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 3gid_1_A DATA FIRST_RESID 241 DATA SEQUENCE DFTVASPAEF VTRFGGDRVI EKVLIANNGI AAVKCMRSIR RWAYEMFRNE DATA SEQUENCE RAIRFVVMVT PEDLKANAEY IKMADHYVPV PGGPNNNNYA NVELIVDIAK DATA SEQUENCE RIPVQAVWAG WGHASENPKL PELLCKNGVA FLGPPSEAMW ALGDKIASTV DATA SEQUENCE VAQTLQVPTL PWSGSGLTVE XXXXXXXXXX XXXXXXXXXX KGCVKDVDEG DATA SEQUENCE LEAAERIGFP LMIKASEGXX XKGIRKAESA EDFPILFRQV QSEIPGSPIF DATA SEQUENCE LMKLAQHARH LEVQILADQY GNAVSLFGRD CSIQXXHQKI VEEAPATIAP DATA SEQUENCE LAIFEFMEQC AIRLAKTVGY VSAGTVEYLY SQDGSFHFLE LNPRLQVEHP DATA SEQUENCE CTEMIADVNL PAAQLQIAMG VPLHRLKDIR LLYGESPWGV TPISFETPSN DATA SEQUENCE PPLARGHVIA ARITSXXXXX XXXXXXGTVQ ELNFRSSKNV WGYFSVAXXX DATA SEQUENCE XXXXXXXSQF GHCFSWGENR EEAISNMVVA LKELSIXXXX RTTVEYLINL DATA SEQUENCE LETESFQNND 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 241 D HA 0.000 nan 4.640 nan 0.000 0.175 241 D C 0.000 176.263 176.300 -0.061 0.000 2.045 241 D CA 0.000 54.081 54.000 0.135 0.000 0.868 241 D CB 0.000 40.827 40.800 0.044 0.000 0.688 242 F N 3.193 122.845 119.950 -0.497 0.000 2.494 242 F HA 0.244 4.773 4.527 0.004 0.000 0.369 242 F C 0.785 176.220 175.800 -0.608 0.000 1.098 242 F CA 0.411 57.898 58.000 -0.856 0.000 1.154 242 F CB 0.451 38.283 39.000 -1.947 0.000 1.103 242 F HN -0.144 nan 8.300 nan 0.000 0.549 243 T N 3.734 118.240 114.554 -0.080 0.000 2.924 243 T HA 0.767 5.120 4.350 0.005 0.000 0.291 243 T C -0.468 174.274 174.700 0.070 0.000 1.045 243 T CA -0.559 61.515 62.100 -0.043 0.000 1.015 243 T CB 1.736 70.522 68.868 -0.137 0.000 1.103 243 T HN 0.590 nan 8.240 nan 0.000 0.496 244 V N -1.715 118.246 119.914 0.079 0.000 3.160 244 V HA 0.915 5.038 4.120 0.005 0.000 0.310 244 V C 1.067 177.283 176.094 0.204 0.000 1.181 244 V CA -0.574 61.835 62.300 0.182 0.000 1.047 244 V CB 1.054 33.080 31.823 0.338 0.000 1.068 244 V HN 1.174 nan 8.190 nan 0.000 0.441 245 A N 1.075 124.002 122.820 0.179 0.000 2.021 245 A HA 0.524 4.847 4.320 0.005 0.000 0.216 245 A C 1.171 178.822 177.584 0.112 0.000 1.163 245 A CA 1.195 53.307 52.037 0.126 0.000 0.676 245 A CB -0.555 18.482 19.000 0.062 0.000 0.818 245 A HN 2.014 nan 8.150 nan 0.000 0.453 246 S N -3.627 112.162 115.700 0.149 0.000 2.588 246 S HA 0.531 5.004 4.470 0.005 0.000 0.269 246 S C -2.827 171.747 174.600 -0.044 0.000 1.157 246 S CA -0.834 57.312 58.200 -0.090 0.000 0.824 246 S CB 1.205 64.370 63.200 -0.057 0.000 1.126 246 S HN -0.122 nan 8.310 nan 0.000 0.464 247 P HA 0.008 nan 4.420 nan 0.000 0.216 247 P C 1.671 179.092 177.300 0.202 0.000 1.150 247 P CA 2.159 65.239 63.100 -0.034 0.000 0.837 247 P CB -0.237 31.347 31.700 -0.193 0.000 0.786 248 A N 0.222 123.094 122.820 0.086 0.000 1.892 248 A HA -0.285 4.038 4.320 0.005 0.000 0.218 248 A C 2.331 180.008 177.584 0.156 0.000 1.188 248 A CA 2.203 54.303 52.037 0.105 0.000 0.631 248 A CB -1.471 17.560 19.000 0.051 0.000 0.822 248 A HN 0.264 nan 8.150 nan 0.000 0.447 249 E N -1.607 118.701 120.200 0.180 0.000 2.208 249 E HA -0.137 4.216 4.350 0.005 0.000 0.193 249 E C 1.634 178.409 176.600 0.292 0.000 0.988 249 E CA 0.966 57.487 56.400 0.203 0.000 0.828 249 E CB -0.264 29.549 29.700 0.189 0.000 0.763 249 E HN 0.646 nan 8.360 nan 0.000 0.478 250 F N 0.206 120.323 119.950 0.277 0.000 2.113 250 F HA -0.145 4.386 4.527 0.005 0.000 0.297 250 F C 1.844 177.826 175.800 0.303 0.000 1.103 250 F CA 1.186 59.371 58.000 0.308 0.000 1.248 250 F CB -0.279 38.927 39.000 0.343 0.000 0.999 250 F HN -0.110 nan 8.300 nan 0.000 0.475 251 V N 0.445 120.478 119.914 0.199 0.000 2.255 251 V HA -0.360 3.763 4.120 0.005 0.000 0.247 251 V C 2.367 178.469 176.094 0.014 0.000 1.051 251 V CA 2.529 64.877 62.300 0.081 0.000 1.018 251 V CB -1.289 30.641 31.823 0.177 0.000 0.641 251 V HN 0.468 nan 8.190 nan 0.000 0.445 252 T N -0.125 114.463 114.554 0.057 0.000 2.635 252 T HA -0.248 4.105 4.350 0.005 0.000 0.267 252 T C 1.999 176.700 174.700 0.001 0.000 1.040 252 T CA 1.908 64.029 62.100 0.036 0.000 1.156 252 T CB -0.294 68.607 68.868 0.055 0.000 0.863 252 T HN 0.438 nan 8.240 nan 0.000 0.430 253 R N -0.376 120.137 120.500 0.021 0.000 2.193 253 R HA 0.105 4.448 4.340 0.005 0.000 0.213 253 R C 1.148 177.308 176.300 -0.233 0.000 1.055 253 R CA 0.712 56.789 56.100 -0.038 0.000 0.995 253 R CB -0.109 30.235 30.300 0.073 0.000 0.893 253 R HN 0.341 nan 8.270 nan 0.000 0.459 254 F N -0.331 119.401 119.950 -0.364 0.000 2.639 254 F HA 0.295 4.825 4.527 0.004 0.000 0.300 254 F C 1.270 176.911 175.800 -0.264 0.000 1.109 254 F CA 0.137 57.896 58.000 -0.402 0.000 1.335 254 F CB 0.961 39.489 39.000 -0.787 0.000 1.014 254 F HN 0.140 nan 8.300 nan 0.000 0.537 255 G N 0.341 109.095 108.800 -0.077 0.000 2.136 255 G HA2 -0.198 3.765 3.960 0.005 0.000 0.242 255 G HA3 -0.198 3.765 3.960 0.005 0.000 0.242 255 G C 0.731 175.631 174.900 -0.000 0.000 0.989 255 G CA -0.108 44.956 45.100 -0.059 0.000 0.682 255 G HN 0.747 nan 8.290 nan 0.000 0.522 256 G N -0.427 108.388 108.800 0.025 0.000 2.543 256 G HA2 0.577 4.540 3.960 0.005 0.000 0.290 256 G HA3 0.577 4.540 3.960 0.005 0.000 0.290 256 G C 0.528 175.487 174.900 0.099 0.000 1.310 256 G CA 0.634 45.792 45.100 0.096 0.000 1.025 256 G HN 0.688 nan 8.290 nan 0.000 0.502 257 D N -2.848 117.623 120.400 0.117 0.000 2.497 257 D HA 0.070 4.713 4.640 0.005 0.000 0.256 257 D C 0.564 176.914 176.300 0.083 0.000 1.273 257 D CA -0.309 53.749 54.000 0.097 0.000 0.812 257 D CB 0.358 41.226 40.800 0.113 0.000 1.190 257 D HN 0.390 nan 8.370 nan 0.000 0.524 258 R N 0.950 121.505 120.500 0.092 0.000 2.510 258 R HA 0.481 4.824 4.340 0.005 0.000 0.287 258 R C -1.820 174.538 176.300 0.097 0.000 1.084 258 R CA -0.598 55.549 56.100 0.080 0.000 0.934 258 R CB 2.076 32.414 30.300 0.064 0.000 1.201 258 R HN -0.140 nan 8.270 nan 0.000 0.431 259 V N 6.681 126.645 119.914 0.083 0.000 2.455 259 V HA 0.320 4.443 4.120 0.005 0.000 0.273 259 V C 0.321 176.451 176.094 0.060 0.000 1.045 259 V CA -0.058 62.296 62.300 0.090 0.000 0.976 259 V CB 1.060 32.922 31.823 0.065 0.000 0.993 259 V HN 0.607 nan 8.190 nan 0.000 0.475 260 I N 5.520 126.130 120.570 0.067 0.000 2.382 260 I HA 0.392 4.565 4.170 0.005 0.000 0.286 260 I C 0.693 176.800 176.117 -0.016 0.000 1.002 260 I CA -0.138 61.176 61.300 0.023 0.000 1.135 260 I CB 1.584 39.601 38.000 0.027 0.000 1.288 260 I HN 0.821 nan 8.210 nan 0.000 0.448 261 E N 4.847 125.009 120.200 -0.063 0.000 2.676 261 E HA 0.217 4.570 4.350 0.005 0.000 0.225 261 E C -0.035 176.466 176.600 -0.165 0.000 0.944 261 E CA -0.488 55.837 56.400 -0.125 0.000 1.156 261 E CB 0.961 30.581 29.700 -0.133 0.000 1.117 261 E HN 0.435 nan 8.360 nan 0.000 0.523 262 K N 1.322 121.638 120.400 -0.140 0.000 2.482 262 K HA 0.471 4.793 4.320 0.005 0.000 0.251 262 K C -1.734 174.781 176.600 -0.142 0.000 0.936 262 K CA -0.722 55.469 56.287 -0.160 0.000 0.791 262 K CB 2.497 34.951 32.500 -0.076 0.000 1.213 262 K HN -0.023 nan 8.250 nan 0.000 0.428 263 V N 4.544 124.328 119.914 -0.217 0.000 2.656 263 V HA 0.388 4.511 4.120 0.005 0.000 0.307 263 V C -0.875 175.273 176.094 0.090 0.000 1.051 263 V CA -1.050 61.208 62.300 -0.070 0.000 0.893 263 V CB 1.586 33.341 31.823 -0.113 0.000 0.999 263 V HN 0.708 nan 8.190 nan 0.000 0.426 264 L N 5.929 127.242 121.223 0.149 0.000 2.265 264 L HA 0.544 4.887 4.340 0.005 0.000 0.288 264 L C -0.302 176.729 176.870 0.268 0.000 1.058 264 L CA 0.376 55.334 54.840 0.197 0.000 0.809 264 L CB 0.647 42.797 42.059 0.152 0.000 1.179 264 L HN 0.525 nan 8.230 nan 0.000 0.429 265 I N 5.904 126.652 120.570 0.296 0.000 2.301 265 I HA 0.262 4.435 4.170 0.005 0.000 0.292 265 I C 0.611 176.869 176.117 0.235 0.000 1.046 265 I CA -0.250 61.239 61.300 0.316 0.000 1.282 265 I CB 1.250 39.400 38.000 0.250 0.000 1.409 265 I HN 0.807 nan 8.210 nan 0.000 0.484 266 A N 6.613 129.557 122.820 0.206 0.000 3.091 266 A HA 0.367 4.690 4.320 0.005 0.000 0.264 266 A C 0.040 177.659 177.584 0.057 0.000 1.673 266 A CA 0.008 52.150 52.037 0.174 0.000 1.362 266 A CB -0.611 18.476 19.000 0.145 0.000 1.137 266 A HN 0.791 nan 8.150 nan 0.000 0.617 267 N N -0.187 118.453 118.700 -0.100 0.000 3.261 267 N HA 0.214 4.957 4.740 0.005 0.000 0.248 267 N C -1.653 173.391 175.510 -0.777 0.000 1.498 267 N CA -0.277 52.481 53.050 -0.486 0.000 0.884 267 N CB 1.317 39.647 38.487 -0.262 0.000 1.428 267 N HN 0.538 nan 8.380 nan 0.000 0.517 268 N N -0.988 117.183 118.700 -0.882 0.000 3.343 268 N HA 0.633 5.376 4.740 0.005 0.000 0.330 268 N C 0.782 175.856 175.510 -0.726 0.000 1.560 268 N CA 0.435 52.793 53.050 -1.153 0.000 0.752 268 N CB -0.302 37.687 38.487 -0.830 0.000 1.863 268 N HN 0.747 nan 8.380 nan 0.000 0.636 269 G N 0.466 108.904 108.800 -0.603 0.000 2.596 269 G HA2 -0.346 3.617 3.960 0.005 0.000 0.295 269 G HA3 -0.346 3.617 3.960 0.005 0.000 0.295 269 G C 0.692 175.518 174.900 -0.124 0.000 1.240 269 G CA 0.780 45.788 45.100 -0.155 0.000 0.985 269 G HN 0.924 nan 8.290 nan 0.000 0.555 270 I N 1.560 122.127 120.570 -0.006 0.000 2.439 270 I HA 0.235 4.408 4.170 0.005 0.000 0.251 270 I C 3.029 179.159 176.117 0.021 0.000 1.139 270 I CA 2.470 63.751 61.300 -0.030 0.000 1.438 270 I CB -0.786 37.104 38.000 -0.183 0.000 1.085 270 I HN 0.952 nan 8.210 nan 0.000 0.427 271 A N 0.704 123.511 122.820 -0.023 0.000 1.865 271 A HA -0.176 4.147 4.320 0.005 0.000 0.217 271 A C 2.524 179.991 177.584 -0.194 0.000 1.191 271 A CA 2.171 54.025 52.037 -0.304 0.000 0.623 271 A CB -1.448 17.051 19.000 -0.836 0.000 0.826 271 A HN 0.528 nan 8.150 nan 0.000 0.444 272 A N -0.867 121.799 122.820 -0.257 0.000 1.902 272 A HA 0.032 4.355 4.320 0.005 0.000 0.217 272 A C 2.239 179.660 177.584 -0.272 0.000 1.181 272 A CA 1.772 53.640 52.037 -0.283 0.000 0.623 272 A CB -0.881 17.855 19.000 -0.440 0.000 0.818 272 A HN 0.406 nan 8.150 nan 0.000 0.443 273 V N 0.212 120.019 119.914 -0.178 0.000 2.358 273 V HA -0.206 3.917 4.120 0.005 0.000 0.246 273 V C 2.580 178.559 176.094 -0.193 0.000 1.047 273 V CA 2.368 64.586 62.300 -0.135 0.000 1.035 273 V CB -0.548 31.247 31.823 -0.047 0.000 0.658 273 V HN 0.613 nan 8.190 nan 0.000 0.452 274 K N 0.253 120.558 120.400 -0.159 0.000 2.057 274 K HA -0.157 4.165 4.320 0.005 0.000 0.206 274 K C 2.200 178.626 176.600 -0.290 0.000 1.050 274 K CA 2.043 58.248 56.287 -0.136 0.000 0.935 274 K CB -1.351 31.196 32.500 0.077 0.000 0.715 274 K HN 0.481 nan 8.250 nan 0.000 0.439 275 C N 0.530 119.501 119.300 -0.548 0.000 2.413 275 C HA -0.093 4.370 4.460 0.005 0.000 0.276 275 C C 2.491 177.033 174.990 -0.747 0.000 1.236 275 C CA 1.381 59.838 59.018 -0.935 0.000 1.735 275 C CB -0.879 25.799 27.740 -1.771 0.000 2.031 275 C HN 0.621 nan 8.230 nan 0.000 0.474 276 M N -0.175 118.948 119.600 -0.795 0.000 2.132 276 M HA -0.099 4.384 4.480 0.005 0.000 0.263 276 M C 2.575 178.632 176.300 -0.405 0.000 1.065 276 M CA 1.621 56.378 55.300 -0.905 0.000 1.122 276 M CB -0.620 31.505 32.600 -0.792 0.000 1.365 276 M HN 0.388 nan 8.290 nan 0.000 0.411 277 R N -0.338 119.990 120.500 -0.287 0.000 2.075 277 R HA -0.047 4.296 4.340 0.005 0.000 0.232 277 R C 2.362 178.589 176.300 -0.121 0.000 1.126 277 R CA 1.466 57.465 56.100 -0.168 0.000 0.963 277 R CB -0.431 29.776 30.300 -0.156 0.000 0.858 277 R HN 0.313 nan 8.270 nan 0.000 0.435 278 S N 0.978 116.590 115.700 -0.147 0.000 2.368 278 S HA -0.033 4.440 4.470 0.005 0.000 0.224 278 S C 1.991 176.595 174.600 0.007 0.000 1.029 278 S CA 0.910 59.061 58.200 -0.081 0.000 0.988 278 S CB -0.052 63.087 63.200 -0.101 0.000 0.838 278 S HN 0.220 nan 8.310 nan 0.000 0.462 279 I N 0.918 121.490 120.570 0.003 0.000 2.406 279 I HA -0.090 4.083 4.170 0.005 0.000 0.249 279 I C 2.538 178.843 176.117 0.313 0.000 1.122 279 I CA 0.876 62.295 61.300 0.198 0.000 1.431 279 I CB -0.206 37.975 38.000 0.302 0.000 1.087 279 I HN 0.160 nan 8.210 nan 0.000 0.424 280 R N 0.386 121.010 120.500 0.208 0.000 2.115 280 R HA -0.178 4.165 4.340 0.005 0.000 0.230 280 R C 2.365 178.760 176.300 0.159 0.000 1.111 280 R CA 1.066 57.282 56.100 0.193 0.000 0.976 280 R CB -0.308 30.061 30.300 0.115 0.000 0.870 280 R HN 0.162 nan 8.270 nan 0.000 0.445 281 R N 0.419 120.990 120.500 0.119 0.000 2.081 281 R HA -0.191 4.152 4.340 0.005 0.000 0.235 281 R C 1.773 178.182 176.300 0.182 0.000 1.131 281 R CA 1.625 57.797 56.100 0.120 0.000 0.960 281 R CB -0.727 29.610 30.300 0.062 0.000 0.856 281 R HN 0.360 nan 8.270 nan 0.000 0.436 282 W N 0.641 121.951 121.300 0.016 0.000 2.358 282 W HA -0.043 4.620 4.660 0.004 0.000 0.303 282 W C 1.954 178.444 176.519 -0.048 0.000 1.208 282 W CA 2.185 59.508 57.345 -0.037 0.000 1.274 282 W CB -0.669 28.741 29.460 -0.082 0.000 1.138 282 W HN 0.201 nan 8.180 nan 0.000 0.515 283 A N -0.623 122.151 122.820 -0.076 0.000 1.933 283 A HA -0.261 4.062 4.320 0.005 0.000 0.218 283 A C 1.917 179.434 177.584 -0.113 0.000 1.175 283 A CA 1.727 53.679 52.037 -0.143 0.000 0.628 283 A CB -1.593 17.529 19.000 0.203 0.000 0.814 283 A HN 0.625 nan 8.150 nan 0.000 0.444 284 Y N 0.501 120.733 120.300 -0.114 0.000 2.145 284 Y HA -0.224 4.329 4.550 0.005 0.000 0.286 284 Y C 2.316 178.121 175.900 -0.158 0.000 1.145 284 Y CA 2.278 60.325 58.100 -0.088 0.000 1.148 284 Y CB -0.108 38.328 38.460 -0.041 0.000 0.981 284 Y HN 0.447 nan 8.280 nan 0.000 0.507 285 E N -0.808 119.239 120.200 -0.255 0.000 2.106 285 E HA -0.191 4.162 4.350 0.005 0.000 0.192 285 E C 2.051 178.384 176.600 -0.446 0.000 0.984 285 E CA 1.130 57.348 56.400 -0.303 0.000 0.806 285 E CB -0.035 29.608 29.700 -0.096 0.000 0.750 285 E HN 0.429 nan 8.360 nan 0.000 0.458 286 M N -0.920 118.206 119.600 -0.790 0.000 2.325 286 M HA 0.050 4.533 4.480 0.005 0.000 0.265 286 M C 1.022 176.745 176.300 -0.963 0.000 1.094 286 M CA 1.319 55.968 55.300 -1.085 0.000 1.161 286 M CB 0.046 31.377 32.600 -2.115 0.000 1.358 286 M HN 0.102 nan 8.290 nan 0.000 0.446 287 F N -0.703 118.994 119.950 -0.421 0.000 2.682 287 F HA 0.255 4.785 4.527 0.004 0.000 0.308 287 F C 0.441 176.099 175.800 -0.236 0.000 1.093 287 F CA -0.532 57.300 58.000 -0.279 0.000 1.244 287 F CB 0.278 39.117 39.000 -0.268 0.000 1.052 287 F HN -0.012 nan 8.300 nan 0.000 0.573 288 R N 1.329 121.691 120.500 -0.229 0.000 3.610 288 R HA -0.264 4.078 4.340 0.005 0.000 0.274 288 R C -0.976 175.288 176.300 -0.061 0.000 1.123 288 R CA 0.417 56.335 56.100 -0.303 0.000 0.747 288 R CB -2.838 27.335 30.300 -0.211 0.000 1.149 288 R HN 0.490 nan 8.270 nan 0.000 0.471 289 N N -0.236 118.496 118.700 0.054 0.000 2.664 289 N HA 0.065 4.807 4.740 0.005 0.000 0.268 289 N C 0.740 176.345 175.510 0.159 0.000 1.222 289 N CA -0.083 53.040 53.050 0.121 0.000 0.805 289 N CB 1.007 39.529 38.487 0.059 0.000 1.399 289 N HN 0.257 nan 8.380 nan 0.000 0.547 290 E N 1.629 121.956 120.200 0.211 0.000 2.409 290 E HA -0.061 4.292 4.350 0.005 0.000 0.198 290 E C 0.241 176.919 176.600 0.131 0.000 1.024 290 E CA 0.743 57.252 56.400 0.181 0.000 0.861 290 E CB 0.203 29.973 29.700 0.116 0.000 0.788 290 E HN 0.245 nan 8.360 nan 0.000 0.521 291 R N 0.058 120.611 120.500 0.088 0.000 2.507 291 R HA 0.321 4.664 4.340 0.005 0.000 0.298 291 R C 1.291 177.585 176.300 -0.010 0.000 0.999 291 R CA 0.572 56.709 56.100 0.061 0.000 1.082 291 R CB 0.537 30.866 30.300 0.047 0.000 1.246 291 R HN 0.270 nan 8.270 nan 0.000 0.553 292 A N 0.893 123.685 122.820 -0.047 0.000 1.972 292 A HA -0.005 4.318 4.320 0.005 0.000 0.219 292 A C 0.965 178.401 177.584 -0.247 0.000 1.169 292 A CA 0.873 52.774 52.037 -0.228 0.000 0.635 292 A CB 0.054 18.756 19.000 -0.496 0.000 0.810 292 A HN 0.049 nan 8.150 nan 0.000 0.446 293 I N 1.100 121.586 120.570 -0.140 0.000 2.330 293 I HA 0.334 4.506 4.170 0.005 0.000 0.289 293 I C -0.227 175.702 176.117 -0.314 0.000 1.001 293 I CA -0.387 60.784 61.300 -0.214 0.000 1.193 293 I CB 0.775 38.694 38.000 -0.135 0.000 