0.000 1.417 325 H CB 1.096 31.041 29.762 0.306 0.000 1.457 325 H HN -0.032 nan 8.280 nan 0.000 0.568 326 K N 2.141 122.659 120.400 0.196 0.000 2.440 326 K HA 0.155 4.476 4.320 0.002 0.000 0.206 326 K C 0.116 176.796 176.600 0.134 0.000 1.025 326 K CA -0.155 56.202 56.287 0.117 0.000 1.135 326 K CB 0.181 32.711 32.500 0.051 0.000 0.856 326 K HN 0.510 nan 8.250 nan 0.000 0.502 327 N N -0.627 118.175 118.700 0.170 0.000 3.185 327 N HA 0.093 4.834 4.740 0.002 0.000 0.238 327 N C -1.290 174.274 175.510 0.090 0.000 1.451 327 N CA -0.301 52.822 53.050 0.122 0.000 0.888 327 N CB 1.371 39.924 38.487 0.111 0.000 1.413 327 N HN -0.218 nan 8.380 nan 0.000 0.511 328 S N 0.104 115.832 115.700 0.046 0.000 2.599 328 S HA 0.024 4.495 4.470 0.002 0.000 0.303 328 S C 0.120 174.645 174.600 -0.125 0.000 1.267 328 S CA -0.179 57.978 58.200 -0.072 0.000 1.055 328 S CB 0.062 63.172 63.200 -0.149 0.000 0.790 328 S HN 0.281 nan 8.310 nan 0.000 0.500 329 V N 3.774 123.570 119.914 -0.197 0.000 2.383 329 V HA 0.221 4.342 4.120 0.002 0.000 0.275 329 V C 1.053 177.042 176.094 -0.174 0.000 1.036 329 V CA -0.056 62.109 62.300 -0.224 0.000 0.889 329 V CB 1.239 32.921 31.823 -0.235 0.000 0.985 329 V HN 1.086 nan 8.190 nan 0.000 0.459 330 S N 2.837 118.473 115.700 -0.107 0.000 2.523 330 S HA 0.246 4.717 4.470 0.002 0.000 0.217 330 S C 0.300 174.893 174.600 -0.011 0.000 0.996 330 S CA -0.223 57.929 58.200 -0.081 0.000 0.921 330 S CB 0.269 63.431 63.200 -0.064 0.000 0.829 330 S HN 0.739 nan 8.310 nan 0.000 0.495 331 Q N -0.024 119.808 119.800 0.054 0.000 2.353 331 Q HA 0.657 4.997 4.340 0.002 0.000 0.275 331 Q C -2.252 173.898 176.000 0.249 0.000 1.029 331 Q CA -0.716 55.158 55.803 0.118 0.000 0.848 331 Q CB 2.139 30.926 28.738 0.081 0.000 1.390 331 Q HN 0.463 nan 8.270 nan 0.000 0.401 332 I N 2.344 123.047 120.570 0.222 0.000 2.619 332 I HA 0.647 4.818 4.170 0.002 0.000 0.292 332 I C -1.523 174.767 176.117 0.289 0.000 1.100 332 I CA -0.345 61.124 61.300 0.281 0.000 1.043 332 I CB 2.056 40.129 38.000 0.122 0.000 1.239 332 I HN 0.800 nan 8.210 nan 0.000 0.420 333 S N 5.672 121.613 115.700 0.401 0.000 2.546 333 S HA 0.610 5.081 4.470 0.002 0.000 0.274 333 S C -1.065 173.720 174.600 0.309 0.000 1.121 333 S CA -0.780 57.634 58.200 0.357 0.000 0.887 333 S CB 1.824 65.328 63.200 0.506 0.000 1.094 333 S HN 0.379 nan 8.310 nan 0.000 0.474 334 V N 3.442 123.495 119.914 0.232 0.000 2.488 334 V HA 0.235 4.355 4.120 0.002 0.000 0.277 334 V C 0.824 176.977 176.094 0.098 0.000 1.046 334 V CA -0.219 62.197 62.300 0.193 0.000 0.986 334 V CB 0.612 32.535 31.823 0.165 0.000 0.989 334 V HN 0.940 nan 8.190 nan 0.000 0.475 335 L N 3.713 124.954 