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 2w5q_1_A DATA FIRST_RESID 218 DATA SEQUENCE SEDDLTKVLN YTKQRQTEPN PEYYGVAKKK NIIKIHLESF QTFLINKKVN DATA SEQUENCE GKEVTPFLNK LSSGKEQFTY FPNFFHQTGQ GKTSDSEFTM DNSLYGLPQG DATA SEQUENCE SAFSLKGDNT YQSLPAILDQ KQGYKSDVMH GDYKTFWNRD QVYKHFGIDK DATA SEQUENCE FYDATYYDMS DKNVVNLGLK DKIFFKDSAN YQAKMKSPFY SHLITLTNHY DATA SEQUENCE PFTLDEKDAT IEKSNTGDAT VDGYIQTARY LDEALEEYIN DLKKKGLYDN DATA SEQUENCE SVIMIYGDHY GISENHNNAM EKLLGEKITP AKFTDLNRTG FWIKIPGKSG DATA SEQUENCE GINNEYAGQV DVMPTILHLA GIDTKNYLMF GTDLFSKGHN QVVPFRNGDF DATA SEQUENCE ITKDYKYVNG KIYSNKNNEL ITTQPADFEK NKKQVEKDLE MSDNVLNGDL DATA SEQUENCE FRFYKNPDFK KVNPSKYKYE TGPK 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 218 S HA 0.000 nan 4.470 nan 0.000 0.327 218 S C 0.000 174.111 174.600 -0.815 0.000 1.055 218 S CA 0.000 57.806 58.200 -0.657 0.000 1.107 218 S CB 0.000 62.596 63.200 -1.006 0.000 0.593 219 E N 1.515 121.262 120.200 -0.755 0.000 2.110 219 E HA -0.227 4.125 4.350 0.003 0.000 0.193 219 E C 1.275 177.763 176.600 -0.186 0.000 0.988 219 E CA 1.583 57.771 56.400 -0.352 0.000 0.804 219 E CB -0.097 29.514 29.700 -0.148 0.000 0.745 219 E HN 0.399 nan 8.360 nan 0.000 0.458 220 D N 0.381 120.672 120.400 -0.183 0.000 2.144 220 D HA -0.166 4.476 4.640 0.003 0.000 0.199 220 D C 1.438 177.669 176.300 -0.116 0.000 0.984 220 D CA 1.341 55.269 54.000 -0.120 0.000 0.834 220 D CB -0.011 40.726 40.800 -0.104 0.000 0.955 220 D HN 0.166 nan 8.370 nan 0.000 0.465 221 D N -0.281 120.033 120.400 -0.144 0.000 2.117 221 D HA -0.143 4.499 4.640 0.003 0.000 0.197 221 D C 2.101 178.341 176.300 -0.099 0.000 0.987 221 D CA 0.454 54.388 54.000 -0.111 0.000 0.829 221 D CB -0.366 40.368 40.800 -0.110 0.000 0.961 221 D HN 0.252 nan 8.370 nan 0.000 0.460 222 L N 0.860 122.021 121.223 -0.103 0.000 2.017 222 L HA -0.128 4.213 4.340 0.003 0.000 0.208 222 L C 2.146 178.929 176.870 -0.144 0.000 1.073 222 L CA 1.747 56.521 54.840 -0.111 0.000 0.745 222 L CB -0.960 41.077 42.059 -0.036 0.000 0.894 222 L HN -0.087 nan 8.230 nan 0.000 0.432 223 T N -0.182 114.304 114.554 -0.113 0.000 2.720 223 T HA -0.228 4.124 4.350 0.003 0.000 0.268 223 T C 1.877 176.527 174.700 -0.082 0.000 1.037 223 T CA 1.942 63.982 62.100 -0.100 0.000 1.144 223 T CB -0.217 68.611 68.868 -0.066 0.000 0.864 223 T HN 0.367 nan 8.240 nan 0.000 0.444 224 K N 0.399 120.758 120.400 -0.068 0.000 2.063 224 K HA -0.068 4.254 4.320 0.003 0.000 0.208 224 K C 2.314 178.904 176.600 -0.016 0.000 1.048 224 K CA 1.086 57.349 56.287 -0.040 0.000 0.928 224 K CB -0.368 32.102 32.500 -0.049 0.000 0.713 224 K HN 0.184 nan 8.250 nan 0.000 0.442 225 V N 1.734 121.620 119.914 -0.047 0.000 2.307 225 V HA -0.215 3.907 4.120 0.003 0.000 0.245 225 V C 2.235 178.302 176.094 -0.046 0.000 1.045 225 V CA 1.450 63.741 62.300 -0.015 0.000 1.024 225 V CB -0.449 31.350 31.823 -0.040 0.000 0.651 225 V HN 0.258 nan 8.190 nan 0.000 0.449 226 L N 0.350 121.489 121.223 -0.140 0.000 2.013 226 L HA -0.222 4.120 4.340 0.003 0.000 0.212 226 L C 2.563 179.372 176.870 -0.102 0.000 1.073 226 L CA 1.764 56.498 54.840 -0.177 0.000 0.753 226 L CB -0.807 41.093 42.059 -0.265 0.000 0.890 226 L HN 0.386 nan 8.230 nan 0.000 0.432 227 N N -0.696 117.968 118.700 -0.060 0.000 2.104 227 N HA -0.255 4.487 4.740 0.003 0.000 0.190 227 N C 1.746 177.246 175.510 -0.016 0.000 1.024 227 N CA 1.377 54.407 53.050 -0.035 0.000 0.853 227 N CB -0.496 37.981 38.487 -0.016 0.000 1.008 227 N HN 0.350 nan 8.380 nan 0.000 0.424 228 Y N 1.943 122.188 120.300 -0.092 0.000 2.224 228 Y HA -0.193 4.359 4.550 0.003 0.000 0.289 228 Y C 2.347 178.181 175.900 -0.111 0.000 1.146 228 Y CA 1.944 59.998 58.100 -0.076 0.000 1.182 228 Y CB -0.608 37.831 38.460 -0.037 0.000 0.983 228 Y HN 0.163 nan 8.280 nan 0.000 0.524 229 T N -2.587 111.864 114.554 -0.172 0.000 3.160 229 T HA -0.011 4.340 4.350 0.003 0.000 0.257 229 T C 1.586 176.138 174.700 -0.246 0.000 1.147 229 T CA 0.375 62.291 62.100 -0.308 0.000 1.064 229 T CB -0.093 68.554 68.868 -0.368 0.000 0.949 229 T HN 0.123 nan 8.240 nan 0.000 0.526 230 K N 1.503 121.786 120.400 -0.195 0.000 2.062 230 K HA 0.004 4.326 4.320 0.003 0.000 0.205 230 K C 2.352 178.867 176.600 -0.142 0.000 1.051 230 K CA 1.100 57.304 56.287 -0.138 0.000 0.941 230 K CB -0.605 31.835 32.500 -0.100 0.000 0.719 230 K HN 0.544 nan 8.250 nan 0.000 0.440 231 Q N 1.470 121.161 119.800 -0.181 0.000 2.135 231 Q HA -0.182 4.160 4.340 0.003 0.000 0.204 231 Q C 1.977 177.891 176.000 -0.143 0.000 0.981 231 Q CA 1.656 57.365 55.803 -0.157 0.000 0.856 231 Q CB 0.017 28.645 28.738 -0.184 0.000 0.902 231 Q HN 0.330 nan 8.270 nan 0.000 0.425 232 R N 0.108 120.504 120.500 -0.174 0.000 2.276 232 R HA 0.006 4.348 4.340 0.003 0.000 0.203 232 R C 0.092 176.337 176.300 -0.092 0.000 1.017 232 R CA 0.079 56.094 56.100 -0.141 0.000 1.010 232 R CB -0.133 30.070 30.300 -0.162 0.000 0.900 232 R HN 0.267 nan 8.270 nan 0.000 0.469 233 Q N 2.161 121.914 119.800 -0.079 0.000 2.315 233 Q HA 0.014 4.356 4.340 0.003 0.000 0.289 233 Q C -0.276 175.722 176.000 -0.004 0.000 1.044 233 Q CA 0.912 56.698 55.803 -0.030 0.000 0.920 233 Q CB 1.063 29.786 28.738 -0.024 0.000 1.214 233 Q HN 0.355 nan 8.270 nan 0.000 0.392 234 T N -1.119 113.464 114.554 0.049 0.000 2.908 234 T HA 0.376 4.728 4.350 0.003 0.000 0.290 234 T C -0.365 174.377 174.700 0.069 0.000 1.034 234 T CA -1.201 60.934 62.100 0.058 0.000 1.010 234 T CB 1.712 70.631 68.868 0.084 0.000 1.068 234 T HN 0.282 nan 8.240 nan 0.000 0.481 235 E N 2.350 122.550 120.200 -0.000 0.000 2.354 235 E HA 0.350 4.702 4.350 0.003 0.000 0.269 235 E C -2.306 174.233 176.600 -0.101 0.000 1.036 235 E CA -2.144 54.200 56.400 -0.094 0.000 0.876 235 E CB 0.535 30.173 29.700 -0.103 0.000 1.009 235 E HN 0.502 nan 8.360 nan 0.000 0.416 236 P HA -0.037 nan 4.420 nan 0.000 0.268 236 P C -0.016 177.281 177.300 -0.005 0.000 1.208 236 P CA -0.147 62.855 63.100 -0.164 0.000 0.777 236 P CB 0.437 31.943 31.700 -0.323 0.000 0.875 237 N N 3.068 121.865 118.700 0.161 0.000 2.452 237 N HA 0.049 4.791 4.740 0.003 0.000 0.266 237 N C -1.645 173.982 175.510 0.195 0.000 1.175 237 N CA -1.769 51.404 53.050 0.205 0.000 0.945 237 N CB 0.186 38.890 38.487 0.362 0.000 1.063 237 N HN 0.157 nan 8.380 nan 0.000 0.472 238 P HA -0.121 nan 4.420 nan 0.000 0.221 238 P C 0.847 178.192 177.300 0.076 0.000 1.145 238 P CA 0.956 64.112 63.100 0.093 0.000 0.795 238 P CB 0.320 32.041 31.700 0.036 0.000 0.775 239 E N -1.782 118.440 120.200 0.036 0.000 2.204 239 E HA -0.178 4.173 4.350 0.003 0.000 0.194 239 E C 0.768 177.174 176.600 -0.324 0.000 0.989 239 E CA 0.997 57.300 56.400 -0.162 0.000 0.824 239 E CB -0.086 29.468 29.700 -0.243 0.000 0.756 239 E HN 0.345 nan 8.360 nan 0.000 0.477 240 Y N -2.124 118.183 120.300 0.013 0.000 2.430 240 Y HA 0.081 4.633 4.550 0.003 0.000 0.254 240 Y C -0.019 175.922 175.900 0.068 0.000 1.088 240 Y CA -0.572 57.514 58.100 -0.023 0.000 1.267 240 Y CB 0.320 38.728 38.460 -0.087 0.000 1.204 240 Y HN -0.005 nan 8.280 nan 0.000 0.515 241 Y N 1.934 122.304 120.300 0.117 0.000 2.677 241 Y HA 0.343 4.895 4.550 0.003 0.000 0.335 241 Y C 1.256 177.181 175.900 0.043 0.000 1.162 241 Y CA 0.463 58.606 58.100 0.072 0.000 1.483 241 Y CB 0.117 38.588 38.460 0.018 0.000 1.209 241 Y HN 0.402 nan 8.280 nan 0.000 0.528 242 G N 3.428 112.019 108.800 -0.349 0.000 2.168 242 G HA2 -0.350 3.612 3.960 0.003 0.000 0.263 242 G HA3 -0.350 3.612 3.960 0.003 0.000 0.263 242 G C 0.849 175.650 174.900 -0.165 0.000 0.977 242 G CA 0.805 45.680 45.100 -0.375 0.000 0.659 242 G HN 1.478 nan 8.290 nan 0.000 0.533 243 V N -2.855 117.008 119.914 -0.085 0.000 2.913 243 V HA 0.459 4.581 4.120 0.003 0.000 0.260 243 V C 2.090 178.148 176.094 -0.060 0.000 1.098 243 V CA 2.224 64.481 62.300 -0.072 0.000 1.121 243 V CB -0.204 31.572 31.823 -0.078 0.000 0.714 243 V HN 1.598 nan 8.190 nan 0.000 0.487 244 A N -0.368 122.428 122.820 -0.040 0.000 2.535 244 A HA 0.345 4.667 4.320 0.003 0.000 0.273 244 A C 0.945 178.526 177.584 -0.005 0.000 1.267 244 A CA -0.372 51.650 52.037 -0.025 0.000 0.940 244 A CB -0.354 18.642 19.000 -0.007 0.000 1.101 244 A HN 0.535 nan 8.150 nan 0.000 0.521 245 K N 1.706 122.088 120.400 -0.030 0.000 2.473 245 K HA -0.026 4.296 4.320 0.003 0.000 0.277 245 K C 0.027 176.631 176.600 0.007 0.000 1.052 245 K CA 0.647 56.929 56.287 -0.008 0.000 1.114 245 K CB -0.143 32.325 32.500 -0.054 0.000 0.869 245 K HN 0.356 nan 8.250 nan 0.000 0.481 246 K N 1.450 121.893 120.400 0.071 0.000 3.274 246 K HA -0.237 4.085 4.320 0.003 0.000 0.300 246 K C -0.708 175.806 176.600 -0.143 0.000 1.230 246 K CA 1.183 57.417 56.287 -0.089 0.000 0.884 246 K CB -0.845 31.579 32.500 -0.126 0.000 1.242 246 K HN 0.629 nan 8.250 nan 0.000 0.467 247 K N 1.377 121.766 120.400 -0.019 0.000 2.118 247 K HA 0.202 4.524 4.320 0.003 0.000 0.264 247 K C 0.285 176.855 176.600 -0.051 0.000 1.000 247 K CA -0.861 55.385 56.287 -0.068 0.000 0.929 247 K CB 0.527 32.996 32.500 -0.051 0.000 1.021 247 K HN 0.024 nan 8.250 nan 0.000 0.463 248 N N 1.776 120.345 118.700 -0.217 0.000 2.454 248 N HA 0.054 4.796 4.740 0.003 0.000 0.254 248 N C -0.319 175.124 175.510 -0.111 0.000 1.228 248 N CA 0.472 53.293 53.050 -0.381 0.000 0.900 248 N CB 0.364 38.313 38.487 -0.897 0.000 1.089 248 N HN 0.369 nan 8.380 nan 0.000 0.449 249 I N 2.571 123.170 120.570 0.049 0.000 2.418 249 I HA 0.373 4.545 4.170 0.003 0.000 0.287 249 I C -0.147 176.174 176.117 0.339 0.000 1.008 249 I CA -0.439 60.973 61.300 0.186 0.000 1.104 249 I CB 1.244 39.347 38.000 0.171 0.000 1.264 249 I HN 0.212 nan 8.210 nan 0.000 0.438 250 I N 6.496 127.247 120.570 0.302 0.000 2.378 250 I HA 0.366 4.538 4.170 0.003 0.000 0.291 250 I C -0.255 176.080 176.117 0.364 0.000 0.992 250 I CA -0.588 60.942 61.300 0.383 0.000 1.154 250 I CB 1.707 39.947 38.000 0.401 0.000 1.315 250 I HN 0.488 nan 8.210 nan 0.000 0.448 251 K N 8.066 128.693 120.400 0.379 0.000 2.450 251 K HA 0.599 4.921 4.320 0.003 0.000 0.257 251 K C -1.408 175.492 176.600 0.500 0.000 0.953 251 K CA -0.468 56.054 56.287 0.392 0.000 0.844 251 K CB 1.157 33.817 32.500 0.266 0.000 1.103 251 K HN 0.575 nan 8.250 nan 0.000 0.429 252 I N 4.538 125.397 120.570 0.482 0.000 2.354 252 I HA 0.177 4.349 4.170 0.003 0.000 0.286 252 I C -0.288 176.013 176.117 0.308 0.000 1.007 252 I CA -1.024 60.520 61.300 0.407 0.000 1.167 252 I CB 1.126 39.308 38.000 0.303 0.000 1.320 252 I HN 0.672 nan 8.210 nan 0.000 0.458 253 H N 7.251 126.398 119.070 0.129 0.000 2.620 253 H HA 0.512 5.070 4.556 0.003 0.000 0.313 253 H C -1.223 173.977 175.328 -0.213 0.000 1.075 253 H CA -0.402 55.462 56.048 -0.307 0.000 1.397 253 H CB 0.928 30.662 29.762 -0.047 0.000 1.446 253 H HN 0.516 nan 8.280 nan 0.000 0.493 254 L N 4.928 125.701 121.223 -0.751 0.000 2.283 254 L HA 0.196 4.538 4.340 0.003 0.000 0.281 254 L C 0.028 176.530 176.870 -0.614 0.000 1.033 254 L CA -0.897 53.637 54.840 -0.509 0.000 0.848 254 L CB 0.902 42.689 42.059 -0.454 0.000 1.226 254 L HN 0.703 nan 8.230 nan 0.000 0.429 255 E N 2.170 122.067 120.200 -0.504 0.000 2.480 255 E HA -0.017 4.335 4.350 0.003 0.000 0.258 255 E C 0.673 177.245 176.600 -0.047 0.000 0.984 255 E CA 0.540 56.803 56.400 -0.229 0.000 0.930 255 E CB 0.496 30.304 29.700 0.179 0.000 0.936 255 E HN 0.546 nan 8.360 nan 0.000 0.466 256 S N 2.165 117.749 115.700 -0.193 0.000 3.521 256 S HA -0.278 4.194 4.470 0.003 0.000 0.328 256 S C -0.095 174.601 174.600 0.160 0.000 1.165 256 S CA 0.878 59.069 58.200 -0.016 0.000 0.941 256 S CB -1.993 61.420 63.200 0.354 0.000 0.951 256 S HN 0.544 nan 8.310 nan 0.000 0.539 257 F N 2.272 122.182 119.950 -0.066 0.000 2.411 257 F HA 0.458 4.987 4.527 0.003 0.000 0.355 257 F C 0.498 176.318 175.800 0.033 0.000 1.117 257 F CA -0.149 57.837 58.000 -0.023 0.000 1.139 257 F CB 0.655 39.604 39.000 -0.086 0.000 1.120 257 F HN 0.125 nan 8.300 nan 0.000 0.493 258 Q N 2.773 122.321 119.800 -0.421 0.000 2.337 258 Q HA 0.213 4.555 4.340 0.003 0.000 0.266 258 Q C 0.752 176.445 176.000 -0.511 0.000 1.023 258 Q CA -0.444 55.201 55.803 -0.264 0.000 0.829 258 Q CB 1.981 30.642 28.738 -0.129 0.000 1.306 258 Q HN 0.779 nan 8.270 nan 0.000 0.449 259 T N -1.456 113.069 114.554 -0.049 0.000 3.163 259 T HA -0.091 4.261 4.350 0.003 0.000 0.260 259 T C 1.315 176.020 174.700 0.009 0.000 1.156 259 T CA 0.515 62.667 62.100 0.087 0.000 1.072 259 T CB -0.407 68.617 68.868 0.260 0.000 0.937 259 T HN 0.627 nan 8.240 nan 0.000 0.528 260 F N 1.307 121.256 119.950 -0.000 0.000 2.307 260 F HA 0.159 4.688 4.527 0.003 0.000 0.301 260 F C 1.526 177.320 175.800 -0.009 0.000 1.076 260 F CA 0.171 58.170 58.000 -0.001 0.000 1.383 260 F CB -1.025 37.965 39.000 -0.017 0.000 1.055 260 F HN 0.134 nan 8.300 nan 0.000 0.526 261 L N 0.537 121.442 121.223 -0.530 0.000 2.201 261 L HA -0.053 4.289 4.340 0.003 0.000 0.212 261 L C 1.055 177.885 176.870 -0.066 0.000 1.105 261 L CA 0.091 54.725 54.840 -0.342 0.000 0.775 261 L CB -0.545 41.119 42.059 -0.659 0.000 0.913 261 L HN 0.067 nan 8.230 nan 0.000 0.440 262 I N 2.239 122.822 120.570 0.023 0.000 2.587 262 I HA -0.074 4.098 4.170 0.003 0.000 0.284 262 I C 0.651 176.810 176.117 0.070 0.000 1.134 262 I CA 0.668 62.022 61.300 0.090 0.000 1.410 262 I CB 0.039 38.132 38.000 0.154 0.000 1.392 262 I HN 0.427 nan 8.210 nan 0.000 0.545 263 N N 2.487 121.212 118.700 0.043 0.000 2.909 263 N HA -0.205 4.537 4.740 0.003 0.000 0.242 263 N C 0.259 175.798 175.510 0.048 0.000 0.975 263 N CA 0.871 53.945 53.050 0.040 0.000 0.921 263 N CB -0.969 37.548 38.487 0.049 0.000 1.112 263 N HN 0.549 nan 8.380 nan 0.000 0.581 264 K N 2.189 122.622 120.400 0.055 0.000 2.298 264 K HA 0.278 4.600 4.320 0.003 0.000 0.280 264 K C -0.057 176.571 176.600 0.047 0.000 1.032 264 K CA 0.227 56.555 56.287 0.068 0.000 0.958 264 K CB 0.630 33.194 32.500 0.107 0.000 0.978 264 K HN 0.042 nan 8.250 nan 0.000 0.472 265 K N 2.290 122.717 120.400 0.046 0.000 2.207 265 K HA 0.527 4.849 4.320 0.003 0.000 0.255 265 K C -1.206 175.418 176.600 0.039 0.000 0.941 265 K CA -1.119 55.189 56.287 0.035 0.000 0.825 265 K CB 2.039 34.556 32.500 0.028 0.000 1.119 265 K HN 0.235 nan 8.250 nan 0.000 0.430 266 V N 3.427 123.360 119.914 0.033 0.000 2.525 266 V HA 0.155 4.277 4.120 0.003 0.000 0.299 266 V C -0.231 175.878 176.094 0.025 0.000 1.034 266 V CA -1.010 61.310 62.300 0.033 0.000 0.863 266 V CB 1.434 33.280 31.823 0.038 0.000 0.999 266 V HN 0.890 nan 8.190 nan 0.000 0.423 267 N N 3.867 122.581 118.700 0.023 0.000 2.721 267 N HA -0.235 4.506 4.740 0.003 0.000 0.249 267 N C 1.207 176.727 175.510 0.017 0.000 1.072 267 N CA 1.432 54.493 53.050 0.019 0.000 0.710 267 N CB -0.931 