1.345 293 I HN 0.163 nan 8.210 nan 0.000 0.461 294 R N 5.300 125.604 120.500 -0.326 0.000 2.500 294 R HA 0.591 4.934 4.340 0.005 0.000 0.277 294 R C -1.108 174.961 176.300 -0.385 0.000 1.026 294 R CA -0.518 55.456 56.100 -0.210 0.000 1.058 294 R CB 1.385 31.629 30.300 -0.093 0.000 1.078 294 R HN 0.289 nan 8.270 nan 0.000 0.509 295 F N 0.249 120.226 119.950 0.044 0.000 2.507 295 F HA 0.372 4.902 4.527 0.006 0.000 0.325 295 F C -0.034 175.823 175.800 0.094 0.000 1.116 295 F CA -0.904 57.129 58.000 0.055 0.000 0.930 295 F CB 2.023 41.042 39.000 0.032 0.000 1.146 295 F HN -0.010 nan 8.300 nan 0.000 0.447 296 V N 4.011 124.097 119.914 0.286 0.000 2.628 296 V HA 0.727 4.850 4.120 0.005 0.000 0.306 296 V C -0.596 175.638 176.094 0.234 0.000 1.045 296 V CA -0.874 61.562 62.300 0.226 0.000 0.905 296 V CB 1.894 33.823 31.823 0.176 0.000 0.997 296 V HN 0.588 nan 8.190 nan 0.000 0.436 297 V N 1.937 121.977 119.914 0.211 0.000 2.914 297 V HA 0.690 4.813 4.120 0.005 0.000 0.314 297 V C -0.426 175.819 176.094 0.252 0.000 1.084 297 V CA -1.005 61.455 62.300 0.267 0.000 0.963 297 V CB 2.049 34.096 31.823 0.372 0.000 1.025 297 V HN 0.788 nan 8.190 nan 0.000 0.432 298 M N 2.914 122.702 119.600 0.312 0.000 2.249 298 M HA 0.682 5.165 4.480 0.005 0.000 0.351 298 M C -0.972 175.578 176.300 0.417 0.000 1.180 298 M CA -0.488 54.982 55.300 0.284 0.000 1.127 298 M CB 1.697 34.444 32.600 0.244 0.000 1.546 298 M HN 0.595 nan 8.290 nan 0.000 0.461 299 V N 1.354 121.408 119.914 0.233 0.000 2.623 299 V HA 0.424 4.547 4.120 0.005 0.000 0.304 299 V C 0.062 176.208 176.094 0.086 0.000 1.054 299 V CA -0.958 61.480 62.300 0.230 0.000 0.882 299 V CB 1.874 33.740 31.823 0.073 0.000 1.002 299 V HN 0.971 nan 8.190 nan 0.000 0.424 300 T N 2.203 116.816 114.554 0.098 0.000 2.899 300 T HA 0.378 4.730 4.350 0.005 0.000 0.284 300 T C -1.850 172.873 174.700 0.039 0.000 1.004 300 T CA -1.809 60.297 62.100 0.009 0.000 1.043 300 T CB 1.645 70.525 68.868 0.020 0.000 1.013 300 T HN 0.404 nan 8.240 nan 0.000 0.518 301 P HA -0.096 nan 4.420 nan 0.000 0.216 301 P C 1.193 178.512 177.300 0.031 0.000 1.150 301 P CA 1.090 64.203 63.100 0.022 0.000 0.843 301 P CB 0.031 31.740 31.700 0.016 0.000 0.787 302 E N -0.700 119.530 120.200 0.049 0.000 2.110 302 E HA -0.168 4.185 4.350 0.005 0.000 0.193 302 E C 1.722 178.365 176.600 0.071 0.000 0.988 302 E CA 1.189 57.627 56.400 0.062 0.000 0.804 302 E CB -0.790 28.960 29.700 0.083 0.000 0.745 302 E HN 0.278 nan 8.360 nan 0.000 0.458 303 D N -0.149 120.310 120.400 0.098 0.000 2.162 303 D HA -0.036 4.606 4.640 0.005 0.000 0.203 303 D C 1.947 178.243 176.300 -0.007 0.000 0.967 303 D CA 0.490 54.553 54.000 0.106 0.000 0.840 303 D CB -0.040 40.904 40.800 0.240 0.000 0.972 303 D HN 0.143 nan 8.370 nan 0.000 0.482 304 L N 0.818 122.020 121.223 -0.034 0.000 1.989 304 L HA -0.190 4.152 4.340 0.005 0.000 0.211 304 L C 2.523 179.357 176.870 -0.059 0.000 1.071 304 L CA 1.284 56.069 54.840 -0.091 0.000 0.749 304 L CB -0.338 41.691 42.059 -0.049 0.000 0.890 304 L HN 0.007 nan 8.230 nan 0.000 0.431 305 K N 0.362 120.751 120.400 -0.018 0.000 2.057 305 K HA -0.183 4.140 4.320 0.005 0.000 0.207 305 K C 1.938 178.531 176.600 -0.011 0.000 1.049 305 K CA 1.420 57.702 56.287 -0.008 0.000 0.931 305 K CB -0.077 32.428 32.500 0.009 0.000 0.714 305 K HN 0.280 nan 8.250 nan 0.000 0.440 306 A N 1.143 123.962 122.820 -0.003 0.000 2.168 306 A HA -0.097 4.226 4.320 0.005 0.000 0.215 306 A C 0.654 178.221 177.584 -0.028 0.000 1.152 306 A CA 0.999 53.035 52.037 -0.000 0.000 0.716 306 A CB -0.482 18.533 19.000 0.025 0.000 0.794 306 A HN 0.702 nan 8.150 nan 0.000 0.465 307 N N -2.167 116.496 118.700 -0.062 0.000 2.758 307 N HA -0.164 4.579 4.740 0.005 0.000 0.248 307 N C 0.021 175.464 175.510 -0.112 0.000 1.076 307 N CA 0.797 53.785 53.050 -0.103 0.000 0.696 307 N CB -1.877 36.566 38.487 -0.073 0.000 0.979 307 N HN 0.826 nan 8.380 nan 0.000 0.550 308 A N 0.327 123.082 122.820 -0.109 0.000 2.565 308 A HA 0.082 4.405 4.320 0.005 0.000 0.237 308 A C 1.412 178.914 177.584 -0.137 0.000 1.053 308 A CA 0.705 52.712 52.037 -0.049 0.000 0.755 308 A CB 0.221 19.283 19.000 0.103 0.000 0.980 308 A HN 0.498 nan 8.150 nan 0.000 0.506 309 E N 0.957 121.141 120.200 -0.027 0.000 2.130 309 E HA -0.251 4.102 4.350 0.005 0.000 0.196 309 E C 1.415 177.980 176.600 -0.059 0.000 0.998 309 E CA 2.387 58.761 56.400 -0.042 0.000 0.806 309 E CB -0.491 29.209 29.700 0.000 0.000 0.738 309 E HN 0.985 nan 8.360 nan 0.000 0.459 310 Y N -0.691 119.566 120.300 -0.071 0.000 2.574 310 Y HA 0.017 4.570 4.550 0.005 0.000 0.294 310 Y C 1.623 177.482 175.900 -0.070 0.000 1.142 310 Y CA 0.385 58.440 58.100 -0.075 0.000 1.314 310 Y CB -0.533 37.881 38.460 -0.077 0.000 0.991 310 Y HN -0.027 nan 8.280 nan 0.000 0.555 311 I N 0.475 120.585 120.570 -0.767 0.000 2.163 311 I HA -0.226 3.947 4.170 0.005 0.000 0.240 311 I C 2.207 178.146 176.117 -0.296 0.000 1.081 311 I CA 1.410 62.311 61.300 -0.665 0.000 1.353 311 I CB -0.333 37.196 38.000 -0.784 0.000 1.054 311 I HN 0.034 nan 8.210 nan 0.000 0.407 312 K N 0.261 120.532 120.400 -0.216 0.000 2.217 312 K HA -0.030 4.293 4.320 0.005 0.000 0.202 312 K C 1.977 178.562 176.600 -0.025 0.000 1.051 312 K CA 1.135 57.373 56.287 -0.082 0.000 0.952 312 K CB -0.386 32.070 32.500 -0.074 0.000 0.736 312 K HN 0.308 nan 8.250 nan 0.000 0.453 313 M N 0.506 120.083 119.600 -0.038 0.000 2.213 313 M HA -0.063 4.420 4.480 0.005 0.000 0.263 313 M C 0.563 176.880 176.300 0.029 0.000 1.062 313 M CA 0.776 56.071 55.300 -0.008 0.000 1.105 313 M CB -0.011 32.580 32.600 -0.016 0.000 1.385 313 M HN -0.020 nan 8.290 nan 0.000 0.417 314 A N 0.682 123.534 122.820 0.054 0.000 2.406 314 A HA 0.018 4.341 4.320 0.005 0.000 0.243 314 A C 0.567 178.250 177.584 0.164 0.000 1.082 314 A CA -0.102 52.014 52.037 0.132 0.000 0.786 314 A CB 0.051 19.153 19.000 0.169 0.000 1.029 314 A HN 0.541 nan 8.150 nan 0.000 0.495 315 D N -0.793 119.731 120.400 0.207 0.000 2.183 315 D HA -0.025 4.617 4.640 0.005 0.000 0.203 315 D C 0.449 176.889 176.300 0.233 0.000 0.969 315 D CA 1.490 55.599 54.000 0.180 0.000 0.842 315 D CB 0.103 40.995 40.800 0.153 0.000 0.957 315 D HN 0.717 nan 8.370 nan 0.000 0.484 316 H N -1.260 117.885 119.070 0.125 0.000 2.961 316 H HA 0.285 4.844 4.556 0.005 0.000 0.371 316 H C -1.524 173.908 175.328 0.174 0.000 1.190 316 H CA -0.838 55.265 56.048 0.092 0.000 1.138 316 H CB 2.075 31.854 29.762 0.028 0.000 1.816 316 H HN -0.120 nan 8.280 nan 0.000 0.551 317 Y N 1.153 121.224 120.300 -0.380 0.000 2.499 317 Y HA 0.618 5.171 4.550 0.005 0.000 0.347 317 Y C -1.955 173.652 175.900 -0.488 0.000 0.987 317 Y CA -0.974 56.925 58.100 -0.335 0.000 1.044 317 Y CB 1.321 39.690 38.460 -0.151 0.000 1.245 317 Y HN 0.216 nan 8.280 nan 0.000 0.461 318 V N 4.213 124.055 119.914 -0.120 0.000 2.407 318 V HA 0.449 4.571 4.120 0.005 0.000 0.291 318 V C -2.451 173.675 176.094 0.053 0.000 1.018 318 V CA -2.223 60.003 62.300 -0.124 0.000 0.842 318 V CB 1.578 33.346 31.823 -0.092 0.000 0.996 318 V HN 0.677 nan 8.190 nan 0.000 0.426 319 P HA 0.276 nan 4.420 nan 0.000 0.271 319 P C -0.640 176.664 177.300 0.006 0.000 1.216 319 P CA 0.181 63.325 63.100 0.073 0.000 0.771 319 P CB 0.915 32.659 31.700 0.074 0.000 0.864 320 V N 0.619 120.517 119.914 -0.027 0.000 3.160 320 V HA 0.740 4.863 4.120 0.005 0.000 0.310 320 V C -2.807 173.237 176.094 -0.084 0.000 1.181 320 V CA -3.202 59.052 62.300 -0.076 0.000 1.047 320 V CB 1.300 33.030 31.823 -0.155 0.000 1.068 320 V HN 0.208 nan 8.190 nan 0.000 0.441 321 P HA 0.347 nan 4.420 nan 0.000 0.269 321 P C 0.269 177.520 177.300 -0.082 0.000 1.217 321 P CA 0.750 63.809 63.100 -0.067 0.000 0.783 321 P CB 0.395 32.061 31.700 -0.058 0.000 0.898 322 G N -0.129 108.645 108.800 -0.044 0.000 2.543 322 G HA2 0.580 4.543 3.960 0.005 0.000 0.267 322 G HA3 0.580 4.543 3.960 0.005 0.000 0.267 322 G C 0.134 175.022 174.900 -0.019 0.000 1.406 322 G CA -0.237 44.846 45.100 -0.029 0.000 1.048 322 G HN 0.828 nan 8.290 nan 0.000 0.548 323 G N -1.036 107.768 108.800 0.007 0.000 2.681 323 G HA2 -0.038 3.924 3.960 0.005 0.000 0.220 323 G HA3 -0.038 3.924 3.960 0.005 0.000 0.220 323 G C -2.632 172.285 174.900 0.027 0.000 1.353 323 G CA -0.267 44.843 45.100 0.017 0.000 0.872 323 G HN 0.764 nan 8.290 nan 0.000 0.557 324 P HA 0.115 nan 4.420 nan 0.000 0.266 324 P C 0.990 178.318 177.300 0.047 0.000 1.193 324 P CA 0.445 63.576 63.100 0.051 0.000 0.770 324 P CB 0.275 31.999 31.700 0.041 0.000 0.836 325 N N 2.489 121.244 118.700 0.091 0.000 2.443 325 N HA -0.183 4.560 4.740 0.005 0.000 0.184 325 N C 0.906 176.445 175.510 0.049 0.000 1.037 325 N CA 1.085 54.193 53.050 0.096 0.000 0.896 325 N CB -1.188 37.461 38.487 0.269 0.000 0.959 325 N HN 0.446 nan 8.380 nan 0.000 0.442 326 N N 0.167 118.893 118.700 0.044 0.000 2.520 326 N HA -0.123 4.620 4.740 0.005 0.000 0.185 326 N C 0.228 175.734 175.510 -0.007 0.000 1.068 326 N CA 0.625 53.688 53.050 0.022 0.000 0.911 326 N CB -0.285 38.216 38.487 0.024 0.000 0.961 326 N HN 0.244 nan 8.380 nan 0.000 0.446 327 N N 0.206 118.891 118.700 -0.025 0.000 2.299 327 N HA -0.001 4.742 4.740 0.005 0.000 0.187 327 N C 0.173 175.621 175.510 -0.104 0.000 1.099 327 N CA 0.352 53.372 53.050 -0.049 0.000 0.867 327 N CB 0.344 38.807 38.487 -0.040 0.000 0.974 327 N HN 0.619 nan 8.380 nan 0.000 0.477 328 N N -0.935 117.674 118.700 -0.152 0.000 2.868 328 N HA 0.013 4.755 4.740 0.005 0.000 0.185 328 N C 0.976 176.307 175.510 -0.298 0.000 1.654 328 N CA -0.278 52.584 53.050 -0.313 0.000 1.278 328 N CB -0.443 37.706 38.487 -0.563 0.000 0.898 328 N HN -0.085 nan 8.380 nan 0.000 0.692 329 Y N 0.314 120.506 120.300 -0.180 0.000 2.403 329 Y HA 0.248 4.801 4.550 0.004 0.000 0.291 329 Y C 1.902 177.744 175.900 -0.096 0.000 1.143 329 Y CA 0.846 58.786 58.100 -0.267 0.000 1.257 329 Y CB -0.037 37.920 38.460 -0.838 0.000 0.984 329 Y HN 0.470 nan 8.280 nan 0.000 0.550 330 A N -0.459 122.420 122.820 0.098 0.000 2.423 330 A HA 0.058 4.380 4.320 0.005 0.000 0.246 330 A C 0.503 178.108 177.584 0.035 0.000 1.278 330 A CA -0.259 51.842 52.037 0.106 0.000 0.903 330 A CB -0.299 18.786 19.000 0.141 0.000 0.997 330 A HN 0.205 nan 8.150 nan 0.000 0.510 331 N N 1.147 119.849 118.700 0.004 0.000 2.521 331 N HA 0.179 4.922 4.740 0.005 0.000 0.236 331 N C 0.979 176.480 175.510 -0.014 0.000 1.067 331 N CA 0.041 53.083 53.050 -0.013 0.000 0.939 331 N CB 1.050 39.516 38.487 -0.034 0.000 1.201 331 N HN -0.006 nan 8.380 nan 0.000 0.511 332 V N 3.825 123.728 119.914 -0.018 0.000 2.287 332 V HA -0.255 3.868 4.120 0.005 0.000 0.248 332 V C 1.791 177.870 176.094 -0.025 0.000 1.053 332 V CA 1.772 64.052 62.300 -0.032 0.000 1.027 332 V CB -0.354 31.441 31.823 -0.048 0.000 0.646 332 V HN 0.574 nan 8.190 nan 0.000 0.447 333 E N -0.034 120.155 120.200 -0.018 0.000 2.051 333 E HA -0.222 4.131 4.350 0.005 0.000 0.192 333 E C 1.957 178.550 176.600 -0.012 0.000 0.991 333 E CA 1.233 57.625 56.400 -0.013 0.000 0.799 333 E CB -0.533 29.162 29.700 -0.009 0.000 0.748 333 E HN 0.445 nan 8.360 nan 0.000 0.449 334 L N 0.695 121.908 121.223 -0.016 0.000 2.013 334 L HA -0.177 4.166 4.340 0.005 0.000 0.212 334 L C 1.941 178.806 176.870 -0.008 0.000 1.073 334 L CA 1.679 56.508 54.840 -0.018 0.000 0.753 334 L CB -0.388 41.650 42.059 -0.036 0.000 0.890 334 L HN 0.171 nan 8.230 nan 0.000 0.432 335 I N -1.723 118.845 120.570 -0.003 0.000 2.179 335 I HA -0.275 3.898 4.170 0.005 0.000 0.242 335 I C 2.310 178.438 176.117 0.018 0.000 1.088 335 I CA 1.240 62.550 61.300 0.017 0.000 1.357 335 I CB -0.399 37.614 38.000 0.023 0.000 1.051 335 I HN 0.089 nan 8.210 nan 0.000 0.409 336 V N 0.628 120.544 119.914 0.002 0.000 2.343 336 V HA -0.283 3.840 4.120 0.005 0.000 0.247 336 V C 2.112 178.212 176.094 0.009 0.000 1.051 336 V CA 1.910 64.211 62.300 0.003 0.000 1.036 336 V CB -0.700 31.116 31.823 -0.011 0.000 0.654 336 V HN 0.386 nan 8.190 nan 0.000 0.451 337 D N 0.326 120.729 120.400 0.005 0.000 2.103 337 D HA -0.188 4.455 4.640 0.005 0.000 0.190 337 D C 2.078 178.387 176.300 0.015 0.000 0.997 337 D CA 1.745 55.750 54.000 0.007 0.000 0.833 337 D CB -0.329 40.472 40.800 0.002 0.000 0.961 337 D HN 0.390 nan 8.370 nan 0.000 0.447 338 I N 1.218 121.799 120.570 0.018 0.000 2.118 338 I HA -0.316 3.857 4.170 0.005 0.000 0.241 338 I C 2.554 178.695 176.117 0.041 0.000 1.070 338 I CA 1.287 62.604 61.300 0.029 0.000 1.327 338 I CB -0.359 37.660 38.000 0.032 0.000 1.034 338 I HN -0.060 nan 8.210 nan 0.000 0.405 339 A N 0.441 123.287 122.820 0.044 0.000 1.917 339 A HA -0.294 4.028 4.320 0.005 0.000 0.219 339 A C 2.392 179.999 177.584 0.038 0.000 1.182 339 A CA 2.096 54.163 52.037 0.050 0.000 0.633 339 A CB -0.581 18.451 19.000 0.053 0.000 0.819 339 A HN 0.365 nan 8.150 nan 0.000 0.448 340 K N -0.699 119.718 120.400 0.028 0.000 2.155 340 K HA -0.123 4.200 4.320 0.005 0.000 0.203 340 K C 2.353 178.965 176.600 0.020 0.000 1.052 340 K CA 1.282 57.581 56.287 0.021 0.000 0.948 340 K CB -0.105 32.404 32.500 0.015 0.000 0.728 340 K HN 0.616 nan 8.250 nan 0.000 0.448 341 R N 0.502 121.016 120.500 0.023 0.000 2.119 341 R HA -0.039 4.304 4.340 0.005 0.000 0.222 341 R C 1.834 178.148 176.300 0.025 0.000 1.088 341 R CA 0.739 56.852 56.100 0.021 0.000 0.984 341 R CB -0.156 30.157 30.300 0.021 0.000 0.884 341 R HN 0.015 nan 8.270 nan 0.000 0.447 342 I N 2.233 122.826 120.570 0.037 0.000 2.099 342 I HA -0.051 4.122 4.170 0.005 0.000 0.239 342 I C -0.825 175.303 176.117 0.018 0.000 1.066 342 I CA 0.715 62.041 61.300 0.043 0.000 1.324 342 I CB -2.354 35.688 38.000 0.070 0.000 1.037 342 I HN 0.301 nan 8.210 nan 0.000 0.401 343 P HA 0.334 nan 4.420 nan 0.000 0.285 343 P C -0.575 176.739 177.300 0.023 0.000 1.269 343 P CA -0.153 62.960 63.100 0.022 0.000 0.844 343 P CB 2.188 33.897 31.700 0.014 0.000 1.094 344 V N -0.472 119.461 119.914 0.032 0.000 2.850 344 V HA 0.354 4.477 4.120 0.005 0.000 0.315 344 V C 1.147 177.255 176.094 0.024 0.000 1.064 344 V CA -0.523 61.792 62.300 0.025 0.000 0.979 344 V CB 1.535 33.384 31.823 0.043 0.000 1.039 344 V HN 0.602 nan 8.190 nan 0.000 0.452 345 Q N 1.544 121.353 119.800 0.014 0.000 2.392 345 Q HA 0.505 4.848 4.340 0.005 0.000 0.203 345 Q C 0.503 176.527 176.000 0.040 0.000 0.917 345 Q CA 0.789 56.606 55.803 0.023 0.000 0.939 345 Q CB 0.802 29.548 28.738 0.014 0.000 1.063 345 Q HN 1.171 nan 8.270 nan 0.000 0.516 346 A N 0.346 123.196 122.820 0.050 0.000 2.594 346 A HA 0.636 4.958 4.320 0.005 0.000 0.295 346 A C -1.339 176.323 177.584 0.129 0.000 1.071 346 A CA -0.591 51.498 52.037 0.085 0.000 0.685 346 A CB 2.033 21.070 19.000 0.062 0.000 1.285 346 A HN 0.009 nan 8.150 nan 0.000 0.405 347 V N 0.427 120.459 119.914 0.197 0.000 2.628 347 V HA 0.594 4.717 4.120 0.005 0.000 0.306 347 V C -1.092 175.166 176.094 0.274 0.000 1.045 347 V CA -0.274 62.178 62.300 0.253 0.000 0.905 347 V CB 1.802 33.786 31.823 0.269 0.000 0.997 347 V HN 0.925 nan 8.190 nan 0.000 0.436 348 W N 3.939 125.276 121.300 0.063 0.000 2.471 348 W HA 0.665 5.327 4.660 0.004 0.000 0.318 348 W C 0.330 176.847 176.519 -0.002 0.000 1.034 348 W CA -0.248 57.072 57.345 -0.041 0.000 1.224 348 W CB 1.984 31.426 29.460 -0.031 0.000 1.335 348 W HN 0.641 nan 8.180 nan 0.000 0.452 349 A N 4.633 127.133 122.820 -0.533 0.000 2.229 349 A HA 0.509 4.832 4.320 0.005 0.000 0.211 349 A C 1.489 178.476 177.584 -0.995 0.000 1.193 349 A CA 1.014 52.786 52.037 -0.441 0.000 0.879 349 A CB -0.739 18.219 19.000 -0.070 0.000 0.911 349 A HN 1.490 nan 8.150 nan 0.000 0.492 350 G N -0.398 107.227 108.800 -1.958 0.000 2.565 350 G HA2 -0.288 3.675 3.960 0.005 0.000 0.295 350 G HA3 -0.288 3.675 3.960 0.005 0.000 0.295 350 G C 0.032 174.569 174.900 -0.605 0.000 1.165 350 G CA 0.878 44.880 