121.223 0.029 0.000 2.253 335 L HA 0.184 4.525 4.340 0.002 0.000 0.205 335 L C 0.820 177.644 176.870 -0.076 0.000 1.078 335 L CA 0.655 55.408 54.840 -0.146 0.000 0.805 335 L CB 0.382 42.264 42.059 -0.294 0.000 0.963 335 L HN 0.811 nan 8.230 nan 0.000 0.459 336 S N -2.239 113.458 115.700 -0.005 0.000 2.537 336 S HA 0.635 5.106 4.470 0.002 0.000 0.270 336 S C 0.198 174.826 174.600 0.046 0.000 1.142 336 S CA -0.107 58.097 58.200 0.008 0.000 0.870 336 S CB 1.991 65.182 63.200 -0.015 0.000 1.112 336 S HN 0.345 nan 8.310 nan 0.000 0.466 337 G N 0.679 109.505 108.800 0.044 0.000 2.213 337 G HA2 0.295 4.256 3.960 0.002 0.000 0.236 337 G HA3 0.295 4.256 3.960 0.002 0.000 0.236 337 G C 1.478 176.417 174.900 0.066 0.000 0.991 337 G CA 0.539 45.672 45.100 0.055 0.000 0.629 337 G HN 2.653 nan 8.290 nan 0.000 0.517 338 G N -0.300 108.544 108.800 0.073 0.000 2.804 338 G HA2 -0.153 3.808 3.960 0.002 0.000 0.230 338 G HA3 -0.153 3.808 3.960 0.002 0.000 0.230 338 G C 0.486 175.447 174.900 0.103 0.000 1.386 338 G CA 0.661 45.811 45.100 0.083 0.000 0.875 338 G HN 0.962 nan 8.290 nan 0.000 0.557 339 K N 0.286 120.750 120.400 0.107 0.000 2.459 339 K HA 0.280 4.601 4.320 0.002 0.000 0.193 339 K C 2.594 179.258 176.600 0.107 0.000 1.030 339 K CA 1.016 57.383 56.287 0.133 0.000 1.026 339 K CB 0.032 32.620 32.500 0.147 0.000 0.809 339 K HN 0.626 nan 8.250 nan 0.000 0.504 340 A N 1.237 124.101 122.820 0.073 0.000 1.911 340 A HA -0.012 4.309 4.320 0.002 0.000 0.212 340 A C 1.259 178.885 177.584 0.070 0.000 1.189 340 A CA 1.056 53.127 52.037 0.056 0.000 0.639 340 A CB 0.237 19.258 19.000 0.034 0.000 0.839 340 A HN 0.048 nan 8.150 nan 0.000 0.449 341 K N -0.427 120.017 120.400 0.074 0.000 3.306 341 K HA 0.208 4.529 4.320 0.002 0.000 0.169 341 K C -0.989 175.662 176.600 0.085 0.000 1.110 341 K CA -0.404 55.927 56.287 0.074 0.000 0.783 341 K CB -0.334 32.199 32.500 0.056 0.000 0.958 341 K HN 0.267 nan 8.250 nan 0.000 0.581 342 C N 1.742 121.108 119.300 0.109 0.000 2.596 342 C HA 0.213 4.674 4.460 0.002 0.000 0.414 342 C C 1.605 176.679 174.990 0.139 0.000 1.396 342 C CA 0.927 60.026 59.018 0.134 0.000 1.698 342 C CB -0.581 27.263 27.740 0.173 0.000 2.572 342 C HN 0.850 nan 8.230 nan 0.000 0.604 343 S N 3.553 119.325 115.700 0.120 0.000 2.539 343 S HA 0.244 4.715 4.470 0.002 0.000 0.226 343 S C 0.130 174.788 174.600 0.098 0.000 1.054 343 S CA -0.065 58.193 58.200 0.097 0.000 0.910 343 S CB 0.070 63.302 63.200 0.054 0.000 0.818 343 S HN 0.902 nan 8.310 nan 0.000 0.490 344 Q N 0.286 120.150 119.800 0.107 0.000 2.309 344 Q HA 0.599 4.940 4.340 0.002 0.000 0.273 344 Q C -1.857 174.241 176.000 0.163 0.000 1.040 344 Q CA -0.736 55.099 55.803 0.054 0.000 0.834 344 Q CB 2.658 31.376 28.738 -0.033 0.000 1.345 344 Q HN 0.523 nan 8.270 nan 0.000 0.414 345 F N -1.214 118.820 119.950 0.140 0.000 2.629 345 F HA 0.835 5.363 4.527 0.001 0.000 0.316 345 F C -0.982 174.981 175.800 0.271 0.000 1.081 345 F CA -1.282 56.813 58.000 0.158 0.000 0.954 345 F CB 1.072 40.165 39.000 0.155 0.000 1.337 345 F HN 0.572 nan 8.300 nan 0.000 0.474 346 C N 1.952 121.563 119.300 0.519 0.000 2.561 346 C HA 0.938 5.399 4.460 0.002 0.000 0.319 346 C C -0.539 174.800 174.990 0.583 0.000 1.198 346 C CA 0.327 59.628 59.018 0.471 0.000 1.665 346 C CB 1.029 28.962 27.740 0.322 0.000 2.258 346 C HN 1.193 nan 8.230 nan 0.000 0.493 347 T N 1.866 116.769 114.554 0.580 0.000 2.886 347 T HA 0.774 5.125 4.350 0.002 0.000 0.292 347 T C -0.534 174.395 174.700 0.382 0.000 1.012 347 T CA -0.303 62.102 62.100 0.508 0.000 0.982 347 T CB 1.424 70.667 68.868 0.624 0.000 1.018 347 T HN 1.033 nan 8.240 nan 0.000 0.451 348 T N -0.130 114.570 114.554 0.244 0.000 2.893 348 T HA 0.891 5.242 4.350 0.002 0.000 0.291 348 T C 0.167 174.900 174.700 0.055 0.000 1.028 348 T CA -0.690 61.528 62.100 0.196 0.000 0.995 348 T CB 1.825 70.821 68.868 0.213 0.000 1.051 348 T HN 1.178 nan 8.240 nan 0.000 0.470 349 G N 0.402 109.240 108.800 0.064 0.000 2.866 349 G HA2 0.517 4.478 3.960 0.002 0.000 0.289 349 G HA3 0.517 4.478 3.960 0.002 0.000 0.289 349 G C 0.333 175.272 174.900 0.066 0.000 1.396 349 G CA -1.146 43.951 45.100 -0.005 0.000 0.848 349 G HN 0.721 nan 8.290 nan 0.000 0.515 350 M N 0.918 120.546 119.600 0.045 0.000 2.686 350 M HA 0.059 4.539 4.480 0.002 0.000 0.246 350 M C 1.385 177.738 176.300 0.088 0.000 1.096 350 M CA 0.782 56.114 55.300 0.054 0.000 1.076 350 M CB -0.035 32.589 32.600 0.041 0.000 1.504 350 M HN 0.628 nan 8.290 nan 0.000 0.524 351 D N -0.667 119.820 120.400 0.146 0.000 2.339 351 D HA 0.066 4.707 4.640 0.002 0.000 0.217 351 D C 1.302 177.693 176.300 0.152 0.000 1.050 351 D CA 0.851 54.952 54.000 0.168 0.000 0.856 351 D CB -0.174 40.778 40.800 0.252 0.000 0.922 351 D HN 0.395 nan 8.370 nan 0.000 0.518 352 G N -0.314 108.561 108.800 0.125 0.000 2.143 352 G HA2 -0.148 3.813 3.960 0.002 0.000 0.249 352 G HA3 -0.148 3.813 3.960 0.002 0.000 0.249 352 G C 0.539 175.471 174.900 0.053 0.000 0.981 352 G CA 0.084 45.231 45.100 0.078 0.000 0.665 352 G HN 0.802 nan 8.290 nan 0.000 0.528 353 G N -1.037 107.817 108.800 0.091 0.000 2.434 353 G HA2 0.709 4.670 3.960 0.002 0.000 0.330 353 G HA3 0.709 4.670 3.960 0.002 0.000 0.330 353 G C -0.364 174.505 174.900 -0.052 0.000 1.155 353 G CA -0.340 44.620 45.100 -0.234 0.000 0.917 353 G HN 0.530 nan 8.290 nan 0.000 0.493 