37.566 38.487 0.018 0.000 0.993 267 N HN 1.594 nan 8.380 nan 0.000 0.547 268 G N -1.527 107.284 108.800 0.018 0.000 2.179 268 G HA2 -0.348 3.614 3.960 0.003 0.000 0.260 268 G HA3 -0.348 3.614 3.960 0.003 0.000 0.260 268 G C -0.048 174.861 174.900 0.014 0.000 0.977 268 G CA 0.861 45.970 45.100 0.016 0.000 0.641 268 G HN 0.401 nan 8.290 nan 0.000 0.533 269 K N 1.235 121.644 120.400 0.015 0.000 2.159 269 K HA 0.426 4.748 4.320 0.003 0.000 0.266 269 K C 0.209 176.817 176.600 0.013 0.000 0.975 269 K CA -0.617 55.677 56.287 0.012 0.000 0.865 269 K CB 1.531 34.038 32.500 0.011 0.000 1.087 269 K HN 0.471 nan 8.250 nan 0.000 0.446 270 E N 1.640 121.846 120.200 0.009 0.000 2.366 270 E HA -0.021 4.330 4.350 0.003 0.000 0.266 270 E C 1.011 177.613 176.600 0.004 0.000 1.015 270 E CA -0.231 56.174 56.400 0.008 0.000 0.906 270 E CB 0.702 30.404 29.700 0.003 0.000 0.979 270 E HN 0.219 nan 8.360 nan 0.000 0.443 271 V N 2.748 122.663 119.914 0.002 0.000 2.307 271 V HA -0.175 3.947 4.120 0.003 0.000 0.245 271 V C 1.428 177.515 176.094 -0.012 0.000 1.045 271 V CA 2.120 64.414 62.300 -0.011 0.000 1.024 271 V CB -0.411 31.394 31.823 -0.030 0.000 0.651 271 V HN 0.824 nan 8.190 nan 0.000 0.449 272 T N -2.897 111.655 114.554 -0.003 0.000 3.466 272 T HA 0.324 4.676 4.350 0.003 0.000 0.297 272 T C -1.651 173.040 174.700 -0.014 0.000 1.640 272 T CA -1.380 60.723 62.100 0.006 0.000 1.631 272 T CB 1.174 70.083 68.868 0.068 0.000 0.928 272 T HN 0.250 nan 8.240 nan 0.000 0.688 273 P HA -0.085 nan 4.420 nan 0.000 0.218 273 P C 1.214 178.505 177.300 -0.015 0.000 1.149 273 P CA 0.506 63.601 63.100 -0.009 0.000 0.817 273 P CB 0.028 31.731 31.700 0.005 0.000 0.785 274 F N 0.806 120.659 119.950 -0.161 0.000 2.128 274 F HA -0.065 4.464 4.527 0.003 0.000 0.295 274 F C 2.254 177.881 175.800 -0.288 0.000 1.100 274 F CA 1.214 59.085 58.000 -0.215 0.000 1.260 274 F CB -1.093 37.758 39.000 -0.248 0.000 1.009 274 F HN -0.315 nan 8.300 nan 0.000 0.476 275 L N 0.339 121.333 121.223 -0.382 0.000 2.131 275 L HA -0.262 4.080 4.340 0.003 0.000 0.210 275 L C 2.131 178.758 176.870 -0.405 0.000 1.092 275 L CA 1.049 55.532 54.840 -0.594 0.000 0.759 275 L CB -0.838 40.894 42.059 -0.544 0.000 0.903 275 L HN 0.168 nan 8.230 nan 0.000 0.435 276 N N 0.292 118.853 118.700 -0.232 0.000 2.120 276 N HA -0.177 4.565 4.740 0.003 0.000 0.188 276 N C 1.729 177.126 175.510 -0.188 0.000 1.024 276 N CA 1.245 54.203 53.050 -0.152 0.000 0.852 276 N CB -0.153 38.288 38.487 -0.076 0.000 1.003 276 N HN 0.344 nan 8.380 nan 0.000 0.424 277 K N 0.642 120.890 120.400 -0.253 0.000 2.026 277 K HA 0.005 4.327 4.320 0.003 0.000 0.208 277 K C 2.080 178.509 176.600 -0.286 0.000 1.048 277 K CA 0.747 56.887 56.287 -0.244 0.000 0.929 277 K CB -0.231 32.112 32.500 -0.262 0.000 0.713 277 K HN 0.145 nan 8.250 nan 0.000 0.439 278 L N 0.783 121.704 121.223 -0.503 0.000 2.083 278 L HA -0.168 4.173 4.340 0.003 0.000 0.209 278 L C 2.166 178.978 176.870 -0.097 0.000 1.083 278 L CA 1.063 55.657 54.840 -0.409 0.000 0.752 278 L CB -0.425 41.114 42.059 -0.866 0.000 0.899 278 L HN 0.110 nan 8.230 nan 0.000 0.433 279 S N -0.353 115.252 115.700 -0.159 0.000 2.515 279 S HA -0.092 4.380 4.470 0.003 0.000 0.231 279 S C 2.092 176.679 174.600 -0.022 0.000 0.987 279 S CA 1.053 59.100 58.200 -0.255 0.000 0.936 279 S CB -0.120 62.759 63.200 -0.536 0.000 0.766 279 S HN 0.601 nan 8.310 nan 0.000 0.528 280 S N 0.995 116.687 115.700 -0.014 0.000 2.481 280 S HA 0.159 4.630 4.470 0.003 0.000 0.231 280 S C 1.753 176.395 174.600 0.070 0.000 0.996 280 S CA 0.919 59.137 58.200 0.031 0.000 0.942 280 S CB -0.558 62.642 63.200 0.001 0.000 0.768 280 S HN 0.745 nan 8.310 nan 0.000 0.520 281 G N 1.396 110.255 108.800 0.099 0.000 2.179 281 G HA2 -0.280 3.682 3.960 0.003 0.000 0.260 281 G HA3 -0.280 3.682 3.960 0.003 0.000 0.260 281 G C 0.632 175.588 174.900 0.093 0.000 0.977 281 G CA 0.513 45.684 45.100 0.119 0.000 0.641 281 G HN 0.590 nan 8.290 nan 0.000 0.533 282 K N -0.152 120.289 120.400 0.069 0.000 2.372 282 K HA 0.193 4.515 4.320 0.003 0.000 0.200 282 K C 0.616 177.255 176.600 0.066 0.000 1.022 282 K CA 0.143 56.463 56.287 0.055 0.000 1.125 282 K CB 0.401 32.921 32.500 0.033 0.000 0.855 282 K HN 0.236 nan 8.250 nan 0.000 0.524 283 E N 0.942 121.202 120.200 0.099 0.000 2.736 283 E HA 0.062 4.414 4.350 0.003 0.000 0.208 283 E C -0.186 176.572 176.600 0.265 0.000 0.996 283 E CA -0.070 56.412 56.400 0.138 0.000 1.104 283 E CB 0.899 30.633 29.700 0.056 0.000 1.111 283 E HN 0.103 nan 8.360 nan 0.000 0.455 284 Q N -1.653 118.252 119.800 0.175 0.000 2.311 284 Q HA -0.203 4.139 4.340 0.003 0.000 0.178 284 Q C -0.237 175.757 176.000 -0.010 0.000 0.596 284 Q CA 1.071 56.919 55.803 0.076 0.000 1.377 284 Q CB -2.072 26.690 28.738 0.040 0.000 1.372 284 Q HN 0.308 nan 8.270 nan 0.000 0.896 285 F N 0.815 120.812 119.950 0.079 0.000 2.399 285 F HA 0.379 4.908 4.527 0.003 0.000 0.334 285 F C 1.031 176.920 175.800 0.148 0.000 1.097 285 F CA -0.352 57.719 58.000 0.119 0.000 1.076 285 F CB 1.479 40.570 39.000 0.151 0.000 1.162 285 F HN -0.344 nan 8.300 nan 0.000 0.495 286 T N 3.284 118.032 114.554 0.322 0.000 2.743 286 T HA 0.118 4.470 4.350 0.003 0.000 0.293 286 T C -1.092 173.769 174.700 0.268 0.000 0.945 286 T CA -0.132 62.114 62.100 0.243 0.000 1.030 286 T CB -0.064 68.963 68.868 0.266 0.000 0.912 286 T HN 0.325 nan 8.240 nan 0.000 0.483 287 Y N 3.654 123.929 120.300 -0.041 0.000 2.330 287 Y HA 0.529 5.081 4.550 0.003 0.000 0.336 287 Y C -1.310 174.385 175.900 -0.342 0.000 1.036 287 Y CA -2.138 55.823 58.100 -0.232 0.000 1.125 287 Y CB 0.484 38.821 38.460 -0.205 0.000 1.194 287 Y HN 0.568 nan 8.280 nan 0.000 0.469 288 F N 8.626 128.121 119.950 -0.759 0.000 2.293 288 F HA 0.350 4.879 4.527 0.003 0.000 0.370 288 F C -1.576 173.592 175.800 -1.053 0.000 1.090 288 F CA -1.967 55.633 58.000 -0.667 0.000 1.133 288 F CB 1.266 40.102 39.000 -0.274 0.000 1.360 288 F HN 0.465 nan 8.300 nan 0.000 0.489 289 P HA -0.061 nan 4.420 nan 0.000 0.233 289 P C -0.363 176.678 177.300 -0.431 0.000 1.167 289 P CA 0.903 63.526 63.100 -0.795 0.000 0.770 289 P CB 0.171 31.571 31.700 -0.500 0.000 0.837 290 N N -0.485 117.983 118.700 -0.386 0.000 2.699 290 N HA 0.226 4.967 4.740 0.003 0.000 0.317 290 N C -1.115 174.255 175.510 -0.233 0.000 1.661 290 N CA -0.444 52.315 53.050 -0.485 0.000 0.979 290 N CB -0.108 37.796 38.487 -0.971 0.000 1.329 290 N HN 0.029 nan 8.380 nan 0.000 0.497 291 F N 1.105 120.798 119.950 -0.428 0.000 2.467 291 F HA 0.528 5.057 4.527 0.003 0.000 0.336 291 F C -1.251 174.398 175.800 -0.251 0.000 1.123 291 F CA -0.925 56.966 58.000 -0.182 0.000 0.964 291 F CB 0.674 39.595 39.000 -0.132 0.000 1.136 291 F HN -0.106 nan 8.300 nan 0.000 0.447 292 F N 4.335 124.129 119.950 -0.260 0.000 2.520 292 F HA 0.333 4.862 4.527 0.003 0.000 0.322 292 F C 0.014 175.802 175.800 -0.020 0.000 1.103 292 F CA -0.952 57.056 58.000 0.012 0.000 0.926 292 F CB 1.252 40.364 39.000 0.188 0.000 1.154 292 F HN 0.589 nan 8.300 nan 0.000 0.453 293 H N 0.282 119.536 119.070 0.306 0.000 2.757 293 H HA 0.327 4.885 4.556 0.003 0.000 0.370 293 H C -0.684 174.845 175.328 0.334 0.000 1.172 293 H CA -0.351 55.873 56.048 0.294 0.000 1.426 293 H CB 0.722 30.676 29.762 0.321 0.000 1.438 293 H HN 0.677 nan 8.280 nan 0.000 0.612 294 Q N 1.018 120.921 119.800 0.171 0.000 2.106 294 Q HA 0.146 4.488 4.340 0.003 0.000 0.273 294 Q C -0.474 175.703 176.000 0.294 0.000 0.853 294 Q CA -0.195 55.742 55.803 0.224 0.000 1.118 294 Q CB 1.023 29.959 28.738 0.330 0.000 1.240 294 Q HN 0.900 nan 8.270 nan 0.000 0.445 295 T N -3.186 111.606 114.554 0.398 0.000 2.816 295 T HA 0.713 5.065 4.350 0.003 0.000 0.282 295 T C 0.735 175.582 174.700 0.245 0.000 0.993 295 T CA 0.035 62.331 62.100 0.328 0.000 0.994 295 T CB 1.816 70.880 68.868 0.327 0.000 1.025 295 T HN 0.210 nan 8.240 nan 0.000 0.529 296 G N -0.714 108.162 108.800 0.128 0.000 3.356 296 G HA2 0.296 4.258 3.960 0.003 0.000 0.178 296 G HA3 0.296 4.258 3.960 0.003 0.000 0.178 296 G C 0.476 175.389 174.900 0.023 0.000 1.130 296 G CA -0.555 44.601 45.100 0.094 0.000 0.800 296 G HN 0.670 nan 8.290 nan 0.000 0.669 297 Q N -0.043 119.767 119.800 0.016 0.000 2.369 297 Q HA 0.050 4.392 4.340 0.003 0.000 0.206 297 Q C 2.229 178.222 176.000 -0.010 0.000 0.963 297 Q CA 0.772 56.586 55.803 0.019 0.000 0.894 297 Q CB 0.093 28.860 28.738 0.048 0.000 0.965 297 Q HN 0.505 nan 8.270 nan 0.000 0.475 298 G N 0.737 109.459 108.800 -0.130 0.000 2.650 298 G HA2 -0.118 3.844 3.960 0.003 0.000 0.214 298 G HA3 -0.118 3.844 3.960 0.003 0.000 0.214 298 G C 0.428 175.019 174.900 -0.516 0.000 1.136 298 G CA -0.058 44.802 45.100 -0.400 0.000 0.789 298 G HN 0.079 nan 8.290 nan 0.000 0.536 299 K N -0.791 119.429 120.400 -0.301 0.000 1.673 299 K HA -0.293 4.029 4.320 0.003 0.000 0.127 299 K C 1.827 178.311 176.600 -0.195 0.000 1.035 299 K CA 2.149 58.177 56.287 -0.433 0.000 0.314 299 K CB -1.970 30.278 32.500 -0.420 0.000 0.670 299 K HN 0.248 nan 8.250 nan 0.000 0.842 300 T N 1.627 116.188 114.554 0.012 0.000 2.665 300 T HA -0.194 4.158 4.350 0.003 0.000 0.268 300 T C 2.098 176.642 174.700 -0.260 0.000 1.035 300 T CA 2.929 65.122 62.100 0.154 0.000 1.151 300 T CB -0.472 68.565 68.868 0.282 0.000 0.862 300 T HN 0.647 nan 8.240 nan 0.000 0.438 301 S N 1.652 116.838 115.700 -0.855 0.000 2.399 301 S HA -0.159 4.313 4.470 0.003 0.000 0.231 301 S C 1.650 175.757 174.600 -0.822 0.000 1.022 301 S CA 1.208 58.629 58.200 -1.299 0.000 0.983 301 S CB -0.461 61.565 63.200 -1.956 0.000 0.803 301 S HN 0.318 nan 8.310 nan 0.000 0.480 302 D N 1.531 121.649 120.400 -0.470 0.000 2.117 302 D HA -0.050 4.592 4.640 0.003 0.000 0.197 302 D C 2.187 178.536 176.300 0.082 0.000 0.987 302 D CA 1.425 55.346 54.000 -0.133 0.000 0.829 302 D CB -0.703 40.053 40.800 -0.074 0.000 0.961 302 D HN 0.487 nan 8.370 nan 0.000 0.460 303 S N 0.125 115.894 115.700 0.115 0.000 2.359 303 S HA -0.188 4.284 4.470 0.003 0.000 0.224 303 S C 1.755 176.496 174.600 0.235 0.000 1.035 303 S CA 1.288 59.642 58.200 0.257 0.000 1.018 303 S CB -0.107 63.344 63.200 0.418 0.000 0.876 303 S HN 0.234 nan 8.310 nan 0.000 0.448 304 E N -0.373 119.936 120.200 0.182 0.000 2.058 304 E HA -0.166 4.186 4.350 0.003 0.000 0.194 304 E C 1.802 178.615 176.600 0.355 0.000 0.997 304 E CA 1.446 58.007 56.400 0.268 0.000 0.801 304 E CB -0.350 29.478 29.700 0.213 0.000 0.746 304 E HN 0.650 nan 8.360 nan 0.000 0.450 305 F N 1.706 121.809 119.950 0.255 0.000 2.069 305 F HA -0.258 4.271 4.527 0.003 0.000 0.298 305 F C 2.456 178.312 175.800 0.093 0.000 1.113 305 F CA 1.929 60.150 58.000 0.369 0.000 1.214 305 F CB -0.386 38.823 39.000 0.347 0.000 0.978 305 F HN -0.093 nan 8.300 nan 0.000 0.474 306 T N 0.818 115.510 114.554 0.231 0.000 2.777 306 T HA -0.163 4.189 4.350 0.003 0.000 0.266 306 T C 2.049 176.694 174.700 -0.093 0.000 1.040 306 T CA 1.464 63.583 62.100 0.032 0.000 1.141 306 T CB -0.177 68.717 68.868 0.043 0.000 0.868 306 T HN 0.145 nan 8.240 nan 0.000 0.444 307 M N 1.310 120.873 119.600 -0.061 0.000 2.159 307 M HA -0.059 4.423 4.480 0.003 0.000 0.263 307 M C 1.200 177.391 176.300 -0.181 0.000 1.063 307 M CA 1.366 56.576 55.300 -0.151 0.000 1.110 307 M CB -0.815 31.657 32.600 -0.214 0.000 1.374 307 M HN 0.095 nan 8.290 nan 0.000 0.411 308 D N -0.531 119.746 120.400 -0.204 0.000 2.349 308 D HA 0.100 4.742 4.640 0.003 0.000 0.214 308 D C 1.124 177.133 176.300 -0.484 0.000 1.063 308 D CA 0.298 54.115 54.000 -0.305 0.000 0.847 308 D CB 0.236 40.854 40.800 -0.303 0.000 0.933 308 D HN 0.365 nan 8.370 nan 0.000 0.513 309 N N -0.957 117.470 118.700 -0.454 0.000 2.104 309 N HA -0.058 4.684 4.740 0.003 0.000 0.227 309 N C -0.076 175.301 175.510 -0.222 0.000 1.321 309 N CA 0.132 52.914 53.050 -0.448 0.000 0.877 309 N CB 1.056 39.133 38.487 -0.683 0.000 1.117 309 N HN -0.220 nan 8.380 nan 0.000 0.486 310 S N 0.748 116.339 115.700 -0.181 0.000 3.682 310 S HA -0.151 4.321 4.470 0.003 0.000 0.354 310 S C -0.318 174.318 174.600 0.060 0.000 1.034 310 S CA 0.417 58.564 58.200 -0.088 0.000 1.084 310 S CB -1.548 61.611 63.200 -0.068 0.000 0.903 310 S HN 0.275 nan 8.310 nan 0.000 0.470 311 L N 0.630 121.859 121.223 0.011 0.000 2.333 311 L HA 0.657 4.999 4.340 0.003 0.000 0.263 311 L C 0.011 176.896 176.870 0.025 0.000 1.014 311 L CA -1.224 53.715 54.840 0.165 0.000 0.820 311 L CB 1.130 43.387 42.059 0.331 0.000 1.352 311 L HN 0.145 nan 8.230 nan 0.000 0.421 312 Y N 0.090 120.489 120.300 0.165 0.000 2.301 312 Y HA 0.395 4.947 4.550 0.003 0.000 0.328 312 Y C 1.151 177.178 175.900 0.213 0.000 1.242 312 Y CA 0.214 58.398 58.100 0.138 0.000 1.323 312 Y CB 0.853 39.294 38.460 -0.032 0.000 1.266 312 Y HN 0.638 nan 8.280 nan 0.000 0.527 313 G N 1.272 110.207 108.800 0.225 0.000 2.583 313 G HA2 0.285 4.247 3.960 0.003 0.000 0.275 313 G HA3 0.285 4.247 3.960 0.003 0.000 0.275 313 G C -0.505 174.389 174.900 -0.009 0.000 1.342 313 G CA -0.713 44.345 45.100 -0.071 0.000 1.030 313 G HN 0.551 nan 8.290 nan 0.000 0.520 314 L N 0.914 122.092 121.223 -0.076 0.000 2.421 314 L HA 0.250 4.592 4.340 0.003 0.000 0.263 314 L C -0.847 176.022 176.870 -0.002 0.000 1.122 314 L CA -1.642 53.181 54.840 -0.028 0.000 0.804 314 L CB 1.829 43.865 42.059 -0.039 0.000 1.150 314 L HN 0.382 nan 8.230 nan 0.000 0.457 315 P HA -0.091 nan 4.420 nan 0.000 0.221 315 P C -0.307 177.003 177.300 0.017 0.000 1.150 315 P CA 1.232 64.337 63.100 0.009 0.000 0.800 315 P CB 0.437 32.136 31.700 -0.002 0.000 0.787 316 Q N -0.469 119.337 119.800 0.012 0.000 2.359 316 Q HA 0.515 4.857 4.340 0.003 0.000 0.274 316 Q C 0.499 176.509 176.000 0.016 0.000 1.074 316 Q CA -0.246 55.568 55.803 0.018 0.000 0.810 316 Q CB 2.530 31.279 28.738 0.018 0.000 1.342 316 Q HN 0.232 nan 8.270 nan 0.000 0.427 317 G N 1.553 110.370 108.800 0.028 0.000 2.741 317 G HA2 -0.214 3.748 3.960 0.003 0.000 0.222 317 G HA3 -0.214 3.748 3.960 0.003 0.000 0.222 317 G C -0.718 174.192 174.900 0.017 0.000 1.364 317 G CA -0.118 45.006 45.100 0.040 0.000 0.866 317 G HN 0.718 nan 8.290 nan 0.000 0.555 318 S N -0.320 115.402 115.700 0.037 0.000 2.456 318 S HA 0.694 5.165 4.470 0.003 0.000 0.316 318 S C 1.372 175.952 174.600 -0.034 0.000 1.089 318 S CA 0.514 58.698 58.200 -0.027 0.000 1.101 318 S CB 1.169 64.418 63.200 0.081 0.000 0.995 318 S HN 2.175 nan 8.310 nan 0.000 0.468 319 A N 5.203 127.930 122.820 -0.154 0.000 1.908 319 A HA 0.016 4.338 4.320 0.003 0.000 0.218 319 A C 1.575 179.176 177.584 0.028 0.000 1.181 319 A CA 1.504 53.417 52.037 -0.207 0.000 0.627 319 A CB -0.893 17.625 19.000 -0.802 0.000 0.818 319 A HN 0.819 nan 8.150 nan 0.000 0.445 320 F N 0.800 120.644 119.950 -0.177 0.000 