45.100 -1.830 0.000 0.977 350 G HN 1.648 nan 8.290 nan 0.000 0.546 351 W N -0.670 120.424 121.300 -0.343 0.000 2.882 351 W HA 0.737 5.400 4.660 0.005 0.000 0.345 351 W C 0.610 177.002 176.519 -0.212 0.000 1.125 351 W CA -0.514 56.711 57.345 -0.199 0.000 1.167 351 W CB 0.866 30.268 29.460 -0.098 0.000 1.431 351 W HN 2.468 nan 8.180 nan 0.000 0.543 352 G N 0.815 109.628 108.800 0.021 0.000 2.741 352 G HA2 -0.025 3.938 3.960 0.005 0.000 0.222 352 G HA3 -0.025 3.938 3.960 0.005 0.000 0.222 352 G C 0.201 174.953 174.900 -0.246 0.000 1.364 352 G CA 0.292 45.272 45.100 -0.201 0.000 0.866 352 G HN 1.598 nan 8.290 nan 0.000 0.555 353 H N -2.130 116.934 119.070 -0.010 0.000 1.452 353 H HA -0.228 4.331 4.556 0.005 0.000 0.090 353 H C 2.053 177.377 175.328 -0.006 0.000 0.964 353 H CA 2.417 58.471 56.048 0.010 0.000 1.901 353 H CB -1.627 28.148 29.762 0.021 0.000 2.257 353 H HN 2.063 nan 8.280 nan 0.000 0.961 354 A N 1.020 123.920 122.820 0.132 0.000 2.411 354 A HA 0.237 4.559 4.320 0.005 0.000 0.251 354 A C 1.873 179.453 177.584 -0.007 0.000 1.317 354 A CA 0.854 52.909 52.037 0.030 0.000 0.904 354 A CB -0.507 18.494 19.000 0.001 0.000 0.993 354 A HN 0.612 nan 8.150 nan 0.000 0.504 355 S N -0.226 115.473 115.700 -0.002 0.000 2.474 355 S HA -0.118 4.355 4.470 0.005 0.000 0.235 355 S C 0.938 175.550 174.600 0.021 0.000 0.997 355 S CA 1.376 59.582 58.200 0.010 0.000 0.949 355 S CB -0.213 62.946 63.200 -0.069 0.000 0.766 355 S HN 0.670 nan 8.310 nan 0.000 0.517 356 E N 0.836 121.022 120.200 -0.023 0.000 2.538 356 E HA 0.225 4.578 4.350 0.005 0.000 0.207 356 E C -0.398 176.125 176.600 -0.128 0.000 1.002 356 E CA -0.349 56.021 56.400 -0.050 0.000 0.952 356 E CB 0.171 29.850 29.700 -0.036 0.000 1.031 356 E HN 0.338 nan 8.360 nan 0.000 0.476 357 N N 1.796 120.405 118.700 -0.152 0.000 2.420 357 N HA 0.086 4.829 4.740 0.005 0.000 0.249 357 N C -2.008 173.286 175.510 -0.359 0.000 1.033 357 N CA -2.266 50.647 53.050 -0.228 0.000 0.944 357 N CB 1.287 39.684 38.487 -0.150 0.000 1.113 357 N HN -0.185 nan 8.380 nan 0.000 0.502 358 P HA -0.069 nan 4.420 nan 0.000 0.222 358 P C 0.721 177.731 177.300 -0.484 0.000 1.147 358 P CA 1.172 63.818 63.100 -0.756 0.000 0.790 358 P CB 0.408 31.049 31.700 -1.766 0.000 0.780 359 K N -1.079 119.123 120.400 -0.330 0.000 2.283 359 K HA -0.098 4.225 4.320 0.005 0.000 0.202 359 K C 1.786 178.280 176.600 -0.176 0.000 1.048 359 K CA 0.523 56.738 56.287 -0.121 0.000 0.948 359 K CB -0.580 31.902 32.500 -0.029 0.000 0.742 359 K HN 0.053 nan 8.250 nan 0.000 0.458 360 L N 1.538 122.589 121.223 -0.287 0.000 1.988 360 L HA -0.062 4.280 4.340 0.005 0.000 0.207 360 L C -1.366 175.219 176.870 -0.476 0.000 1.071 360 L CA 1.794 56.417 54.840 -0.361 0.000 0.744 360 L CB -1.020 40.771 42.059 -0.447 0.000 0.893 360 L HN 0.016 nan 8.230 nan 0.000 0.433 361 P HA -0.176 nan 4.420 nan 0.000 0.218 361 P C 1.444 178.604 177.300 -0.233 0.000 1.149 361 P CA 1.419 64.179 63.100 -0.566 0.000 0.817 361 P CB -0.015 31.382 31.700 -0.505 0.000 0.785 362 E N 0.090 120.184 120.200 -0.177 0.000 2.012 362 E HA -0.181 4.172 4.350 0.005 0.000 0.197 362 E C 1.946 178.519 176.600 -0.045 0.000 1.007 362 E CA 1.197 57.567 56.400 -0.051 0.000 0.816 362 E CB -0.699 29.019 29.700 0.030 0.000 0.762 362 E HN 0.106 nan 8.360 nan 0.000 0.451 363 L N 0.601 121.788 121.223 -0.060 0.000 2.191 363 L HA -0.173 4.170 4.340 0.005 0.000 0.212 363 L C 2.499 179.344 176.870 -0.043 0.000 1.103 363 L CA 0.518 55.334 54.840 -0.040 0.000 0.769 363 L CB -0.174 41.861 42.059 -0.039 0.000 0.908 363 L HN 0.282 nan 8.230 nan 0.000 0.438 364 L N -1.660 119.519 121.223 -0.073 0.000 2.027 364 L HA -0.270 4.073 4.340 0.005 0.000 0.206 364 L C 2.770 179.632 176.870 -0.013 0.000 1.074 364 L CA 1.076 55.892 54.840 -0.041 0.000 0.745 364 L CB -0.652 41.375 42.059 -0.054 0.000 0.898 364 L HN 0.370 nan 8.230 nan 0.000 0.433 365 C N 0.503 119.791 119.300 -0.019 0.000 2.413 365 C HA -0.216 4.246 4.460 0.005 0.000 0.276 365 C C 2.978 177.970 174.990 0.004 0.000 1.248 365 C CA 1.318 60.337 59.018 0.001 0.000 1.742 365 C CB -0.612 27.127 27.740 -0.001 0.000 2.017 365 C HN 0.463 nan 8.230 nan 0.000 0.481 366 K N 0.137 120.536 120.400 -0.001 0.000 2.218 366 K HA -0.127 4.196 4.320 0.005 0.000 0.205 366 K C 1.126 177.729 176.600 0.005 0.000 1.046 366 K CA 1.653 57.942 56.287 0.004 0.000 0.933 366 K CB -0.207 32.295 32.500 0.003 0.000 0.728 366 K HN 0.563 nan 8.250 nan 0.000 0.454 367 N N -0.501 118.201 118.700 0.004 0.000 2.234 367 N HA 0.070 4.813 4.740 0.005 0.000 0.227 367 N C 0.046 175.563 175.510 0.012 0.000 1.151 367 N CA 0.709 53.763 53.050 0.007 0.000 0.865 367 N CB 1.384 39.874 38.487 0.005 0.000 1.066 367 N HN 0.411 nan 8.380 nan 0.000 0.515 368 G N 0.589 109.397 108.800 0.014 0.000 2.155 368 G HA2 -0.264 3.699 3.960 0.005 0.000 0.257 368 G HA3 -0.264 3.699 3.960 0.005 0.000 0.257 368 G C -0.005 174.910 174.900 0.025 0.000 0.983 368 G CA 0.281 45.392 45.100 0.018 0.000 0.676 368 G HN 0.191 nan 8.290 nan 0.000 0.528 369 V N 0.653 120.584 119.914 0.029 0.000 2.435 369 V HA 0.788 4.911 4.120 0.005 0.000 0.290 369 V C 0.901 177.032 176.094 0.062 0.000 1.030 369 V CA -0.455 61.870 62.300 0.043 0.000 0.881 369 V CB 1.425 33.275 31.823 0.046 0.000 0.983 369 V HN 0.979 nan 8.190 nan 0.000 0.445 370 A N 4.360 127.224 122.820 0.074 0.000 2.346 370 A HA 0.689 5.012 4.320 0.005 0.000 0.252 370 A C -0.848 176.848 177.584 0.186 0.000 1.089 370 A CA 0.013 52.109 52.037 0.098 0.000 0.797 370 A CB 0.310 19.350 19.000 0.067 0.000 1.047 370 A HN 0.750 nan 8.150 nan 0.000 0.494 371 F N 1.080 121.020 119.950 -0.017 0.000 2.518 371 F HA 0.432 4.962 4.527 0.004 0.000 0.323 371 F C -0.410 175.375 175.800 -0.026 0.000 1.129 371 F CA -1.286 56.698 58.000 -0.025 0.000 0.920 371 F CB 1.536 40.500 39.000 -0.060 0.000 1.160 371 F HN 0.353 nan 8.300 nan 0.000 0.440 372 L N 6.827 127.753 121.223 -0.495 0.000 2.437 372 L HA 0.467 4.810 4.340 0.005 0.000 0.243 372 L C 0.417 176.772 176.870 -0.858 0.000 1.346 372 L CA 0.096 54.675 54.840 -0.433 0.000 1.233 372 L CB -1.295 40.737 42.059 -0.044 0.000 1.436 372 L HN 0.842 nan 8.230 nan 0.000 0.416 373 G N 1.985 110.271 108.800 -0.858 0.000 2.430 373 G HA2 0.364 4.327 3.960 0.005 0.000 0.300 373 G HA3 0.364 4.327 3.960 0.005 0.000 0.300 373 G C -3.235 171.494 174.900 -0.285 0.000 1.330 373 G CA -0.582 44.073 45.100 -0.741 0.000 0.813 373 G HN -0.006 nan 8.290 nan 0.000 0.487 374 P HA 0.311 nan 4.420 nan 0.000 0.272 374 P C -2.561 174.722 177.300 -0.030 0.000 1.230 374 P CA -1.075 61.816 63.100 -0.347 0.000 0.788 374 P CB 0.750 32.069 31.700 -0.634 0.000 0.949 375 P HA 0.002 nan 4.420 nan 0.000 0.274 375 P C 1.066 178.332 177.300 -0.057 0.000 1.246 375 P CA -0.045 63.035 63.100 -0.033 0.000 0.795 375 P CB 0.331 32.010 31.700 -0.034 0.000 1.006 376 S N 0.890 116.554 115.700 -0.059 0.000 2.383 376 S HA -0.218 4.255 4.470 0.005 0.000 0.229 376 S C 1.558 176.188 174.600 0.051 0.000 1.030 376 S CA 1.229 59.370 58.200 -0.097 0.000 1.002 376 S CB -1.105 62.100 63.200 0.007 0.000 0.829 376 S HN 0.605 nan 8.310 nan 0.000 0.467 377 E N 2.940 123.227 120.200 0.146 0.000 2.077 377 E HA -0.095 4.258 4.350 0.005 0.000 0.193 377 E C 2.241 178.937 176.600 0.159 0.000 0.989 377 E CA 1.294 57.819 56.400 0.210 0.000 0.800 377 E CB -1.040 28.735 29.700 0.125 0.000 0.746 377 E HN 0.649 nan 8.360 nan 0.000 0.452 378 A N 1.664 124.532 122.820 0.081 0.000 1.902 378 A HA -0.077 4.246 4.320 0.005 0.000 0.217 378 A C 2.414 180.059 177.584 0.102 0.000 1.181 378 A CA 1.759 53.853 52.037 0.095 0.000 0.623 378 A CB -0.537 18.493 19.000 0.050 0.000 0.818 378 A HN 0.195 nan 8.150 nan 0.000 0.443 379 M N -2.507 117.096 119.600 0.005 0.000 2.200 379 M HA -0.144 4.339 4.480 0.005 0.000 0.265 379 M C 2.145 178.409 176.300 -0.060 0.000 1.066 379 M CA 1.214 56.470 55.300 -0.073 0.000 1.127 379 M CB -0.355 32.094 32.600 -0.252 0.000 1.379 379 M HN 0.664 nan 8.290 nan 0.000 0.420 380 W N 0.305 121.620 121.300 0.025 0.000 2.358 380 W HA -0.156 4.506 4.660 0.004 0.000 0.303 380 W C 2.694 179.227 176.519 0.022 0.000 1.208 380 W CA 0.973 58.328 57.345 0.016 0.000 1.274 380 W CB -0.266 29.197 29.460 0.005 0.000 1.138 380 W HN 0.221 nan 8.180 nan 0.000 0.515 381 A N 0.069 123.046 122.820 0.262 0.000 1.873 381 A HA -0.152 4.171 4.320 0.005 0.000 0.215 381 A C 1.820 179.480 177.584 0.126 0.000 1.186 381 A CA 1.312 53.446 52.037 0.162 0.000 0.616 381 A CB -1.021 18.052 19.000 0.122 0.000 0.823 381 A HN 0.283 nan 8.150 nan 0.000 0.442 382 L N -0.311 120.984 121.223 0.120 0.000 2.610 382 L HA 0.052 4.395 4.340 0.005 0.000 0.232 382 L C 2.411 179.333 176.870 0.088 0.000 1.149 382 L CA 0.343 55.246 54.840 0.105 0.000 0.872 382 L CB -0.352 41.773 42.059 0.110 0.000 0.992 382 L HN 0.474 nan 8.230 nan 0.000 0.447 383 G N -0.387 108.472 108.800 0.099 0.000 2.448 383 G HA2 -0.157 3.806 3.960 0.005 0.000 0.218 383 G HA3 -0.157 3.806 3.960 0.005 0.000 0.218 383 G C 0.432 175.384 174.900 0.087 0.000 1.135 383 G CA 0.260 45.406 45.100 0.076 0.000 0.784 383 G HN 0.434 nan 8.290 nan 0.000 0.543 384 D N -1.019 119.439 120.400 0.097 0.000 2.481 384 D HA 0.246 4.888 4.640 0.005 0.000 0.244 384 D C 0.773 177.092 176.300 0.033 0.000 1.057 384 D CA -0.741 53.305 54.000 0.076 0.000 0.848 384 D CB 2.337 43.189 40.800 0.087 0.000 1.388 384 D HN -0.097 nan 8.370 nan 0.000 0.475 385 K N 2.293 122.710 120.400 0.027 0.000 2.063 385 K HA -0.065 4.258 4.320 0.005 0.000 0.208 385 K C 1.940 178.433 176.600 -0.178 0.000 1.048 385 K CA 1.254 57.530 56.287 -0.018 0.000 0.928 385 K CB -0.080 32.482 32.500 0.103 0.000 0.713 385 K HN 0.555 nan 8.250 nan 0.000 0.442 386 I N 0.185 120.572 120.570 -0.305 0.000 2.163 386 I HA -0.249 3.924 4.170 0.005 0.000 0.240 386 I C 2.340 178.350 176.117 -0.177 0.000 1.081 386 I CA 1.266 62.310 61.300 -0.426 0.000 1.353 386 I CB -0.424 37.306 38.000 -0.451 0.000 1.054 386 I HN 0.261 nan 8.210 nan 0.000 0.407 387 A N -0.418 122.351 122.820 -0.085 0.000 1.930 387 A HA -0.190 4.133 4.320 0.005 0.000 0.217 387 A C 2.476 180.045 177.584 -0.026 0.000 1.175 387 A CA 2.025 54.048 52.037 -0.023 0.000 0.627 387 A CB -0.660 18.345 19.000 0.009 0.000 0.815 387 A HN 0.351 nan 8.150 nan 0.000 0.443 388 S N -0.821 114.867 115.700 -0.020 0.000 2.356 388 S HA -0.121 4.352 4.470 0.005 0.000 0.223 388 S C 2.118 176.685 174.600 -0.056 0.000 1.032 388 S CA 1.971 60.182 58.200 0.019 0.000 1.005 388 S CB -0.410 62.875 63.200 0.142 0.000 0.867 388 S HN 0.696 nan 8.310 nan 0.000 0.449 389 T N 1.421 115.925 114.554 -0.084 0.000 2.777 389 T HA -0.036 4.317 4.350 0.005 0.000 0.266 389 T C 1.847 176.493 174.700 -0.090 0.000 1.040 389 T CA 1.257 63.256 62.100 -0.169 0.000 1.141 389 T CB -0.375 68.146 68.868 -0.578 0.000 0.868 389 T HN 0.202 nan 8.240 nan 0.000 0.444 390 V N 1.366 121.281 119.914 0.002 0.000 2.407 390 V HA -0.139 3.984 4.120 0.005 0.000 0.248 390 V C 2.653 178.756 176.094 0.016 0.000 1.055 390 V CA 1.168 63.537 62.300 0.115 0.000 1.049 390 V CB -0.653 31.254 31.823 0.140 0.000 0.662 390 V HN 0.318 nan 8.190 nan 0.000 0.455 391 V N 0.350 120.234 119.914 -0.050 0.000 2.287 391 V HA -0.282 3.840 4.120 0.005 0.000 0.248 391 V C 2.696 178.701 176.094 -0.148 0.000 1.053 391 V CA 2.129 64.377 62.300 -0.085 0.000 1.027 391 V CB -1.189 30.573 31.823 -0.101 0.000 0.646 391 V HN 0.566 nan 8.190 nan 0.000 0.447 392 A N -0.828 121.822 122.820 -0.284 0.000 1.858 392 A HA -0.310 4.013 4.320 0.005 0.000 0.216 392 A C 2.180 179.681 177.584 -0.139 0.000 1.190 392 A CA 2.129 53.941 52.037 -0.375 0.000 0.617 392 A CB -0.645 17.898 19.000 -0.763 0.000 0.827 392 A HN 0.599 nan 8.150 nan 0.000 0.443 393 Q N -0.741 119.033 119.800 -0.044 0.000 2.062 393 Q HA -0.224 4.119 4.340 0.005 0.000 0.209 393 Q C 2.357 178.379 176.000 0.036 0.000 0.996 393 Q CA 2.660 58.493 55.803 0.050 0.000 0.859 393 Q CB -0.628 28.193 28.738 0.139 0.000 0.920 393 Q HN 0.913 nan 8.270 nan 0.000 0.415 394 T N -1.047 113.519 114.554 0.021 0.000 2.881 394 T HA -0.107 4.246 4.350 0.005 0.000 0.270 394 T C 1.550 176.258 174.700 0.013 0.000 1.068 394 T CA 0.898 63.009 62.100 0.019 0.000 1.131 394 T CB -0.213 68.662 68.868 0.012 0.000 0.871 394 T HN 0.199 nan 8.240 nan 0.000 0.479 395 L N 0.324 121.543 121.223 -0.007 0.000 2.612 395 L HA 0.203 4.545 4.340 0.005 0.000 0.230 395 L C 0.817 177.709 176.870 0.037 0.000 1.140 395 L CA -0.084 54.757 54.840 0.000 0.000 0.896 395 L CB -0.450 41.586 42.059 -0.040 0.000 1.065 395 L HN 0.190 nan 8.230 nan 0.000 0.447 396 Q N -1.690 118.143 119.800 0.056 0.000 2.465 396 Q HA -0.150 4.193 4.340 0.005 0.000 0.248 396 Q C -0.193 175.891 176.000 0.139 0.000 0.819 396 Q CA 0.602 56.472 55.803 0.112 0.000 1.219 396 Q CB -2.372 26.463 28.738 0.163 0.000 1.472 396 Q HN 0.274 nan 8.270 nan 0.000 0.630 397 V N 2.972 122.919 119.914 0.055 0.000 2.408 397 V HA 0.246 4.369 4.120 0.005 0.000 0.267 397 V C -1.574 174.560 176.094 0.066 0.000 1.047 397 V CA -1.067 61.266 62.300 0.055 0.000 0.937 397 V CB 0.884 32.689 31.823 -0.030 0.000 0.999 397 V HN 0.004 nan 8.190 nan 0.000 0.472 398 P HA 0.165 nan 4.420 nan 0.000 0.268 398 P C -0.146 177.235 177.300 0.135 0.000 1.204 398 P CA 0.207 63.294 63.100 -0.022 0.000 0.768 398 P CB 0.581 32.074 31.700 -0.344 0.000 0.842 399 T N 0.170 114.862 114.554 0.229 0.000 2.924 399 T HA 0.548 4.901 4.350 0.005 0.000 0.291 399 T C 0.264 175.113 174.700 0.249 0.000 1.045 399 T CA -1.059 61.194 62.100 0.255 0.000 1.015 399 T CB 0.744 69.716 68.868 0.172 0.000 1.103 399 T HN 0.133 nan 8.240 nan 0.000 0.496 400 L N 2.531 123.776 121.223 0.037 0.000 2.467 400 L HA 0.311 4.654 4.340 0.005 0.000 0.270 400 L C -1.721 175.190 176.870 0.067 0.000 1.205 400 L CA -1.927 52.791 54.840 -0.203 0.000 0.828 400 L CB 0.347 42.279 42.059 -0.212 0.000 1.101 400 L HN 0.547 nan 8.230 nan 0.000 0.479 401 P HA -0.043 nan 4.420 nan 0.000 0.263 401 P C -1.192 176.268 177.300 0.267 0.000 1.195 401 P CA 0.232 63.412 63.100 0.134 0.000 0.762 401 P CB 0.189 31.901 31.700 0.020 0.000 0.799 402 W N 1.631 122.929 121.300 -0.004 0.000 2.961 402 W HA 0.274 4.936 4.660 0.004 0.000 0.368 402 W C 0.491 177.038 176.519 0.046 0.000 1.213 402 W CA -0.664 56.704 57.345 0.038 0.000 1.173 402 W CB 0.041 29.564 29.460 0.105 0.000 1.487 402 W HN 0.316 nan 8.180 nan 0.000 0.585 403 S N -0.166 115.567 115.700 0.054 0.000 2.447 403 S HA 0.032 4.505 4.470 0.005 0.000 0.233 403 S C 1.439 175.662 174.600 -0.628 0.000 1.006 403 S CA 1.441 59.533 58.200 -0.179 0.000 0.957 403 S CB -0.683 62.552 63.200 0.059 0.000 0.773 403 S HN 0.907 nan 8.310 nan 0.000 0.507 404 G N 0.791 108.592 108.800 -1.664 0.000 3.434 404 G HA2 0.352 4.314 3.960 0.005 0.000 0.258 404 G HA3 0.352 4.314 3.960 0.005 0.000 0.258 404 G C 0.049 173.955 174.900 -1.657 0.000 1.128 404 G CA -0.473 43.425 45.100 -2.004 0.000 0.792 404 G HN 0.419 nan 8.290 nan 0.000 0.539 405 S N -0.261 114.622 115.700 -1.360 0.000 2.558 405 S HA 0.384 4.857 4.470 0.005 0.000 0.287 405 S C 1.674 176.128 174.600 -0.243 0.000 1.321 405 S CA 1.039 58.957 58.200 -0.470 0.000 1.048 405 S CB 0.873 63.947 63.200 -0.210 0.000 0.844 405 S HN 1.219 nan 8.310 nan 0.000 0.512 406 G N 1.461 110.225 108.800 -0.061 0.000 2.363 406 G HA2 -0.246 3.717 3.960 0.005 0.000 0.238 406 G HA3 -0.246 3.717 3.960 0.005 0.000 0.238 406 G C 0.177 175.057 174.900 -0.033 0.000 1.062 406 G CA 0.045 45.120 45.100 -0.043 0.000 0.629 406 G HN 0.601 nan 8.290 nan 0.000 0.514 407 L N 1.111 122.293 121.223 -0.069 0.000 2.516 407 L HA 0.461 4.804 4.340 0.005 0.000 0.288 407 L C 0.918 177.806 176.870 0.030 0.000 1.246 407 L CA 1.415 56.237 54.840 -0.030 0.000 0.844 407 L CB 0.764 42.797 42.059 -0.043 0.000 1.106 407 L HN 0.427 nan 8.230 