354 M N 1.378 120.795 119.600 -0.306 0.000 2.263 354 M HA 0.508 4.989 4.480 0.002 0.000 0.295 354 M C -1.103 175.119 176.300 -0.130 0.000 1.028 354 M CA -0.504 54.790 55.300 -0.011 0.000 0.921 354 M CB 1.663 34.336 32.600 0.121 0.000 1.601 354 M HN 0.371 nan 8.290 nan 0.000 0.440 355 S N 5.450 121.218 115.700 0.114 0.000 2.532 355 S HA 0.755 5.226 4.470 0.002 0.000 0.301 355 S C -0.482 174.069 174.600 -0.082 0.000 1.083 355 S CA -0.650 57.510 58.200 -0.065 0.000 1.025 355 S CB 1.759 64.962 63.200 0.005 0.000 1.056 355 S HN 0.700 nan 8.310 nan 0.000 0.494 356 I N 2.261 122.620 120.570 -0.352 0.000 2.418 356 I HA 0.398 4.569 4.170 0.002 0.000 0.287 356 I C -1.419 174.371 176.117 -0.545 0.000 1.008 356 I CA -0.498 60.649 61.300 -0.256 0.000 1.104 356 I CB 1.241 39.179 38.000 -0.102 0.000 1.264 356 I HN 0.585 nan 8.210 nan 0.000 0.438 357 W N 4.837 125.888 121.300 -0.415 0.000 2.573 357 W HA 0.393 5.054 4.660 0.002 0.000 0.326 357 W C -0.079 176.146 176.519 -0.490 0.000 1.049 357 W CA -0.544 56.459 57.345 -0.570 0.000 1.220 357 W CB 0.952 29.721 29.460 -1.152 0.000 1.373 357 W HN 0.313 nan 8.180 nan 0.000 0.507 358 D N 2.157 122.518 120.400 -0.066 0.000 2.392 358 D HA 0.154 4.795 4.640 0.002 0.000 0.228 358 D C 0.813 177.138 176.300 0.042 0.000 1.074 358 D CA -0.200 53.784 54.000 -0.026 0.000 0.838 358 D CB 2.198 42.984 40.800 -0.024 0.000 1.067 358 D HN 0.236 nan 8.370 nan 0.000 0.511 359 V N 5.641 125.605 119.914 0.084 0.000 2.392 359 V HA -0.279 3.842 4.120 0.002 0.000 0.249 359 V C 2.621 178.768 176.094 0.088 0.000 1.059 359 V CA 2.142 64.523 62.300 0.135 0.000 1.051 359 V CB -0.667 31.258 31.823 0.170 0.000 0.658 359 V HN 0.642 nan 8.190 nan 0.000 0.455 360 R N 0.326 120.862 120.500 0.060 0.000 2.090 360 R HA -0.099 4.241 4.340 0.002 0.000 0.228 360 R C 2.236 178.557 176.300 0.036 0.000 1.110 360 R CA 1.854 57.979 56.100 0.042 0.000 0.973 360 R CB -0.790 29.527 30.300 0.030 0.000 0.869 360 R HN 0.434 nan 8.270 nan 0.000 0.440 361 S N 1.732 117.453 115.700 0.035 0.000 2.368 361 S HA -0.048 4.423 4.470 0.002 0.000 0.225 361 S C 2.032 176.659 174.600 0.045 0.000 1.030 361 S CA 1.398 59.616 58.200 0.030 0.000 0.999 361 S CB -0.273 62.940 63.200 0.022 0.000 0.844 361 S HN 0.251 nan 8.310 nan 0.000 0.459 362 L N 1.226 122.490 121.223 0.069 0.000 2.046 362 L HA -0.143 4.198 4.340 0.002 0.000 0.208 362 L C 2.532 179.430 176.870 0.047 0.000 1.077 362 L CA 1.324 56.212 54.840 0.079 0.000 0.747 362 L CB -0.614 41.515 42.059 0.117 0.000 0.896 362 L HN 0.346 nan 8.230 nan 0.000 0.432 363 E N -0.410 119.815 120.200 0.042 0.000 2.150 363 E HA -0.150 4.201 4.350 0.002 0.000 0.193 363 E C 2.313 178.922 