2.095 320 F HA -0.153 4.376 4.527 0.004 0.000 0.298 320 F C 2.858 178.654 175.800 -0.006 0.000 1.104 320 F CA 1.579 59.542 58.000 -0.061 0.000 1.232 320 F CB -0.700 38.241 39.000 -0.099 0.000 0.987 320 F HN 0.175 nan 8.300 nan 0.000 0.475 321 S N -0.312 115.524 115.700 0.226 0.000 2.387 321 S HA -0.027 4.445 4.470 0.003 0.000 0.226 321 S C 2.065 176.715 174.600 0.083 0.000 1.026 321 S CA 0.855 59.150 58.200 0.159 0.000 0.972 321 S CB -0.207 63.109 63.200 0.193 0.000 0.814 321 S HN 0.253 nan 8.310 nan 0.000 0.477 322 L N 0.099 121.365 121.223 0.072 0.000 2.408 322 L HA 0.217 4.559 4.340 0.003 0.000 0.215 322 L C 1.012 177.912 176.870 0.050 0.000 1.081 322 L CA 0.633 55.503 54.840 0.049 0.000 0.840 322 L CB 0.057 42.140 42.059 0.040 0.000 1.002 322 L HN 0.011 nan 8.230 nan 0.000 0.468 323 K N 0.256 120.700 120.400 0.074 0.000 2.646 323 K HA 0.298 4.620 4.320 0.003 0.000 0.206 323 K C 1.273 177.961 176.600 0.147 0.000 1.069 323 K CA 0.157 56.520 56.287 0.126 0.000 1.067 323 K CB 0.898 33.526 32.500 0.213 0.000 0.807 323 K HN 0.052 nan 8.250 nan 0.000 0.482 324 G N 1.948 110.754 108.800 0.011 0.000 2.471 324 G HA2 -0.209 3.753 3.960 0.003 0.000 0.219 324 G HA3 -0.209 3.753 3.960 0.003 0.000 0.219 324 G C 0.700 175.380 174.900 -0.366 0.000 1.125 324 G CA 0.672 45.693 45.100 -0.130 0.000 0.775 324 G HN 0.334 nan 8.290 nan 0.000 0.548 325 D N -0.432 119.776 120.400 -0.321 0.000 2.402 325 D HA 0.098 4.740 4.640 0.003 0.000 0.216 325 D C 0.435 176.594 176.300 -0.235 0.000 1.128 325 D CA -0.754 52.911 54.000 -0.557 0.000 0.833 325 D CB -0.263 40.434 40.800 -0.171 0.000 0.971 325 D HN -0.045 nan 8.370 nan 0.000 0.503 326 N N 0.387 119.025 118.700 -0.104 0.000 2.381 326 N HA 0.122 4.864 4.740 0.003 0.000 0.241 326 N C -0.231 175.190 175.510 -0.148 0.000 1.279 326 N CA 0.366 53.332 53.050 -0.141 0.000 0.896 326 N CB 0.443 38.771 38.487 -0.266 0.000 1.118 326 N HN -0.049 nan 8.380 nan 0.000 0.438 327 T N 1.716 116.165 114.554 -0.175 0.000 2.832 327 T HA 0.339 4.691 4.350 0.003 0.000 0.296 327 T C -0.634 173.867 174.700 -0.333 0.000 0.968 327 T CA 0.240 62.301 62.100 -0.066 0.000 1.107 327 T CB -0.048 68.834 68.868 0.024 0.000 0.916 327 T HN 0.194 nan 8.240 nan 0.000 0.517 328 Y N 0.756 121.077 120.300 0.035 0.000 2.576 328 Y HA 0.415 4.967 4.550 0.003 0.000 0.346 328 Y C 0.541 176.025 175.900 -0.694 0.000 1.018 328 Y CA -1.120 56.799 58.100 -0.301 0.000 1.050 328 Y CB 1.883 40.288 38.460 -0.090 0.000 1.280 328 Y HN 0.465 nan 8.280 nan 0.000 0.474 329 Q N 1.553 120.723 119.800 -1.050 0.000 2.851 329 Q HA 0.287 4.629 4.340 0.003 0.000 0.331 329 Q C -0.638 174.821 176.000 -0.902 0.000 0.979 329 Q CA -0.552 54.342 55.803 -1.515 0.000 0.955 329 Q CB 1.169 28.837 28.738 -1.783 0.000 1.298 329 Q HN 0.684 nan 8.270 nan 0.000 0.432 330 S N -0.334 115.058 115.700 -0.514 0.000 2.617 330 S HA 0.183 4.655 4.470 0.003 0.000 0.269 330 S C 1.018 175.424 174.600 -0.322 0.000 1.292 330 S CA -0.691 57.218 58.200 -0.485 0.000 1.010 330 S CB 1.144 63.997 63.200 -0.579 0.000 0.944 330 S HN 0.516 nan 8.310 nan 0.000 0.536 331 L N 2.257 123.273 121.223 -0.346 0.000 1.990 331 L HA 0.028 4.370 4.340 0.003 0.000 0.213 331 L C -0.848 175.923 176.870 -0.165 0.000 1.072 331 L CA 2.183 56.853 54.840 -0.283 0.000 0.755 331 L CB -1.709 40.185 42.059 -0.275 0.000 0.889 331 L HN 0.621 nan 8.230 nan 0.000 0.432 332 P HA -0.181 nan 4.420 nan 0.000 0.215 332 P C 1.477 178.827 177.300 0.084 0.000 1.153 332 P CA 2.242 65.431 63.100 0.148 0.000 0.853 332 P CB -0.267 31.549 31.700 0.193 0.000 0.788 333 A N -0.173 122.694 122.820 0.079 0.000 1.902 333 A HA -0.145 4.177 4.320 0.003 0.000 0.217 333 A C 2.367 180.002 177.584 0.084 0.000 1.181 333 A CA 1.365 53.477 52.037 0.125 0.000 0.623 333 A CB -1.565 17.594 19.000 0.265 0.000 0.818 333 A HN 0.120 nan 8.150 nan 0.000 0.443 334 I N -0.394 120.225 120.570 0.082 0.000 2.179 334 I HA -0.265 3.907 4.170 0.003 0.000 0.242 334 I C 2.379 178.478 176.117 -0.031 0.000 1.088 334 I CA 1.150 62.455 61.300 0.007 0.000 1.357 334 I CB -0.357 37.516 38.000 -0.211 0.000 1.051 334 I HN 0.284 nan 8.210 nan 0.000 0.409 335 L N 0.222 121.380 121.223 -0.109 0.000 2.046 335 L HA -0.247 4.095 4.340 0.003 0.000 0.208 335 L C 2.154 179.092 176.870 0.113 0.000 1.077 335 L CA 1.337 56.088 54.840 -0.149 0.000 0.747 335 L CB -0.723 41.008 42.059 -0.547 0.000 0.896 335 L HN 0.234 nan 8.230 nan 0.000 0.432 336 D N -0.248 120.230 120.400 0.131 0.000 2.092 336 D HA -0.213 4.429 4.640 0.003 0.000 0.193 336 D C 2.350 178.716 176.300 0.109 0.000 0.994 336 D CA 1.282 55.388 54.000 0.177 0.000 0.828 336 D CB -0.132 40.765 40.800 0.162 0.000 0.963 336 D HN 0.356 nan 8.370 nan 0.000 0.450 337 Q N -0.294 119.531 119.800 0.042 0.000 2.083 337 Q HA -0.053 4.289 4.340 0.003 0.000 0.198 337 Q C 1.927 177.947 176.000 0.033 0.000 0.969 337 Q CA 0.805 56.606 55.803 -0.004 0.000 0.838 337 Q CB 0.174 28.850 28.738 -0.104 0.000 0.900 337 Q HN 0.099 nan 8.270 nan 0.000 0.436 338 K N 0.289 120.727 120.400 0.063 0.000 2.186 338 K HA -0.011 4.311 4.320 0.003 0.000 0.202 338 K C 1.248 177.903 176.600 0.093 0.000 1.052 338 K CA 1.009 57.343 56.287 0.079 0.000 0.965 338 K CB 0.348 32.905 32.500 0.096 0.000 0.746 338 K HN 0.253 nan 8.250 nan 0.000 0.457 339 Q N -1.227 118.662 119.800 0.148 0.000 2.103 339 Q HA 0.169 4.511 4.340 0.003 0.000 0.219 339 Q C 0.040 176.105 176.000 0.108 0.000 0.784 339 Q CA 0.239 56.139 55.803 0.160 0.000 1.014 339 Q CB 1.511 30.419 28.738 0.284 0.000 1.183 339 Q HN 0.394 nan 8.270 nan 0.000 0.469 340 G N 0.998 109.873 108.800 0.125 0.000 2.147 340 G HA2 -0.317 3.645 3.960 0.003 0.000 0.244 340 G HA3 -0.317 3.645 3.960 0.003 0.000 0.244 340 G C -0.227 174.717 174.900 0.073 0.000 1.005 340 G CA -0.037 45.105 45.100 0.070 0.000 0.713 340 G HN 0.287 nan 8.290 nan 0.000 0.515 341 Y N 0.303 120.641 120.300 0.064 0.000 2.550 341 Y HA 0.409 4.961 4.550 0.003 0.000 0.343 341 Y C 1.202 177.189 175.900 0.146 0.000 1.245 341 Y CA 0.375 58.540 58.100 0.109 0.000 1.462 341 Y CB 0.601 39.129 38.460 0.113 0.000 1.340 341 Y HN -0.055 nan 8.280 nan 0.000 0.604 342 K N 1.598 122.205 120.400 0.345 0.000 2.244 342 K HA 0.392 4.714 4.320 0.003 0.000 0.260 342 K C -0.800 176.023 176.600 0.371 0.000 0.951 342 K CA -0.557 55.914 56.287 0.307 0.000 0.826 342 K CB 1.783 34.426 32.500 0.238 0.000 1.108 342 K HN 0.697 nan 8.250 nan 0.000 0.433 343 S N 0.674 116.556 115.700 0.303 0.000 2.475 343 S HA 0.632 5.104 4.470 0.003 0.000 0.298 343 S C -0.623 174.052 174.600 0.125 0.000 1.119 343 S CA -0.813 57.529 58.200 0.235 0.000 1.085 343 S CB 1.282 64.610 63.200 0.214 0.000 1.028 343 S HN 0.585 nan 8.310 nan 0.000 0.489 344 D N -0.269 120.154 120.400 0.039 0.000 2.581 344 D HA 0.647 5.289 4.640 0.003 0.000 0.232 344 D C -1.217 175.030 176.300 -0.089 0.000 1.143 344 D CA -0.925 53.090 54.000 0.027 0.000 0.881 344 D CB 1.556 42.454 40.800 0.162 0.000 1.500 344 D HN 0.439 nan 8.370 nan 0.000 0.458 345 V N 1.013 120.869 119.914 -0.096 0.000 2.680 345 V HA 0.548 4.670 4.120 0.003 0.000 0.309 345 V C -0.389 175.827 176.094 0.203 0.000 1.052 345 V CA -0.649 61.579 62.300 -0.119 0.000 0.908 345 V CB 1.614 33.124 31.823 -0.522 0.000 1.001 345 V HN 0.641 nan 8.190 nan 0.000 0.431 346 M N 4.109 123.845 119.600 0.227 0.000 2.395 346 M HA 0.622 5.104 4.480 0.003 0.000 0.307 346 M C -1.296 175.342 176.300 0.562 0.000 1.091 346 M CA -0.527 55.038 55.300 0.441 0.000 0.919 346 M CB 2.095 34.855 32.600 0.267 0.000 1.662 346 M HN 0.859 nan 8.290 nan 0.000 0.440 347 H N 0.379 119.695 119.070 0.411 0.000 3.123 347 H HA 0.373 4.931 4.556 0.003 0.000 0.346 347 H C -0.171 175.043 175.328 -0.190 0.000 1.138 347 H CA -0.476 55.538 56.048 -0.058 0.000 1.273 347 H CB 1.604 31.437 29.762 0.118 0.000 1.926 347 H HN 0.798 nan 8.280 nan 0.000 0.524 348 G N 2.733 110.917 108.800 -1.027 0.000 3.414 348 G HA2 0.216 4.178 3.960 0.003 0.000 0.258 348 G HA3 0.216 4.178 3.960 0.003 0.000 0.258 348 G C -0.472 173.959 174.900 -0.781 0.000 1.348 348 G CA 0.151 44.757 45.100 -0.824 0.000 1.319 348 G HN 0.568 nan 8.290 nan 0.000 0.555 349 D N -1.146 118.789 120.400 -0.775 0.000 2.579 349 D HA 0.413 5.055 4.640 0.003 0.000 0.257 349 D C -0.927 175.161 176.300 -0.352 0.000 1.176 349 D CA -0.863 52.822 54.000 -0.524 0.000 0.914 349 D CB 1.261 41.833 40.800 -0.380 0.000 1.431 349 D HN -0.012 nan 8.370 nan 0.000 0.454 350 Y N 0.990 121.270 120.300 -0.032 0.000 2.304 350 Y HA 0.160 4.712 4.550 0.003 0.000 0.327 350 Y C 1.779 177.722 175.900 0.072 0.000 1.209 350 Y CA -0.101 57.997 58.100 -0.003 0.000 1.299 350 Y CB 1.046 39.508 38.460 0.004 0.000 1.249 350 Y HN 0.335 nan 8.280 nan 0.000 0.519 351 K N -1.366 119.097 120.400 0.105 0.000 2.280 351 K HA -0.140 4.182 4.320 0.003 0.000 0.202 351 K C 1.167 177.950 176.600 0.305 0.000 1.047 351 K CA 1.812 58.158 56.287 0.098 0.000 0.942 351 K CB -0.361 32.078 32.500 -0.103 0.000 0.739 351 K HN 0.750 nan 8.250 nan 0.000 0.457 352 T N -1.970 112.735 114.554 0.253 0.000 3.107 352 T HA 0.074 4.426 4.350 0.003 0.000 0.249 352 T C 0.246 175.070 174.700 0.206 0.000 1.096 352 T CA -0.687 61.534 62.100 0.202 0.000 1.012 352 T CB -0.383 68.566 68.868 0.135 0.000 0.977 352 T HN 0.188 nan 8.240 nan 0.000 0.527 353 F N 1.485 121.522 119.950 0.145 0.000 2.529 353 F HA 0.349 4.877 4.527 0.003 0.000 0.365 353 F C 0.381 176.312 175.800 0.219 0.000 1.102 353 F CA -0.703 57.351 58.000 0.089 0.000 1.271 353 F CB 0.056 39.090 39.000 0.056 0.000 1.120 353 F HN 0.403 nan 8.300 nan 0.000 0.579 354 W N 4.912 125.899 121.300 -0.522 0.000 4.233 354 W HA -0.402 4.260 4.660 0.003 0.000 0.328 354 W C 1.173 177.699 176.519 0.013 0.000 1.212 354 W CA 0.627 57.833 57.345 -0.231 0.000 0.752 354 W CB -1.422 28.013 29.460 -0.041 0.000 2.277 354 W HN 0.800 nan 8.180 nan 0.000 1.465 355 N N -0.834 117.970 118.700 0.174 0.000 2.741 355 N HA -0.252 4.490 4.740 0.003 0.000 0.250 355 N C 1.129 176.650 175.510 0.019 0.000 1.115 355 N CA 1.876 54.987 53.050 0.103 0.000 0.724 355 N CB -0.921 37.618 38.487 0.087 0.000 1.090 355 N HN 0.524 nan 8.380 nan 0.000 0.558 356 R N -0.295 120.226 120.500 0.036 0.000 2.081 356 R HA -0.143 4.199 4.340 0.003 0.000 0.235 356 R C 1.547 177.591 176.300 -0.426 0.000 1.131 356 R CA 1.742 57.593 56.100 -0.416 0.000 0.960 356 R CB -0.334 29.688 30.300 -0.463 0.000 0.856 356 R HN 0.451 nan 8.270 nan 0.000 0.436 357 D N 0.421 120.854 120.400 0.054 0.000 2.116 357 D HA -0.247 4.395 4.640 0.003 0.000 0.193 357 D C 2.015 178.453 176.300 0.229 0.000 0.998 357 D CA 1.559 55.737 54.000 0.297 0.000 0.836 357 D CB 0.068 41.051 40.800 0.305 0.000 0.951 357 D HN 0.198 nan 8.370 nan 0.000 0.449 358 Q N -0.427 119.428 119.800 0.091 0.000 2.046 358 Q HA -0.113 4.229 4.340 0.003 0.000 0.200 358 Q C 2.227 178.257 176.000 0.049 0.000 0.975 358 Q CA 1.314 57.177 55.803 0.099 0.000 0.836 358 Q CB 0.047 28.810 28.738 0.041 0.000 0.896 358 Q HN 0.238 nan 8.270 nan 0.000 0.428 359 V N 0.505 120.264 119.914 -0.259 0.000 2.295 359 V HA -0.266 3.856 4.120 0.003 0.000 0.246 359 V C 2.124 177.894 176.094 -0.540 0.000 1.049 359 V CA 1.704 63.626 62.300 -0.629 0.000 1.024 359 V CB -0.840 30.171 31.823 -1.354 0.000 0.648 359 V HN 0.443 nan 8.190 nan 0.000 0.447 360 Y N 0.872 120.916 120.300 -0.427 0.000 2.274 360 Y HA -0.150 4.402 4.550 0.003 0.000 0.290 360 Y C 2.409 178.296 175.900 -0.021 0.000 1.145 360 Y CA 0.773 58.721 58.100 -0.252 0.000 1.203 360 Y CB -0.852 37.502 38.460 -0.177 0.000 0.984 360 Y HN 0.330 nan 8.280 nan 0.000 0.533 361 K N -0.924 119.618 120.400 0.238 0.000 2.097 361 K HA -0.166 4.155 4.320 0.003 0.000 0.205 361 K C 1.685 178.191 176.600 -0.157 0.000 1.050 361 K CA 1.601 57.901 56.287 0.022 0.000 0.938 361 K CB -0.277 32.259 32.500 0.059 0.000 0.718 361 K HN 0.392 nan 8.250 nan 0.000 0.442 362 H N -0.917 118.155 119.070 0.002 0.000 2.462 362 H HA -0.013 4.545 4.556 0.003 0.000 0.292 362 H C 1.374 176.869 175.328 0.278 0.000 1.049 362 H CA 0.967 57.101 56.048 0.143 0.000 1.334 362 H CB 0.073 29.981 29.762 0.243 0.000 1.404 362 H HN 0.067 nan 8.280 nan 0.000 0.544 363 F N -0.259 119.704 119.950 0.021 0.000 2.558 363 F HA 0.191 4.719 4.527 0.003 0.000 0.298 363 F C 1.783 177.503 175.800 -0.133 0.000 1.119 363 F CA 0.995 58.947 58.000 -0.080 0.000 1.451 363 F CB -0.568 38.350 39.000 -0.137 0.000 1.091 363 F HN 0.293 nan 8.300 nan 0.000 0.563 364 G N 1.196 109.899 108.800 -0.163 0.000 2.182 364 G HA2 -0.303 3.659 3.960 0.003 0.000 0.248 364 G HA3 -0.303 3.659 3.960 0.003 0.000 0.248 364 G C 0.197 174.950 174.900 -0.246 0.000 1.042 364 G CA -0.149 44.621 45.100 -0.550 0.000 0.775 364 G HN 0.293 nan 8.290 nan 0.000 0.501 365 I N 0.799 121.305 120.570 -0.107 0.000 2.471 365 I HA 0.147 4.319 4.170 0.003 0.000 0.286 365 I C 1.206 177.519 176.117 0.327 0.000 1.079 365 I CA -0.439 60.893 61.300 0.053 0.000 1.398 365 I CB 0.704 38.615 38.000 -0.148 0.000 1.403 365 I HN 0.075 nan 8.210 nan 0.000 0.530 366 D N 5.053 125.667 120.400 0.357 0.000 2.162 366 D HA -0.031 4.611 4.640 0.003 0.000 0.203 366 D C 0.641 177.217 176.300 0.461 0.000 0.967 366 D CA 1.361 55.639 54.000 0.463 0.000 0.840 366 D CB 0.392 41.380 40.800 0.314 0.000 0.972 366 D HN 0.424 nan 8.370 nan 0.000 0.482 367 K N -0.563 120.007 120.400 0.284 0.000 2.498 367 K HA 0.259 4.581 4.320 0.003 0.000 0.254 367 K C -1.963 174.632 176.600 -0.008 0.000 0.933 367 K CA -0.622 55.761 56.287 0.160 0.000 0.806 367 K CB 2.264 34.776 32.500 0.020 0.000 1.301 367 K HN -0.265 nan 8.250 nan 0.000 0.432 368 F N 4.626 124.360 119.950 -0.360 0.000 2.610 368 F HA 0.360 4.889 4.527 0.003 0.000 0.355 368 F C -1.631 173.963 175.800 -0.343 0.000 1.140 368 F CA -1.201 56.599 58.000 -0.334 0.000 1.037 368 F CB 0.465 39.119 39.000 -0.577 0.000 1.287 368 F HN 0.477 nan 8.300 nan 0.000 0.457 369 Y N 5.568 125.773 120.300 -0.159 0.000 2.594 369 Y HA 0.140 4.692 4.550 0.003 0.000 0.344 369 Y C 1.013 176.872 175.900 -0.068 0.000 1.185 369 Y CA -0.623 57.096 58.100 -0.634 0.000 1.565 369 Y CB -0.181 37.910 38.460 -0.616 0.000 1.415 369 Y HN 0.512 nan 8.280 nan 0.000 0.488 370 D N 0.939 121.264 120.400 -0.125 0.000 2.469 370 D HA 0.136 4.778 4.640 0.003 0.000 0.278 370 D C 1.409 177.792 176.300 0.138 0.000 1.231 370 D CA -0.105 53.777 54.000 -0.196 0.000 1.075 370 D CB 0.431 40.797 40.800 -0.724 0.000 1.121 370 D HN 0.326 nan 8.370 nan 0.000 0.571 371 A N -0.737 121.974 122.820 -0.183 0.000 2.076 371 A HA -0.139 4.183 4.320 0.003 0.000 0.220 371 A C 2.040 179.593 177.584 -0.052 0.000 1.160 371 A CA 2.540 54.414 52.037 -0.271 0.000 0.653 371 A CB -1.466 16.857 19.000 -1.128 0.000 0.801 371 A HN 0.750 nan 8.150 