nan 0.000 0.509 408 T N 1.540 116.108 114.554 0.022 0.000 2.840 408 T HA 0.607 4.960 4.350 0.005 0.000 0.317 408 T C -0.828 173.884 174.700 0.020 0.000 1.401 408 T CA -0.482 61.635 62.100 0.028 0.000 1.028 408 T CB 1.548 70.428 68.868 0.020 0.000 1.317 408 T HN 0.227 nan 8.240 nan 0.000 0.495 409 V N 1.954 121.880 119.914 0.019 0.000 3.182 409 V HA 0.742 4.865 4.120 0.005 0.000 0.311 409 V C -0.395 175.706 176.094 0.011 0.000 1.221 409 V CA -0.857 61.452 62.300 0.014 0.000 1.060 409 V CB 2.064 33.895 31.823 0.014 0.000 1.164 409 V HN 0.962 nan 8.190 nan 0.000 0.466 432 G N 0.898 109.648 108.800 -0.083 0.000 3.234 432 G HA2 0.077 4.040 3.960 0.005 0.000 0.221 432 G HA3 0.077 4.040 3.960 0.005 0.000 0.221 432 G C 0.228 175.117 174.900 -0.019 0.000 1.229 432 G CA 0.288 45.277 45.100 -0.185 0.000 0.909 432 G HN 0.236 nan 8.290 nan 0.000 0.510 433 C N -0.689 118.644 119.300 0.054 0.000 2.779 433 C HA 0.733 5.196 4.460 0.005 0.000 0.314 433 C C 0.240 175.310 174.990 0.133 0.000 1.231 433 C CA -0.967 58.146 59.018 0.159 0.000 1.652 433 C CB 1.519 29.366 27.740 0.177 0.000 2.198 433 C HN 0.341 nan 8.230 nan 0.000 0.483 434 V N 0.877 120.910 119.914 0.197 0.000 2.769 434 V HA 0.618 4.741 4.120 0.005 0.000 0.312 434 V C 0.027 176.271 176.094 0.251 0.000 1.058 434 V CA -0.479 61.929 62.300 0.180 0.000 0.952 434 V CB 1.525 33.452 31.823 0.172 0.000 1.019 434 V HN 0.965 nan 8.190 nan 0.000 0.445 435 K N 0.566 121.085 120.400 0.198 0.000 2.240 435 K HA 0.263 4.586 4.320 0.005 0.000 0.202 435 K C -0.200 176.592 176.600 0.320 0.000 1.053 435 K CA 0.259 56.678 56.287 0.219 0.000 0.973 435 K CB 0.191 32.766 32.500 0.125 0.000 0.924 435 K HN 0.794 nan 8.250 nan 0.000 0.477 436 D N 0.241 120.758 120.400 0.195 0.000 2.326 436 D HA 0.084 4.726 4.640 0.005 0.000 0.248 436 D C 1.219 177.436 176.300 -0.138 0.000 1.001 436 D CA -0.481 53.612 54.000 0.156 0.000 0.961 436 D CB 1.828 42.668 40.800 0.068 0.000 1.183 436 D HN -0.310 nan 8.370 nan 0.000 0.502 437 V N 0.740 120.617 119.914 -0.061 0.000 2.568 437 V HA -0.201 3.922 4.120 0.005 0.000 0.253 437 V C 1.365 177.375 176.094 -0.140 0.000 1.072 437 V CA 1.699 63.839 62.300 -0.267 0.000 1.084 437 V CB -0.299 31.571 31.823 0.079 0.000 0.676 437 V HN 0.469 nan 8.190 nan 0.000 0.469 438 D N -0.605 119.750 120.400 -0.076 0.000 2.201 438 D HA -0.063 4.580 4.640 0.005 0.000 0.209 438 D C 2.199 178.447 176.300 -0.087 0.000 0.961 438 D CA 0.679 54.644 54.000 -0.058 0.000 0.861 438 D CB 0.015 40.803 40.800 -0.020 0.000 0.997 438 D HN 0.488 nan 8.370 nan 0.000 0.486 439 E N 0.606 120.760 120.200 -0.076 0.000 2.110 439 E HA -0.109 4.244 4.350 0.005 0.000 0.193 439 E C 2.080 178.609 176.600 -0.118 0.000 0.988 439 E CA 0.909 57.266 56.400 -0.071 0.000 0.804 439 E CB -0.095 29.592 29.700 -0.021 0.000 0.745 439 E HN 0.220 nan 8.360 nan 0.000 0.458 440 G N 1.119 109.811 108.800 -0.180 0.000 2.402 440 G HA2 -0.223 3.739 3.960 0.005 0.000 0.216 440 G HA3 -0.223 3.739 3.960 0.005 0.000 0.216 440 G C 1.583 176.171 174.900 -0.519 0.000 1.162 440 G CA 0.305 45.307 45.100 -0.162 0.000 0.777 440 G HN 0.098 nan 8.290 nan 0.000 0.539 441 L N 0.022 120.946 121.223 -0.499 0.000 2.083 441 L HA -0.049 4.294 4.340 0.005 0.000 0.209 441 L C 2.922 179.592 176.870 -0.335 0.000 1.083 441 L CA 1.085 55.592 54.840 -0.556 0.000 0.752 441 L CB -0.299 41.608 42.059 -0.253 0.000 0.899 441 L HN 0.292 nan 8.230 nan 0.000 0.433 442 E N -0.032 120.036 120.200 -0.220 0.000 2.031 442 E HA -0.241 4.112 4.350 0.005 0.000 0.193 442 E C 2.296 178.799 176.600 -0.161 0.000 0.994 442 E CA 1.267 57.577 56.400 -0.149 0.000 0.800 442 E CB -0.166 29.471 29.700 -0.104 0.000 0.752 442 E HN 0.505 nan 8.360 nan 0.000 0.447 443 A N 1.493 124.209 122.820 -0.173 0.000 1.902 443 A HA -0.127 4.196 4.320 0.005 0.000 0.217 443 A C 2.387 179.848 177.584 -0.205 0.000 1.181 443 A CA 1.773 53.720 52.037 -0.150 0.000 0.623 443 A CB -0.601 18.338 19.000 -0.101 0.000 0.818 443 A HN 0.299 nan 8.150 nan 0.000 0.443 444 A N -0.459 122.157 122.820 -0.340 0.000 1.933 444 A HA -0.174 4.148 4.320 0.005 0.000 0.218 444 A C 1.940 179.341 177.584 -0.306 0.000 1.175 444 A CA 1.618 53.374 52.037 -0.468 0.000 0.628 444 A CB -0.485 18.033 19.000 -0.802 0.000 0.814 444 A HN 0.634 nan 8.150 nan 0.000 0.444 445 E N -0.583 119.516 120.200 -0.168 0.000 2.110 445 E HA -0.170 4.183 4.350 0.005 0.000 0.193 445 E C 2.316 178.878 176.600 -0.064 0.000 0.988 445 E CA 0.910 57.278 56.400 -0.054 0.000 0.804 445 E CB -0.120 29.550 29.700 -0.051 0.000 0.745 445 E HN 0.547 nan 8.360 nan 0.000 0.458 446 R N 0.087 120.532 120.500 -0.092 0.000 2.115 446 R HA -0.020 4.323 4.340 0.005 0.000 0.226 446 R C 2.345 178.598 176.300 -0.078 0.000 1.100 446 R CA 0.756 56.812 56.100 -0.073 0.000 0.980 446 R CB -0.078 30.176 30.300 -0.077 0.000 0.875 446 R HN 0.212 nan 8.270 nan 0.000 0.445 447 I N -0.109 120.388 120.570 -0.121 0.000 2.277 447 I HA -0.000 4.173 4.170 0.005 0.000 0.243 447 I C 0.990 177.028 176.117 -0.133 0.000 1.094 447 I CA 0.877 62.105 61.300 -0.121 0.000 1.393 447 I CB -0.287 37.623 38.000 -0.150 0.000 1.078 447 I HN 0.301 nan 8.210 nan 0.000 0.417 448 G N 0.506 109.185 108.800 -0.202 0.000 2.675 448 G HA2 -0.145 3.818 3.960 0.005 0.000 0.686 448 G HA3 -0.145 3.818 3.960 0.005 0.000 0.686 448 G C -0.845 173.896 174.900 -0.265 0.000 1.215 448 G CA -0.950 44.080 45.100 -0.116 0.000 0.777 448 G HN 0.002 nan 8.290 nan 0.000 0.638 449 F N 1.044 120.991 119.950 -0.005 0.000 2.440 449 F HA 0.670 5.200 4.527 0.005 0.000 0.328 449 F C -1.510 174.291 175.800 0.002 0.000 1.070 449 F CA -2.038 55.970 58.000 0.013 0.000 1.011 449 F CB 1.628 40.642 39.000 0.024 0.000 1.226 449 F HN 0.323 nan 8.300 nan 0.000 0.491 450 P HA 0.386 nan 4.420 nan 0.000 0.275 450 P C -1.397 175.930 177.300 0.045 0.000 1.228 450 P CA -0.251 62.956 63.100 0.177 0.000 0.786 450 P CB 0.707 32.475 31.700 0.113 0.000 0.927 451 L N -0.653 120.600 121.223 0.049 0.000 2.415 451 L HA 0.685 5.028 4.340 0.005 0.000 0.256 451 L C -0.783 176.104 176.870 0.028 0.000 1.010 451 L CA -0.955 53.863 54.840 -0.037 0.000 0.826 451 L CB 1.045 42.975 42.059 -0.214 0.000 1.405 451 L HN 0.045 nan 8.230 nan 0.000 0.410 452 M N 2.650 122.246 119.600 -0.006 0.000 2.157 452 M HA 0.502 4.985 4.480 0.005 0.000 0.354 452 M C -0.640 175.623 176.300 -0.062 0.000 1.170 452 M CA -0.280 54.997 55.300 -0.037 0.000 1.060 452 M CB 1.081 33.633 32.600 -0.078 0.000 1.615 452 M HN 0.582 nan 8.290 nan 0.000 0.460 453 I N 5.200 125.730 120.570 -0.066 0.000 2.312 453 I HA 0.297 4.470 4.170 0.005 0.000 0.290 453 I C 0.026 176.015 176.117 -0.213 0.000 1.008 453 I CA -0.520 60.723 61.300 -0.094 0.000 1.226 453 I CB 0.570 38.532 38.000 -0.063 0.000 1.371 453 I HN 0.534 nan 8.210 nan 0.000 0.468 454 K N 5.679 125.845 120.400 -0.391 0.000 2.507 454 K HA 0.738 5.061 4.320 0.005 0.000 0.252 454 K C -0.934 175.517 176.600 -0.248 0.000 0.943 454 K CA -0.759 55.276 56.287 -0.420 0.000 0.808 454 K CB 2.358 34.444 32.500 -0.689 0.000 1.142 454 K HN 0.503 nan 8.250 nan 0.000 0.426 455 A N 1.897 124.671 122.820 -0.076 0.000 2.454 455 A HA 0.138 4.460 4.320 0.005 0.000 0.260 455 A C 1.226 178.917 177.584 0.178 0.000 1.106 455 A CA -0.211 51.854 52.037 0.047 0.000 0.780 455 A CB 0.093 19.087 19.000 -0.010 0.000 1.044 455 A HN 0.886 nan 8.150 nan 0.000 0.498 456 S N 1.556 117.444 115.700 0.313 0.000 2.507 456 S HA -0.096 4.377 4.470 0.005 0.000 0.235 456 S C 0.871 175.579 174.600 0.180 0.000 0.988 456 S CA 1.365 59.775 58.200 0.350 0.000 0.944 456 S CB -0.182 63.168 63.200 0.250 0.000 0.762 456 S HN 0.807 nan 8.310 nan 0.000 0.526 457 E N 0.970 121.243 120.200 0.121 0.000 2.472 457 E HA 0.225 4.578 4.350 0.005 0.000 0.196 457 E C 1.155 177.794 176.600 0.065 0.000 1.033 457 E CA 0.039 56.485 56.400 0.077 0.000 0.886 457 E CB 0.291 30.021 29.700 0.051 0.000 0.944 457 E HN 0.630 nan 8.360 nan 0.000 0.492 463 G N 1.810 110.592 108.800 -0.029 0.000 2.341 463 G HA2 -0.160 3.803 3.960 0.005 0.000 0.278 463 G HA3 -0.160 3.803 3.960 0.005 0.000 0.278 463 G C -0.344 174.512 174.900 -0.073 0.000 1.111 463 G CA 0.581 45.652 45.100 -0.049 0.000 0.982 463 G HN 0.365 nan 8.290 nan 0.000 0.502 464 I N -1.366 119.161 120.570 -0.072 0.000 2.802 464 I HA 0.879 5.052 4.170 0.005 0.000 0.298 464 I C -0.936 175.138 176.117 -0.073 0.000 1.176 464 I CA -1.354 59.894 61.300 -0.088 0.000 1.025 464 I CB 2.236 40.190 38.000 -0.078 0.000 1.243 464 I HN 0.254 nan 8.210 nan 0.000 0.424 465 R N 4.812 125.267 120.500 -0.075 0.000 2.626 465 R HA 0.442 4.785 4.340 0.005 0.000 0.274 465 R C -1.276 175.012 176.300 -0.019 0.000 1.031 465 R CA -0.830 55.242 56.100 -0.046 0.000 0.898 465 R CB 2.497 32.763 30.300 -0.057 0.000 1.222 465 R HN 0.508 nan 8.270 nan 0.000 0.455 466 K N 1.703 122.109 120.400 0.010 0.000 2.264 466 K HA 0.452 4.775 4.320 0.005 0.000 0.277 466 K C -0.768 175.889 176.600 0.095 0.000 1.067 466 K CA -0.444 55.870 56.287 0.046 0.000 0.900 466 K CB 1.825 34.352 32.500 0.044 0.000 1.124 466 K HN 0.506 nan 8.250 nan 0.000 0.469 467 A N 3.604 126.525 122.820 0.168 0.000 2.294 467 A HA 0.137 4.459 4.320 0.005 0.000 0.316 467 A C 0.595 178.406 177.584 0.378 0.000 1.359 467 A CA -0.547 51.662 52.037 0.286 0.000 0.956 467 A CB 0.133 19.423 19.000 0.483 0.000 1.155 467 A HN 0.872 nan 8.150 nan 0.000 0.544 468 E N 1.131 121.463 120.200 0.221 0.000 2.347 468 E HA -0.029 4.324 4.350 0.005 0.000 0.196 468 E C 0.821 177.494 176.600 0.121 0.000 1.008 468 E CA 1.044 57.553 56.400 0.182 0.000 0.852 468 E CB 0.179 29.936 29.700 0.094 0.000 0.783 468 E HN 0.777 nan 8.360 nan 0.000 0.505 469 S N -2.164 113.493 115.700 -0.073 0.000 2.688 469 S HA 0.539 5.012 4.470 0.005 0.000 0.275 469 S C 0.262 174.209 174.600 -1.089 0.000 1.175 469 S CA -0.313 57.507 58.200 -0.633 0.000 0.818 469 S CB 1.321 64.330 63.200 -0.318 0.000 1.157 469 S HN -0.061 nan 8.310 nan 0.000 0.482 470 A N 0.193 122.250 122.820 -1.271 0.000 2.167 470 A HA 0.213 4.536 4.320 0.005 0.000 0.214 470 A C 1.677 179.145 177.584 -0.193 0.000 1.151 470 A CA 0.893 52.497 52.037 -0.721 0.000 0.735 470 A CB -0.768 17.943 19.000 -0.482 0.000 0.802 470 A HN 0.849 nan 8.150 nan 0.000 0.467 471 E N 0.111 120.198 120.200 -0.188 0.000 2.158 471 E HA -0.123 4.230 4.350 0.005 0.000 0.191 471 E C 0.689 177.291 176.600 0.004 0.000 0.982 471 E CA 0.957 57.319 56.400 -0.063 0.000 0.823 471 E CB -0.035 29.624 29.700 -0.068 0.000 0.766 471 E HN 0.552 nan 8.360 nan 0.000 0.468 472 D N 0.138 120.541 120.400 0.006 0.000 2.289 472 D HA -0.084 4.559 4.640 0.005 0.000 0.207 472 D C 1.525 177.904 176.300 0.133 0.000 0.966 472 D CA 0.237 54.273 54.000 0.060 0.000 0.868 472 D CB -0.166 40.667 40.800 0.055 0.000 0.943 472 D HN 0.083 nan 8.370 nan 0.000 0.514 473 F N 2.681 122.667 119.950 0.060 0.000 2.065 473 F HA -0.161 4.368 4.527 0.005 0.000 0.298 473 F C -0.792 175.095 175.800 0.145 0.000 1.112 473 F CA 1.620 59.711 58.000 0.152 0.000 1.212 473 F CB -1.014 38.105 39.000 0.199 0.000 0.975 473 F HN -0.005 nan 8.300 nan 0.000 0.476 474 P HA -0.227 nan 4.420 nan 0.000 0.213 474 P C 2.038 179.391 177.300 0.089 0.000 1.170 474 P CA 2.822 66.018 63.100 0.159 0.000 0.898 474 P CB -0.626 31.164 31.700 0.151 0.000 0.787 475 I N -2.448 118.157 120.570 0.058 0.000 2.118 475 I HA -0.265 3.908 4.170 0.005 0.000 0.241 475 I C 2.574 178.686 176.117 -0.007 0.000 1.070 475 I CA 1.935 63.251 61.300 0.027 0.000 1.327 475 I CB -1.649 36.363 38.000 0.020 0.000 1.034 475 I HN -0.193 nan 8.210 nan 0.000 0.405 476 L N -0.410 120.795 121.223 -0.031 0.000 2.093 476 L HA -0.143 4.199 4.340 0.005 0.000 0.208 476 L C 2.681 179.475 176.870 -0.127 0.000 1.085 476 L CA 1.384 56.182 54.840 -0.071 0.000 0.755 476 L CB -0.656 41.368 42.059 -0.058 0.000 0.904 476 L HN 0.281 nan 8.230 nan 0.000 0.435 477 F N 0.986 120.716 119.950 -0.367 0.000 2.134 477 F HA -0.175 4.355 4.527 0.005 0.000 0.299 477 F C 2.686 178.375 175.800 -0.186 0.000 1.097 477 F CA 1.430 59.192 58.000 -0.396 0.000 1.264 477 F CB -0.136 38.489 39.000 -0.626 0.000 1.001 477 F HN -0.146 nan 8.300 nan 0.000 0.479 478 R N 0.003 120.466 120.500 -0.061 0.000 2.092 478 R HA -0.161 4.182 4.340 0.005 0.000 0.231 478 R C 2.231 178.441 176.300 -0.151 0.000 1.119 478 R CA 1.702 57.745 56.100 -0.094 0.000 0.970 478 R CB -0.590 29.726 30.300 0.026 0.000 0.864 478 R HN 0.461 nan 8.270 nan 0.000 0.440 479 Q N 0.183 119.910 119.800 -0.120 0.000 2.077 479 Q HA -0.164 4.179 4.340 0.005 0.000 0.206 479 Q C 2.224 178.134 176.000 -0.149 0.000 0.989 479 Q CA 1.754 57.492 55.803 -0.107 0.000 0.853 479 Q CB -0.181 28.509 28.738 -0.080 0.000 0.907 479 Q HN 0.183 nan 8.270 nan 0.000 0.418 480 V N 1.036 120.818 119.914 -0.220 0.000 2.343 480 V HA -0.275 3.847 4.120 0.005 0.000 0.247 480 V C 2.145 178.084 176.094 -0.257 0.000 1.051 480 V CA 1.852 64.010 62.300 -0.237 0.000 1.036 480 V CB -0.573 31.073 31.823 -0.296 0.000 0.654 480 V HN 0.375 nan 8.190 nan 0.000 0.451 481 Q N -0.525 119.056 119.800 -0.365 0.000 2.170 481 Q HA -0.174 4.169 4.340 0.005 0.000 0.203 481 Q C 2.523 178.432 176.000 -0.152 0.000 0.976 481 Q CA 1.783 57.415 55.803 -0.285 0.000 0.858 481 Q CB -0.204 28.335 28.738 -0.332 0.000 0.907 481 Q HN 0.549 nan 8.270 nan 0.000 0.433 482 S N 0.314 115.937 115.700 -0.128 0.000 2.387 482 S HA -0.149 4.324 4.470 0.005 0.000 0.226 482 S C 1.742 176.302 174.600 -0.066 0.000 1.026 482 S CA 0.917 59.070 58.200 -0.078 0.000 0.972 482 S CB -0.009 63.153 63.200 -0.063 0.000 0.814 482 S HN 0.362 nan 8.310 nan 0.000 0.477 483 E N 0.352 120.505 120.200 -0.078 0.000 2.047 483 E HA 0.007 4.360 4.350 0.005 0.000 0.191 483 E C 0.004 176.575 176.600 -0.048 0.000 0.987 483 E CA 0.843 57.208 56.400 -0.059 0.000 0.799 483 E CB 0.187 29.848 29.700 -0.065 0.000 0.752 483 E HN 0.410 nan 8.360 nan 0.000 0.449 484 I N 1.909 122.444 120.570 -0.059 0.000 2.862 484 I HA 0.277 4.450 4.170 0.005 0.000 0.285 484 I C -2.481 173.610 176.117 -0.043 0.000 1.339 484 I CA -2.108 59.168 61.300 -0.039 0.000 1.002 484 I CB 1.401 39.385 38.000 -0.027 0.000 1.618 484 I HN -0.135 nan 8.210 nan 0.000 0.593 485 P HA 0.084 nan 4.420 nan 0.000 0.264 485 P C 1.132 178.419 177.300 -0.020 0.000 1.193 485 P CA 0.983 64.061 63.100 -0.036 0.000 0.763 485 P CB 0.779 32.463 31.700 -0.026 0.000 0.810 486 G N 1.937 110.727 108.800 -0.017 0.000 2.299 486 G HA2 -0.286 3.677 3.960 0.005 0.000 0.237 486 G HA3 -0.286 3.677 3.960 0.005 0.000 0.237 486 G C 0.619 175.526 174.900 0.011 0.000 1.027 486 G CA 0.255 45.356 45.100 0.001 0.000 0.619 486 G HN 0.795 nan 8.290 nan 0.000 0.513 487 S N 2.584 118.287 115.700 0.006 0.000 2.549 487 S HA 0.476 4.949 4.470 0.005 0.000 0.286 487 S C -1.804 172.825 174.600 0.049 0.000 1.314 487 S CA -0.216 58.000 58.200 0.027 0.000 1.062 487 S CB 0.655 63.870 63.200 0.025 0.000 0.865 487 S HN 0.268 nan 8.310 nan 0.000 0.498 488 P HA 0.193 nan 4.420 nan 0.000 0.265 488 P C -0.735 176.674 177.300 0.181 0.000 1.193 488 P CA 0.062 63.237 63.100 0.124 0.000 0.765 488 P CB 0.217 31.990 31.700 0.122 0.000 0.823 489 I N 4.396 125.090 120.570 0.206 0.000 2.377 489 I HA 0.374 4.547 4.170 0.005 0.000 0.293 489 I C 0.132 176.476 176.117 0.378 0.000 0.987 489 I CA -0.715 60.725 61.300 0.233 0.000 1.185 489 I CB 0.753 38.875 38.000 0.203 0.000 1.341 489 I HN 0.304 nan 8.210 nan 0.000 0.455 490 F N 6.048 126.108 119.950 0.183 0.000 2.579 490 F HA 0.803 5.334 4.527 0.005 0.000 0.324 490 F C -1.452 174.490 175.800 0.238 0.000 1.058 490 F CA -1.311 56.828 58.000 0.231 0.000 0.944 490 F CB 1.087 40.275 39.000 0.313 0.000 1.245 490 F HN 0.143 nan 8.300 nan 0.000 0.477 491 L N 3.482 124.903 121.223 0.329 0.000 2.341 491 L HA 0.642 4.985 4.340 0.005 0.000 0.278 491 L C -0.781 176.262 176.870 