176.600 0.016 0.000 0.985 363 E CA 1.272 57.686 56.400 0.024 0.000 0.814 363 E CB 0.027 29.742 29.700 0.026 0.000 0.752 363 E HN 0.379 nan 8.360 nan 0.000 0.466 364 S N 0.729 116.440 115.700 0.019 0.000 2.357 364 S HA -0.093 4.378 4.470 0.002 0.000 0.221 364 S C 2.106 176.712 174.600 0.010 0.000 1.031 364 S CA 0.926 59.133 58.200 0.012 0.000 0.982 364 S CB -0.069 63.138 63.200 0.012 0.000 0.853 364 S HN 0.361 nan 8.310 nan 0.000 0.458 365 A N 0.184 123.013 122.820 0.015 0.000 2.119 365 A HA 0.193 4.513 4.320 0.002 0.000 0.217 365 A C 0.353 177.940 177.584 0.005 0.000 1.153 365 A CA 0.815 52.859 52.037 0.012 0.000 0.692 365 A CB -0.141 18.872 19.000 0.022 0.000 0.799 365 A HN 0.351 nan 8.150 nan 0.000 0.458 366 L N 0.736 121.961 121.223 0.003 0.000 2.433 366 L HA 0.267 4.608 4.340 0.002 0.000 0.256 366 L C 1.077 177.940 176.870 -0.012 0.000 1.063 366 L CA -0.478 54.357 54.840 -0.010 0.000 0.922 366 L CB 1.534 43.582 42.059 -0.018 0.000 1.238 366 L HN 0.217 nan 8.230 nan 0.000 0.466 367 K N 0.785 121.179 120.400 -0.011 0.000 2.281 367 K HA -0.195 4.126 4.320 0.002 0.000 0.203 367 K C 0.741 177.331 176.600 -0.016 0.000 1.046 367 K CA 1.956 58.237 56.287 -0.010 0.000 0.938 367 K CB -0.669 31.826 32.500 -0.008 0.000 0.737 367 K HN 0.665 nan 8.250 nan 0.000 0.458 368 D N -0.543 119.843 120.400 -0.024 0.000 2.339 368 D HA 0.024 4.665 4.640 0.002 0.000 0.217 368 D C 0.248 176.520 176.300 -0.046 0.000 1.050 368 D CA -0.519 53.462 54.000 -0.032 0.000 0.856 368 D CB -0.063 40.716 40.800 -0.035 0.000 0.922 368 D HN 0.049 nan 8.370 nan 0.000 0.518 369 L N 0.938 122.135 121.223 -0.044 0.000 2.499 369 L HA 0.152 4.492 4.340 0.002 0.000 0.273 369 L C 0.736 177.579 176.870 -0.045 0.000 1.195 369 L CA 0.287 55.094 54.840 -0.055 0.000 0.882 369 L CB 0.588 42.625 42.059 -0.036 0.000 1.133 369 L HN -0.135 nan 8.230 nan 0.000 0.483 370 K N 4.553 124.916 120.400 -0.062 0.000 2.311 370 K HA 0.471 4.791 4.320 0.002 0.000 0.206 370 K C -0.258 176.329 176.600 -0.021 0.000 1.056 370 K CA 0.201 56.462 56.287 -0.043 0.000 1.051 370 K CB -0.083 32.383 32.500 -0.056 0.000 1.299 370 K HN 0.546 nan 8.250 nan 0.000 0.461 371 I N 0.844 121.402 120.570 -0.020 0.000 6.895 371 I HA -0.271 3.900 4.170 0.002 0.000 0.126 371 I C -1.027 175.105 176.117 0.024 0.000 1.832 371 I CA -0.257 61.048 61.300 0.008 0.000 2.037 371 I CB -1.181 36.832 38.000 0.022 0.000 3.561 371 I HN 0.264 nan 8.210 nan 0.000 0.169 372 V N 0.000 119.937 119.914 0.038 0.000 2.409 372 V HA 0.000 4.121 4.120 0.002 0.000 0.244 372 V CA 0.000 62.329 62.300 0.048 0.000 1.235 372 V CB 0.000 31.851 31.823 0.046 0.000 1.184 372 V HN 0.000 nan 8.190 nan 0.000 0.556