nan 0.000 0.455 372 T N -4.438 110.117 114.554 0.002 0.000 3.098 372 T HA -0.078 4.274 4.350 0.003 0.000 0.266 372 T C 1.174 175.786 174.700 -0.147 0.000 1.145 372 T CA 1.104 63.206 62.100 0.003 0.000 1.092 372 T CB -0.598 68.256 68.868 -0.024 0.000 0.908 372 T HN 0.537 nan 8.240 nan 0.000 0.526 373 Y N 0.206 120.471 120.300 -0.058 0.000 2.457 373 Y HA 0.415 4.967 4.550 0.003 0.000 0.263 373 Y C -0.048 175.637 175.900 -0.358 0.000 1.164 373 Y CA -0.963 57.011 58.100 -0.210 0.000 1.274 373 Y CB 0.155 38.383 38.460 -0.388 0.000 1.097 373 Y HN 0.249 nan 8.280 nan 0.000 0.523 374 Y N -1.299 119.129 120.300 0.212 0.000 2.576 374 Y HA 0.280 4.832 4.550 0.003 0.000 0.346 374 Y C -0.468 175.475 175.900 0.070 0.000 1.018 374 Y CA -2.136 56.058 58.100 0.158 0.000 1.050 374 Y CB 0.831 39.375 38.460 0.140 0.000 1.280 374 Y HN -0.274 nan 8.280 nan 0.000 0.474 375 D N 1.932 122.462 120.400 0.216 0.000 2.352 375 D HA 0.117 4.759 4.640 0.003 0.000 0.245 375 D C 0.007 176.369 176.300 0.103 0.000 1.224 375 D CA 0.054 54.127 54.000 0.121 0.000 0.879 375 D CB 0.688 41.541 40.800 0.088 0.000 1.057 375 D HN 0.415 nan 8.370 nan 0.000 0.491 376 M N 2.045 121.697 119.600 0.086 0.000 2.631 376 M HA 0.079 4.561 4.480 0.003 0.000 0.241 376 M C 0.400 176.728 176.300 0.046 0.000 1.255 376 M CA -0.174 55.161 55.300 0.059 0.000 0.983 376 M CB -0.882 31.766 32.600 0.081 0.000 1.580 376 M HN 0.108 nan 8.290 nan 0.000 0.464 377 S N 1.350 117.075 115.700 0.041 0.000 2.576 377 S HA -0.009 4.463 4.470 0.003 0.000 0.272 377 S C 1.039 175.647 174.600 0.014 0.000 1.352 377 S CA -0.365 57.850 58.200 0.027 0.000 1.021 377 S CB 0.789 64.004 63.200 0.025 0.000 0.887 377 S HN 0.371 nan 8.310 nan 0.000 0.542 378 D N 1.905 122.309 120.400 0.006 0.000 2.149 378 D HA -0.175 4.467 4.640 0.003 0.000 0.194 378 D C 1.933 178.229 176.300 -0.007 0.000 1.001 378 D CA 1.449 55.447 54.000 -0.004 0.000 0.849 378 D CB -0.188 40.608 40.800 -0.006 0.000 0.939 378 D HN 0.745 nan 8.370 nan 0.000 0.449 379 K N 0.291 120.691 120.400 0.001 0.000 2.283 379 K HA -0.062 4.260 4.320 0.003 0.000 0.202 379 K C 1.051 177.655 176.600 0.007 0.000 1.048 379 K CA 1.212 57.501 56.287 0.003 0.000 0.948 379 K CB -0.210 32.296 32.500 0.009 0.000 0.742 379 K HN 0.121 nan 8.250 nan 0.000 0.458 380 N N 0.836 119.542 118.700 0.010 0.000 2.236 380 N HA 0.041 4.783 4.740 0.003 0.000 0.196 380 N C -0.637 174.867 175.510 -0.010 0.000 1.114 380 N CA -0.149 52.910 53.050 0.017 0.000 0.859 380 N CB 1.200 39.708 38.487 0.035 0.000 0.982 380 N HN 0.117 nan 8.380 nan 0.000 0.493 381 V N -2.238 117.658 119.914 -0.030 0.000 2.864 381 V HA 0.774 4.896 4.120 0.003 0.000 0.314 381 V C -0.448 175.601 176.094 -0.076 0.000 1.073 381 V CA -0.883 61.380 62.300 -0.061 0.000 0.956 381 V CB 1.975 33.764 31.823 -0.058 0.000 1.023 381 V HN -0.261 nan 8.190 nan 0.000 0.435 382 V N 3.425 123.277 119.914 -0.103 0.000 2.932 382 V HA 0.603 4.724 4.120 0.003 0.000 0.307 382 V C 0.366 176.388 176.094 -0.120 0.000 1.147 382 V CA 0.546 62.779 62.300 -0.111 0.000 0.951 382 V CB 1.556 33.294 31.823 -0.140 0.000 1.031 382 V HN 1.575 nan 8.190 nan 0.000 0.426 383 N N 2.999 121.633 118.700 -0.110 0.000 1.629 383 N HA -0.272 4.470 4.740 0.003 0.000 0.153 383 N C 0.724 176.143 175.510 -0.150 0.000 0.652 383 N CA 2.786 55.764 53.050 -0.119 0.000 1.156 383 N CB -1.345 37.074 38.487 -0.112 0.000 1.324 383 N HN 0.628 nan 8.380 nan 0.000 0.449 384 L N 0.238 121.339 121.223 -0.203 0.000 2.418 384 L HA 0.369 4.711 4.340 0.003 0.000 0.218 384 L C 1.594 178.310 176.870 -0.257 0.000 1.125 384 L CA 0.857 55.533 54.840 -0.273 0.000 0.835 384 L CB -0.504 41.312 42.059 -0.404 0.000 0.953 384 L HN 0.747 nan 8.230 nan 0.000 0.454 385 G N -0.796 107.867 108.800 -0.229 0.000 2.512 385 G HA2 0.120 4.082 3.960 0.003 0.000 0.181 385 G HA3 0.120 4.082 3.960 0.003 0.000 0.181 385 G C -1.742 173.024 174.900 -0.223 0.000 1.173 385 G CA -0.782 44.176 45.100 -0.236 0.000 0.988 385 G HN -0.198 nan 8.290 nan 0.000 0.485 386 L N 1.544 122.597 121.223 -0.284 0.000 2.525 386 L HA 0.377 4.719 4.340 0.003 0.000 0.278 386 L C 0.813 177.577 176.870 -0.176 0.000 1.218 386 L CA 0.216 54.922 54.840 -0.223 0.000 0.878 386 L CB 0.138 42.011 42.059 -0.310 0.000 1.127 386 L HN 0.460 nan 8.230 nan 0.000 0.492 387 K N 3.791 124.154 120.400 -0.063 0.000 2.401 387 K HA 0.003 4.325 4.320 0.003 0.000 0.278 387 K C 0.592 177.275 176.600 0.140 0.000 1.018 387 K CA -0.319 55.995 56.287 0.045 0.000 0.981 387 K CB 0.482 33.044 32.500 0.104 0.000 0.933 387 K HN 0.588 nan 8.250 nan 0.000 0.477 388 D N 2.650 123.215 120.400 0.274 0.000 2.149 388 D HA -0.157 4.485 4.640 0.003 0.000 0.198 388 D C 1.249 177.696 176.300 0.246 0.000 0.990 388 D CA 1.529 55.664 54.000 0.226 0.000 0.839 388 D CB 0.223 41.193 40.800 0.283 0.000 0.948 388 D HN 0.441 nan 8.370 nan 0.000 0.460 389 K N 0.116 120.631 120.400 0.192 0.000 2.057 389 K HA -0.065 4.257 4.320 0.003 0.000 0.206 389 K C 2.122 178.801 176.600 0.131 0.000 1.050 389 K CA 0.543 56.884 56.287 0.089 0.000 0.935 389 K CB 0.109 32.583 32.500 -0.043 0.000 0.715 389 K HN 0.108 nan 8.250 nan 0.000 0.439 390 I N 0.775 121.428 120.570 0.138 0.000 2.179 390 I HA -0.253 3.918 4.170 0.003 0.000 0.242 390 I C 2.296 178.481 176.117 0.113 0.000 1.088 390 I CA 1.269 62.638 61.300 0.115 0.000 1.357 390 I CB -1.055 37.009 38.000 0.107 0.000 1.051 390 I HN 0.069 nan 8.210 nan 0.000 0.409 391 F N 1.948 121.829 119.950 -0.115 0.000 2.065 391 F HA -0.291 4.238 4.527 0.003 0.000 0.298 391 F C 2.380 178.092 175.800 -0.147 0.000 1.112 391 F CA 1.728 59.541 58.000 -0.310 0.000 1.212 391 F CB -0.781 37.913 39.000 -0.510 0.000 0.975 391 F HN -0.095 nan 8.300 nan 0.000 0.476 392 F N 0.681 120.459 119.950 -0.287 0.000 2.146 392 F HA -0.094 4.435 4.527 0.003 0.000 0.298 392 F C 2.433 178.157 175.800 -0.127 0.000 1.096 392 F CA 1.762 59.529 58.000 -0.388 0.000 1.275 392 F CB -0.994 37.877 39.000 -0.215 0.000 1.008 392 F HN -0.053 nan 8.300 nan 0.000 0.480 393 K N 0.736 121.219 120.400 0.138 0.000 2.002 393 K HA -0.170 4.151 4.320 0.003 0.000 0.209 393 K C 1.659 178.284 176.600 0.041 0.000 1.048 393 K CA 2.046 58.385 56.287 0.087 0.000 0.930 393 K CB -0.598 31.935 32.500 0.056 0.000 0.714 393 K HN 0.039 nan 8.250 nan 0.000 0.438 394 D N -0.452 119.977 120.400 0.048 0.000 2.144 394 D HA -0.072 4.570 4.640 0.003 0.000 0.200 394 D C 1.895 178.186 176.300 -0.015 0.000 0.978 394 D CA 1.192 55.198 54.000 0.010 0.000 0.833 394 D CB -0.256 40.681 40.800 0.230 0.000 0.961 394 D HN 0.153 nan 8.370 nan 0.000 0.470 395 S N 0.422 116.145 115.700 0.038 0.000 2.368 395 S HA -0.121 4.351 4.470 0.003 0.000 0.225 395 S C 2.114 176.739 174.600 0.043 0.000 1.030 395 S CA 1.039 59.232 58.200 -0.011 0.000 0.999 395 S CB -0.241 62.699 63.200 -0.433 0.000 0.844 395 S HN 0.365 nan 8.310 nan 0.000 0.459 396 A N 2.210 125.119 122.820 0.149 0.000 1.908 396 A HA -0.198 4.124 4.320 0.003 0.000 0.218 396 A C 1.862 179.465 177.584 0.031 0.000 1.181 396 A CA 1.866 54.008 52.037 0.174 0.000 0.627 396 A CB -0.913 18.186 19.000 0.165 0.000 0.818 396 A HN 0.630 nan 8.150 nan 0.000 0.445 397 N N -1.734 116.943 118.700 -0.038 0.000 2.120 397 N HA -0.168 4.574 4.740 0.003 0.000 0.188 397 N C 1.584 177.030 175.510 -0.106 0.000 1.024 397 N CA 1.578 54.565 53.050 -0.106 0.000 0.852 397 N CB -0.328 38.046 38.487 -0.187 0.000 1.003 397 N HN 0.549 nan 8.380 nan 0.000 0.424 398 Y N 1.605 121.847 120.300 -0.097 0.000 2.181 398 Y HA -0.146 4.406 4.550 0.003 0.000 0.288 398 Y C 2.379 178.149 175.900 -0.216 0.000 1.146 398 Y CA 1.047 59.048 58.100 -0.165 0.000 1.164 398 Y CB -0.482 37.754 38.460 -0.375 0.000 0.982 398 Y HN 0.137 nan 8.280 nan 0.000 0.515 399 Q N -0.793 118.960 119.800 -0.079 0.000 2.124 399 Q HA -0.141 4.201 4.340 0.003 0.000 0.202 399 Q C 2.457 178.387 176.000 -0.116 0.000 0.977 399 Q CA 1.218 56.883 55.803 -0.230 0.000 0.850 399 Q CB -0.345 28.312 28.738 -0.134 0.000 0.901 399 Q HN 0.484 nan 8.270 nan 0.000 0.429 400 A N 1.202 124.016 122.820 -0.009 0.000 2.125 400 A HA -0.168 4.154 4.320 0.003 0.000 0.219 400 A C 1.596 179.204 177.584 0.040 0.000 1.156 400 A CA 1.156 53.214 52.037 0.035 0.000 0.671 400 A CB -0.118 18.895 19.000 0.021 0.000 0.794 400 A HN 0.175 nan 8.150 nan 0.000 0.459 401 K N -1.013 119.405 120.400 0.032 0.000 2.404 401 K HA 0.250 4.572 4.320 0.003 0.000 0.194 401 K C 0.055 176.691 176.600 0.059 0.000 1.023 401 K CA -0.075 56.248 56.287 0.059 0.000 1.094 401 K CB 0.130 32.688 32.500 0.097 0.000 0.841 401 K HN 0.493 nan 8.250 nan 0.000 0.523 402 M N 1.399 121.006 119.600 0.012 0.000 2.250 402 M HA 0.145 4.627 4.480 0.003 0.000 0.344 402 M C -0.104 176.280 176.300 0.140 0.000 1.150 402 M CA -0.019 55.289 55.300 0.014 0.000 1.147 402 M CB 0.878 33.319 32.600 -0.265 0.000 1.498 402 M HN -0.169 nan 8.290 nan 0.000 0.461 403 K N 1.112 121.606 120.400 0.157 0.000 2.218 403 K HA 0.322 4.644 4.320 0.003 0.000 0.276 403 K C -0.485 176.268 176.600 0.255 0.000 1.022 403 K CA -0.337 56.049 56.287 0.165 0.000 0.946 403 K CB 0.919 33.483 32.500 0.108 0.000 1.000 403 K HN 0.571 nan 8.250 nan 0.000 0.468 404 S N 3.050 118.851 115.700 0.168 0.000 2.586 404 S HA 0.321 4.793 4.470 0.003 0.000 0.274 404 S C -2.060 172.507 174.600 -0.054 0.000 1.281 404 S CA -1.169 57.065 58.200 0.056 0.000 1.035 404 S CB 0.631 63.809 63.200 -0.036 0.000 0.962 404 S HN 0.486 nan 8.310 nan 0.000 0.512 405 P HA 0.446 nan 4.420 nan 0.000 0.285 405 P C -1.132 176.081 177.300 -0.146 0.000 1.259 405 P CA -0.528 62.320 63.100 -0.421 0.000 0.794 405 P CB 0.316 31.401 31.700 -1.025 0.000 0.940 406 F N 0.788 120.783 119.950 0.074 0.000 2.579 406 F HA 0.677 5.205 4.527 0.003 0.000 0.324 406 F C -1.406 174.696 175.800 0.504 0.000 1.058 406 F CA -1.503 56.666 58.000 0.282 0.000 0.944 406 F CB 1.566 40.677 39.000 0.185 0.000 1.245 406 F HN 0.193 nan 8.300 nan 0.000 0.477 407 Y N 2.086 122.738 120.300 0.587 0.000 2.376 407 Y HA 0.591 5.142 4.550 0.003 0.000 0.326 407 Y C -1.189 174.928 175.900 0.361 0.000 0.970 407 Y CA -1.571 56.745 58.100 0.360 0.000 1.248 407 Y CB 1.172 39.708 38.460 0.126 0.000 1.117 407 Y HN 0.814 nan 8.280 nan 0.000 0.476 408 S N 6.206 122.107 115.700 0.336 0.000 2.552 408 S HA 0.360 4.832 4.470 0.003 0.000 0.314 408 S C -1.692 172.982 174.600 0.124 0.000 1.099 408 S CA -0.476 57.827 58.200 0.173 0.000 1.070 408 S CB 0.230 63.592 63.200 0.270 0.000 0.998 408 S HN 0.895 nan 8.310 nan 0.000 0.474 409 H N 5.713 124.717 119.070 -0.110 0.000 2.551 409 H HA 0.468 5.025 4.556 0.003 0.000 0.321 409 H C -1.016 174.352 175.328 0.067 0.000 1.028 409 H CA -0.879 55.150 56.048 -0.032 0.000 1.215 409 H CB 0.619 30.280 29.762 -0.169 0.000 1.414 409 H HN 0.477 nan 8.280 nan 0.000 0.480 410 L N 7.748 129.120 121.223 0.249 0.000 2.265 410 L HA 0.335 4.677 4.340 0.003 0.000 0.289 410 L C -0.273 176.672 176.870 0.126 0.000 1.033 410 L CA -0.577 54.383 54.840 0.201 0.000 0.814 410 L CB 1.341 43.469 42.059 0.114 0.000 1.203 410 L HN 0.583 nan 8.230 nan 0.000 0.423 411 I N 3.137 123.673 120.570 -0.058 0.000 2.312 411 I HA 0.208 4.380 4.170 0.003 0.000 0.290 411 I C 0.909 176.907 176.117 -0.198 0.000 1.008 411 I CA -0.293 60.807 61.300 -0.332 0.000 1.226 411 I CB 1.694 39.225 38.000 -0.781 0.000 1.371 411 I HN 0.625 nan 8.210 nan 0.000 0.468 412 T N 2.935 117.552 114.554 0.105 0.000 2.770 412 T HA 0.423 4.775 4.350 0.003 0.000 0.281 412 T C 0.258 174.964 174.700 0.011 0.000 0.981 412 T CA -0.338 61.682 62.100 -0.134 0.000 0.955 412 T CB 2.084 70.959 68.868 0.012 0.000 1.060 412 T HN 0.475 nan 8.240 nan 0.000 0.531 413 L N -1.629 119.562 121.223 -0.054 0.000 3.174 413 L HA 0.246 4.587 4.340 0.003 0.000 0.313 413 L C 2.184 179.082 176.870 0.047 0.000 1.021 413 L CA 0.679 55.515 54.840 -0.007 0.000 1.269 413 L CB -0.550 41.368 42.059 -0.235 0.000 2.173 413 L HN 0.870 nan 8.230 nan 0.000 0.591 414 T N 0.068 114.651 114.554 0.048 0.000 2.867 414 T HA -0.090 4.262 4.350 0.003 0.000 0.268 414 T C 0.982 175.780 174.700 0.164 0.000 1.057 414 T CA 1.423 63.564 62.100 0.068 0.000 1.136 414 T CB -0.397 68.520 68.868 0.082 0.000 0.874 414 T HN 0.190 nan 8.240 nan 0.000 0.466 415 N N 2.115 120.955 118.700 0.233 0.000 3.254 415 N HA -0.020 4.722 4.740 0.003 0.000 0.308 415 N C -0.720 175.109 175.510 0.532 0.000 1.281 415 N CA -0.014 53.245 53.050 0.349 0.000 1.212 415 N CB -0.420 38.193 38.487 0.210 0.000 1.478 415 N HN 0.377 nan 8.380 nan 0.000 0.548 416 H N 1.006 120.226 119.070 0.250 0.000 2.717 416 H HA 0.096 4.654 4.556 0.003 0.000 0.366 416 H C -0.979 173.937 175.328 -0.686 0.000 1.132 416 H CA -0.747 55.291 56.048 -0.016 0.000 1.180 416 H CB 0.799 30.576 29.762 0.026 0.000 1.678 416 H HN 0.240 nan 8.280 nan 0.000 0.537 417 Y N 6.097 125.641 120.300 -1.261 0.000 2.904 417 Y HA -0.021 4.531 4.550 0.003 0.000 0.336 417 Y C -1.383 174.332 175.900 -0.307 0.000 1.263 417 Y CA -0.506 56.941 58.100 -1.089 0.000 1.547 417 Y CB 0.847 38.983 38.460 -0.540 0.000 1.272 417 Y HN 0.470 nan 8.280 nan 0.000 0.596 418 P HA 0.023 nan 4.420 nan 0.000 0.255 418 P C -0.821 176.140 177.300 -0.565 0.000 1.301 418 P CA 0.275 62.578 63.100 -1.328 0.000 0.817 418 P CB -0.349 30.822 31.700 -0.882 0.000 1.259 419 F N -1.793 118.087 119.950 -0.116 0.000 2.890 419 F HA -0.158 4.371 4.527 0.003 0.000 0.333 419 F C 0.478 176.246 175.800 -0.052 0.000 1.012 419 F CA 0.528 58.521 58.000 -0.012 0.000 1.090 419 F CB -3.104 35.947 39.000 0.086 0.000 1.281 419 F HN -0.009 nan 8.300 nan 0.000 0.786 420 T N 1.278 115.841 114.554 0.014 0.000 2.824 420 T HA 0.771 5.123 4.350 0.003 0.000 0.280 420 T C -0.835 173.831 174.700 -0.056 0.000 0.995 420 T CA -0.598 61.486 62.100 -0.027 0.000 1.009 420 T CB 1.233 70.059 68.868 -0.069 0.000 0.955 420 T HN 0.371 nan 8.240 nan 0.000 0.452 421 L N 4.194 125.377 121.223 -0.067 0.000 2.455 421 L HA 0.497 4.839 4.340 0.003 0.000 0.264 421 L C -0.937 175.876 176.870 -0.095 0.000 0.968 421 L CA -0.524 54.239 54.840 -0.129 0.000 0.827 421 L CB 2.237 44.208 42.059 -0.146 0.000 1.317 421 L HN 0.633 nan 8.230 nan 0.000 0.407 422 D N 3.198 123.532 120.400 -0.110 0.000 2.455 422 D HA -0.038 4.604 4.640 0.003 0.000 0.241 422 D C 0.798 177.069 176.300 -0.047 0.000 1.138 422 D CA 0.295 54.254 54.000 -0.068 0.000 0.877 422 D CB 1.351 42.113 40.800 -0.063 0.000 1.187 422 D HN 0.721 nan 8.370 nan 0.000 0.451 423 E N 2.204 122.389 120.200 -0.026 0.000 2.114 423 E HA -0.249 4.103 4.350 0.003 0.000 0.199 423 E C 1.225 177.823 176.600 -0.003 0.000 1.008 423 E CA 1.228 57.621 56.400 -0.011 0.000 0.810 423 E CB 0.279 29.975 29.700 -0.006 0.000 0.739 423 E HN 0.260 nan 8.360 nan 0.000 0.456 424 K