0.288 0.000 1.005 491 L CA -0.780 54.172 54.840 0.187 0.000 0.818 491 L CB 1.958 44.127 42.059 0.183 0.000 1.259 491 L HN 0.893 nan 8.230 nan 0.000 0.418 492 M N 3.438 123.128 119.600 0.150 0.000 2.326 492 M HA 0.395 4.878 4.480 0.005 0.000 0.292 492 M C -0.713 175.618 176.300 0.052 0.000 1.081 492 M CA -0.669 54.743 55.300 0.188 0.000 0.919 492 M CB 2.161 34.861 32.600 0.167 0.000 1.634 492 M HN 0.414 nan 8.290 nan 0.000 0.451 493 K N 3.521 123.943 120.400 0.036 0.000 2.414 493 K HA 0.327 4.649 4.320 0.005 0.000 0.272 493 K C -1.616 174.960 176.600 -0.041 0.000 0.993 493 K CA 0.219 56.484 56.287 -0.036 0.000 0.964 493 K CB 0.428 32.893 32.500 -0.058 0.000 0.925 493 K HN 0.772 nan 8.250 nan 0.000 0.487 494 L N 3.852 125.053 121.223 -0.038 0.000 2.282 494 L HA 0.404 4.747 4.340 0.005 0.000 0.288 494 L C -0.102 176.744 176.870 -0.040 0.000 1.033 494 L CA -0.951 53.874 54.840 -0.026 0.000 0.807 494 L CB 1.638 43.698 42.059 0.001 0.000 1.209 494 L HN 0.776 nan 8.230 nan 0.000 0.423 495 A N 4.012 126.809 122.820 -0.038 0.000 2.491 495 A HA 0.215 4.538 4.320 0.005 0.000 0.261 495 A C 0.018 177.574 177.584 -0.046 0.000 1.101 495 A CA -0.178 51.837 52.037 -0.036 0.000 0.772 495 A CB -0.070 18.930 19.000 -0.000 0.000 1.043 495 A HN 0.744 nan 8.150 nan 0.000 0.501 496 Q N 1.744 121.466 119.800 -0.131 0.000 2.323 496 Q HA 0.281 4.624 4.340 0.005 0.000 0.257 496 Q C -0.690 175.114 176.000 -0.327 0.000 1.022 496 Q CA -0.037 55.539 55.803 -0.379 0.000 0.919 496 Q CB -0.029 28.399 28.738 -0.517 0.000 1.220 496 Q HN 0.964 nan 8.270 nan 0.000 0.427 497 H N -0.685 118.439 119.070 0.090 0.000 2.819 497 H HA -0.195 4.364 4.556 0.005 0.000 0.315 497 H C -0.492 174.899 175.328 0.105 0.000 1.242 497 H CA -0.140 55.965 56.048 0.096 0.000 1.157 497 H CB -1.314 28.491 29.762 0.073 0.000 1.451 497 H HN 0.656 nan 8.280 nan 0.000 0.430 498 A N 1.035 123.973 122.820 0.196 0.000 2.302 498 A HA 0.602 4.925 4.320 0.005 0.000 0.285 498 A C 0.756 178.492 177.584 0.253 0.000 1.105 498 A CA -0.731 51.415 52.037 0.182 0.000 0.816 498 A CB 0.819 19.904 19.000 0.141 0.000 1.067 498 A HN 0.290 nan 8.150 nan 0.000 0.489 499 R N 0.793 121.453 120.500 0.267 0.000 2.582 499 R HA 0.197 4.540 4.340 0.005 0.000 0.271 499 R C -0.543 175.961 176.300 0.340 0.000 1.078 499 R CA 0.046 56.339 56.100 0.321 0.000 1.127 499 R CB 0.265 30.770 30.300 0.342 0.000 1.038 499 R HN 0.806 nan 8.270 nan 0.000 0.500 500 H N 3.344 122.529 119.070 0.191 0.000 2.519 500 H HA 0.327 4.886 4.556 0.005 0.000 0.316 500 H C -0.271 175.166 175.328 0.182 0.000 1.065 500 H CA -0.380 55.771 56.048 0.173 0.000 1.264 500 H CB 1.126 30.960 29.762 0.119 0.000 1.413 500 H HN 0.134 nan 8.280 nan 0.000 0.465 501 L N 3.105 124.493 121.223 0.276 0.000 2.362 501 L HA 0.431 4.773 4.340 0.005 0.000 0.271 501 L C -0.168 176.875 176.870 0.288 0.000 1.002 501 L CA -0.678 54.332 54.840 0.282 0.000 0.818 501 L CB 2.469 44.708 42.059 0.301 0.000 1.298 501 L HN 0.535 nan 8.230 nan 0.000 0.420 502 E N 1.231 121.595 120.200 0.274 0.000 2.248 502 E HA 0.485 4.838 4.350 0.005 0.000 0.267 502 E C -1.420 175.344 176.600 0.274 0.000 0.877 502 E CA -0.663 55.859 56.400 0.203 0.000 0.759 502 E CB 3.248 33.026 29.700 0.129 0.000 1.182 502 E HN 0.186 nan 8.360 nan 0.000 0.418 503 V N 3.029 123.065 119.914 0.203 0.000 2.394 503 V HA 0.161 4.283 4.120 0.005 0.000 0.282 503 V C -0.216 175.934 176.094 0.093 0.000 1.031 503 V CA -0.654 61.755 62.300 0.181 0.000 0.881 503 V CB 1.455 33.324 31.823 0.077 0.000 0.982 503 V HN 0.607 nan 8.190 nan 0.000 0.451 504 Q N 4.753 124.620 119.800 0.113 0.000 2.294 504 Q HA 0.568 4.911 4.340 0.005 0.000 0.257 504 Q C -0.749 175.258 176.000 0.012 0.000 0.955 504 Q CA -0.026 55.812 55.803 0.059 0.000 0.936 504 Q CB 1.038 29.830 28.738 0.090 0.000 1.188 504 Q HN 0.751 nan 8.270 nan 0.000 0.420 505 I N 0.973 121.528 120.570 -0.026 0.000 2.846 505 I HA 0.734 4.907 4.170 0.005 0.000 0.307 505 I C -1.693 174.413 176.117 -0.018 0.000 1.053 505 I CA -1.304 59.968 61.300 -0.046 0.000 1.050 505 I CB 1.764 39.714 38.000 -0.083 0.000 1.239 505 I HN 0.519 nan 8.210 nan 0.000 0.439 506 L N 4.267 125.470 121.223 -0.032 0.000 2.410 506 L HA 0.937 5.280 4.340 0.005 0.000 0.270 506 L C -0.857 176.002 176.870 -0.018 0.000 0.983 506 L CA -0.433 54.396 54.840 -0.018 0.000 0.822 506 L CB 1.579 43.592 42.059 -0.076 0.000 1.285 506 L HN 1.013 nan 8.230 nan 0.000 0.409 507 A N 2.919 125.767 122.820 0.047 0.000 2.393 507 A HA 0.741 5.064 4.320 0.005 0.000 0.306 507 A C -1.190 176.395 177.584 0.001 0.000 1.050 507 A CA -0.558 51.509 52.037 0.050 0.000 0.724 507 A CB 1.107 20.208 19.000 0.169 0.000 1.248 507 A HN 0.750 nan 8.150 nan 0.000 0.424 508 D N 0.540 120.942 120.400 0.004 0.000 2.539 508 D HA 0.267 4.910 4.640 0.005 0.000 0.280 508 D C 0.466 176.695 176.300 -0.119 0.000 1.208 508 D CA -0.265 53.719 54.000 -0.027 0.000 1.088 508 D CB 0.363 41.212 40.800 0.082 0.000 1.149 508 D HN 0.410 nan 8.370 nan 0.000 0.596 509 Q N -1.685 117.914 119.800 -0.335 0.000 2.360 509 Q HA 0.081 4.424 4.340 0.005 0.000 0.202 509 Q C -0.074 175.569 176.000 -0.595 0.000 0.915 509 Q CA 0.197 55.692 55.803 -0.513 0.000 0.943 509 Q CB 0.064 28.408 28.738 -0.657 0.000 1.064 509 Q HN 0.502 nan 8.270 nan 0.000 0.511 510 Y N -1.382 118.945 120.300 0.045 0.000 2.636 510 Y HA 0.322 4.874 4.550 0.003 0.000 0.260 510 Y C 1.324 177.264 175.900 0.066 0.000 1.177 510 Y CA -0.057 58.078 58.100 0.058 0.000 1.209 510 Y CB 1.104 39.610 38.460 0.077 0.000 1.166 510 Y HN 0.145 nan 8.280 nan 0.000 0.531 511 G N 0.176 109.054 108.800 0.130 0.000 2.175 511 G HA2 -0.268 3.695 3.960 0.005 0.000 0.244 511 G HA3 -0.268 3.695 3.960 0.005 0.000 0.244 511 G C -0.150 174.828 174.900 0.130 0.000 0.982 511 G CA -0.334 44.834 45.100 0.114 0.000 0.641 511 G HN 0.322 nan 8.290 nan 0.000 0.527 512 N N 1.003 119.806 118.700 0.171 0.000 2.498 512 N HA 0.662 5.405 4.740 0.005 0.000 0.287 512 N C 0.059 175.636 175.510 0.112 0.000 1.097 512 N CA 0.667 53.833 53.050 0.193 0.000 0.973 512 N CB 1.839 40.515 38.487 0.316 0.000 1.153 512 N HN 0.878 nan 8.380 nan 0.000 0.472 513 A N 0.824 123.693 122.820 0.082 0.000 2.475 513 A HA 0.663 4.985 4.320 0.005 0.000 0.301 513 A C -1.010 176.517 177.584 -0.095 0.000 1.059 513 A CA -0.718 51.313 52.037 -0.011 0.000 0.710 513 A CB 1.715 20.730 19.000 0.023 0.000 1.288 513 A HN 0.422 nan 8.150 nan 0.000 0.408 514 V N 1.412 121.192 119.914 -0.224 0.000 2.962 514 V HA 0.816 4.939 4.120 0.005 0.000 0.313 514 V C 0.010 176.019 176.094 -0.142 0.000 1.099 514 V CA 0.125 62.254 62.300 -0.285 0.000 0.971 514 V CB 2.416 33.816 31.823 -0.706 0.000 1.028 514 V HN 1.598 nan 8.190 nan 0.000 0.430 515 S N 5.832 121.481 115.700 -0.086 0.000 2.608 515 S HA 0.707 5.180 4.470 0.005 0.000 0.291 515 S C -0.535 173.978 174.600 -0.145 0.000 1.146 515 S CA -0.728 57.423 58.200 -0.082 0.000 1.043 515 S CB 1.459 64.623 63.200 -0.060 0.000 1.037 515 S HN 0.723 nan 8.310 nan 0.000 0.520 516 L N 2.720 123.880 121.223 -0.105 0.000 2.892 516 L HA 0.430 4.773 4.340 0.005 0.000 0.251 516 L C -0.780 176.108 176.870 0.030 0.000 1.339 516 L CA -0.549 54.207 54.840 -0.140 0.000 0.900 516 L CB -0.990 41.080 42.059 0.018 0.000 1.246 516 L HN 0.875 nan 8.230 nan 0.000 0.524 517 F N -0.602 119.424 119.950 0.125 0.000 2.120 517 F HA -0.246 4.284 4.527 0.005 0.000 0.303 517 F C 1.182 177.130 175.800 0.247 0.000 0.129 517 F CA 1.230 59.332 58.000 0.170 0.000 0.873 517 F CB -1.397 37.616 39.000 0.022 0.000 3.943 517 F HN 0.316 nan 8.300 nan 0.000 0.241 518 G N -0.900 108.123 108.800 0.371 0.000 2.721 518 G HA2 0.740 4.703 3.960 0.005 0.000 0.296 518 G HA3 0.740 4.703 3.960 0.005 0.000 0.296 518 G C -1.942 173.023 174.900 0.109 0.000 1.383 518 G CA -1.225 44.077 45.100 0.337 0.000 0.788 518 G HN 0.603 nan 8.290 nan 0.000 0.500 519 R N -0.295 120.283 120.500 0.130 0.000 2.750 519 R HA 0.519 4.861 4.340 0.005 0.000 0.281 519 R C -1.755 174.595 176.300 0.083 0.000 0.972 519 R CA -0.824 55.313 56.100 0.062 0.000 0.912 519 R CB 2.503 32.850 30.300 0.079 0.000 1.187 519 R HN 0.538 nan 8.270 nan 0.000 0.464 520 D N 0.908 121.339 120.400 0.051 0.000 2.362 520 D HA 0.123 4.765 4.640 0.005 0.000 0.247 520 D C -1.078 175.291 176.300 0.115 0.000 1.050 520 D CA -0.577 53.477 54.000 0.091 0.000 0.839 520 D CB 1.761 42.590 40.800 0.049 0.000 1.283 520 D HN 0.489 nan 8.370 nan 0.000 0.477 521 C N 4.405 123.796 119.300 0.152 0.000 2.145 521 C HA 0.384 4.847 4.460 0.005 0.000 0.374 521 C C 1.466 176.548 174.990 0.153 0.000 1.035 521 C CA -0.125 58.974 59.018 0.135 0.000 1.431 521 C CB -1.967 25.840 27.740 0.111 0.000 1.789 521 C HN 0.536 nan 8.230 nan 0.000 0.483 522 S N 3.795 119.594 115.700 0.166 0.000 2.650 522 S HA 0.347 4.820 4.470 0.005 0.000 0.219 522 S C 0.107 174.832 174.600 0.207 0.000 0.960 522 S CA -0.007 58.314 58.200 0.203 0.000 0.925 522 S CB -0.468 62.878 63.200 0.243 0.000 0.775 522 S HN 0.748 nan 8.310 nan 0.000 0.525 523 I N 0.682 121.335 120.570 0.138 0.000 2.710 523 I HA 0.324 4.497 4.170 0.005 0.000 0.290 523 I C -0.730 175.425 176.117 0.063 0.000 1.318 523 I CA -0.435 60.918 61.300 0.088 0.000 1.045 523 I CB 2.218 40.238 38.000 0.034 0.000 1.307 523 I HN 0.057 nan 8.210 nan 0.000 0.424 528 Q N 1.619 121.460 119.800 0.067 0.000 2.312 528 Q HA 0.279 4.622 4.340 0.005 0.000 0.236 528 Q C -0.113 175.895 176.000 0.012 0.000 0.965 528 Q CA -0.290 55.523 55.803 0.017 0.000 0.894 528 Q CB 1.017 29.750 28.738 -0.008 0.000 1.225 528 Q HN 0.022 nan 8.270 nan 0.000 0.478 529 K N 3.101 123.506 120.400 0.009 0.000 2.363 529 K HA 0.064 4.386 4.320 0.005 0.000 0.289 529 K C 0.238 176.859 176.600 0.035 0.000 1.063 529 K CA 0.151 56.451 56.287 0.022 0.000 0.967 529 K CB 0.393 32.911 32.500 0.030 0.000 0.987 529 K HN 0.615 nan 8.250 nan 0.000 0.473 530 I N 1.868 122.455 120.570 0.029 0.000 2.628 530 I HA -0.052 4.121 4.170 0.005 0.000 0.255 530 I C 0.318 176.441 176.117 0.010 0.000 1.119 530 I CA 0.514 61.825 61.300 0.018 0.000 1.448 530 I CB 0.658 38.687 38.000 0.047 0.000 1.133 530 I HN 0.203 nan 8.210 nan 0.000 0.438 531 V N 1.447 121.376 119.914 0.026 0.000 2.588 531 V HA 0.362 4.485 4.120 0.005 0.000 0.304 531 V C -0.660 175.483 176.094 0.083 0.000 1.042 531 V CA -0.691 61.627 62.300 0.030 0.000 0.877 531 V CB 2.137 33.953 31.823 -0.012 0.000 0.996 531 V HN 0.117 nan 8.190 nan 0.000 0.425 532 E N 2.804 123.052 120.200 0.079 0.000 2.288 532 E HA 0.621 4.973 4.350 0.005 0.000 0.268 532 E C -1.236 175.420 176.600 0.094 0.000 0.885 532 E CA -0.722 55.731 56.400 0.089 0.000 0.767 532 E CB 2.964 32.704 29.700 0.066 0.000 1.220 532 E HN 0.730 nan 8.360 nan 0.000 0.427 533 E N 0.402 120.648 120.200 0.077 0.000 2.312 533 E HA 0.745 5.098 4.350 0.005 0.000 0.267 533 E C -1.336 175.201 176.600 -0.104 0.000 0.894 533 E CA -1.098 55.312 56.400 0.017 0.000 0.773 533 E CB 2.257 32.020 29.700 0.105 0.000 1.241 533 E HN 0.419 nan 8.360 nan 0.000 0.432 534 A N 2.355 125.005 122.820 -0.284 0.000 2.455 534 A HA 0.625 4.948 4.320 0.005 0.000 0.300 534 A C -2.698 174.511 177.584 -0.626 0.000 1.040 534 A CA -1.513 50.337 52.037 -0.312 0.000 0.697 534 A CB 1.398 20.328 19.000 -0.115 0.000 1.265 534 A HN 0.341 nan 8.150 nan 0.000 0.407 535 P HA 0.346 nan 4.420 nan 0.000 0.275 535 P C -0.081 177.024 177.300 -0.324 0.000 1.266 535 P CA -0.111 62.770 63.100 -0.365 0.000 0.793 535 P CB 0.705 32.171 31.700 -0.390 0.000 1.074 536 A N 0.648 123.237 122.820 -0.385 0.000 2.539 536 A HA 0.306 4.629 4.320 0.005 0.000 0.306 536 A C 1.292 178.659 177.584 -0.361 0.000 1.392 536 A CA -0.028 51.802 52.037 -0.346 0.000 1.060 536 A CB -1.122 17.628 19.000 -0.416 0.000 1.134 536 A HN 0.579 nan 8.150 nan 0.000 0.542 537 T N 0.211 114.661 114.554 -0.173 0.000 3.100 537 T HA -0.023 4.330 4.350 0.005 0.000 0.253 537 T C 1.431 176.060 174.700 -0.119 0.000 1.118 537 T CA 0.693 62.709 62.100 -0.139 0.000 1.058 537 T CB -0.307 68.524 68.868 -0.062 0.000 0.953 537 T HN 0.378 nan 8.240 nan 0.000 0.515 538 I N 2.243 122.747 120.570 -0.111 0.000 2.493 538 I HA 0.301 4.474 4.170 0.005 0.000 0.254 538 I C 1.204 177.296 176.117 -0.042 0.000 1.160 538 I CA -0.392 60.883 61.300 -0.042 0.000 1.445 538 I CB -0.755 37.260 38.000 0.026 0.000 1.086 538 I HN 0.382 nan 8.210 nan 0.000 0.433 539 A N 0.773 123.474 122.820 -0.198 0.000 2.306 539 A HA 0.649 4.972 4.320 0.005 0.000 0.314 539 A C -2.344 175.200 177.584 -0.067 0.000 1.164 539 A CA -1.393 50.500 52.037 -0.240 0.000 0.822 539 A CB -0.367 18.294 19.000 -0.565 0.000 1.130 539 A HN 0.093 nan 8.150 nan 0.000 0.496 540 P HA 0.002 nan 4.420 nan 0.000 0.264 540 P C 0.887 178.212 177.300 0.041 0.000 1.183 540 P CA -0.201 62.921 63.100 0.037 0.000 0.763 540 P CB 0.429 32.170 31.700 0.069 0.000 0.807 541 L N 4.385 125.631 121.223 0.038 0.000 2.079 541 L HA -0.203 4.140 4.340 0.005 0.000 0.210 541 L C 2.109 179.038 176.870 0.100 0.000 1.081 541 L CA 2.295 57.178 54.840 0.070 0.000 0.752 541 L CB -1.253 40.835 42.059 0.050 0.000 0.896 541 L HN 0.458 nan 8.230 nan 0.000 0.433 542 A N -0.909 121.953 122.820 0.070 0.000 1.969 542 A HA -0.171 4.152 4.320 0.005 0.000 0.218 542 A C 2.364 179.989 177.584 0.069 0.000 1.169 542 A CA 1.868 53.944 52.037 0.065 0.000 0.635 542 A CB -0.732 18.295 19.000 0.045 0.000 0.810 542 A HN 0.516 nan 8.150 nan 0.000 0.445 543 I N -2.347 118.260 120.570 0.061 0.000 2.716 543 I HA -0.040 4.133 4.170 0.005 0.000 0.259 543 I C 2.058 178.107 176.117 -0.114 0.000 1.172 543 I CA 0.668 61.987 61.300 0.032 0.000 1.478 543 I CB -0.043 38.000 38.000 0.072 0.000 1.104 543 I HN 0.375 nan 8.210 nan 0.000 0.439 544 F N 2.016 121.854 119.950 -0.187 0.000 2.186 544 F HA -0.196 4.334 4.527 0.005 0.000 0.299 544 F C 2.265 177.961 175.800 -0.174 0.000 1.090 544 F CA 1.669 59.515 58.000 -0.256 0.000 1.307 544 F CB -0.105 38.786 39.000 -0.182 0.000 1.019 544 F HN 0.070 nan 8.300 nan 0.000 0.489 545 E N -0.818 119.403 120.200 0.035 0.000 2.153 545 E HA -0.247 4.106 4.350 0.005 0.000 0.194 545 E C 1.969 178.547 176.600 -0.036 0.000 0.988 545 E CA 1.256 57.672 56.400 0.026 0.000 0.811 545 E CB -0.397 29.361 29.700 0.096 0.000 0.746 545 E HN 0.497 nan 8.360 nan 0.000 0.466 546 F N 0.897 120.724 119.950 -0.206 0.000 2.234 546 F HA -0.021 4.509 4.527 0.005 0.000 0.296 546 F C 2.062 177.670 175.800 -0.321 0.000 1.089 546 F CA 1.044 58.934 58.000 -0.183 0.000 1.343 546 F CB -0.125 38.810 39.000 -0.108 0.000 1.040 546 F HN -0.103 nan 8.300 nan 0.000 0.498 547 M N 0.168 119.290 119.600 -0.796 0.000 2.106 547 M HA -0.258 4.225 4.480 0.005 0.000 0.259 547 M C 2.039 177.929 176.300 -0.683 0.000 1.068 547 M CA 2.071 56.684 55.300 -1.145 0.000 1.100 547 M CB -0.494 31.129 32.600 -1.627 0.000 1.351 547 M HN 0.215 nan 8.290 nan 0.000 0.404 548 E N -0.217 119.633 120.200 -0.583 0.000 2.047 548 E HA -0.266 4.087 4.350 0.005 0.000 0.191 548 E C 1.980 178.466 176.600 -0.189 0.000 0.987 548 E CA 1.349 57.563 56.400 -0.310 0.000 0.799 548 E CB -0.256 29.331 29.700 -0.188 0.000 0.752 548 E HN 0.560 nan 8.360 nan 0.000 0.449 549 Q N 0.556 120.246 119.800 -0.183 0.000 2.170 549 Q HA -0.173 4.170 4.340 0.005 0.000 0.203 549 Q C 2.085 177.986 176.000 -0.165 0.000 0.976 549 Q CA 1.500 57.239 55.803 -0.107 0.000 0.858 549 Q CB -0.118 28.612 28.738 -0.012 0.000 0.907 549 Q HN 0.282 nan 8.270 nan 0.000 0.433 550 C N 0.260 119.360 119.300 -0.333 0.000 2.425 550 C HA -0.015 4.448 4.460 0.005 0.000 0.277 550 C C 2.826 177.764 174.990 -0.086 0.000 1.280 550 C CA 0.796 59.657 59.018 -0.261 0.000 1.744 550 C CB -1.202 26.330 27.740 -0.348 0.000 1.989 550 C HN 0.729 nan 8.230 nan 0.000 0.491 551 A N 0.358 123.153 122.820 -0.042 0.000 1.897 551 A HA -0.058 4.265 4.320 0.005 0.000 0.215 551 A C 2.007 179.556 177.584 -0.059 0.000 1.181 551 A CA 1.323 53.347 52.037 -0.022 0.000 0.620 551 A CB -0.534 18.462 19.000 -0.007 0.000 0.821 551 A HN 0.569 nan 8.150 nan 0.000 0.443 552 I N -0.729 119.810 120.570 -0.053 0.000 2.163 552 I HA -0.294 3.879 4.170 0.005 0.000 0.243 552 I C 2.790 178.897 176.117 -0.016 0.000 1.085 552 I CA 1.522 62.806 61.300 -0.027 0.000 1.347 552 I CB -0.333 37.665 38.000 -0.003 0.000 1.044 552 I HN 0.304 nan 8.210 nan 0.000 0.408 553 R N 0.055 120.540 120.500 -0.025 0.000 2.092 553 R HA -0.155 4.188 4.340 0.005 0.000 0.231 553 R C 2.248 178.531 176.300 -0.028 0.000 1.119 553 R CA 1.061 57.153 56.100 -0.015 0.000 0.970 553 R CB -0.437 29.854 30.300 -0.017 0.000 0.864 553 R HN 0.233 nan 8.270 nan 0.000 0.440 554 L N 0.908 122.095 121.223 -0.060 0.000 2.027 554 L HA -0.063 4.280 4.340 0.005 0.000 0.206 554 L C 2.247 179.087 176.870 -0.050 0.000 1.074 554 L CA 1.931 56.719 54.840 -0.087 0.000 0.745 554 L CB -0.750 41.222 42.059 -0.145 0.000 0.898 554 L HN 0.117 nan 8.230 nan 0.000 0.433 555 A N -0.391 122.398 122.820 -0.052 0.000 1.883 555 A HA -0.275 4.048 4.320 0.005 0.000 0.217 555 A C 2.351 179.982 177.584 0.079 0.000 1.186 555 A CA 2.215 54.248 52.037 -0.005 0.000 0.624 555 A CB -0.617 18.357 19.000 -0.043 0.000 0.822 555 A HN 0.522 nan 8.150 nan 0.000 0.444 556 K N -0.879 119.552 120.400 0.051 0.000 2.103 556 K HA -0.133 4.190 4.320 0.005 0.000 0.207 556 K C 2.206 178.838 176.600 0.053 0.000 1.048 556 K CA 1.825 58.149 56.287 0.061 0.000 0.930 556 K CB -0.325 32.205 32.500 0.050 0.000 0.716 556 K HN 0.758 nan 8.250 nan 0.000 0.444 557 T N -1.485 113.090 114.554 0.034 0.000 3.043 557 T HA -0.023 4.330 4.350 0.005 0.000 0.263 557 T C 1.813 176.536 174.700 0.038 0.000 1.094 557 T CA 0.736 62.852 62.100 0.028 0.000 1.127 557 T CB -0.153 68.720 68.868 0.007 0.000 0.905 557 T HN 0.069 nan 8.240 nan 0.000 0.490 558 V N -1.642 118.305 119.914 0.055 0.000 3.623 558 V HA 0.552 4.675 4.120 0.005 0.000 0.271 558 V C 1.711 177.861 176.094 0.095 0.000 1.248 558 V CA 0.064 62.411 62.300 0.079 0.000 1.156 558 V CB -1.348 30.537 31.823 0.102 0.000 0.870 558 V HN 0.754 nan 8.190 nan 0.000 0.453 559 G N -0.534 108.319 108.800 0.089 0.000 2.212 559 G HA2 -0.340 3.622 3.960 0.005 0.000 0.255 559 G HA3 -0.340 3.622 3.960 0.005 0.000 0.255 559 G C -0.240 174.698 174.900 0.063 0.000 1.062 559 G CA 0.275 45.414 45.100 0.064 0.000 0.815 559 G HN 0.793 nan 8.290 nan 0.000 0.497 560 Y N -0.242 120.058 120.300 0.001 0.000 2.497 560 Y HA 0.421 4.974 4.550 0.005 0.000 0.334 560 Y C 0.655 176.544 175.900 -0.018 0.000 1.199 560 Y CA 0.404 58.501 58.100 -0.005 0.000 1.425 560 Y CB 0.912 39.367 38.460 -0.007 0.000 1.291 560 Y HN 0.236 nan 8.280 nan 0.000 0.562 561 V N 5.287 124.863 119.914 -0.564 0.000 2.876 561 V HA 0.603 4.725 4.120 0.005 0.000 0.312 561 V C 0.010 175.857 176.094 -0.412 0.000 1.085 561 V CA -0.259 61.846 62.300 -0.326 0.000 0.945 561 V CB 1.342 33.018 31.823 -0.244 0.000 1.017 561 V HN 1.057 nan 8.190 nan 0.000 0.428 562 S N 1.786 117.399 115.700 -0.144 0.000 3.795 562 S HA -0.026 4.447 4.470 0.005 0.000 0.634 562 S C 0.077 174.733 174.600 0.092 0.000 2.115 562 S CA 0.400 58.550 58.200 -0.083 0.000 2.496 562 S CB -1.256 61.833 63.200 -0.185 0.000 0.325 562 S HN 2.483 nan 8.310 nan 0.000 1.601 563 A N 0.925 123.793 122.820 0.080 0.000 2.331 563 A HA 0.744 5.067 4.320 0.005 0.000 0.283 563 A C 0.683 178.425 177.584 0.264 0.000 1.142 563 A CA 0.610 52.724 52.037 0.128 0.000 0.812 563 A CB 0.359 19.382 19.000 0.039 0.000 1.074 563 A HN 1.990 nan 8.150 nan 0.000 0.497 564 G N -0.193 108.685 108.800 0.131 0.000 2.684 564 G HA2 0.592 4.554 3.960 0.005 0.000 0.290 564 G HA3 0.592 4.554 3.960 0.005 0.000 0.290 564 G C -1.099 173.729 174.900 -0.121 0.000 1.425 564 G CA -0.376 44.692 45.100 -0.053 0.000 0.822 564 G HN 0.711 nan 8.290 nan 0.000 0.482 565 T N 0.436 114.913 114.554 -0.129 0.000 2.841 565 T HA 0.498 4.851 4.350 0.005 0.000 0.285 565 T C -0.364 174.248 174.700 -0.147 0.000 0.991 565 T CA -0.285 61.759 62.100 -0.094 0.000 0.966 565 T CB 1.653 70.498 68.868 -0.039 0.000 0.962 565 T HN 0.415 nan 8.240 nan 0.000 0.438 566 V N 3.693 123.518 119.914 -0.149 0.000 2.406 566 V HA 0.342 4.464 4.120 0.005 0.000 0.272 566 V C 0.415 176.306 176.094 -0.338 0.000 1.043 566 V CA -0.615 61.538 62.300 -0.245 0.000 0.915 566 V CB 1.063 32.748 31.823 -0.229 0.000 0.988 566 V HN 0.832 nan 8.190 nan 0.000 0.466 567 E N 4.107 124.055 120.200 -0.420 0.000 2.197 567 E HA 0.505 4.858 4.350 0.005 0.000 0.281 567 E C -1.630 174.668 176.600 -0.502 0.000 0.995 567 E CA -0.420 55.788 56.400 -0.320 0.000 0.808 567 E CB 0.973 30.544 29.700 -0.215 0.000 1.093 567 E HN 0.622 nan 8.360 nan 0.000 0.394 568 Y N 2.528 122.801 120.300 -0.045 0.000 2.536 568 Y HA 0.365 4.918 4.550 0.005 0.000 0.347 568 Y C -0.570 175.325 175.900 -0.009 0.000 1.000 568 Y CA -1.308 56.807 58.100 0.025 0.000 1.051 568 Y CB 1.242 39.791 38.460 0.148 0.000 1.259 568 Y HN 0.356 nan 8.280 nan 0.000 0.468 569 L N 2.711 124.073 121.223 0.231 0.000 2.275 569 L HA 0.270 4.612 4.340 0.005 0.000 0.288 569 L C -1.128 175.956 176.870 0.358 0.000 1.046 569 L CA -0.913 54.015 54.840 0.147 0.000 0.805 569 L CB 0.389 42.508 42.059 0.099 0.000 1.193 569 L HN 0.604 nan 8.230 nan 0.000 0.426 570 Y N 3.293 123.704 120.300 0.186 0.000 2.345 570 Y HA 0.430 4.983 4.550 0.005 0.000 0.331 570 Y C 0.427 176.430 175.900 0.172 0.000 0.959 570 Y CA -0.822 57.397 58.100 0.199 0.000 1.204 570 Y CB 1.444 40.013 38.460 0.182 0.000 1.135 570 Y HN 0.702 nan 8.280 nan 0.000 0.477 571 S N 3.342 118.894 115.700 -0.247 0.000 2.669 571 S HA 0.222 4.695 4.470 0.005 0.000 0.270 571 S C 0.696 175.093 174.600 -0.339 0.000 1.225 571 S CA -0.433 57.664 58.200 -0.171 0.000 0.991 571 S CB 1.413 64.585 63.200 -0.047 0.000 0.987 571 S HN 0.821 nan 8.310 nan 0.000 0.552 572 Q N 0.473 120.200 119.800 -0.121 0.000 2.124 572 Q HA -0.117 4.226 4.340 0.005 0.000 0.202 572 Q C 0.942 176.882 176.000 -0.100 0.000 0.977 572 Q CA 1.596 57.352 55.803 -0.079 0.000 0.850 572 Q CB -0.433 28.311 28.738 0.010 0.000 0.901 572 Q HN 0.687 nan 8.270 nan 0.000 0.429 573 D N -0.357 119.991 120.400 -0.086 0.000 2.263 573 D HA -0.052 4.591 4.640 0.005 0.000 0.208 573 D C 1.214 177.464 176.300 -0.084 0.000 0.971 573 D CA 1.517 55.484 54.000 -0.055 0.000 0.867 573 D CB 0.045 40.830 40.800 -0.025 0.000 0.929 573 D HN 0.519 nan 8.370 nan 0.000 0.492 574 G N -0.893 107.772 108.800 -0.224 0.000 2.205 574 G HA2 -0.191 3.772 3.960 0.005 0.000 0.180 574 G HA3 -0.191 3.772 3.960 0.005 0.000 0.180 574 G C 0.244 175.080 174.900 -0.106 0.000 1.004 574 G CA 0.069 45.048 45.100 -0.202 0.000 0.670 574 G HN 0.261 nan 8.290 nan 0.000 0.496 575 S N 0.522 116.136 115.700 -0.144 0.000 2.584 575 S HA 0.734 5.207 4.470 0.005 0.000 0.273 575 S C -0.225 174.353 174.600 -0.036 0.000 1.311 575 S CA 0.043 58.186 58.200 -0.096 0.000 1.034 575 S CB 0.804 63.930 63.200 -0.123 0.000 0.939 575 S HN 1.106 nan 8.310 nan 0.000 0.513 576 F N 0.093 119.938 119.950 -0.176 0.000 2.563 576 F HA 0.807 5.336 4.527 0.004 0.000 0.316 576 F C -0.709 174.908 175.800 -0.304 0.000 1.076 576 F CA -1.038 56.932 58.000 -0.049 0.000 0.921 576 F CB 1.019 40.069 39.000 0.082 0.000 1.209 576 F HN 0.533 nan 8.300 nan 0.000 0.462 577 H N 2.210 121.417 119.070 0.229 0.000 2.771 577 H HA 0.325 4.884 4.556 0.005 0.000 0.361 577 H C -1.423 174.136 175.328 0.386 0.000 1.108 577 H CA -0.853 55.288 56.048 0.156 0.000 1.201 577 H CB 1.948 31.751 29.762 0.068 0.000 1.681 577 H HN 0.835 nan 8.280 nan 0.000 0.534 578 F N 3.298 123.446 119.950 0.329 0.000 2.607 578 F HA 0.011 4.541 4.527 0.005 0.000 0.374 578 F C 0.037 175.828 175.800 -0.014 0.000 1.104 578 F CA 0.367 58.431 58.000 0.107 0.000 1.296 578 F CB 0.423 39.438 39.000 0.025 0.000 1.085 578 F HN 0.494 nan 8.300 nan 0.000 0.584 579 L N 3.549 124.226 121.223 -0.911 0.000 2.541 579 L HA 0.297 4.640 4.340 0.005 0.000 0.187 579 L C -0.414 175.734 176.870 -1.204 0.000 1.098 579 L CA 0.370 54.749 54.840 -0.769 0.000 0.846 579 L CB 0.149 41.937 42.059 -0.453 0.000 1.151 579 L HN 0.846 nan 8.230 nan 0.000 0.492 580 E N -0.906 118.478 120.200 -1.359 0.000 2.417 580 E HA 0.217 4.570 4.350 0.005 0.000 0.280 580 E C -1.659 174.662 176.600 -0.465 0.000 1.112 580 E CA -0.832 55.044 56.400 -0.873 0.000 0.863 580 E CB 1.292 30.769 29.700 -0.371 0.000 1.346 580 E HN -0.132 nan 8.360 nan 0.000 0.443 581 L N 2.553 123.710 121.223 -0.110 0.000 2.262 581 L HA 0.442 4.785 4.340 0.005 0.000 0.288 581 L C -1.146 175.677 176.870 -0.078 0.000 1.035 581 L CA -0.608 54.182 54.840 -0.083 0.000 0.820 581 L CB 0.472 42.512 42.059 -0.032 0.000 1.204 581 L HN 0.559 nan 8.230 nan 0.000 0.424 582 N N 7.836 126.481 118.700 -0.090 0.000 2.401 582 N HA 0.252 4.995 4.740 0.005 0.000 0.255 582 N C -2.082 173.430 175.510 0.005 0.000 1.110 582 N CA -1.227 51.800 53.050 -0.037 0.000 0.949 582 N CB 1.023 39.490 38.487 -0.033 0.000 1.110 582 N HN 0.404 nan 8.380 nan 0.000 0.490 583 P HA 0.079 nan 4.420 nan 0.000 0.243 583 P C -0.492 176.916 177.300 0.179 0.000 1.668 583 P CA 0.128 63.366 63.100 0.229 0.000 0.898 583 P CB -0.063 31.759 31.700 0.203 0.000 1.637 584 R N -1.615 118.954 120.500 0.115 0.000 2.690 584 R HA 0.497 4.840 4.340 0.005 0.000 0.269 584 R C -1.430 174.905 176.300 0.057 0.000 1.037 584 R CA -1.259 54.871 56.100 0.049 0.000 0.877 584 R CB 0.140 30.460 30.300 0.034 0.000 1.255 584 R HN -0.176 nan 8.270 nan 0.000 0.467 585 L N 1.288 122.539 121.223 0.046 0.000 2.461 585 L HA 0.228 4.571 4.340 0.005 0.000 0.272 585 L C -0.333 176.643 176.870 0.176 0.000 1.197 585 L CA 0.694 55.592 54.840 0.097 0.000 0.836 585 L CB 0.869 42.993 42.059 0.110 0.000 1.105 585 L HN 0.665 nan 8.230 nan 0.000 0.477 586 Q N 1.216 121.047 119.800 0.052 0.000 2.241 586 Q HA 0.283 4.626 4.340 0.005 0.000 0.262 586 Q C 0.587 176.248 176.000 -0.566 0.000 1.014 586 Q CA -0.428 55.263 55.803 -0.187 0.000 0.885 586 Q CB 1.879 30.541 28.738 -0.127 0.000 1.311 586 Q HN 0.569 nan 8.270 nan 0.000 0.461 587 V N 1.445 120.632 119.914 -1.211 0.000 2.594 587 V HA -0.217 3.906 4.120 0.005 0.000 0.253 587 V C 0.656 176.439 176.094 -0.518 0.000 1.069 587 V CA 2.062 63.545 62.300 -1.361 0.000 1.082 587 V CB -0.056 31.150 31.823 -1.029 0.000 0.680 587 V HN 0.753 nan 8.190 nan 0.000 0.469 588 E N -0.206 119.804 120.200 -0.316 0.000 2.502 588 E HA -0.081 4.272 4.350 0.005 0.000 0.194 588 E C 1.843 178.436 176.600 -0.012 0.000 1.062 588 E CA 0.610 56.977 56.400 -0.054 0.000 0.867 588 E CB -0.379 29.299 29.700 -0.037 0.000 0.888 588 E HN 0.928 nan 8.360 nan 0.000 0.510 589 H N -0.835 118.188 119.070 -0.077 0.000 2.492 589 H HA -0.022 4.537 4.556 0.005 0.000 0.296 589 H C -1.038 174.259 175.328 -0.051 0.000 1.095 589 H CA 0.713 56.740 56.048 -0.035 0.000 1.281 589 H CB -1.265 28.488 29.762 -0.014 0.000 1.374 589 H HN 0.164 nan 8.280 nan 0.000 0.545 590 P HA -0.039 nan 4.420 nan 0.000 0.220 590 P C 1.631 178.812 177.300 -0.199 0.000 1.148 590 P CA 1.142 63.938 63.100 -0.506 0.000 0.803 590 P CB -0.181 30.918 31.700 -1.001 0.000 0.782 591 C N -1.018 118.284 119.300 0.002 0.000 2.367 591 C HA -0.176 4.286 4.460 0.005 0.000 0.276 591 C C 2.670 177.699 174.990 0.065 0.000 1.195 591 C CA 1.943 61.034 59.018 0.122 0.000 1.756 591 C CB -1.984 25.849 27.740 0.155 0.000 2.046 591 C HN 0.277 nan 8.230 nan 0.000 0.453 592 T N 0.389 114.986 114.554 0.071 0.000 2.788 592 T HA -0.178 4.175 4.350 0.005 0.000 0.268 592 T C 1.636 176.391 174.700 0.091 0.000 1.044 592 T CA 1.538 63.698 62.100 0.101 0.000 1.139 592 T CB -0.364 68.581 68.868 0.128 0.000 0.867 592 T HN 0.655 nan 8.240 nan 0.000 0.454 593 E N 0.224 120.455 120.200 0.052 0.000 2.110 593 E HA -0.112 4.240 4.350 0.005 0.000 0.193 593 E C 2.098 178.692 176.600 -0.009 0.000 0.988 593 E CA 0.982 57.397 56.400 0.026 0.000 0.804 593 E CB -0.170 29.526 29.700 -0.007 0.000 0.745 593 E HN 0.300 nan 8.360 nan 0.000 0.458 594 M N 0.981 120.567 119.600 -0.023 0.000 2.123 594 M HA -0.064 4.419 4.480 0.005 0.000 0.263 594 M C 2.098 178.390 176.300 -0.014 0.000 1.069 594 M CA 1.396 56.665 55.300 -0.051 0.000 1.133 594 M CB -0.114 32.485 32.600 -0.002 0.000 1.356 594 M HN 0.164 nan 8.290 nan 0.000 0.415 595 I N -2.369 118.231 120.570 0.051 0.000 2.928 595 I HA 0.181 4.353 4.170 0.005 0.000 0.266 595 I C 1.695 177.835 176.117 0.037 0.000 1.234 595 I CA 1.038 62.359 61.300 0.035 0.000 1.483 595 I CB -0.692 37.261 38.000 -0.078 0.000 1.097 595 I HN 0.208 nan 8.210 nan 0.000 0.455 596 A N 0.029 122.920 122.820 0.118 0.000 2.303 596 A HA 0.065 4.388 4.320 0.005 0.000 0.217 596 A C 0.889 178.537 177.584 0.106 0.000 1.205 596 A CA 0.134 52.300 52.037 0.216 0.000 0.875 596 A CB -0.124 19.039 19.000 0.272 0.000 0.910 596 A HN 0.448 nan 8.150 nan 0.000 0.501 597 D N -0.028 120.393 120.400 0.036 0.000 2.697 597 D HA -0.127 4.515 4.640 0.005 0.000 0.235 597 D C -0.785 175.521 176.300 0.011 0.000 1.167 597 D CA 0.864 54.861 54.000 -0.004 0.000 0.656 597 D CB -1.114 39.675 40.800 -0.018 0.000 1.025 597 D HN 0.162 nan 8.370 nan 0.000 0.419 598 V N 2.019 121.945 119.914 0.020 0.000 2.487 598 V HA 0.222 4.345 4.120 0.005 0.000 0.298 598 V C 0.615 176.708 176.094 -0.001 0.000 1.028 598 V CA -1.054 61.253 62.300 0.012 0.000 0.860 598 V CB 1.864 33.702 31.823 0.024 0.000 0.991 598 V HN 0.189 nan 8.190 nan 0.000 0.427 599 N N 4.541 123.229 118.700 -0.019 0.000 2.402 599 N HA 0.203 4.946 4.740 0.005 0.000 0.259 599 N C 0.744 176.220 175.510 -0.058 0.000 1.167 599 N CA 0.171 53.202 53.050 -0.031 0.000 0.949 599 N CB 0.923 39.393 38.487 -0.028 0.000 1.212 599 N HN 0.691 nan 8.380 nan 0.000 0.493 600 L N 4.987 126.198 121.223 -0.021 0.000 2.044 600 L HA 0.002 4.345 4.340 0.005 0.000 0.205 600 L C -0.658 176.158 176.870 -0.089 0.000 1.075 600 L CA 0.933 55.745 54.840 -0.047 0.000 0.747 600 L CB -0.916 41.130 42.059 -0.020 0.000 0.903 600 L HN 0.420 nan 8.230 nan 0.000 0.435 601 P HA -0.173 nan 4.420 nan 0.000 0.215 601 P C 1.416 178.601 177.300 -0.192 0.000 1.153 601 P CA 1.727 64.749 63.100 -0.130 0.000 0.853 601 P CB -0.014 31.547 31.700 -0.233 0.000 0.788 602 A N 0.019 122.698 122.820 -0.236 0.000 1.933 602 A HA -0.134 4.189 4.320 0.005 0.000 0.218 602 A C 2.318 179.579 177.584 -0.538 0.000 1.175 602 A CA 2.118 53.874 52.037 -0.468 0.000 0.628 602 A CB -1.598 17.107 19.000 -0.492 0.000 0.814 602 A HN 0.200 nan 8.150 nan 0.000 0.444 603 A N -0.706 121.921 122.820 -0.322 0.000 1.933 603 A HA -0.197 4.126 4.320 0.005 0.000 0.218 603 A C 2.119 179.582 177.584 -0.201 0.000 1.175 603 A CA 1.607 53.495 52.037 -0.248 0.000 0.628 603 A CB -0.531 18.382 19.000 -0.146 0.000 0.814 603 A HN 0.662 nan 8.150 nan 0.000 0.444 604 Q N -1.081 118.626 119.800 -0.154 0.000 2.050 604 Q HA -0.160 4.183 4.340 0.005 0.000 0.202 604 Q C 2.114 178.038 176.000 -0.127 0.000 0.980 604 Q CA 1.437 57.177 55.803 -0.105 0.000 0.840 604 Q CB -0.376 28.350 28.738 -0.020 0.000 0.898 604 Q HN 0.577 nan 8.270 nan 0.000 0.424 605 L N 1.120 122.236 121.223 -0.179 0.000 2.012 605 L HA -0.248 4.095 4.340 0.005 0.000 0.210 605 L C 2.158 178.914 176.870 -0.190 0.000 1.073 605 L CA 1.901 56.632 54.840 -0.182 0.000 0.748 605 L CB -0.528 41.377 42.059 -0.256 0.000 0.891 605 L HN 0.183 nan 8.230 nan 0.000 0.431 606 Q N -0.668 118.938 119.800 -0.323 0.000 2.096 606 Q HA -0.214 4.129 4.340 0.005 0.000 0.204 606 Q C 2.321 178.316 176.000 -0.008 0.000 0.982 606 Q CA 2.197 57.908 55.803 -0.154 0.000 0.850 606 Q CB -0.243 28.351 28.738 -0.240 0.000 0.901 606 Q HN 0.592 nan 8.270 nan 0.000 0.422 607 I N 0.246 120.780 120.570 -0.061 0.000 2.315 607 I HA -0.242 3.931 4.170 0.005 0.000 0.248 607 I C 2.219 178.313 176.117 -0.039 