N 0.312 120.709 120.400 -0.005 0.000 2.211 424 K HA -0.148 4.174 4.320 0.003 0.000 0.204 424 K C 1.303 177.917 176.600 0.022 0.000 1.047 424 K CA 1.203 57.494 56.287 0.007 0.000 0.935 424 K CB -0.027 32.475 32.500 0.004 0.000 0.728 424 K HN 0.283 nan 8.250 nan 0.000 0.452 425 D N 0.200 120.609 120.400 0.014 0.000 2.346 425 D HA 0.055 4.697 4.640 0.003 0.000 0.206 425 D C 0.480 176.840 176.300 0.101 0.000 1.001 425 D CA 0.150 54.185 54.000 0.059 0.000 0.871 425 D CB 0.184 40.964 40.800 -0.034 0.000 0.943 425 D HN 0.054 nan 8.370 nan 0.000 0.518 426 A N 0.664 123.511 122.820 0.045 0.000 2.388 426 A HA 0.401 4.723 4.320 0.003 0.000 0.257 426 A C 1.151 178.770 177.584 0.058 0.000 1.095 426 A CA 0.047 52.119 52.037 0.057 0.000 0.791 426 A CB 0.390 19.404 19.000 0.023 0.000 1.029 426 A HN 0.137 nan 8.150 nan 0.000 0.489 427 T N -0.430 114.160 114.554 0.061 0.000 3.111 427 T HA 0.440 4.792 4.350 0.003 0.000 0.284 427 T C 0.090 174.805 174.700 0.026 0.000 0.983 427 T CA 0.136 62.259 62.100 0.038 0.000 0.900 427 T CB -0.465 68.422 68.868 0.032 0.000 1.132 427 T HN 0.559 nan 8.240 nan 0.000 0.531 428 I N 1.202 121.789 120.570 0.028 0.000 2.686 428 I HA 0.485 4.657 4.170 0.003 0.000 0.295 428 I C -1.187 174.942 176.117 0.020 0.000 1.114 428 I CA -0.903 60.409 61.300 0.020 0.000 1.038 428 I CB 2.141 40.151 38.000 0.017 0.000 1.238 428 I HN -0.083 nan 8.210 nan 0.000 0.420 429 E N 5.455 125.665 120.200 0.018 0.000 2.373 429 E HA 0.227 4.578 4.350 0.003 0.000 0.263 429 E C -0.615 175.998 176.600 0.022 0.000 1.073 429 E CA -0.323 56.088 56.400 0.019 0.000 0.894 429 E CB 0.711 30.421 29.700 0.017 0.000 1.008 429 E HN 0.428 nan 8.360 nan 0.000 0.420 430 K N 0.733 121.147 120.400 0.024 0.000 2.336 430 K HA 0.070 4.392 4.320 0.003 0.000 0.262 430 K C 0.681 177.300 176.600 0.032 0.000 0.992 430 K CA -0.074 56.231 56.287 0.031 0.000 0.927 430 K CB 0.303 32.823 32.500 0.033 0.000 0.956 430 K HN 0.564 nan 8.250 nan 0.000 0.495 431 S N 0.282 116.006 115.700 0.040 0.000 2.606 431 S HA -0.042 4.430 4.470 0.003 0.000 0.257 431 S C 0.454 175.074 174.600 0.034 0.000 1.327 431 S CA -0.587 57.636 58.200 0.039 0.000 0.984 431 S CB 0.506 63.735 63.200 0.048 0.000 0.941 431 S HN 0.804 nan 8.310 nan 0.000 0.576 432 N N 0.028 118.746 118.700 0.030 0.000 2.541 432 N HA 0.068 4.810 4.740 0.003 0.000 0.297 432 N C 0.988 176.513 175.510 0.025 0.000 1.503 432 N CA 0.319 53.385 53.050 0.026 0.000 0.919 432 N CB 0.095 38.595 38.487 0.022 0.000 1.305 432 N HN 0.838 nan 8.380 nan 0.000 0.501 433 T N -3.461 111.111 114.554 0.029 0.000 3.023 433 T HA 0.141 4.493 4.350 0.003 0.000 0.266 433 T C 1.531 176.250 174.700 0.031 0.000 1.093 433 T CA 1.373 63.489 62.100 0.027 0.000 1.129 433 T CB 0.044 68.929 68.868 0.028 0.000 0.899 433 T HN 0.318 nan 8.240 nan 0.000 0.491 434 G N 1.090 109.912 108.800 0.036 0.000 2.241 434 G HA2 -0.227 3.735 3.960 0.003 0.000 0.244 434 G HA3 -0.227 3.735 3.960 0.003 0.000 0.244 434 G C -0.137 174.795 174.900 0.055 0.000 0.998 434 G CA 0.136 45.259 45.100 0.039 0.000 0.621 434 G HN 0.735 nan 8.290 nan 0.000 0.519 435 D N 1.220 121.661 120.400 0.068 0.000 2.316 435 D HA 0.613 5.255 4.640 0.003 0.000 0.245 435 D C 1.540 177.897 176.300 0.094 0.000 1.171 435 D CA 0.455 54.518 54.000 0.105 0.000 0.856 435 D CB 1.063 41.947 40.800 0.139 0.000 1.090 435 D HN 0.393 nan 8.370 nan 0.000 0.476 436 A N 3.444 126.323 122.820 0.099 0.000 2.015 436 A HA -0.125 4.197 4.320 0.003 0.000 0.219 436 A C 2.009 179.648 177.584 0.092 0.000 1.163 436 A CA 1.400 53.485 52.037 0.079 0.000 0.646 436 A CB -0.221 18.817 19.000 0.063 0.000 0.806 436 A HN 0.640 nan 8.150 nan 0.000 0.448 437 T N -0.444 114.177 114.554 0.111 0.000 2.701 437 T HA -0.099 4.253 4.350 0.003 0.000 0.263 437 T C 1.901 176.642 174.700 0.068 0.000 1.040 437 T CA 1.579 63.755 62.100 0.127 0.000 1.147 437 T CB -0.471 68.406 68.868 0.015 0.000 0.865 437 T HN 0.148 nan 8.240 nan 0.000 0.426 438 V N 2.296 122.186 119.914 -0.039 0.000 2.343 438 V HA -0.169 3.953 4.120 0.003 0.000 0.247 438 V C 2.342 178.472 176.094 0.059 0.000 1.051 438 V CA 1.769 64.047 62.300 -0.038 0.000 1.036 438 V CB -0.612 31.194 31.823 -0.029 0.000 0.654 438 V HN 0.412 nan 8.190 nan 0.000 0.451 439 D N 0.641 121.080 120.400 0.065 0.000 2.144 439 D HA -0.091 4.551 4.640 0.003 0.000 0.200 439 D C 2.202 178.549 176.300 0.078 0.000 0.978 439 D CA 1.600 55.641 54.000 0.067 0.000 0.833 439 D CB -0.557 40.276 40.800 0.055 0.000 0.961 439 D HN 0.476 nan 8.370 nan 0.000 0.470 440 G N -0.373 108.489 108.800 0.102 0.000 2.403 440 G HA2 -0.290 3.672 3.960 0.003 0.000 0.216 440 G HA3 -0.290 3.672 3.960 0.003 0.000 0.216 440 G C 1.560 176.540 174.900 0.133 0.000 1.154 440 G CA 0.285 45.460 45.100 0.124 0.000 0.784 440 G HN 0.251 nan 8.290 nan 0.000 0.538 441 Y N 1.404 121.643 120.300 -0.102 0.000 2.193 441 Y HA -0.195 4.357 4.550 0.003 0.000 0.285 441 Y C 2.556 178.339 175.900 -0.195 0.000 1.166 441 Y CA 1.038 58.900 58.100 -0.396 0.000 1.181 441 Y CB 0.003 38.081 38.460 -0.637 0.000 0.976 441 Y HN 0.105 nan 8.280 nan 0.000 0.520 442 I N 0.363 120.928 120.570 -0.009 0.000 2.208 442 I HA -0.354 3.818 4.170 0.003 0.000 0.245 442 I C 2.251 178.326 176.117 -0.070 0.000 1.097 442 I CA 1.667 62.938 61.300 -0.047 0.000 1.363 442 I CB -1.516 36.501 38.000 0.029 0.000 1.051 442 I HN 0.425 nan 8.210 nan 0.000 0.413 443 Q N 0.100 119.887 119.800 -0.022 0.000 2.049 443 Q HA -0.147 4.194 4.340 0.003 0.000 0.198 443 Q C 2.221 178.232 176.000 0.018 0.000 0.971 443 Q CA 2.219 58.026 55.803 0.006 0.000 0.833 443 Q CB -0.281 28.469 28.738 0.019 0.000 0.896 443 Q HN 0.666 nan 8.270 nan 0.000 0.434 444 T N -1.065 113.489 114.554 -0.000 0.000 2.867 444 T HA -0.008 4.344 4.350 0.003 0.000 0.268 444 T C 1.994 176.701 174.700 0.012 0.000 1.057 444 T CA 0.946 63.074 62.100 0.046 0.000 1.136 444 T CB -0.212 68.735 68.868 0.132 0.000 0.874 444 T HN 0.247 nan 8.240 nan 0.000 0.466 445 A N 2.211 124.912 122.820 -0.198 0.000 1.898 445 A HA 0.023 4.345 4.320 0.003 0.000 0.216 445 A C 2.449 180.008 177.584 -0.042 0.000 1.181 445 A CA 1.801 53.707 52.037 -0.219 0.000 0.620 445 A CB -0.710 17.967 19.000 -0.538 0.000 0.819 445 A HN 0.470 nan 8.150 nan 0.000 0.442 446 R N -1.093 119.389 120.500 -0.030 0.000 2.081 446 R HA -0.190 4.152 4.340 0.003 0.000 0.235 446 R C 1.915 178.241 176.300 0.043 0.000 1.131 446 R CA 2.226 58.332 56.100 0.009 0.000 0.960 446 R CB -1.235 29.074 30.300 0.015 0.000 0.856 446 R HN 0.573 nan 8.270 nan 0.000 0.436 447 Y N 0.220 120.503 120.300 -0.028 0.000 2.128 447 Y HA -0.206 4.346 4.550 0.003 0.000 0.284 447 Y C 1.883 177.787 175.900 0.007 0.000 1.154 447 Y CA 2.031 60.126 58.100 -0.008 0.000 1.149 447 Y CB -0.491 37.972 38.460 0.004 0.000 0.976 447 Y HN 0.219 nan 8.280 nan 0.000 0.505 448 L N 0.750 122.038 121.223 0.110 0.000 2.046 448 L HA -0.185 4.157 4.340 0.003 0.000 0.208 448 L C 1.944 178.772 176.870 -0.069 0.000 1.077 448 L CA 2.558 57.431 54.840 0.055 0.000 0.747 448 L CB -1.213 40.913 42.059 0.111 0.000 0.896 448 L HN 0.376 nan 8.230 nan 0.000 0.432 449 D N -0.832 119.526 120.400 -0.069 0.000 2.123 449 D HA -0.236 4.406 4.640 0.003 0.000 0.196 449 D C 2.002 178.197 176.300 -0.174 0.000 0.992 449 D CA 1.676 55.614 54.000 -0.104 0.000 0.833 449 D CB 0.006 40.781 40.800 -0.042 0.000 0.954 449 D HN 0.562 nan 8.370 nan 0.000 0.455 450 E N -0.266 119.819 120.200 -0.192 0.000 2.072 450 E HA -0.139 4.213 4.350 0.003 0.000 0.191 450 E C 2.151 178.550 176.600 -0.334 0.000 0.985 450 E CA 0.849 57.096 56.400 -0.255 0.000 0.801 450 E CB -0.152 29.414 29.700 -0.224 0.000 0.750 450 E HN 0.373 nan 8.360 nan 0.000 0.452 451 A N 1.272 123.886 122.820 -0.344 0.000 1.902 451 A HA -0.174 4.148 4.320 0.003 0.000 0.217 451 A C 2.178 179.475 177.584 -0.478 0.000 1.181 451 A CA 1.102 52.977 52.037 -0.270 0.000 0.623 451 A CB -0.545 18.430 19.000 -0.042 0.000 0.818 451 A HN 0.240 nan 8.150 nan 0.000 0.443 452 L N 0.153 121.044 121.223 -0.554 0.000 2.046 452 L HA -0.150 4.192 4.340 0.003 0.000 0.208 452 L C 2.270 178.711 176.870 -0.715 0.000 1.077 452 L CA 2.750 57.150 54.840 -0.733 0.000 0.747 452 L CB -0.684 41.118 42.059 -0.428 0.000 0.896 452 L HN 0.613 nan 8.230 nan 0.000 0.432 453 E N -0.658 119.018 120.200 -0.874 0.000 2.058 453 E HA -0.330 4.022 4.350 0.003 0.000 0.194 453 E C 2.081 178.193 176.600 -0.813 0.000 0.997 453 E CA 1.535 57.090 56.400 -1.409 0.000 0.801 453 E CB -0.122 28.958 29.700 -1.034 0.000 0.746 453 E HN 0.598 nan 8.360 nan 0.000 0.450 454 E N -0.376 119.514 120.200 -0.517 0.000 2.106 454 E HA -0.213 4.139 4.350 0.003 0.000 0.192 454 E C 1.807 178.241 176.600 -0.278 0.000 0.984 454 E CA 1.209 57.407 56.400 -0.336 0.000 0.806 454 E CB -0.527 29.035 29.700 -0.230 0.000 0.750 454 E HN 0.454 nan 8.360 nan 0.000 0.458 455 Y N 0.583 120.602 120.300 -0.470 0.000 2.128 455 Y HA -0.192 4.359 4.550 0.003 0.000 0.284 455 Y C 1.813 177.549 175.900 -0.273 0.000 1.154 455 Y CA 1.702 59.564 58.100 -0.397 0.000 1.149 455 Y CB -0.262 37.744 38.460 -0.757 0.000 0.976 455 Y HN 0.077 nan 8.280 nan 0.000 0.505 456 I N 0.600 120.919 120.570 -0.419 0.000 2.226 456 I HA -0.306 3.866 4.170 0.003 0.000 0.245 456 I C 2.157 178.060 176.117 -0.357 0.000 1.100 456 I CA 1.656 62.755 61.300 -0.336 0.000 1.374 456 I CB -1.616 36.302 38.000 -0.137 0.000 1.057 456 I HN 0.329 nan 8.210 nan 0.000 0.413 457 N N 1.215 119.700 118.700 -0.357 0.000 2.104 457 N HA -0.201 4.541 4.740 0.003 0.000 0.190 457 N C 1.443 176.812 175.510 -0.234 0.000 1.024 457 N CA 1.528 54.408 53.050 -0.284 0.000 0.853 457 N CB -0.043 38.293 38.487 -0.252 0.000 1.008 457 N HN 0.228 nan 8.380 nan 0.000 0.424 458 D N -0.087 120.170 120.400 -0.238 0.000 2.117 458 D HA -0.089 4.553 4.640 0.003 0.000 0.197 458 D C 1.978 178.164 176.300 -0.191 0.000 0.987 458 D CA 0.590 54.480 54.000 -0.184 0.000 0.829 458 D CB -0.260 40.454 40.800 -0.144 0.000 0.961 458 D HN 0.311 nan 8.370 nan 0.000 0.460 459 L N 0.551 121.601 121.223 -0.289 0.000 2.042 459 L HA -0.181 4.161 4.340 0.003 0.000 0.210 459 L C 2.343 179.179 176.870 -0.056 0.000 1.076 459 L CA 1.193 55.928 54.840 -0.175 0.000 0.749 459 L CB -0.304 41.645 42.059 -0.183 0.000 0.893 459 L HN 0.009 nan 8.230 nan 0.000 0.432 460 K N 0.296 120.624 120.400 -0.120 0.000 2.057 460 K HA -0.179 4.143 4.320 0.003 0.000 0.207 460 K C 2.120 178.681 176.600 -0.065 0.000 1.049 460 K CA 1.323 57.549 56.287 -0.103 0.000 0.931 460 K CB -0.069 32.286 32.500 -0.242 0.000 0.714 460 K HN 0.258 nan 8.250 nan 0.000 0.440 461 K N 0.884 121.233 120.400 -0.084 0.000 2.148 461 K HA -0.104 4.218 4.320 0.003 0.000 0.204 461 K C 1.581 178.161 176.600 -0.034 0.000 1.050 461 K CA 1.132 57.383 56.287 -0.060 0.000 0.942 461 K CB 0.089 32.547 32.500 -0.070 0.000 0.724 461 K HN 0.054 nan 8.250 nan 0.000 0.446 462 K N -0.444 119.939 120.400 -0.028 0.000 2.404 462 K HA 0.067 4.389 4.320 0.003 0.000 0.194 462 K C 0.595 177.209 176.600 0.023 0.000 1.023 462 K CA 0.429 56.715 56.287 -0.003 0.000 1.094 462 K CB 0.780 33.279 32.500 -0.002 0.000 0.841 462 K HN 0.288 nan 8.250 nan 0.000 0.523 463 G N 1.643 110.458 108.800 0.025 0.000 2.176 463 G HA2 -0.253 3.708 3.960 0.003 0.000 0.252 463 G HA3 -0.253 3.708 3.960 0.003 0.000 0.252 463 G C 0.366 175.304 174.900 0.062 0.000 1.024 463 G CA 0.018 45.144 45.100 0.042 0.000 0.755 463 G HN 0.308 nan 8.290 nan 0.000 0.507 464 L N -1.409 119.862 121.223 0.080 0.000 2.769 464 L HA 0.351 4.693 4.340 0.003 0.000 0.240 464 L C 1.804 178.736 176.870 0.103 0.000 1.163 464 L CA -0.198 54.702 54.840 0.100 0.000 0.962 464 L CB -0.012 42.133 42.059 0.143 0.000 1.258 464 L HN 0.348 nan 8.230 nan 0.000 0.513 465 Y N 0.592 120.877 120.300 -0.024 0.000 2.265 465 Y HA -0.038 4.514 4.550 0.003 0.000 0.290 465 Y C 2.108 177.989 175.900 -0.032 0.000 1.137 465 Y CA 1.107 59.191 58.100 -0.027 0.000 1.147 465 Y CB 0.302 38.742 38.460 -0.033 0.000 1.104 465 Y HN 0.104 nan 8.280 nan 0.000 0.514 466 D N 0.237 120.649 120.400 0.020 0.000 2.149 466 D HA -0.188 4.454 4.640 0.003 0.000 0.198 466 D C 0.755 176.959 176.300 -0.160 0.000 0.990 466 D CA 1.793 55.741 54.000 -0.088 0.000 0.839 466 D CB -0.434 40.387 40.800 0.036 0.000 0.948 466 D HN 0.548 nan 8.370 nan 0.000 0.460 467 N N -0.572 118.063 118.700 -0.109 0.000 2.214 467 N HA 0.083 4.825 4.740 0.003 0.000 0.214 467 N C -0.544 174.893 175.510 -0.122 0.000 1.132 467 N CA -0.180 52.807 53.050 -0.105 0.000 0.856 467 N CB 0.817 39.263 38.487 -0.069 0.000 1.020 467 N HN -0.158 nan 8.380 nan 0.000 0.509 468 S N 0.526 116.137 115.700 -0.149 0.000 2.525 468 S HA 0.324 4.796 4.470 0.003 0.000 0.290 468 S C 0.218 174.732 174.600 -0.144 0.000 1.152 468 S CA -0.719 57.404 58.200 -0.130 0.000 1.072 468 S CB 2.183 65.334 63.200 -0.081 0.000 1.027 468 S HN -0.144 nan 8.310 nan 0.000 0.500 469 V N 4.175 124.042 119.914 -0.079 0.000 2.521 469 V HA 0.229 4.351 4.120 0.003 0.000 0.286 469 V C -0.105 175.986 176.094 -0.004 0.000 1.034 469 V CA 0.238 62.505 62.300 -0.055 0.000 1.045 469 V CB -0.116 31.707 31.823 0.000 0.000 0.974 469 V HN 0.665 nan 8.190 nan 0.000 0.480 470 I N 6.311 126.858 120.570 -0.039 0.000 2.418 470 I HA 0.470 4.642 4.170 0.003 0.000 0.287 470 I C -0.216 176.011 176.117 0.183 0.000 1.008 470 I CA -0.264 61.105 61.300 0.114 0.000 1.104 470 I CB 1.693 39.789 38.000 0.160 0.000 1.264 470 I HN 0.454 nan 8.210 nan 0.000 0.438 471 M N 6.783 126.517 119.600 0.223 0.000 2.436 471 M HA 0.624 5.106 4.480 0.003 0.000 0.331 471 M C -0.875 175.576 176.300 0.252 0.000 1.135 471 M CA -0.478 54.905 55.300 0.137 0.000 0.987 471 M CB 2.585 35.290 32.600 0.175 0.000 1.687 471 M HN 0.397 nan 8.290 nan 0.000 0.445 472 I N 2.788 123.469 120.570 0.186 0.000 2.582 472 I HA 0.548 4.720 4.170 0.003 0.000 0.292 472 I C -1.433 174.972 176.117 0.481 0.000 1.066 472 I CA -0.909 60.539 61.300 0.246 0.000 1.053 472 I CB 2.081 40.041 38.000 -0.067 0.000 1.241 472 I HN 0.696 nan 8.210 nan 0.000 0.421 473 Y N 2.705 123.172 120.300 0.278 0.000 2.521 473 Y HA 0.778 5.330 4.550 0.003 0.000 0.332 473 Y C -0.357 175.703 175.900 0.266 0.000 1.121 473 Y CA -1.212 57.114 58.100 0.378 0.000 1.037 473 Y CB 1.031 39.746 38.460 0.424 0.000 1.330 473 Y HN 0.572 nan 8.280 nan 0.000 0.452 474 G N 1.762 110.744 108.800 0.304 0.000 2.390 474 G HA2 0.298 4.260 3.960 0.003 0.000 0.270 474 G HA3 0.298 4.260 3.960 0.003 0.000 0.270 474 G C 0.073 175.067 174.900 0.157 0.000 1.211 474 G CA -0.034 45.149 45.100 0.139 0.000 0.842 474 G HN 0.897 nan 8.290 nan 0.000 0.519 475 D N 0.427 120.761 120.400 -0.111 0.000 2.137 475 D HA 0.027 4.668 4.640 0.003 0.000 0.202 475 D C 0.818 177.191 176.300 0.122 0.000 0.970 475 D CA 1.488 55.558 54.000 0.117 0.000 0.837 475 D CB -0.119 40.767 40.800 0.143 0.000 0.981 475 D HN 0.674 nan 8.370 nan 0.000 0.475 476 H N -3.574 115.480 119.070 -0.027 0.000 2.917 476 H HA 0.369 4.927 4.556 0.003 0.000 0.299 476 H C -1.030 174.091 175.328 -0.345 0.000 1.418 476 H CA -1.548 54.204 56.048 -0.494 0.000 1.138 476 H CB -0.249 29.215 29.762 -0.497 0.000 1.830 476 H HN -0.032 nan 8.280 nan 0.000 0.514 477 Y N 0.114 120.298 120.300 -0.194 0.000 2.578 477 Y HA 0.465 5.017 4.550 0.003 0.000 0.339 477 Y C 1.139 177.177 175.900 0.231 0.000 1.231 477 Y CA 0.107 58.237 58.100 0.049 0.000 1.461 477 Y CB 0.510 39.017 38.460 0.078 0.000 1.323 477 Y HN 0.924 nan 8.280 nan 0.000 0.590 478 G N 3.041 112.050 108.800 0.350 0.000 2.656 478 G HA2 0.143 4.105 3.960 0.003 0.000 0.211 478 G HA3 0.143 4.105 3.960 0.003 0.000 0.211 478 G C 0.117 175.221 174.900 0.340 0.000 1.137 478 G CA -0.107 45.215 45.100 0.370 0.000 0.802 478 G HN 0.516 nan 8.290 nan 0.000 0.527 479 I N 2.716 123.427 120.570 0.234 0.000 2.359 479 I HA 0.282 4.454 4.170 0.003 0.000 0.284 479 I C 0.623 176.959 176.117 0.366 0.000 1.018 479 I CA -1.084 60.306 61.300 0.150 0.000 1.173 479 I CB 0.583 38.510 38.000 -0.122 0.000 1.326 479 I HN 0.111 nan 8.210 nan 0.000 0.462 480 S N 4.606 120.579 115.700 0.455 0.000 2.641 480 S HA 0.245 4.717 4.470 0.003 0.000 0.261 480 S C 0.907 175.491 174.600 -0.027 0.000 1.257 480 S CA -0.327 57.987 58.200 0.190 0.000 0.983 480 S CB 1.191 64.531 63.200 0.234 0.000 0.990 480 S HN 0.594 nan 8.310 nan 0.000 0.572 481 E N 0.331 120.236 120.200 -0.492 0.000 2.409 481 E HA -0.089 4.263 4.350 0.003 0.000 0.198 481 E C 1.103 177.508 176.600 -0.324 0.000 1.024 481 E CA 0.420 56.472 56.400 -0.579 0.000 0.861 481 E CB -0.295 28.904 29.700 -0.834 0.000 0.788 481 E HN 0.534 nan 8.360 nan 0.000 0.521 482 N N 0.262 118.777 118.700 -0.309 0.000 2.348 482 N HA -0.137 4.605 4.740 0.003 0.000 0.185 482 N C 0.410 175.607 175.510 -0.522 0.000 1.019 482 N CA 1.065 53.856 53.050 -0.431 0.000 0.880 482 N CB -0.115 38.041 38.487 -0.552 0.000 0.965 482 N HN 0.379 nan 8.380 nan 0.000 0.437 483 H N -1.156 117.880 119.070 -0.056 0.000 2.487 483 H HA 0.301 4.859 4.556 0.003 0.000 0.290 483 H C 0.794 176.087 175.328 -0.060 0.000 1.081 483 H CA -0.354 55.675 56.048 -0.031 0.000 1.116 483 H CB 0.212 29.976 29.762 0.003 0.000 1.560 483 H HN 0.060 nan 8.280 nan 0.000 0.548 484 N N 0.777 119.452 118.700 -0.042 0.000 2.149 484 N HA -0.152 4.589 4.740 0.003 0.000 0.188 484 N C 1.402 176.891 175.510 -0.035 0.000 1.019 484 N CA 0.852 53.870 53.050 -0.052 0.000 0.857 484 N CB -0.008 38.421 38.487 -0.097 0.000 0.997 484 N HN 0.395 nan 8.380 nan 0.000 0.426 485 N N 0.936 119.619 118.700 -0.028 0.000 2.043 485 N HA -0.085 4.656 4.740 0.003 0.000 0.193 485 N C 1.602 177.109 175.510 -0.005 0.000 1.037 485 N CA 1.459 54.499 53.050 -0.017 0.000 0.851 485 N CB -0.565 37.914 38.487 -0.012 0.000 1.027 485 N HN 0.262 nan 8.380 nan 0.000 0.422 486 A N 0.741 123.572 122.820 0.017 0.000 1.930 486 A HA -0.024 4.298 4.320 0.003 0.000 0.217 486 A C 2.144 179.717 177.584 -0.019 0.000 1.175 486 A CA 1.044 53.092 52.037 0.018 0.000 0.627 486 A CB -0.272 18.761 19.000 0.055 0.000 0.815 486 A HN 0.105 nan 8.150 nan 0.000 0.443 487 M N -0.544 119.033 119.600 -0.039 0.000 2.229 487 M HA -0.106 4.376 4.480 0.003 0.000 0.264 487 M C 1.983 178.222 176.300 -0.101 0.000 1.063 487 M CA 1.631 56.861 55.300 -0.116 0.000 1.114 487 M CB -1.145 31.366 32.600 -0.149 0.000 1.387 487 M HN 0.726 nan 8.290 nan 0.000 0.420 488 E N 0.787 120.951 120.200 -0.060 0.000 2.077 488 E HA -0.204 4.148 4.350 0.003 0.000 0.193 488 E C 1.862 178.441 176.600 -0.035 0.000 0.989 488 E CA 1.333 57.705 56.400 -0.046 0.000 0.800 488 E CB 0.165 29.845 29.700 -0.033 0.000 0.746 488 E HN 0.461 nan 8.360 nan 0.000 0.452 489 K N 0.142 120.526 120.400 -0.026 0.000 2.026 489 K HA -0.162 4.160 4.320 0.003 0.000 0.208 489 K C 2.292 178.882 176.600 -0.017 0.000 1.048 489 K CA 1.209 57.487 56.287 -0.014 0.000 0.929 489 K CB -0.227 32.271 32.500 -0.004 0.000 0.713 489 K HN 0.139 nan 8.250 nan 0.000 0.439 490 L N 1.074 122.278 121.223 -0.031 0.000 2.027 490 L HA -0.113 4.229 4.340 0.003 0.000 0.206 490 L C 1.760 178.612 176.870 -0.030 0.000 1.074 490 L CA 1.643 56.467 54.840 -0.026 0.000 0.745 490 L CB -0.059 41.972 42.059 -0.046 0.000 0.898 490 L HN 0.117 nan 8.230 nan 0.000 0.433 491 L N -1.113 120.070 121.223 -0.067 0.000 2.585 491 L HA 0.318 4.660 4.340 0.003 0.000 0.226 491 L C 1.300 178.155 176.870 -0.025 0.000 1.113 491 L CA 0.444 55.251 54.840 -0.056 0.000 0.876 491 L CB -0.499 41.489 42.059 -0.117 0.000 1.072 491 L HN 0.464 nan 8.230 nan 0.000 0.468 492 G N 1.885 110.672 108.800 -0.022 0.000 2.246 492 G HA2 -0.267 3.695 3.960 0.003 0.000 0.273 492 G HA3 -0.267 3.695 3.960 0.003 0.000 0.273 492 G C -0.009 174.885 174.900 -0.010 0.000 1.055 492 G CA 0.669 45.763 45.100 -0.010 0.000 0.851 492 G HN 0.631 nan 8.290 nan 0.000 0.500 493 E N -1.626 118.562 120.200 -0.020 0.000 2.388 493 E HA 0.521 4.873 4.350 0.003 0.000 0.280 493 E C -0.330 176.255 176.600 -0.025 0.000 1.019 493 E CA -1.249 55.141 56.400 -0.017 0.000 0.806 493 E CB 0.925 30.619 29.700 -0.010 0.000 1.246 493 E HN 0.200 nan 8.360 nan 0.000 0.443 494 K N 2.508 122.895 120.400 -0.021 0.000 2.451 494 K HA 0.091 4.413 4.320 0.003 0.000 0.280 494 K C -0.101 176.481 176.600 -0.030 0.000 1.020 494 K CA -0.401 55.871 56.287 -0.025 0.000 1.008 494 K CB 0.417 32.905 32.500 -0.021 0.000 0.917 494 K HN 0.438 nan 8.250 nan 0.000 0.478 495 I N 5.969 126.519 120.570 -0.034 0.000 2.243 495 I HA -0.004 4.168 4.170 0.003 0.000 0.297 495 I C 0.816 176.914 176.117 -0.032 0.000 1.161 495 I CA -0.130 61.156 61.300 -0.023 0.000 1.298 495 I CB -0.965 37.027 38.000 -0.014 0.000 1.475 495 I HN 0.687 nan 8.210 nan 0.000 0.561 496 T N 3.526 118.056 114.554 -0.039 0.000 2.788 496 T HA 0.266 4.618 4.350 0.003 0.000 0.287 496 T C -1.516 173.147 174.700 -0.061 0.000 1.007 496 T CA -1.302 60.760 62.100 -0.063 0.000 1.005 496 T CB 0.884 69.697 68.868 -0.093 0.000 1.012 496 T HN 0.198 nan 8.240 nan 0.000 0.530 497 P HA -0.080 nan 4.420 nan 0.000 0.216 497 P C 1.666 178.908 177.300 -0.098 0.000 1.153 497 P CA 1.622 64.687 63.100 -0.058 0.000 0.858 497 P CB -0.349 31.317 31.700 -0.056 0.000 0.789 498 A N -0.341 122.284 122.820 -0.325 0.000 1.902 498 A HA -0.227 4.095 4.320 0.003 0.000 0.217 498 A C 2.286 179.786 177.584 -0.141 0.000 1.181 498 A CA 2.175 53.975 52.037 -0.396 0.000 0.623 498 A CB -1.120 17.379 19.000 -0.835 0.000 0.818 498 A HN 0.060 nan 8.150 nan 0.000 0.443 499 K N -0.739 119.603 120.400 -0.095 0.000 2.057 499 K HA -0.110 4.212 4.320 0.003 0.000 0.207 499 K C 1.596 178.208 176.600 0.020 0.000 1.049 499 K CA 1.624 57.897 56.287 -0.022 0.000 0.931 499 K CB -0.689 31.799 32.500 -0.021 0.000 0.714 499 K HN 0.350 nan 8.250 nan 0.000 0.440 500 F N 1.264 121.156 119.950 -0.097 0.000 2.126 500 F HA -0.205 4.324 4.527 0.003 0.000 0.299 500 F C 1.813 177.579 175.800 -0.056 0.000 1.096 500 F CA 2.069 60.011 58.000 -0.095 0.000 1.255 500 F CB -0.756 38.165 39.000 -0.132 0.000 0.997 500 F HN 0.048 nan 8.300 nan 0.000 0.479 501 T N -0.027 114.489 114.554 -0.063 0.000 2.684 501 T HA -0.214 4.138 4.350 0.003 0.000 0.267 501 T C 1.531 176.240 174.700 0.015 0.000 1.036 501 T CA 1.704 63.738 62.100 -0.110 0.000 1.148 501 T CB -0.458 68.408 68.868 -0.003 0.000 0.863 501 T HN 0.249 nan 8.240 nan 0.000 0.436 502 D N 1.053 121.500 120.400 0.078 0.000 2.149 502 D HA -0.028 4.614 4.640 0.003 0.000 0.198 502 D C 1.897 178.258 176.300 0.101 0.000 0.990 502 D CA 0.746 54.857 54.000 0.184 0.000 0.839 502 D CB -0.284 40.590 40.800 0.124 0.000 0.948 502 D HN 0.341 nan 8.370 nan 0.000 0.460 503 L N 0.683 121.879 121.223 -0.046 0.000 2.551 503 L HA -0.003 4.339 4.340 0.003 0.000 0.228 503 L C 1.587 178.413 176.870 -0.074 0.000 1.153 503 L CA 0.266 55.071 54.840 -0.059 0.000 0.851 503 L CB -0.203 41.769 42.059 -0.145 0.000 0.959 503 L HN -0.015 nan 8.230 nan 0.000 0.451 504 N N 0.720 119.362 118.700 -0.097 0.000 2.521 504 N HA -0.018 4.724 4.740 0.003 0.000 0.188 504 N C 0.237 175.841 175.510 0.156 0.000 1.146 504 N CA 0.114 53.220 53.050 0.093 0.000 0.893 504 N CB 0.181 38.673 38.487 0.010 0.000 0.975 504 N HN 0.336 nan 8.380 nan 0.000 0.451 505 R N 0.723 121.129 120.500 -0.156 0.000 2.458 505 R HA -0.004 4.338 4.340 0.003 0.000 0.303 505 R C 1.200 177.505 176.300 0.007 0.000 1.013 505 R CA 0.477 56.341 56.100 -0.394 0.000 1.026 505 R CB 0.310 30.366 30.300 -0.407 0.000 0.948 505 R HN 0.183 nan 8.270 nan 0.000 0.417 506 T N -0.765 113.877 114.554 0.146 0.000 3.004 506 T HA 0.279 4.631 4.350 0.003 0.000 0.266 506 T C 0.779 175.727 174.700 0.413 0.000 0.986 506 T CA -0.019 62.279 62.100 0.329 0.000 0.902 506 T CB 0.811 69.915 68.868 0.393 0.000 1.118 506 T HN 0.806 nan 8.240 nan 0.000 0.522 507 G N 1.292 110.255 108.800 0.273 0.000 2.722 507 G HA2 0.132 4.094 3.960 0.003 0.000 0.686 507 G HA3 0.132 4.094 3.960 0.003 0.000 0.686 507 G C -1.063 173.738 174.900 -0.165 0.000 1.282 507 G CA -0.720 44.337 45.100 -0.071 0.000 0.817 507 G HN 0.606 nan 8.290 nan 0.000 0.605 508 F N 2.110 121.572 119.950 -0.812 0.000 2.574 508 F HA 0.783 5.312 4.527 0.003 0.000 0.313 508 F C -0.892 174.721 175.800 -0.311 0.000 1.130 508 F CA -1.528 56.055 58.000 -0.696 0.000 0.936 508 F CB 1.349 39.339 39.000 -1.684 0.000 1.219 508 F HN 0.624 nan 8.300 nan 0.000 0.445 509 W N 8.453 129.527 121.300 -0.377 0.000 2.739 509 W HA 0.659 5.321 4.660 0.003 0.000 0.331 509 W C -1.282 175.086 176.519 -0.252 0.000 1.049 509 W CA -0.984 56.306 57.345 -0.091 0.000 1.234 509 W CB 2.353 31.770 29.460 -0.072 0.000 1.404 509 W HN 0.425 nan 8.180 nan 0.000 0.477 510 I N 3.185 123.888 120.570 0.220 0.000 2.534 510 I HA 0.310 4.482 4.170 0.003 0.000 0.288 510 I C -0.909 175.207 176.117 -0.002 0.000 1.077 510 I CA -0.638 60.707 61.300 0.075 0.000 1.051 510 I CB 2.086 40.102 38.000 0.027 0.000 1.234 510 I HN 0.268 nan 8.210 nan 0.000 0.425 511 K N 8.232 128.395 120.400 -0.395 0.000 2.235 511 K HA 0.629 4.951 4.320 0.003 0.000 0.266 511 K C -1.589 174.820 176.600 -0.319 0.000 0.980 511 K CA -0.565 55.332 56.287 -0.650 0.000 0.849 511 K CB 1.254 32.911 32.500 -1.404 0.000 1.098 511 K HN 0.599 nan 8.250 nan 0.000 0.445 512 I N 6.384 126.830 120.570 -0.207 0.000 2.418 512 I HA 0.292 4.463 4.170 0.003 0.000 0.287 512 I C -2.225 173.800 176.117 -0.153 0.000 1.008 512 I CA -2.796 58.429 61.300 -0.125 0.000 1.104 512 I CB 1.948 39.925 38.000 -0.037 0.000 1.264 512 I HN 0.484 nan 8.210 nan 0.000 0.438 513 P HA 0.071 nan 4.420 nan 0.000 0.264 513 P C 0.883 178.113 177.300 -0.116 0.000 1.183 513 P CA 0.688 63.702 63.100 -0.143 0.000 0.763 513 P CB 0.590 32.215 31.700 -0.125 0.000 0.807 514 G N 1.188 109.924 108.800 -0.106 0.000 2.179 514 G HA2 -0.205 3.757 3.960 0.003 0.000 0.260 514 G HA3 -0.205 3.757 3.960 0.003 0.000 0.260 514 G C 0.026 174.859 174.900 -0.112 0.000 0.977 514 G CA -0.049 44.993 45.100 -0.097 0.000 0.641 514 G HN 0.516 nan 8.290 nan 0.000 0.533 515 K N 1.028 121.358 120.400 -0.116 0.000 2.259 515 K HA 0.618 4.940 4.320 0.003 0.000 0.252 515 K C 0.570 177.127 176.600 -0.072 0.000 0.936 515 K CA 0.027 56.244 56.287 -0.117 0.000 0.810 515 K CB 1.829 34.252 32.500 -0.128 0.000 1.143 515 K HN 0.521 nan 8.250 nan 0.000 0.427 516 S N 0.254 115.926 115.700 -0.047 0.000 2.585 516 S HA 0.401 4.873 4.470 0.003 0.000 0.273 516 S C 0.748 175.362 174.600 0.023 0.000 1.339 516 S CA -0.520 57.675 58.200 -0.010 0.000 1.028 516 S CB 0.969 64.169 63.200 0.000 0.000 0.906 516 S HN 0.626 nan 8.310 nan 0.000 0.528 517 G N 0.170 108.996 108.800 0.043 0.000 2.535 517 G HA2 0.676 4.638 3.960 0.003 0.000 0.282 517 G HA3 0.676 4.638 3.960 0.003 0.000 0.282 517 G C 0.297 175.251 174.900 0.089 0.000 1.350 517 G CA -0.453 44.701 45.100 0.090 0.000 1.039 517 G HN 1.538 nan 8.290 nan 0.000 0.509 518 G N -1.996 106.865 108.800 0.103 0.000 2.333 518 G HA2 0.372 4.334 3.960 0.003 0.000 0.288 518 G HA3 0.372 4.334 3.960 0.003 0.000 0.288 518 G C -1.689 173.237 174.900 0.043 0.000 1.286 518 G CA -0.815 44.325 45.100 0.066 0.000 0.865 518 G HN 0.719 nan 8.290 nan 0.000 0.506 519 I N 1.453 122.015 120.570 -0.013 0.000 2.436 519 I HA 0.385 4.557 4.170 0.003 0.000 0.289 519 I C -0.760 175.227 176.117 -0.215 0.000 1.010 519 I CA -0.886 60.360 61.300 -0.091 0.000 1.098 519 I CB 2.076 40.066 38.000 -0.016 0.000 1.266 519 I HN 0.353 nan 8.210 nan 0.000 0.434 520 N N 5.130 123.541 118.700 -0.481 0.000 2.479 520 N HA 0.271 5.013 4.740 0.003 0.000 0.261 520 N C -0.219 175.009 175.510 -0.470 0.000 0.979 520 N CA -0.321 52.396 53.050 -0.556 0.000 0.930 520 N CB 1.091 38.962 38.487 -1.027 0.000 1.172 520 N HN 0.556 nan 8.380 nan 0.000 0.499 521 N N 1.225 119.803 118.700 -0.205 0.000 2.449 521 N HA -0.066 4.676 4.740 0.003 0.000 0.191 521 N C -0.413 175.105 175.510 0.013 0.000 1.161 521 N CA -0.088 52.898 53.050 -0.107 0.000 0.863 521 N CB 0.316 38.793 38.487 -0.018 0.000 0.980 521 N HN 0.559 nan 8.380 nan 0.000 0.458 522 E N 1.049 121.283 120.200 0.056 0.000 2.558 522 E HA -0.099 4.253 4.350 0.003 0.000 0.255 522 E C -0.911 175.833 176.600 0.240 0.000 0.968 522 E CA 0.257 56.770 56.400 0.189 0.000 0.939 522 E CB 0.207 29.984 29.700 0.130 0.000 0.921 522 E HN 0.166 nan 8.360 nan 0.000 0.477 523 Y N 2.792 123.201 120.300 0.182 0.000 2.465 523 Y HA 0.385 4.937 4.550 0.003 0.000 0.331 523 Y C 0.634 176.671 175.900 0.229 0.000 1.102 523 Y CA 0.450 58.684 58.100 0.222 0.000 1.358 523 Y CB 0.942 39.501 38.460 0.164 0.000 1.213 523 Y HN 0.585 nan 8.280 nan 0.000 0.525 524 A N 2.242 125.217 122.820 0.258 0.000 2.610 524 A HA 0.844 5.166 4.320 0.003 0.000 0.291 524 A C -0.713 176.700 177.584 -0.285 0.000 1.086 524 A CA -0.181 51.891 52.037 0.057 0.000 0.677 524 A CB 1.146 20.118 19.000 -0.047 0.000 1.278 524 A HN 0.799 nan 8.150 nan 0.000 0.414 525 G N -1.334 107.216 108.800 -0.415 0.000 2.714 525 G HA2 0.504 4.466 3.960 0.003 0.000 0.292 525 G HA3 0.504 4.466 3.960 0.003 0.000 0.292 525 G C 0.008 174.508 174.900 -0.667 0.000 1.308 525 G CA -0.325 44.434 45.100 -0.568 0.000 0.964 525 G HN 0.701 nan 8.290 nan 0.000 0.484 526 Q N -0.841 118.704 119.800 -0.426 0.000 2.234 526 Q HA -0.149 4.193 4.340 0.003 0.000 0.206 526 Q C 2.704 178.603 176.000 -0.168 0.000 0.980 526 Q CA 1.678 57.394 55.803 -0.145 0.000 0.869 526 Q CB -0.243 28.518 28.738 0.038 0.000 0.912 526 Q HN 0.550 nan 8.270 nan 0.000 0.436 527 V N -1.313 118.480 119.914 -0.201 0.000 2.688 527 V HA -0.213 3.909 4.120 0.003 0.000 0.256 527 V C 1.100 177.102 176.094 -0.154 0.000 1.084 527 V CA 1.858 64.038 62.300 -0.200 0.000 1.103 527 V CB -0.375 31.311 31.823 -0.229 0.000 0.688 527 V HN 0.155 nan 8.190 nan 0.000 0.480 528 D N 0.307 120.609 120.400 -0.163 0.000 2.347 528 D HA 0.051 4.693 4.640 0.003 0.000 0.213 528 D C 2.137 178.303 176.300 -0.224 0.000 0.985 528 D CA 0.932 54.845 54.000 -0.143 0.000 0.879 528 D CB 0.446 41.194 40.800 -0.085 0.000 0.919 528 D HN 0.487 nan 8.370 nan 0.000 0.526 529 V N 1.253 121.008 119.914 -0.266 0.000 2.307 529 V HA -0.230 3.892 4.120 0.003 0.000 0.245 529 V C 2.528 178.488 176.094 -0.224 0.000 1.045 529 V CA 1.358 63.466 62.300 -0.320 0.000 1.024 529 V CB -0.443 31.171 31.823 -0.349 0.000 0.651 529 V HN 0.204 nan 8.190 nan 0.000 0.449 530 M N 1.147 120.621 119.600 -0.211 0.000 2.065 530 M HA -0.121 4.361 4.480 0.003 0.000 0.259 530 M C -0.287 175.881 176.300 -0.221 0.000 1.069 530 M CA 2.466 57.636 55.300 -0.217 0.000 1.110 530 M CB -1.171 31.296 32.600 -0.222 0.000 1.328 530 M HN 0.237 nan 8.290 nan 0.000 0.405 531 P HA -0.085 nan 4.420 nan 0.000 0.220 531 P C 1.186 178.267 177.300 -0.365 0.000 1.148 531 P CA 1.609 64.516 63.100 -0.323 0.000 0.803 531 P CB -0.406 31.130 31.700 -0.274 0.000 0.782 532 T N 0.725 115.157 114.554 -0.203 0.000 2.708 532 T HA -0.095 4.257 4.350 0.003 0.000 0.266 532 T C 1.883 176.585 174.700 0.004 0.000 1.037 532 T CA 1.049 63.109 62.100 -0.067 0.000 1.146 532 T CB -0.555 68.255 68.868 -0.096 0.000 0.865 532 T HN -0.041 nan 8.240 nan 0.000 0.435 533 I N 1.148 121.679 120.570 -0.065 0.000 2.226 533 I HA -0.061 4.111 4.170 0.003 0.000 0.245 533 I C 2.379 178.442 176.117 -0.090 0.000 1.100 533 I CA 1.168 62.421 61.300 -0.079 0.000 1.374 533 I CB -1.349 36.542 38.000 -0.182 0.000 1.057 533 I HN 0.264 nan 8.210 nan 0.000 0.413 534 L N -0.375 120.776 121.223 -0.122 0.000 2.046 534 L HA -0.249 4.093 4.340 0.003 0.000 0.208 534 L C 2.624 179.579 176.870 0.141 0.000 1.077 534 L CA 1.479 56.290 54.840 -0.048 0.000 0.747 534 L CB -0.838 41.185 42.059 -0.060 0.000 0.896 534 L HN 0.340 nan 8.230 nan 0.000 0.432 535 H N -0.589 118.535 119.070 0.091 0.000 2.389 535 H HA -0.126 4.431 4.556 0.003 0.000 0.299 535 H C 2.412 177.822 175.328 0.136 0.000 1.081 535 H CA 0.754 56.911 56.048 0.181 0.000 1.345 535 H CB 0.101 29.994 29.762 0.219 0.000 1.393 535 H HN 0.251 nan 8.280 nan 0.000 0.520 536 L N 0.354 121.707 121.223 0.217 0.000 2.079 536 L HA -0.177 4.165 4.340 0.003 0.000 0.210 536 L C 2.754 179.640 176.870 0.028 0.000 1.081 536 L CA 0.802 55.717 54.840 0.124 0.000 0.752 536 L CB -0.317 41.808 42.059 0.109 0.000 0.896 536 L HN 0.327 nan 8.230 nan 0.000 0.433 537 A N -0.583 122.243 122.820 0.009 0.000 2.119 537 A HA 0.139 4.461 4.320 0.003 0.000 0.217 537 A C 1.742 179.284 177.584 -0.070 0.000 1.153 537 A CA 1.002 53.026 52.037 -0.020 0.000 0.692 537 A CB -0.490 18.487 19.000 -0.039 0.000 0.799 537 A HN 0.554 nan 8.150 nan 0.000 0.458 538 G N -1.266 107.464 108.800 -0.117 0.000 2.142 538 G HA2 -0.186 3.776 3.960 0.003 0.000 0.225 538 G HA3 -0.186 3.776 3.960 0.003 0.000 0.225 538 G C -0.047 174.826 174.900 -0.046 0.000 1.015 538 G CA 0.145 45.030 45.100 -0.358 0.000 0.716 538 G HN 0.444 nan 8.290 nan 0.000 0.508 539 I N 1.030 121.679 120.570 0.131 0.000 2.331 539 I HA 0.254 4.426 4.170 0.003 0.000 0.292 539 I C 0.145 176.454 176.117 0.321 0.000 0.998 539 I CA -0.814 60.608 61.300 0.203 0.000 1.267 539 I CB 1.257 39.359 38.000 0.171 0.000 1.386 539 I HN 0.037 nan 8.210 nan 0.000 0.476 540 D N 4.677 125.233 120.400 0.259 0.000 2.383 540 D HA 0.017 4.659 4.640 0.003 0.000 0.252 540 D C 0.863 177.282 176.300 0.199 0.000 1.166 540 D CA 0.144 54.267 54.000 0.206 0.000 0.879 540 D CB 1.151 42.016 40.800 0.108 0.000 1.164 540 D HN 0.666 nan 8.370 nan 0.000 0.462 541 T N 0.146 114.845 114.554 0.241 0.000 3.129 541 T HA 0.038 4.390 4.350 0.003 0.000 0.267 541 T C 1.495 176.216 174.700 0.036 0.000 1.018 541 T CA -0.314 61.932 62.100 0.243 0.000 0.903 541 T CB -0.057 69.019 68.868 0.347 0.000 1.067 541 T HN 0.513 nan 8.240 nan 0.000 0.549 542 K N 1.950 122.336 120.400 -0.023 0.000 2.211 542 K HA -0.123 4.199 4.320 0.003 0.000 0.204 542 K C 1.287 177.838 176.600 -0.082 0.000 1.047 542 K CA 1.749 58.012 56.287 -0.040 0.000 0.935 542 K CB -0.548 31.931 32.500 -0.034 0.000 0.728 542 K HN 0.393 nan 8.250 nan 0.000 0.452 543 N N -0.718 117.848 118.700 -0.224 0.000 2.280 543 N HA 0.060 4.802 4.740 0.003 0.000 0.192 543 N C -0.908 174.544 175.510 -0.096 0.000 1.109 543 N CA -0.356 52.600 53.050 -0.155 0.000 0.855 543 N CB 0.275 38.643 38.487 -0.197 0.000 0.974 543 N HN 0.090 nan 8.380 nan 0.000 0.482 544 Y N 1.075 121.453 120.300 0.130 0.000 2.313 544 Y HA 0.257 4.809 4.550 0.003 0.000 0.332 544 Y C 0.197 176.144 175.900 0.079 0.000 1.071 544 Y CA -1.192 56.977 58.100 0.114 0.000 1.169 544 Y CB 0.648 39.122 38.460 0.023 0.000 1.192 544 Y HN -0.035 nan 8.280 nan 0.000 0.487 545 L N 5.847 127.261 121.223 0.318 0.000 2.363 545 L HA 0.359 4.701 4.340 0.003 0.000 0.286 545 L C -1.013 175.890 176.870 0.056 0.000 1.106 545 L CA 0.319 55.232 54.840 0.121 0.000 0.859 545 L CB -0.410 41.746 42.059 0.163 0.000 1.223 545 L HN 0.684 nan 8.230 nan 0.000 0.446 546 M N 3.903 123.434 119.600 -0.115 0.000 2.446 546 M HA 0.273 4.755 4.480 0.003 0.000 0.294 546 M C -0.471 175.658 176.300 -0.285 0.000 1.158 546 M CA -0.417 54.820 55.300 -0.104 0.000 0.899 546 M CB 2.299 34.874 32.600 -0.042 0.000 1.687 546 M HN 0.305 nan 8.290 nan 0.000 0.455 547 F N 0.117 120.077 119.950 0.016 0.000 2.619 547 F HA 0.262 4.792 4.527 0.003 0.000 0.293 547 F C 1.689 177.473 175.800 -0.026 0.000 1.119 547 F CA 0.015 58.037 58.000 0.037 0.000 1.445 547 F CB 0.203 39.286 39.000 0.138 0.000 1.119 547 F HN 0.650 nan 8.300 nan 0.000 0.573 548 G N -0.196 108.639 108.800 0.058 0.000 2.547 548 G HA2 0.487 4.449 3.960 0.003 0.000 0.291 548 G HA3 0.487 4.449 3.960 0.003 0.000 0.291 548 G C -0.543 174.329 174.900 -0.046 0.000 1.211 548 G CA -0.072 45.017 45.100 -0.018 0.000 0.950 548 G HN 0.088 nan 8.290 nan 0.000 0.504 549 T N -2.190 112.342 114.554 -0.037 0.000 2.903 549 T HA 0.431 4.783 4.350 0.003 0.000 0.299 549 T C -0.885 173.864 174.700 0.082 0.000 1.093 549 T CA -0.775 61.323 62.100 -0.003 0.000 1.002 549 T CB 2.072 70.918 68.868 -0.036 0.000 1.127 549 T HN 0.430 nan 8.240 nan 0.000 0.488 550 D N 1.047 121.479 120.400 0.053 0.000 2.472 550 D HA 0.026 4.668 4.640 0.003 0.000 0.248 550 D C 1.269 177.586 176.300 0.028 0.000 1.174 550 D CA -0.216 53.806 54.000 0.037 0.000 0.883 550 D CB 0.328 41.245 40.800 0.195 0.000 1.149 550 D HN 0.576 nan 8.370 nan 0.000 0.488 551 L N 3.290 124.374 121.223 -0.232 0.000 2.127 551 L HA -0.188 4.154 4.340 0.003 0.000 0.211 551 L C 1.620 178.191 176.870 -0.499 0.000 1.089 551 L CA 0.833 55.324 54.840 -0.582 0.000 0.757 551 L CB -0.312 41.199 42.059 -0.914 0.000 0.899 551 L HN 0.445 nan 8.230 nan 0.000 0.434 552 F N -0.665 119.240 119.950 -0.075 0.000 2.776 552 F HA 0.056 4.585 4.527 0.003 0.000 0.300 552 F C 1.675 177.484 175.800 0.016 0.000 1.116 552 F CA -0.449 57.472 58.000 -0.132 0.000 1.375 552 F CB -0.371 38.319 39.000 -0.518 0.000 1.109 552 F HN -0.047 nan 8.300 nan 0.000 0.585 553 S N 0.342 116.166 115.700 0.206 0.000 2.565 553 S HA 0.137 4.608 4.470 0.003 0.000 0.276 553 S C 1.314 176.016 174.600 0.170 0.000 1.326 553 S CA -0.795 57.523 58.200 0.197 0.000 1.045 553 S CB 1.293 64.611 63.200 0.196 0.000 0.918 553 S HN 0.020 nan 8.310 nan 0.000 0.505 554 K N 2.872 123.357 120.400 0.142 0.000 2.152 554 K HA -0.069 4.253 4.320 0.003 0.000 0.206 554 K C 1.835 178.500 176.600 0.108 0.000 1.048 554 K CA 1.543 57.901 56.287 0.118 0.000 0.933 554 K CB -1.042 31.512 32.500 0.090 0.000 0.721 554 K HN 0.885 nan 8.250 nan 0.000 0.447 555 G N 0.751 109.608 108.800 0.095 0.000 3.088 555 G HA2 -0.126 3.836 3.960 0.003 0.000 0.212 555 G HA3 -0.126 3.836 3.960 0.003 0.000 0.212 555 G C 0.303 175.240 174.900 0.062 0.000 1.173 555 G CA -0.315 44.822 45.100 0.061 0.000 0.779 555 G HN 0.390 nan 8.290 nan 0.000 0.540 556 H N 1.083 120.168 119.070 0.025 0.000 3.195 556 H HA -0.083 4.475 4.556 0.003 0.000 0.302 556 H C -0.283 175.043 175.328 -0.004 0.000 0.950 556 H CA 0.245 56.297 56.048 0.007 0.000 1.398 556 H CB 0.386 30.152 29.762 0.007 0.000 1.377 556 H HN 0.089 nan 8.280 nan 0.000 0.572 557 N N 4.530 122.859 118.700 -0.617 0.000 2.399 557 N HA -0.058 4.684 4.740 0.003 0.000 0.259 557 N C 0.016 175.167 175.510 -0.598 0.000 1.160 557 N CA 0.102 52.873 53.050 -0.465 0.000 0.946 557 N CB 0.348 38.649 38.487 -0.310 0.000 1.156 557 N HN 0.645 nan 8.380 nan 0.000 0.489 558 Q N 3.090 122.732 119.800 -0.263 0.000 3.170 558 Q HA 0.243 4.585 4.340 0.003 0.000 0.346 558 Q C -1.176 174.772 176.000 -0.085 0.000 1.333 558 Q CA -0.253 55.516 55.803 -0.057 0.000 0.958 558 Q CB 0.050 28.840 28.738 0.088 0.000 1.600 558 Q HN 0.316 nan 8.270 nan 0.000 0.482 559 V N 1.035 120.863 119.914 -0.144 0.000 2.638 559 V HA 0.361 4.483 4.120 0.003 0.000 0.306 559 V C -0.571 175.428 176.094 -0.159 0.000 1.052 559 V CA -0.824 61.380 62.300 -0.161 0.000 0.885 559 V CB 2.173 33.861 31.823 -0.224 0.000 0.999 559 V HN 0.033 nan 8.190 nan 0.000 0.424 560 V N 6.431 126.225 119.914 -0.200 0.000 2.305 560 V HA 0.356 4.478 4.120 0.003 0.000 0.275 560 V C -2.508 173.276 176.094 -0.516 0.000 1.020 560 V CA -1.910 60.217 62.300 -0.289 0.000 0.811 560 V CB 1.444 33.086 31.823 -0.302 0.000 1.031 560 V HN 0.701 nan 8.190 nan 0.000 0.439 561 P HA 0.280 nan 4.420 nan 0.000 0.271 561 P C -0.809 176.330 177.300 -0.267 0.000 1.216 561 P CA 0.098 63.016 63.100 -0.304 0.000 0.776 561 P CB 0.370 31.921 31.700 -0.248 0.000 0.881 562 F N 1.318 121.282 119.950 0.023 0.000 2.483 562 F HA 0.464 4.993 4.527 0.003 0.000 0.329 562 F C 1.781 177.569 175.800 -0.020 0.000 1.064 562 F CA -1.077 56.930 58.000 0.012 0.000 0.986 562 F CB 0.792 39.796 39.000 0.007 0.000 1.218 562 F HN 0.149 nan 8.300 nan 0.000 0.484 563 R N 1.726 122.364 120.500 0.230 0.000 2.152 563 R HA -0.147 4.195 4.340 0.003 0.000 0.232 563 R C 1.351 177.697 176.300 0.076 0.000 1.117 563 R CA 1.764 57.926 56.100 0.103 0.000 0.981 563 R CB -0.630 29.757 30.300 0.146 0.000 0.870 563 R HN 0.678 nan 8.270 nan 0.000 0.451 564 N N -0.952 117.827 118.700 0.132 0.000 2.398 564 N HA 0.093 4.835 4.740 0.003 0.000 0.188 564 N C 0.903 176.475 175.510 0.102 0.000 1.122 564 N CA 0.860 53.972 53.050 0.103 0.000 0.866 564 N CB 0.249 38.801 38.487 0.109 0.000 0.970 564 N HN 0.311 nan 8.380 nan 0.000 0.462 565 G N -0.605 108.265 108.800 0.116 0.000 2.217 565 G HA2 -0.263 3.699 3.960 0.003 0.000 0.246 565 G HA3 -0.263 3.699 3.960 0.003 0.000 0.246 565 G C -0.377 174.693 174.900 0.283 0.000 0.990 565 G CA 0.175 45.362 45.100 0.145 0.000 0.627 565 G HN 0.464 nan 8.290 nan 0.000 0.522 566 D N 0.421 120.981 120.400 0.266 0.000 2.362 566 D HA 0.584 5.226 4.640 0.003 0.000 0.238 566 D C 0.555 177.073 176.300 0.363 0.000 1.212 566 D CA 1.133 55.319 54.000 0.310 0.000 0.902 566 D CB 0.425 41.425 40.800 0.333 0.000 1.180 566 D HN 0.711 nan 8.370 nan 0.000 0.445 567 F N -1.443 118.562 119.950 0.092 0.000 2.741 567 F HA 0.645 5.174 4.527 0.003 0.000 0.313 567 F C -1.705 173.922 175.800 -0.288 0.000 1.153 567 F CA -1.220 56.530 58.000 -0.417 0.000 0.931 567 F CB 1.155 39.974 39.000 -0.301 0.000 1.335 567 F HN 0.227 nan 8.300 nan 0.000 0.460 568 I N 1.379 121.747 120.570 -0.338 0.000 2.769 568 I HA 0.706 4.878 4.170 0.003 0.000 0.298 568 I C -0.834 175.162 176.117 -0.202 0.000 1.128 568 I CA -0.354 60.791 61.300 -0.258 0.000 1.031 568 I CB 2.507 40.358 38.000 -0.249 0.000 1.235 568 I HN 1.083 nan 8.210 nan 0.000 0.423 569 T N 1.514 115.837 114.554 -0.386 0.000 2.773 569 T HA 0.355 4.707 4.350 0.003 0.000 0.278 569 T C 0.796 175.030 174.700 -0.778 0.000 1.011 569 T CA -0.621 61.200 62.100 -0.466 0.000 1.014 569 T CB 1.561 70.079 68.868 -0.584 0.000 1.293 569 T HN 0.683 nan 8.240 nan 0.000 0.554 570 K N -0.085 119.907 120.400 -0.679 0.000 2.063 570 K HA -0.161 4.161 4.320 0.003 0.000 0.208 570 K C 0.998 177.266 176.600 -0.553 0.000 1.048 570 K CA 2.079 57.886 56.287 -0.800 0.000 0.928 570 K CB -0.219 32.129 32.500 -0.253 0.000 0.713 570 K HN 0.551 nan 8.250 nan 0.000 0.442 571 D N -1.349 118.849 120.400 -0.337 0.000 2.338 571 D HA 0.041 4.683 4.640 0.003 0.000 0.208 571 D C -0.021 176.305 176.300 0.044 0.000 0.997 571 D CA 0.533 54.489 54.000 -0.074 0.000 0.880 571 D CB 0.394 41.249 40.800 0.093 0.000 0.980 571 D HN 0.290 nan 8.370 nan 0.000 0.509 572 Y N -0.542 119.718 120.300 -0.068 0.000 2.625 572 Y HA 0.537 5.089 4.550 0.003 0.000 0.338 572 Y C -1.122 174.759 175.900 -0.031 0.000 1.123 572 Y CA -1.621 56.471 58.100 -0.014 0.000 1.046 572 Y CB 0.973 39.437 38.460 0.005 0.000 1.299 572 Y HN -0.342 nan 8.280 nan 0.000 0.464 573 K N 0.696 121.224 120.400 0.213 0.000 2.318 573 K HA 0.583 4.905 4.320 0.003 0.000 0.249 573 K C -2.260 174.452 176.600 0.186 0.000 0.942 573 K CA -0.982 55.363 56.287 0.097 0.000 0.808 573 K CB 2.653 35.232 32.500 0.133 0.000 1.189 573 K HN 0.759 nan 8.250 nan 0.000 0.428 574 Y N 1.852 122.004 120.300 -0.246 0.000 2.345 574 Y HA 0.426 4.978 4.550 0.003 0.000 0.331 574 Y C -1.620 174.275 175.900 -0.009 0.000 0.959 574 Y CA -0.992 56.990 58.100 -0.197 0.000 1.204 574 Y CB 1.260 39.352 38.460 -0.614 0.000 1.135 574 Y HN 0.416 nan 8.280 nan 0.000 0.477 575 V N 6.128 125.960 119.914 -0.137 0.000 2.482 575 V HA 0.225 4.347 4.120 0.003 0.000 0.295 575 V C -0.054 175.959 176.094 -0.135 0.000 1.026 575 V CA -1.280 60.985 62.300 -0.057 0.000 0.856 575 V CB 1.423 33.316 31.823 0.117 0.000 1.001 575 V HN 0.821 nan 8.190 nan 0.000 0.424 576 N N 3.780 122.367 118.700 -0.189 0.000 2.714 576 N HA -0.215 4.527 4.740 0.003 0.000 0.252 576 N C 1.121 176.516 175.510 -0.192 0.000 1.014 576 N CA 1.940 54.904 53.050 -0.143 0.000 0.735 576 N CB -0.947 37.515 38.487 -0.043 0.000 0.924 576 N HN 1.710 nan 8.380 nan 0.000 0.540 577 G N -1.546 106.987 108.800 -0.444 0.000 2.179 577 G HA2 -0.329 3.633 3.960 0.003 0.000 0.260 577 G HA3 -0.329 3.633 3.960 0.003 0.000 0.260 577 G C -0.006 174.846 174.900 -0.080 0.000 0.977 577 G CA 0.804 45.764 45.100 -0.232 0.000 0.641 577 G HN 0.638 nan 8.290 nan 0.000 0.533 578 K N -0.263 120.023 120.400 -0.189 0.000 2.259 578 K HA 0.723 5.045 4.320 0.003 0.000 0.249 578 K C -0.174 176.301 176.600 -0.208 0.000 0.942 578 K CA -0.935 55.233 56.287 -0.199 0.000 0.816 578 K CB 1.951 34.268 32.500 -0.305 0.000 1.155 578 K HN 0.174 nan 8.250 nan 0.000 0.428 579 I N 2.800 123.171 120.570 -0.332 0.000 2.336 579 I HA 0.305 4.477 4.170 0.003 0.000 0.292 579 I C -0.967 174.894 176.117 -0.427 0.000 