0.000 1.117 607 I CA 0.827 62.105 61.300 -0.037 0.000 1.404 607 I CB -0.241 37.718 38.000 -0.068 0.000 1.071 607 I HN 0.155 nan 8.210 nan 0.000 0.419 608 A N 0.108 122.899 122.820 -0.048 0.000 2.121 608 A HA -0.114 4.209 4.320 0.005 0.000 0.218 608 A C 2.229 179.821 177.584 0.013 0.000 1.154 608 A CA 1.124 53.142 52.037 -0.032 0.000 0.679 608 A CB -0.456 18.524 19.000 -0.034 0.000 0.795 608 A HN 0.380 nan 8.150 nan 0.000 0.458 609 M N -1.511 118.119 119.600 0.051 0.000 2.556 609 M HA 0.138 4.621 4.480 0.005 0.000 0.245 609 M C 1.318 177.688 176.300 0.116 0.000 1.128 609 M CA 0.860 56.226 55.300 0.110 0.000 1.069 609 M CB 0.210 32.935 32.600 0.209 0.000 1.469 609 M HN 0.632 nan 8.290 nan 0.000 0.494 610 G N 0.882 109.735 108.800 0.088 0.000 2.131 610 G HA2 -0.178 3.785 3.960 0.005 0.000 0.223 610 G HA3 -0.178 3.785 3.960 0.005 0.000 0.223 610 G C -0.055 175.003 174.900 0.264 0.000 0.990 610 G CA -0.381 44.798 45.100 0.132 0.000 0.671 610 G HN 0.285 nan 8.290 nan 0.000 0.521 611 V N 2.789 122.817 119.914 0.190 0.000 2.555 611 V HA 0.429 4.552 4.120 0.005 0.000 0.286 611 V C -0.969 175.246 176.094 0.201 0.000 1.044 611 V CA -1.007 61.398 62.300 0.176 0.000 1.026 611 V CB 1.268 33.191 31.823 0.167 0.000 0.981 611 V HN 0.276 nan 8.190 nan 0.000 0.480 612 P HA 0.253 nan 4.420 nan 0.000 0.276 612 P C 0.959 178.242 177.300 -0.028 0.000 1.244 612 P CA -0.437 62.740 63.100 0.128 0.000 0.801 612 P CB 1.235 32.849 31.700 -0.143 0.000 1.006 613 L N 1.104 122.377 121.223 0.083 0.000 2.079 613 L HA -0.198 4.145 4.340 0.005 0.000 0.210 613 L C 2.463 179.418 176.870 0.141 0.000 1.081 613 L CA 1.522 56.399 54.840 0.061 0.000 0.752 613 L CB -1.100 40.948 42.059 -0.018 0.000 0.896 613 L HN 0.609 nan 8.230 nan 0.000 0.433 614 H N -1.025 118.199 119.070 0.257 0.000 2.555 614 H HA 0.060 4.619 4.556 0.004 0.000 0.269 614 H C 1.353 176.762 175.328 0.135 0.000 0.988 614 H CA 0.130 56.310 56.048 0.219 0.000 1.178 614 H CB -0.036 29.785 29.762 0.098 0.000 1.373 614 H HN 0.257 nan 8.280 nan 0.000 0.588 615 R N 0.894 121.298 120.500 -0.160 0.000 2.334 615 R HA 0.280 4.623 4.340 0.005 0.000 0.216 615 R C 0.444 176.865 176.300 0.202 0.000 0.905 615 R CA -0.253 55.867 56.100 0.034 0.000 1.064 615 R CB 0.344 30.637 30.300 -0.010 0.000 1.046 615 R HN 0.284 nan 8.270 nan 0.000 0.508 616 L N 2.334 123.627 121.223 0.118 0.000 2.433 616 L HA 0.109 4.452 4.340 0.005 0.000 0.275 616 L C 1.924 178.845 176.870 0.085 0.000 1.128 616 L CA 0.005 54.907 54.840 0.103 0.000 0.875 616 L CB 0.746 42.818 42.059 0.023 0.000 1.171 616 L HN 0.007 nan 8.230 nan 0.000 0.463 617 K N 2.329 122.776 120.400 0.079 0.000 2.097 617 K HA -0.185 4.138 4.320 0.005 0.000 0.206 617 K C 0.855 177.410 176.600 -0.075 0.000 1.049 617 K CA 1.586 57.824 56.287 -0.082 0.000 0.933 617 K CB 0.269 32.623 32.500 -0.244 0.000 0.717 617 K HN 0.649 nan 8.250 nan 0.000 0.442 618 D N 1.001 121.389 120.400 -0.019 0.000 2.144 618 D HA -0.117 4.526 4.640 0.005 0.000 0.200 618 D C 1.964 178.291 176.300 0.045 0.000 0.978 618 D CA 0.683 54.682 54.000 -0.001 0.000 0.833 618 D CB -0.028 40.772 40.800 0.001 0.000 0.961 618 D HN 0.191 nan 8.370 nan 0.000 0.470 619 I N 1.190 121.794 120.570 0.057 0.000 2.226 619 I HA -0.195 3.978 4.170 0.005 0.000 0.245 619 I C 2.302 178.558 176.117 0.231 0.000 1.100 619 I CA 1.074 62.451 61.300 0.128 0.000 1.374 619 I CB -0.807 37.222 38.000 0.048 0.000 1.057 619 I HN 0.031 nan 8.210 nan 0.000 0.413 620 R N 0.364 120.952 120.500 0.146 0.000 2.066 620 R HA -0.099 4.244 4.340 0.005 0.000 0.232 620 R C 2.390 178.765 176.300 0.126 0.000 1.131 620 R CA 1.073 57.260 56.100 0.144 0.000 0.955 620 R CB -0.492 29.839 30.300 0.053 0.000 0.851 620 R HN 0.314 nan 8.270 nan 0.000 0.432 621 L N 0.727 121.976 121.223 0.043 0.000 2.042 621 L HA -0.208 4.135 4.340 0.005 0.000 0.210 621 L C 2.518 179.430 176.870 0.070 0.000 1.076 621 L CA 0.785 55.640 54.840 0.025 0.000 0.749 621 L CB -0.543 41.499 42.059 -0.028 0.000 0.893 621 L HN 0.183 nan 8.230 nan 0.000 0.432 622 L N -0.894 120.394 121.223 0.108 0.000 2.079 622 L HA -0.242 4.101 4.340 0.005 0.000 0.210 622 L C 1.787 178.655 176.870 -0.002 0.000 1.081 622 L CA 1.851 56.741 54.840 0.082 0.000 0.752 622 L CB -0.554 41.580 42.059 0.126 0.000 0.896 622 L HN 0.142 nan 8.230 nan 0.000 0.433 623 Y N 0.159 120.507 120.300 0.081 0.000 2.495 623 Y HA 0.366 4.920 4.550 0.006 0.000 0.293 623 Y C 1.748 177.681 175.900 0.056 0.000 1.186 623 Y CA 0.167 58.319 58.100 0.087 0.000 1.266 623 Y CB -0.307 38.232 38.460 0.132 0.000 1.101 623 Y HN 0.297 nan 8.280 nan 0.000 0.517 624 G N -0.124 108.736 108.800 0.100 0.000 2.166 624 G HA2 -0.266 3.697 3.960 0.005 0.000 0.260 624 G HA3 -0.266 3.697 3.960 0.005 0.000 0.260 624 G C 0.249 175.193 174.900 0.073 0.000 0.986 624 G CA 0.226 45.365 45.100 0.067 0.000 0.683 624 G HN 0.274 nan 8.290 nan 0.000 0.527 625 E N 0.348 120.606 120.200 0.096 0.000 2.292 625 E HA 0.540 4.893 4.350 0.005 0.000 0.258 625 E C 0.921 177.537 176.600 0.028 0.000 1.115 625 E CA 0.157 56.596 56.400 0.066 0.000 0.929 625 E CB 1.096 30.845 29.700 0.081 0.000 1.161 625 E HN 0.555 nan 8.360 nan 0.000 0.453 626 S N 0.510 116.221 115.700 0.018 0.000 2.580 626 S HA 0.159 4.631 4.470 0.005 0.000 0.274 626 S C -1.728 172.819 174.600 -0.089 0.000 1.329 626 S CA -1.055 57.138 58.200 -0.013 0.000 1.036 626 S CB 1.165 64.385 63.200 0.034 0.000 0.919 626 S HN 0.215 nan 8.310 nan 0.000 0.515 627 P HA -0.051 nan 4.420 nan 0.000 0.217 627 P C 0.251 177.175 177.300 -0.627 0.000 1.150 627 P CA 1.423 64.150 63.100 -0.622 0.000 0.832 627 P CB -0.139 30.929 31.700 -1.053 0.000 0.787 628 W N -0.109 121.253 121.300 0.103 0.000 3.005 628 W HA 0.441 5.103 4.660 0.004 0.000 0.374 628 W C 1.251 177.768 176.519 -0.003 0.000 1.076 628 W CA -0.559 56.815 57.345 0.048 0.000 1.794 628 W CB -0.320 29.212 29.460 0.120 0.000 1.113 628 W HN -0.143 nan 8.180 nan 0.000 0.584 629 G N 1.143 110.031 108.800 0.147 0.000 2.647 629 G HA2 0.178 4.141 3.960 0.005 0.000 0.234 629 G HA3 0.178 4.141 3.960 0.005 0.000 0.234 629 G C 0.692 175.637 174.900 0.075 0.000 1.252 629 G CA 0.539 45.697 45.100 0.098 0.000 0.846 629 G HN 0.385 nan 8.290 nan 0.000 0.589 630 V N -1.734 118.215 119.914 0.058 0.000 3.432 630 V HA 0.319 4.442 4.120 0.005 0.000 0.298 630 V C 0.968 177.121 176.094 0.098 0.000 1.464 630 V CA 0.541 62.880 62.300 0.065 0.000 1.046 630 V CB -0.170 31.658 31.823 0.007 0.000 0.887 630 V HN 0.717 nan 8.190 nan 0.000 0.441 631 T N 3.203 117.785 114.554 0.047 0.000 2.919 631 T HA 0.461 4.814 4.350 0.005 0.000 0.302 631 T C -2.282 172.346 174.700 -0.119 0.000 1.031 631 T CA -0.791 61.289 62.100 -0.034 0.000 1.127 631 T CB 0.996 69.841 68.868 -0.039 0.000 0.952 631 T HN 0.427 nan 8.240 nan 0.000 0.540 632 P HA 0.417 nan 4.420 nan 0.000 0.274 632 P C -0.781 176.272 177.300 -0.413 0.000 1.246 632 P CA -0.266 62.471 63.100 -0.605 0.000 0.795 632 P CB 0.457 31.802 31.700 -0.593 0.000 1.006 633 I N -0.091 120.125 120.570 -0.590 0.000 2.545 633 I HA 0.192 4.365 4.170 0.005 0.000 0.292 633 I C -0.246 175.268 176.117 -1.005 0.000 1.040 633 I CA -0.778 60.083 61.300 -0.732 0.000 1.068 633 I CB 2.068 39.544 38.000 -0.872 0.000 1.251 633 I HN 0.117 nan 8.210 nan 0.000 0.424 634 S N 5.119 120.460 115.700 -0.598 0.000 2.414 634 S HA 0.294 4.767 4.470 0.005 0.000 0.290 634 S C 0.547 174.916 174.600 -0.386 0.000 1.160 634 S CA -0.319 57.632 58.200 -0.415 0.000 1.069 634 S CB -0.002 63.097 63.200 -0.168 0.000 1.012 634 S HN 0.443 nan 8.310 nan 0.000 0.510 635 F N 1.142 121.022 119.950 -0.116 0.000 2.317 635 F HA 0.169 4.699 4.527 0.004 0.000 0.290 635 F C 1.594 177.395 175.800 0.002 0.000 1.075 635 F CA -0.181 57.750 58.000 -0.115 0.000 1.380 635 F CB 0.243 39.157 39.000 -0.143 0.000 1.093 635 F HN 0.416 nan 8.300 nan 0.000 0.524 636 E N 1.466 121.769 120.200 0.172 0.000 2.257 636 E HA 0.004 4.357 4.350 0.005 0.000 0.278 636 E C 0.062 176.716 176.600 0.090 0.000 1.049 636 E CA -0.014 56.455 56.400 0.114 0.000 0.876 636 E CB 0.594 30.344 29.700 0.083 0.000 1.035 636 E HN 0.036 nan 8.360 nan 0.000 0.419 637 T N 5.406 120.017 114.554 0.095 0.000 2.835 637 T HA -0.112 4.241 4.350 0.005 0.000 0.469 637 T C -2.284 172.470 174.700 0.090 0.000 0.780 637 T CA -0.176 61.978 62.100 0.090 0.000 2.422 637 T CB -0.578 68.336 68.868 0.075 0.000 1.640 637 T HN 0.394 nan 8.240 nan 0.000 0.525 638 P HA 0.331 nan 4.420 nan 0.000 0.274 638 P C 0.802 178.157 177.300 0.092 0.000 1.246 638 P CA -0.455 62.728 63.100 0.138 0.000 0.795 638 P CB 0.870 32.728 31.700 0.264 0.000 1.006 639 S N 0.025 115.770 115.700 0.074 0.000 2.348 639 S HA -0.009 4.464 4.470 0.005 0.000 0.219 639 S C 0.775 175.405 174.600 0.050 0.000 1.033 639 S CA 0.834 59.065 58.200 0.051 0.000 0.974 639 S CB -0.349 62.873 63.200 0.037 0.000 0.868 639 S HN 0.555 nan 8.310 nan 0.000 0.459 640 N N 2.558 121.288 118.700 0.051 0.000 2.936 640 N HA 0.342 5.085 4.740 0.005 0.000 0.243 640 N C -3.068 172.457 175.510 0.025 0.000 1.149 640 N CA -1.001 52.072 53.050 0.038 0.000 0.914 640 N CB 0.843 39.348 38.487 0.030 0.000 1.179 640 N HN 0.181 nan 8.380 nan 0.000 0.502 641 P HA 0.102 nan 4.420 nan 0.000 0.264 641 P C -2.236 175.033 177.300 -0.051 0.000 1.183 641 P CA -0.412 62.684 63.100 -0.006 0.000 0.763 641 P CB -0.129 31.598 31.700 0.045 0.000 0.807 642 P HA 0.006 nan 4.420 nan 0.000 0.267 642 P C -0.772 176.639 177.300 0.186 0.000 1.201 642 P CA 0.286 63.317 63.100 -0.114 0.000 0.775 642 P CB 0.268 31.768 31.700 -0.333 0.000 0.854 643 L N 1.594 122.924 121.223 0.178 0.000 2.295 643 L HA 0.464 4.807 4.340 0.005 0.000 0.285 643 L C 0.654 177.528 176.870 0.007 0.000 1.035 643 L CA -1.223 53.696 54.840 0.131 0.000 0.806 643 L CB 0.312 42.394 42.059 0.038 0.000 1.214 643 L HN 0.426 nan 8.230 nan 0.000 0.426 644 A N 4.359 126.894 122.820 -0.475 0.000 2.540 644 A HA 0.135 4.458 4.320 0.005 0.000 0.239 644 A C 0.632 178.062 177.584 -0.256 0.000 1.061 644 A CA -0.061 51.479 52.037 -0.829 0.000 0.758 644 A CB -0.140 18.206 19.000 -1.090 0.000 0.991 644 A HN 0.739 nan 8.150 nan 0.000 0.502 645 R N 2.560 122.994 120.500 -0.109 0.000 2.235 645 R HA 0.455 4.798 4.340 0.005 0.000 0.338 645 R C 0.962 177.431 176.300 0.282 0.000 1.087 645 R CA 0.961 57.109 56.100 0.080 0.000 0.948 645 R CB -0.486 29.862 30.300 0.081 0.000 1.099 645 R HN 1.715 nan 8.270 nan 0.000 0.483 646 G N 2.430 111.353 108.800 0.205 0.000 2.562 646 G HA2 -0.342 3.621 3.960 0.005 0.000 0.250 646 G HA3 -0.342 3.621 3.960 0.005 0.000 0.250 646 G C -0.972 173.940 174.900 0.019 0.000 1.269 646 G CA 0.271 45.441 45.100 0.115 0.000 0.919 646 G HN 0.822 nan 8.290 nan 0.000 0.574 647 H N -2.268 116.625 119.070 -0.295 0.000 3.038 647 H HA 0.616 5.175 4.556 0.005 0.000 0.362 647 H C -1.053 174.185 175.328 -0.151 0.000 1.167 647 H CA -0.257 55.669 56.048 -0.202 0.000 1.197 647 H CB 2.108 31.728 29.762 -0.236 0.000 1.840 647 H HN 0.655 nan 8.280 nan 0.000 0.540 648 V N 5.434 125.247 119.914 -0.169 0.000 2.540 648 V HA 0.389 4.512 4.120 0.005 0.000 0.302 648 V C -0.469 175.680 176.094 0.092 0.000 1.035 648 V CA -0.590 61.751 62.300 0.069 0.000 0.873 648 V CB 1.556 33.474 31.823 0.158 0.000 0.992 648 V HN 0.572 nan 8.190 nan 0.000 0.428 649 I N 3.769 124.439 120.570 0.167 0.000 2.404 649 I HA 0.759 4.932 4.170 0.005 0.000 0.293 649 I C 0.285 176.458 176.117 0.093 0.000 0.992 649 I CA 0.003 61.391 61.300 0.147 0.000 1.149 649 I CB 1.884 39.984 38.000 0.167 0.000 1.315 649 I HN 0.723 nan 8.210 nan 0.000 0.446 650 A N 5.175 128.011 122.820 0.026 0.000 2.343 650 A HA 0.949 5.272 4.320 0.005 0.000 0.316 650 A C -0.878 176.644 177.584 -0.103 0.000 1.104 650 A CA -0.541 51.401 52.037 -0.158 0.000 0.768 650 A CB 1.283 20.134 19.000 -0.247 0.000 1.213 650 A HN 0.767 nan 8.150 nan 0.000 0.456 651 A N 2.116 124.848 122.820 -0.148 0.000 2.356 651 A HA 0.734 5.057 4.320 0.005 0.000 0.310 651 A C -0.070 177.418 177.584 -0.160 0.000 1.075 651 A CA -0.716 51.256 52.037 -0.108 0.000 0.746 651 A CB 0.812 19.744 19.000 -0.114 0.000 1.221 651 A HN 0.970 nan 8.150 nan 0.000 0.443 652 R N 2.274 122.670 120.500 -0.174 0.000 2.347 652 R HA 0.508 4.851 4.340 0.005 0.000 0.304 652 R C -0.472 175.678 176.300 -0.250 0.000 1.072 652 R CA -0.089 55.782 56.100 -0.380 0.000 0.980 652 R CB 0.075 30.200 30.300 -0.292 0.000 0.986 652 R HN 0.727 nan 8.270 nan 0.000 0.448 653 I N 0.319 120.721 120.570 -0.281 0.000 2.530 653 I HA 0.582 4.755 4.170 0.005 0.000 0.297 653 I C -0.482 175.546 176.117 -0.148 0.000 1.011 653 I CA -0.736 60.456 61.300 -0.179 0.000 1.107 653 I CB 2.307 40.208 38.000 -0.165 0.000 1.285 653 I HN 0.480 nan 8.210 nan 0.000 0.436 654 T N 2.539 117.022 114.554 -0.119 0.000 2.901 654 T HA 0.576 4.929 4.350 0.005 0.000 0.293 654 T C -0.221 174.422 174.700 -0.095 0.000 1.084 654 T CA 0.138 62.191 62.100 -0.080 0.000 1.008 654 T CB 1.361 70.185 68.868 -0.073 0.000 1.170 654 T HN 1.049 nan 8.240 nan 0.000 0.509 668 T N 1.043 115.650 114.554 0.087 0.000 2.856 668 T HA 0.572 4.925 4.350 0.005 0.000 0.292 668 T C -0.401 174.277 174.700 -0.036 0.000 0.980 668 T CA -0.080 62.040 62.100 0.032 0.000 1.091 668 T CB 1.328 70.202 68.868 0.010 0.000 0.936 668 T HN 0.133 nan 8.240 nan 0.000 0.503 669 V N 5.515 125.393 119.914 -0.059 0.000 2.483 669 V HA 0.472 4.595 4.120 0.005 0.000 0.297 669 V C -0.517 175.441 176.094 -0.228 0.000 1.027 669 V CA -0.814 61.419 62.300 -0.113 0.000 0.855 669 V CB 1.754 33.565 31.823 -0.020 0.000 0.995 669 V HN 0.780 nan 8.190 nan 0.000 0.424 670 Q N 3.135 122.636 119.800 -0.499 0.000 2.341 670 Q HA 0.516 4.859 4.340 0.005 0.000 0.268 670 Q C -0.640 175.066 176.000 -0.490 0.000 1.013 670 Q CA -0.377 55.052 55.803 -0.622 0.000 0.798 670 Q CB 1.625 29.632 28.738 -1.218 0.000 1.253 670 Q HN 0.758 nan 8.270 nan 0.000 0.457 671 E N 2.251 122.304 120.200 -0.245 0.000 2.343 671 E HA 0.395 4.747 4.350 0.005 0.000 0.269 671 E C -0.752 175.664 176.600 -0.307 0.000 1.047 671 E CA -0.150 56.111 56.400 -0.232 0.000 0.874 671 E CB 0.852 30.556 29.700 0.007 0.000 1.033 671 E HN 0.531 nan 8.360 nan 0.000 0.409 672 L N 3.324 124.247 121.223 -0.499 0.000 2.294 672 L HA 0.416 4.759 4.340 0.005 0.000 0.283 672 L C -0.441 176.037 176.870 -0.654 0.000 1.015 672 L CA -0.792 53.710 54.840 -0.563 0.000 0.831 672 L CB 0.735 42.435 42.059 -0.597 0.000 1.217 672 L HN 0.346 nan 8.230 nan 0.000 0.420 673 N N 3.552 121.973 118.700 -0.465 0.000 2.408 673 N HA 0.451 5.194 4.740 0.005 0.000 0.280 673 N C -1.081 174.231 175.510 -0.329 0.000 1.002 673 N CA -0.306 52.613 53.050 -0.219 0.000 0.907 673 N CB 1.921 40.391 38.487 -0.028 0.000 1.161 673 N HN 0.264 nan 8.380 nan 0.000 0.488 674 F N 1.103 121.092 119.950 0.066 0.000 2.388 674 F HA 0.390 4.920 4.527 0.005 0.000 0.358 674 F C 1.861 177.697 175.800 0.059 0.000 1.122 674 F CA -0.764 57.268 58.000 0.053 0.000 1.056 674 F CB 1.468 40.504 39.000 0.059 0.000 1.155 674 F HN 0.237 nan 8.300 nan 0.000 0.461 675 R N 0.551 121.159 120.500 0.181 0.000 2.316 675 R HA -0.026 4.317 4.340 0.005 0.000 0.202 675 R C 1.244 177.624 176.300 0.133 0.000 1.029 675 R CA 0.573 56.750 56.100 0.129 0.000 1.018 675 R CB 0.001 30.349 30.300 0.079 0.000 0.888 675 R HN 0.527 nan 8.270 nan 0.000 0.471 676 S N -0.537 115.266 115.700 0.172 0.000 2.503 676 S HA 0.114 4.587 4.470 0.005 0.000 0.215 676 S C 0.078 174.737 174.600 0.099 0.000 1.003 676 S CA 0.106 58.376 58.200 0.115 0.000 0.910 676 S CB 0.669 63.928 63.200 0.099 0.000 0.790 676 S HN 0.034 nan 8.310 nan 0.000 0.514 677 S N 0.718 116.501 115.700 0.140 0.000 2.689 677 S HA 0.334 4.807 4.470 0.005 0.000 0.274 677 S C -0.157 174.549 174.600 0.177 0.000 1.176 677 S CA -0.710 57.560 58.200 0.116 0.000 1.014 677 S CB 1.723 64.947 63.200 0.041 0.000 1.071 677 S HN -0.017 nan 8.310 nan 0.000 0.478 678 K N 1.592 122.087 120.400 0.158 0.000 2.504 678 K HA 0.198 4.521 4.320 0.005 0.000 0.195 678 K C 0.873 177.591 176.600 0.196 0.000 1.036 678 K CA 0.562 56.951 56.287 0.170 0.000 0.984 678 K CB 0.062 32.639 32.500 0.130 0.000 0.788 678 K HN 0.330 nan 8.250 nan 0.000 0.488 679 N N -0.123 118.705 118.700 0.215 0.000 2.204 679 N HA 0.069 4.812 4.740 0.005 0.000 0.219 679 N C -1.029 174.650 175.510 0.283 0.000 1.151 679 N CA 0.108 53.320 53.050 0.269 0.000 0.867 679 N CB 1.206 39.911 38.487 0.364 0.000 1.043 679 N HN -0.158 nan 8.380 nan 0.000 0.516 680 V N 0.775 120.844 119.914 0.258 0.000 2.555 680 V HA 0.506 4.628 4.120 0.005 0.000 0.302 680 V C -0.903 175.506 176.094 0.525 0.000 1.038 680 V CA -0.875 61.580 62.300 0.259 0.000 0.887 680 V CB 2.422 34.194 31.823 -0.086 0.000 0.991 680 V HN 0.173 nan 8.190 nan 0.000 0.434 681 W N 2.959 124.486 121.300 0.379 0.000 3.127 681 W HA 0.777 5.440 4.660 0.005 0.000 0.330 681 W C -0.114 176.742 176.519 0.561 0.000 1.187 681 W CA -0.032 57.593 57.345 0.467 0.000 1.198 681 W CB 2.139 31.777 29.460 0.297 0.000 1.408 681 W HN 0.891 nan 8.180 nan 0.000 0.529 682 G N 2.082 110.676 108.800 -0.343 0.000 2.682 682 G HA2 0.652 4.615 3.960 0.005 0.000 0.303 682 G HA3 0.652 4.615 3.960 0.005 0.000 0.303 682 G C -2.188 172.133 174.900 -0.965 0.000 1.341 682 G CA -0.272 44.568 45.100 -0.433 0.000 0.784 682 G HN 1.122 nan 8.290 nan 0.000 0.497 683 Y N -1.572 118.443 120.300 -0.474 0.000 2.656 683 Y HA 0.805 5.358 4.550 0.005 0.000 0.334 683 Y C -1.607 174.277 175.900 -0.027 0.000 1.179 683 Y CA -2.522 55.376 58.100 -0.336 0.000 1.050 683 Y CB 1.302 39.625 38.460 -0.227 0.000 1.308 683 Y HN 1.052 nan 8.280 nan 0.000 0.456 684 F N 0.386 120.210 119.950 -0.209 0.000 2.588 684 F HA 0.923 5.453 4.527 0.005 0.000 0.310 684 F C -1.032 174.690 175.800 -0.129 0.000 1.082 684 F CA -0.924 56.895 58.000 -0.301 0.000 0.929 684 F CB 2.018 40.859 39.000 -0.265 0.000 1.254 684 F HN 0.777 nan 8.300 nan 0.000 0.455 685 S N 1.290 116.862 115.700 -0.214 0.000 2.570 685 S HA 0.874 5.347 4.470 0.005 0.000 0.286 685 S C -1.365 172.966 174.600 -0.448 0.000 1.099 685 S CA -0.800 57.214 58.200 -0.309 0.000 0.913 685 S CB 1.629 64.703 63.200 -0.210 0.000 1.085 685 S HN 0.767 nan 8.310 nan 0.000 0.480 686 V N 1.758 121.562 119.914 -0.183 0.000 2.612 686 V HA 0.778 4.901 4.120 0.005 0.000 0.301 686 V C 1.156 177.281 176.094 0.052 0.000 1.046 686 V CA -0.521 61.744 62.300 -0.058 0.000 0.946 686 V CB 0.997 32.838 31.823 0.031 0.000 1.003 686 V HN 1.288 nan 8.190 nan 0.000 0.459 699 Q N 2.134 121.945 119.800 0.020 0.000 2.321 699 Q HA 0.707 5.050 4.340 0.005 0.000 0.270 699 Q C -0.891 175.118 176.000 0.015 0.000 1.032 699 Q CA -0.763 55.036 55.803 -0.006 0.000 0.784 699 Q CB 1.873 30.612 28.738 0.001 0.000 1.264 699 Q HN 0.744 nan 8.270 nan 0.000 0.448 700 F N -0.427 119.552 119.950 0.049 0.000 2.440 700 F HA 0.989 5.519 4.527 0.005 0.000 0.328 700 F C 0.449 176.220 175.800 -0.049 0.000 1.070 700 F CA -0.736 57.252 58.000 -0.020 0.000 1.011 700 F CB 1.330 40.337 39.000 0.012 0.000 1.226 700 F HN 0.569 nan 8.300 nan 0.000 0.491 701 G N 0.446 109.192 108.800 -0.091 0.000 2.441 701 G HA2 0.483 4.446 3.960 0.005 0.000 0.294 701 G HA3 0.483 4.446 3.960 0.005 0.000 0.294 701 G C -2.603 171.895 174.900 -0.672 0.000 1.393 701 G CA -1.012 43.780 45.100 -0.513 0.000 0.796 701 G HN 0.935 nan 8.290 nan 0.000 0.494 702 H N -2.069 116.572 119.070 -0.714 0.000 2.768 702 H HA 0.660 5.219 4.556 0.005 0.000 0.371 702 H C -0.755 174.414 175.328 -0.266 0.000 1.151 702 H CA -0.300 55.541 56.048 -0.345 0.000 1.165 702 H CB 2.113 31.772 29.762 -0.172 0.000 1.722 702 H HN 0.644 nan 8.280 nan 0.000 0.543 703 C N 2.686 121.883 119.300 -0.171 0.000 2.411 703 C HA 0.560 5.022 4.460 0.005 0.000 0.330 703 C C -0.882 174.000 174.990 -0.181 0.000 1.224 703 C CA -0.725 58.283 59.018 -0.017 0.000 1.770 703 C CB -0.288 27.442 27.740 -0.017 0.000 2.297 703 C HN 0.612 nan 8.230 nan 0.000 0.507 704 F N 1.552 121.676 119.950 0.290 0.000 2.518 704 F HA 0.532 5.062 4.527 0.005 0.000 0.323 704 F C 0.361 176.292 175.800 0.218 0.000 1.129 704 F CA -0.223 57.934 58.000 0.261 0.000 0.920 704 F CB 1.701 40.896 39.000 0.324 0.000 1.160 704 F HN 0.462 nan 8.300 nan 0.000 0.440 705 S N 3.721 119.605 115.700 0.306 0.000 2.605 705 S HA 0.438 4.911 4.470 0.005 0.000 0.308 705 S C -1.538 173.221 174.600 0.264 0.000 1.113 705 S CA -0.423 57.912 58.200 0.225 0.000 1.049 705 S CB 0.452 63.704 63.200 0.088 0.000 1.001 705 S HN 0.601 nan 8.310 nan 0.000 0.480 706 W N 4.320 125.689 121.300 0.115 0.000 2.496 706 W HA 0.735 5.398 4.660 0.005 0.000 0.327 706 W C 0.070 176.630 176.519 0.068 0.000 1.086 706 W CA -0.001 57.397 57.345 0.087 0.000 1.222 706 W CB 1.315 30.814 29.460 0.066 0.000 1.304 706 W HN 0.831 nan 8.180 nan 0.000 0.547 707 G N 2.376 110.507 108.800 -1.114 0.000 2.695 707 G HA2 0.202 4.165 3.960 0.005 0.000 0.290 707 G HA3 0.202 4.165 3.960 0.005 0.000 0.290 707 G C -0.098 173.749 174.900 -1.755 0.000 1.410 707 G CA -0.296 44.059 45.100 -1.242 0.000 0.844 707 G HN 0.632 nan 8.290 nan 0.000 0.478 708 E N -1.077 118.471 120.200 -1.087 0.000 2.274 708 E HA -0.016 4.337 4.350 0.005 0.000 0.194 708 E C 0.633 177.028 176.600 -0.341 0.000 0.996 708 E CA 1.131 57.186 56.400 -0.574 0.000 0.840 708 E CB -0.225 29.356 29.700 -0.198 0.000 0.772 708 E HN 0.475 nan 8.360 nan 0.000 0.491 709 N N -1.152 117.335 118.700 -0.354 0.000 2.972 709 N HA 0.125 4.868 4.740 0.005 0.000 0.262 709 N C 0.056 175.369 175.510 -0.330 0.000 1.478 709 N CA -0.872 52.021 53.050 -0.261 0.000 0.841 709 N CB 0.687 39.053 38.487 -0.203 0.000 1.512 709 N HN -0.112 nan 8.380 nan 0.000 0.548 710 R N -0.254 119.969 120.500 -0.463 0.000 2.096 710 R HA -0.123 4.220 4.340 0.005 0.000 0.235 710 R C 1.446 177.503 176.300 -0.405 0.000 1.127 710 R CA 1.748 57.380 56.100 -0.780 0.000 0.968 710 R CB -0.126 29.605 30.300 -0.948 0.000 0.861 710 R HN 0.810 nan 8.270 nan 0.000 0.440 711 E N 0.316 120.341 120.200 -0.291 0.000 2.047 711 E HA -0.228 4.125 4.350 0.005 0.000 0.191 711 E C 1.806 178.313 176.600 -0.156 0.000 0.987 711 E CA 1.141 57.427 56.400 -0.190 0.000 0.799 711 E CB -0.029 29.579 29.700 -0.154 0.000 0.752 711 E HN 0.384 nan 8.360 nan 0.000 0.449 712 E N -0.054 120.036 120.200 -0.182 0.000 2.085 712 E HA -0.236 4.117 4.350 0.005 0.000 0.194 712 E C 1.928 178.432 176.600 -0.161 0.000 0.994 712 E CA 1.020 57.318 56.400 -0.170 0.000 0.801 712 E CB -0.104 29.460 29.700 -0.227 0.000 0.743 712 E HN 0.342 nan 8.360 nan 0.000 0.453 713 A N 1.102 123.805 122.820 -0.195 0.000 1.858 713 A HA -0.181 4.142 4.320 0.005 0.000 0.216 713 A C 2.171 179.734 177.584 -0.036 0.000 1.190 713 A CA 1.371 53.338 52.037 -0.116 0.000 0.617 713 A CB -0.682 18.283 19.000 -0.058 0.000 0.827 713 A HN 0.267 nan 8.150 nan 0.000 0.443 714 I N -0.511 120.042 120.570 -0.028 0.000 2.208 714 I HA -0.249 3.924 4.170 0.005 0.000 0.245 714 I C 2.866 178.977 176.117 -0.010 0.000 1.097 714 I CA 1.644 62.964 61.300 0.033 0.000 1.363 714 I CB -0.229 37.820 38.000 0.083 0.000 1.051 714 I HN 0.430 nan 8.210 nan 0.000 0.413 715 S N 0.931 116.608 115.700 -0.039 0.000 2.368 715 S HA -0.175 4.298 4.470 0.005 0.000 0.225 715 S C 1.890 176.462 174.600 -0.046 0.000 1.030 715 S CA 1.635 59.810 58.200 -0.043 0.000 0.999 715 S CB -0.303 62.868 63.200 -0.049 0.000 0.844 715 S HN 0.401 nan 8.310 nan 0.000 0.459 716 N N 1.088 119.760 118.700 -0.047 0.000 2.166 716 N HA -0.081 4.662 4.740 0.005 0.000 0.186 716 N C 1.629 177.090 175.510 -0.081 0.000 1.019 716 N CA 1.422 54.446 53.050 -0.043 0.000 0.856 716 N CB -0.598 37.882 38.487 -0.012 0.000 0.993 716 N HN 0.438 nan 8.380 nan 0.000 0.426 717 M N 0.656 120.213 119.600 -0.072 0.000 2.117 717 M HA -0.040 4.443 4.480 0.005 0.000 0.262 717 M C 1.705 177.924 176.300 -0.135 0.000 1.065 717 M CA 1.157 56.391 55.300 -0.111 0.000 1.114 717 M CB -0.429 32.134 32.600 -0.063 0.000 1.361 717 M HN -0.110 nan 8.290 nan 0.000 0.408 718 V N -0.916 118.941 119.914 -0.094 0.000 2.358 718 V HA -0.218 3.905 4.120 0.005 0.000 0.246 718 V C 2.371 178.413 176.094 -0.087 0.000 1.047 718 V CA 1.595 63.842 62.300 -0.089 0.000 1.035 718 V CB -0.729 31.055 31.823 -0.065 0.000 0.658 718 V HN 0.384 nan 8.190 nan 0.000 0.452 719 V N 0.440 120.306 119.914 -0.079 0.000 2.332 719 V HA -0.288 3.835 4.120 0.005 0.000 0.248 719 V C 2.648 178.690 176.094 -0.088 0.000 1.055 719 V CA 2.192 64.454 62.300 -0.062 0.000 1.038 719 V CB -1.111 30.687 31.823 -0.042 0.000 0.651 719 V HN 0.572 nan 8.190 nan 0.000 0.450 720 A N -0.644 122.051 122.820 -0.207 0.000 1.929 720 A HA -0.029 4.294 4.320 0.005 0.000 0.216 720 A C 2.185 179.624 177.584 -0.242 0.000 1.176 720 A CA 1.236 53.023 52.037 -0.417 0.000 0.628 720 A CB -0.415 17.922 19.000 -1.105 0.000 0.816 720 A HN 0.489 nan 8.150 nan 0.000 0.444 721 L N -0.737 120.374 121.223 -0.187 0.000 2.141 721 L HA -0.166 4.176 4.340 0.005 0.000 0.209 721 L C 2.482 179.341 176.870 -0.019 0.000 1.094 721 L CA 1.395 56.188 54.840 -0.079 0.000 0.763 721 L CB -0.329 41.673 42.059 -0.095 0.000 0.908 721 L HN 0.357 nan 8.230 nan 0.000 0.437 722 K N -0.222 120.162 120.400 -0.027 0.000 2.155 722 K HA -0.201 4.121 4.320 0.005 0.000 0.203 722 K C 1.988 178.605 176.600 0.028 0.000 1.052 722 K CA 1.063 57.346 56.287 -0.007 0.000 0.948 722 K CB 0.025 32.515 32.500 -0.016 0.000 0.728 722 K HN 0.269 nan 8.250 nan 0.000 0.448 723 E N 1.275 121.515 120.200 0.067 0.000 2.072 723 E HA -0.158 4.195 4.350 0.005 0.000 0.191 723 E C 1.966 178.637 176.600 0.119 0.000 0.985 723 E CA 0.634 57.105 56.400 0.118 0.000 0.801 723 E CB 0.015 29.855 29.700 0.232 0.000 0.750 723 E HN 0.200 nan 8.360 nan 0.000 0.452 724 L N 1.075 122.400 121.223 0.169 0.000 2.189 724 L HA -0.154 4.189 4.340 0.005 0.000 0.214 724 L C 1.886 178.772 176.870 0.025 0.000 1.097 724 L CA 1.595 56.514 54.840 0.131 0.000 0.764 724 L CB -0.263 41.887 42.059 0.152 0.000 0.900 724 L HN 0.247 nan 8.230 nan 0.000 0.436 725 S N -0.355 115.354 115.700 0.015 0.000 2.754 725 S HA 0.100 4.573 4.470 0.005 0.000 0.223 725 S C 0.943 175.534 174.600 -0.015 0.000 0.951 725 S CA -0.501 57.691 58.200 -0.014 0.000 0.954 725 S CB -1.221 61.971 63.200 -0.015 0.000 0.780 725 S HN 0.459 nan 8.310 nan 0.000 0.509 732 T N 0.258 114.785 114.554 -0.045 0.000 2.942 732 T HA -0.031 4.322 4.350 0.005 0.000 0.265 732 T C 1.489 176.185 174.700 -0.007 0.000 1.062 732 T CA 1.902 63.985 62.100 -0.028 0.000 1.139 732 T CB 0.034 68.877 68.868 -0.042 0.000 0.883 732 T HN 0.181 nan 8.240 nan 0.000 0.468 733 T N 1.459 115.994 114.554 -0.031 0.000 3.014 733 T HA -0.001 4.352 4.350 0.005 0.000 0.263 733 T C 2.034 176.763 174.700 0.049 0.000 1.078 733 T CA 1.116 63.212 62.100 -0.007 0.000 1.135 733 T CB -0.153 68.674 68.868 -0.070 0.000 0.895 733 T HN 0.429 nan 8.240 nan 0.000 0.480 734 V N 0.647 120.560 119.914 -0.002 0.000 2.453 734 V HA -0.042 4.081 4.120 0.005 0.000 0.247 734 V C 2.053 178.138 176.094 -0.015 0.000 1.048 734 V CA 1.416 63.707 62.300 -0.016 0.000 1.049 734 V CB -0.697 31.107 31.823 -0.031 0.000 0.672 734 V HN 0.372 nan 8.190 nan 0.000 0.457 735 E N -0.350 119.850 120.200 -0.001 0.000 2.085 735 E HA -0.232 4.121 4.350 0.005 0.000 0.194 735 E C 2.005 178.599 176.600 -0.011 0.000 0.994 735 E CA 1.907 58.300 56.400 -0.011 0.000 0.801 735 E CB -0.429 29.272 29.700 0.001 0.000 0.743 735 E HN 0.856 nan 8.360 nan 0.000 0.453 736 Y N 1.169 121.421 120.300 -0.079 0.000 2.128 736 Y HA -0.231 4.321 4.550 0.005 0.000 0.284 736 Y C 1.928 177.763 175.900 -0.109 0.000 1.154 736 Y CA 1.505 59.553 58.100 -0.087 0.000 1.149 736 Y CB -0.084 38.325 38.460 -0.085 0.000 0.976 736 Y HN -0.048 nan 8.280 nan 0.000 0.505 737 L N -0.500 120.651 121.223 -0.120 0.000 2.109 737 L HA -0.162 4.181 4.340 0.005 0.000 0.207 737 L C 2.383 179.092 176.870 -0.268 0.000 1.086 737 L CA 0.980 55.680 54.840 -0.233 0.000 0.760 737 L CB -0.405 41.600 42.059 -0.090 0.000 0.910 737 L HN 0.288 nan 8.230 nan 0.000 0.437 738 I N 0.208 120.669 120.570 -0.180 0.000 2.179 738 I HA -0.341 3.832 4.170 0.005 0.000 0.242 738 I C 2.324 178.333 176.117 -0.179 0.000 1.088 738 I CA 1.693 62.899 61.300 -0.157 0.000 1.357 738 I CB -0.403 37.536 38.000 -0.102 0.000 1.051 738 I HN 0.380 nan 8.210 nan 0.000 0.409 739 N N 1.276 119.858 118.700 -0.196 0.000 2.069 739 N HA -0.253 4.490 4.740 0.005 0.000 0.191 739 N C 1.853 177.218 175.510 -0.242 0.000 1.031 739 N CA 1.493 54.428 53.050 -0.193 0.000 0.852 739 N CB -0.250 38.119 38.487 -0.196 0.000 1.018 739 N HN 0.191 nan 8.380 nan 0.000 0.423 740 L N 0.568 121.565 121.223 -0.377 0.000 2.042 740 L HA -0.005 4.338 4.340 0.005 0.000 0.210 740 L C 1.763 178.383 176.870 -0.417 0.000 1.076 740 L CA 1.616 56.203 54.840 -0.421 0.000 0.749 740 L CB -0.857 40.844 42.059 -0.596 0.000 0.893 740 L HN 0.366 nan 8.230 nan 0.000 0.432 741 L N -0.692 120.269 121.223 -0.437 0.000 2.465 741 L HA -0.030 4.312 4.340 0.005 0.000 0.224 741 L C 1.962 178.802 176.870 -0.051 0.000 1.145 741 L CA 0.419 55.021 54.840 -0.398 0.000 0.834 741 L CB -0.404 41.477 42.059 -0.297 0.000 0.944 741 L HN 0.295 nan 8.230 nan 0.000 0.451 742 E N -0.377 119.775 120.200 -0.079 0.000 2.481 742 E HA 0.040 4.393 4.350 0.005 0.000 0.198 742 E C 0.802 177.400 176.600 -0.005 0.000 1.027 742 E CA 0.166 56.550 56.400 -0.026 0.000 0.900 742 E CB 0.304 29.972 29.700 -0.054 0.000 0.993 742 E HN 0.390 nan 8.360 nan 0.000 0.482 743 T N -0.582 113.973 114.554 0.000 0.000 2.919 743 T HA 0.115 4.468 4.350 0.005 0.000 0.302 743 T C 1.188 175.919 174.700 0.051 0.000 1.031 743 T CA -0.442 61.666 62.100 0.014 0.000 1.127 743 T CB 1.688 70.558 68.868 0.004 0.000 0.952 743 T HN -0.184 nan 8.240 nan 0.000 0.540 744 E N 1.694 121.906 120.200 0.021 0.000 2.097 744 E HA -0.175 4.178 4.350 0.005 0.000 0.196 744 E C 2.215 178.826 176.600 0.017 0.000 1.000 744 E CA 1.497 57.904 56.400 0.011 0.000 0.804 744 E CB -0.547 29.152 29.700 -0.002 0.000 0.740 744 E HN 0.795 nan 8.360 nan 0.000 0.454 745 S N -0.100 115.620 115.700 0.033 0.000 2.365 745 S HA -0.188 4.285 4.470 0.005 0.000 0.225 745 S C 1.786 176.419 174.600 0.055 0.000 1.039 745 S CA 1.382 59.604 58.200 0.038 0.000 1.033 745 S CB -0.332 62.896 63.200 0.047 0.000 0.887 745 S HN 0.340 nan 8.310 nan 0.000 0.447 746 F N 1.562 121.487 119.950 -0.041 0.000 2.163 746 F HA 0.052 4.582 4.527 0.005 0.000 0.297 746 F C 2.447 178.217 175.800 -0.050 0.000 1.094 746 F CA 1.357 59.332 58.000 -0.043 0.000 1.290 746 F CB -0.319 38.648 39.000 -0.056 0.000 1.017 746 F HN 0.241 nan 8.300 nan 0.000 0.483 747 Q N -0.156 119.628 119.800 -0.026 0.000 2.291 747 Q HA -0.142 4.200 4.340 0.005 0.000 0.205 747 Q C 1.063 176.950 176.000 -0.188 0.000 0.970 747 Q CA 0.999 56.728 55.803 -0.124 0.000 0.876 747 Q CB -0.154 28.572 28.738 -0.020 0.000 0.935 747 Q HN 0.437 nan 8.270 nan 0.000 0.455 748 N N 0.424 119.035 118.700 -0.148 0.000 2.236 748 N HA -0.023 4.720 4.740 0.005 0.000 0.196 748 N C -0.535 174.886 175.510 -0.148 0.000 1.114 748 N CA 0.085 53.059 53.050 -0.127 0.000 0.859 748 N CB 0.346 38.791 38.487 -0.070 0.000 0.982 748 N HN 0.104 nan 8.380 nan 0.000 0.493 749 N N 2.690 121.259 118.700 -0.218 0.000 2.501 749 N HA -0.159 4.584 4.740 0.005 0.000 0.291 749 N C -1.487 173.978 175.510 -0.076 0.000 1.304 749 N CA 0.803 53.730 53.050 -0.205 0.000 0.686 749 N CB -0.632 37.711 38.487 -0.240 0.000 0.924 749 N HN 0.430 nan 8.380 nan 0.000 0.533 750 D N 0.000 120.385 120.400 -0.025 0.000 6.856 750 D HA 0.000 4.643 4.640 0.005 0.000 0.175 750 D CA 0.000 54.013 54.000 0.022 0.000 0.868 750 D CB 0.000 40.809 40.800 0.016 0.000 0.688 750 D HN 0.000 nan 8.370 nan 0.000 0.683