0.991 579 I CA -0.772 60.378 61.300 -0.250 0.000 1.227 579 I CB 0.568 38.337 38.000 -0.384 0.000 1.366 579 I HN 0.430 nan 8.210 nan 0.000 0.466 580 Y N 3.313 123.629 120.300 0.027 0.000 2.446 580 Y HA 0.347 4.899 4.550 0.003 0.000 0.345 580 Y C 0.516 176.463 175.900 0.079 0.000 0.984 580 Y CA -0.859 57.261 58.100 0.035 0.000 1.058 580 Y CB 2.032 40.516 38.460 0.040 0.000 1.220 580 Y HN 0.488 nan 8.280 nan 0.000 0.455 581 S N 1.660 117.484 115.700 0.207 0.000 2.549 581 S HA 0.057 4.529 4.470 0.003 0.000 0.279 581 S C 0.840 175.544 174.600 0.173 0.000 1.321 581 S CA -0.527 57.775 58.200 0.170 0.000 1.054 581 S CB 0.302 63.568 63.200 0.110 0.000 0.899 581 S HN 0.745 nan 8.310 nan 0.000 0.497 582 N N 3.892 122.682 118.700 0.151 0.000 2.381 582 N HA -0.069 4.673 4.740 0.003 0.000 0.182 582 N C 1.541 177.133 175.510 0.137 0.000 1.025 582 N CA 0.733 53.871 53.050 0.146 0.000 0.888 582 N CB -0.244 38.320 38.487 0.128 0.000 0.965 582 N HN 0.731 nan 8.380 nan 0.000 0.438 583 K N 0.918 121.387 120.400 0.115 0.000 2.097 583 K HA -0.124 4.198 4.320 0.003 0.000 0.206 583 K C 0.330 176.983 176.600 0.089 0.000 1.049 583 K CA 1.688 58.034 56.287 0.098 0.000 0.933 583 K CB 0.167 32.716 32.500 0.082 0.000 0.717 583 K HN 0.303 nan 8.250 nan 0.000 0.442 584 N N -1.874 116.881 118.700 0.091 0.000 2.036 584 N HA 0.019 4.760 4.740 0.003 0.000 0.228 584 N C -0.624 174.935 175.510 0.081 0.000 1.368 584 N CA -0.192 52.904 53.050 0.077 0.000 0.846 584 N CB 0.093 38.620 38.487 0.067 0.000 1.145 584 N HN -0.003 nan 8.380 nan 0.000 0.502 585 N N 0.728 119.490 118.700 0.103 0.000 2.714 585 N HA -0.156 4.586 4.740 0.003 0.000 0.250 585 N C -1.088 174.541 175.510 0.199 0.000 1.117 585 N CA 0.968 54.081 53.050 0.105 0.000 0.719 585 N CB -0.737 37.743 38.487 -0.012 0.000 1.081 585 N HN 0.541 nan 8.380 nan 0.000 0.557 586 E N 0.361 120.674 120.200 0.189 0.000 2.301 586 E HA 0.187 4.539 4.350 0.003 0.000 0.275 586 E C 0.614 177.328 176.600 0.189 0.000 1.030 586 E CA -0.841 55.667 56.400 0.180 0.000 0.852 586 E CB 1.159 30.914 29.700 0.091 0.000 1.060 586 E HN 0.185 nan 8.360 nan 0.000 0.401 587 L N 3.019 124.309 121.223 0.111 0.000 2.540 587 L HA 0.015 4.357 4.340 0.003 0.000 0.276 587 L C -0.189 176.603 176.870 -0.129 0.000 1.212 587 L CA 0.662 55.416 54.840 -0.144 0.000 0.893 587 L CB 0.054 42.019 42.059 -0.158 0.000 1.138 587 L HN 0.396 nan 8.230 nan 0.000 0.491 588 I N 4.810 125.258 120.570 -0.204 0.000 2.315 588 I HA 0.097 4.268 4.170 0.003 0.000 0.291 588 I C 1.228 177.216 176.117 -0.215 0.000 1.006 588 I CA -0.145 61.047 61.300 -0.179 0.000 1.265 588 I CB 1.419 39.299 38.000 -0.200 0.000 1.387 588 I HN 0.722 nan 8.210 nan 0.000 0.475 589 T N 3.040 117.498 114.554 -0.160 0.000 3.031 589 T HA 0.040 4.392 4.350 0.003 0.000 0.254 589 T C 0.862 175.468 174.700 -0.156 0.000 1.060 589 T CA 0.759 62.769 62.100 -0.149 0.000 1.135 589 T CB 0.131 68.937 68.868 -0.103 0.000 0.896 589 T HN 0.556 nan 8.240 nan 0.000 0.472 590 T N 2.992 117.455 114.554 -0.150 0.000 2.733 590 T HA 0.321 4.673 4.350 0.003 0.000 0.294 590 T C -0.367 174.211 174.700 -0.204 0.000 0.956 590 T CA -0.356 61.658 62.100 -0.145 0.000 0.987 590 T CB 1.350 70.158 68.868 -0.100 0.000 0.920 590 T HN 0.351 nan 8.240 nan 0.000 0.470 591 Q N 4.363 124.027 119.800 -0.228 0.000 2.239 591 Q HA 0.062 4.403 4.340 0.003 0.000 0.286 591 Q C -2.068 173.799 176.000 -0.222 0.000 1.102 591 Q CA -1.086 54.529 55.803 -0.313 0.000 0.936 591 Q CB 0.230 28.825 28.738 -0.238 0.000 1.127 591 Q HN 0.314 nan 8.270 nan 0.000 0.380 592 P HA -0.063 nan 4.420 nan 0.000 0.267 592 P C -0.343 176.944 177.300 -0.022 0.000 1.201 592 P CA 0.224 63.218 63.100 -0.178 0.000 0.775 592 P CB 0.690 32.163 31.700 -0.379 0.000 0.854 593 A N 2.704 125.532 122.820 0.014 0.000 1.940 593 A HA -0.196 4.126 4.320 0.003 0.000 0.219 593 A C 1.476 179.100 177.584 0.067 0.000 1.176 593 A CA 2.078 54.136 52.037 0.035 0.000 0.631 593 A CB -0.991 18.026 19.000 0.028 0.000 0.814 593 A HN 0.684 nan 8.150 nan 0.000 0.446 594 D N -2.047 118.420 120.400 0.113 0.000 2.340 594 D HA 0.012 4.654 4.640 0.003 0.000 0.217 594 D C 1.213 177.608 176.300 0.158 0.000 1.081 594 D CA -0.217 53.852 54.000 0.115 0.000 0.842 594 D CB -0.605 40.266 40.800 0.118 0.000 0.934 594 D HN 0.360 nan 8.370 nan 0.000 0.511 595 F N 2.088 122.062 119.950 0.039 0.000 2.075 595 F HA -0.144 4.385 4.527 0.003 0.000 0.297 595 F C 2.027 177.823 175.800 -0.006 0.000 1.113 595 F CA 1.460 59.489 58.000 0.048 0.000 1.218 595 F CB 0.113 39.036 39.000 -0.128 0.000 0.984 595 F HN -0.197 nan 8.300 nan 0.000 0.472 596 E N 0.779 120.923 120.200 -0.092 0.000 2.085 596 E HA -0.275 4.077 4.350 0.003 0.000 0.194 596 E C 2.220 178.669 176.600 -0.252 0.000 0.994 596 E CA 1.460 57.736 56.400 -0.208 0.000 0.801 596 E CB -0.588 29.087 29.700 -0.041 0.000 0.743 596 E HN 0.502 nan 8.360 nan 0.000 0.453 597 K N 0.663 120.965 120.400 -0.163 0.000 2.026 597 K HA -0.155 4.167 4.320 0.003 0.000 0.208 597 K C 1.773 178.223 176.600 -0.250 0.000 1.048 597 K CA 1.427 57.619 56.287 -0.158 0.000 0.929 597 K CB 0.026 32.469 32.500 -0.094 0.000 0.713 597 K HN -0.033 nan 8.250 nan 0.000 0.439 598 N N 1.240 119.757 118.700 -0.304 0.000 2.142 598 N HA -0.167 4.575 4.740 0.003 0.000 0.186 598 N C 1.631 176.632 175.510 -0.847 0.000 1.023 598 N CA 1.150 53.901 53.050 -0.499 0.000 0.852 598 N CB -0.214 38.056 38.487 -0.361 0.000 0.998 598 N HN 0.287 nan 8.380 nan 0.000 0.424 599 K N 1.434 121.317 120.400 -0.861 0.000 2.063 599 K HA -0.134 4.188 4.320 0.003 0.000 0.208 599 K C 1.960 178.281 176.600 -0.466 0.000 1.048 599 K CA 1.292 57.116 56.287 -0.772 0.000 0.928 599 K CB 0.017 31.992 32.500 -0.876 0.000 0.713 599 K HN 0.034 nan 8.250 nan 0.000 0.442 600 K N 0.689 120.873 120.400 -0.360 0.000 2.057 600 K HA -0.223 4.099 4.320 0.003 0.000 0.207 600 K C 2.310 178.805 176.600 -0.176 0.000 1.049 600 K CA 1.613 57.773 56.287 -0.213 0.000 0.931 600 K CB -0.069 32.341 32.500 -0.151 0.000 0.714 600 K HN 0.245 nan 8.250 nan 0.000 0.440 601 Q N 0.550 120.222 119.800 -0.212 0.000 2.061 601 Q HA -0.154 4.187 4.340 0.003 0.000 0.204 601 Q C 2.002 177.905 176.000 -0.160 0.000 0.984 601 Q CA 1.798 57.525 55.803 -0.126 0.000 0.846 601 Q CB 0.019 28.645 28.738 -0.187 0.000 0.902 601 Q HN 0.222 nan 8.270 nan 0.000 0.421 602 V N 1.359 121.068 119.914 -0.342 0.000 2.261 602 V HA -0.278 3.844 4.120 0.003 0.000 0.246 602 V C 2.100 178.050 176.094 -0.240 0.000 1.047 602 V CA 2.324 64.422 62.300 -0.338 0.000 1.015 602 V CB -0.613 30.920 31.823 -0.484 0.000 0.642 602 V HN 0.421 nan 8.190 nan 0.000 0.446 603 E N -0.153 119.929 120.200 -0.196 0.000 2.058 603 E HA -0.243 4.108 4.350 0.003 0.000 0.194 603 E C 2.317 178.816 176.600 -0.169 0.000 0.997 603 E CA 1.336 57.647 56.400 -0.149 0.000 0.801 603 E CB -0.189 29.445 29.700 -0.110 0.000 0.746 603 E HN 0.534 nan 8.360 nan 0.000 0.450 604 K N 0.535 120.843 120.400 -0.153 0.000 2.103 604 K HA -0.126 4.196 4.320 0.003 0.000 0.204 604 K C 1.702 178.152 176.600 -0.250 0.000 1.052 604 K CA 1.168 57.328 56.287 -0.212 0.000 0.945 604 K CB 0.004 32.395 32.500 -0.181 0.000 0.722 604 K HN 0.045 nan 8.250 nan 0.000 0.443 605 D N 1.249 121.593 120.400 -0.093 0.000 2.104 605 D HA -0.157 4.485 4.640 0.003 0.000 0.194 605 D C 1.896 177.924 176.300 -0.454 0.000 0.994 605 D CA 1.070 55.012 54.000 -0.098 0.000 0.830 605 D CB -0.215 40.566 40.800 -0.032 0.000 0.959 605 D HN 0.089 nan 8.370 nan 0.000 0.452 606 L N 0.355 121.304 121.223 -0.455 0.000 2.046 606 L HA -0.144 4.198 4.340 0.003 0.000 0.208 606 L C 2.453 179.152 176.870 -0.286 0.000 1.077 606 L CA 1.154 55.716 54.840 -0.464 0.000 0.747 606 L CB -0.371 41.456 42.059 -0.386 0.000 0.896 606 L HN 0.042 nan 8.230 nan 0.000 0.432 607 E N 0.013 120.074 120.200 -0.232 0.000 2.051 607 E HA -0.228 4.124 4.350 0.003 0.000 0.192 607 E C 2.408 178.914 176.600 -0.156 0.000 0.991 607 E CA 1.161 57.458 56.400 -0.170 0.000 0.799 607 E CB 0.081 29.683 29.700 -0.163 0.000 0.748 607 E HN 0.300 nan 8.360 nan 0.000 0.449 608 M N 0.198 119.681 119.600 -0.195 0.000 2.132 608 M HA -0.130 4.352 4.480 0.003 0.000 0.263 608 M C 2.626 178.957 176.300 0.052 0.000 1.065 608 M CA 1.152 56.409 55.300 -0.073 0.000 1.122 608 M CB -0.806 31.774 32.600 -0.034 0.000 1.365 608 M HN 0.149 nan 8.290 nan 0.000 0.411 609 S N 0.613 116.209 115.700 -0.174 0.000 2.356 609 S HA -0.169 4.303 4.470 0.003 0.000 0.223 609 S C 1.405 176.031 174.600 0.043 0.000 1.032 609 S CA 1.649 59.785 58.200 -0.107 0.000 1.005 609 S CB -0.210 62.795 63.200 -0.325 0.000 0.867 609 S HN 0.362 nan 8.310 nan 0.000 0.449 610 D N 1.520 121.907 120.400 -0.021 0.000 2.149 610 D HA -0.077 4.565 4.640 0.003 0.000 0.198 610 D C 1.841 178.155 176.300 0.024 0.000 0.990 610 D CA 0.903 54.909 54.000 0.010 0.000 0.839 610 D CB -0.702 40.081 40.800 -0.029 0.000 0.948 610 D HN 0.392 nan 8.370 nan 0.000 0.460 611 N N 0.174 118.876 118.700 0.003 0.000 2.166 611 N HA -0.105 4.637 4.740 0.003 0.000 0.186 611 N C 2.004 177.527 175.510 0.021 0.000 1.019 611 N CA 0.391 53.443 53.050 0.003 0.000 0.856 611 N CB -0.406 38.066 38.487 -0.024 0.000 0.993 611 N HN 0.107 nan 8.380 nan 0.000 0.426 612 V N 1.041 120.977 119.914 0.038 0.000 2.295 612 V HA -0.192 3.930 4.120 0.003 0.000 0.246 612 V C 2.251 178.385 176.094 0.067 0.000 1.049 612 V CA 1.257 63.559 62.300 0.004 0.000 1.024 612 V CB -0.477 31.350 31.823 0.007 0.000 0.648 612 V HN 0.131 nan 8.190 nan 0.000 0.447 613 L N 0.176 121.485 121.223 0.144 0.000 2.027 613 L HA -0.117 4.224 4.340 0.003 0.000 0.206 613 L C 2.099 179.031 176.870 0.104 0.000 1.074 613 L CA 2.087 57.035 54.840 0.179 0.000 0.745 613 L CB -1.114 41.071 42.059 0.211 0.000 0.898 613 L HN 0.365 nan 8.230 nan 0.000 0.433 614 N N -1.171 117.573 118.700 0.073 0.000 2.270 614 N HA -0.092 4.650 4.740 0.003 0.000 0.181 614 N C 1.649 177.192 175.510 0.056 0.000 1.016 614 N CA 0.876 53.958 53.050 0.053 0.000 0.870 614 N CB -0.203 38.304 38.487 0.033 0.000 0.979 614 N HN 0.381 nan 8.380 nan 0.000 0.431 615 G N -0.137 108.700 108.800 0.061 0.000 3.042 615 G HA2 -0.095 3.867 3.960 0.003 0.000 0.212 615 G HA3 -0.095 3.867 3.960 0.003 0.000 0.212 615 G C -0.038 174.943 174.900 0.134 0.000 1.166 615 G CA -0.150 45.006 45.100 0.093 0.000 0.767 615 G HN 0.200 nan 8.290 nan 0.000 0.546 616 D N -0.397 120.049 120.400 0.075 0.000 2.697 616 D HA -0.173 4.469 4.640 0.003 0.000 0.235 616 D C 1.447 177.768 176.300 0.034 0.000 1.167 616 D CA 0.236 54.254 54.000 0.029 0.000 0.656 616 D CB -1.213 39.590 40.800 0.004 0.000 1.025 616 D HN 0.343 nan 8.370 nan 0.000 0.419 617 L N -0.488 120.757 121.223 0.035 0.000 2.291 617 L HA -0.058 4.284 4.340 0.003 0.000 0.214 617 L C 2.091 178.987 176.870 0.045 0.000 1.120 617 L CA 0.332 55.242 54.840 0.116 0.000 0.799 617 L CB -0.308 41.739 42.059 -0.019 0.000 0.925 617 L HN 0.157 nan 8.230 nan 0.000 0.446 618 F N 0.384 120.354 119.950 0.032 0.000 2.451 618 F HA -0.107 4.421 4.527 0.003 0.000 0.299 618 F C 2.494 178.276 175.800 -0.030 0.000 1.101 618 F CA 0.802 58.831 58.000 0.047 0.000 1.436 618 F CB -0.521 38.470 39.000 -0.016 0.000 1.074 618 F HN -0.043 nan 8.300 nan 0.000 0.553 619 R N -0.786 119.655 120.500 -0.098 0.000 2.170 619 R HA -0.192 4.149 4.340 0.003 0.000 0.242 619 R C 1.258 177.312 176.300 -0.410 0.000 1.145 619 R CA 1.470 57.334 56.100 -0.394 0.000 0.984 619 R CB -0.506 29.290 30.300 -0.840 0.000 0.869 619 R HN 0.265 nan 8.270 nan 0.000 0.455 620 F N -2.128 117.913 119.950 0.151 0.000 2.695 620 F HA 0.108 4.636 4.527 0.003 0.000 0.303 620 F C 0.335 176.268 175.800 0.222 0.000 1.091 620 F CA -0.524 57.558 58.000 0.136 0.000 1.300 620 F CB 0.090 39.133 39.000 0.071 0.000 1.071 620 F HN -0.093 nan 8.300 nan 0.000 0.578 621 Y N 3.208 123.636 120.300 0.214 0.000 2.454 621 Y HA 0.337 4.889 4.550 0.004 0.000 0.345 621 Y C 0.118 176.126 175.900 0.180 0.000 0.970 621 Y CA -1.898 56.325 58.100 0.205 0.000 1.204 621 Y CB 0.004 38.628 38.460 0.274 0.000 1.122 621 Y HN -0.055 nan 8.280 nan 0.000 0.514 622 K N 5.157 125.708 120.400 0.253 0.000 2.150 622 K HA 0.080 4.402 4.320 0.003 0.000 0.261 622 K C -0.208 176.302 176.600 -0.150 0.000 1.127 622 K CA -0.298 56.021 56.287 0.053 0.000 0.989 622 K CB 0.012 32.573 32.500 0.102 0.000 1.475 622 K HN 0.433 nan 8.250 nan 0.000 0.391 623 N N 3.260 121.690 118.700 -0.451 0.000 2.414 623 N HA 0.126 4.868 4.740 0.003 0.000 0.256 623 N C -1.947 173.455 175.510 -0.179 0.000 1.029 623 N CA -2.273 50.405 53.050 -0.621 0.000 0.948 623 N CB 1.387 39.358 38.487 -0.860 0.000 1.102 623 N HN 0.129 nan 8.380 nan 0.000 0.496 624 P HA -0.029 nan 4.420 nan 0.000 0.221 624 P C -0.183 177.106 177.300 -0.019 0.000 1.145 624 P CA 1.138 64.216 63.100 -0.037 0.000 0.795 624 P CB 0.390 32.077 31.700 -0.022 0.000 0.775 625 D N -2.120 118.266 120.400 -0.023 0.000 2.424 625 D HA 0.191 4.833 4.640 0.003 0.000 0.220 625 D C -0.519 175.941 176.300 0.266 0.000 1.150 625 D CA 0.030 54.061 54.000 0.052 0.000 0.831 625 D CB 0.070 40.806 40.800 -0.108 0.000 0.981 625 D HN 0.133 nan 8.370 nan 0.000 0.500 626 F N 0.984 120.943 119.950 0.014 0.000 2.588 626 F HA 0.271 4.800 4.527 0.004 0.000 0.318 626 F C -0.892 174.898 175.800 -0.016 0.000 1.155 626 F CA -0.917 57.103 58.000 0.034 0.000 0.967 626 F CB 1.379 40.403 39.000 0.041 0.000 1.236 626 F HN -0.459 nan 8.300 nan 0.000 0.455 627 K N 5.359 125.443 120.400 -0.528 0.000 2.262 627 K HA 0.201 4.523 4.320 0.003 0.000 0.282 627 K C -0.312 176.078 176.600 -0.349 0.000 1.066 627 K CA -0.783 55.312 56.287 -0.320 0.000 0.901 627 K CB 1.249 33.597 32.500 -0.253 0.000 1.089 627 K HN 0.531 nan 8.250 nan 0.000 0.476 628 K N 2.734 123.130 120.400 -0.006 0.000 2.504 628 K HA -0.054 4.268 4.320 0.003 0.000 0.278 628 K C -0.336 176.314 176.600 0.084 0.000 1.025 628 K CA -0.126 56.249 56.287 0.146 0.000 1.093 628 K CB 0.414 32.986 32.500 0.119 0.000 0.873 628 K HN 0.270 nan 8.250 nan 0.000 0.483 629 V N 4.804 124.833 119.914 0.191 0.000 2.572 629 V HA -0.053 4.069 4.120 0.003 0.000 0.291 629 V C 0.528 176.703 176.094 0.135 0.000 1.039 629 V CA -0.283 62.117 62.300 0.166 0.000 1.055 629 V CB 0.865 32.808 31.823 0.201 0.000 0.969 629 V HN 0.754 nan 8.190 nan 0.000 0.482 630 N N 7.930 126.722 118.700 0.153 0.000 2.500 630 N HA 0.271 5.012 4.740 0.003 0.000 0.236 630 N C -1.307 174.298 175.510 0.158 0.000 1.022 630 N CA -2.191 50.920 53.050 0.101 0.000 0.935 630 N CB 1.730 40.249 38.487 0.054 0.000 1.147 630 N HN 0.298 nan 8.380 nan 0.000 0.512 631 P HA -0.125 nan 4.420 nan 0.000 0.222 631 P C 0.994 178.344 177.300 0.085 0.000 1.147 631 P CA 0.928 64.007 63.100 -0.036 0.000 0.790 631 P CB 0.147 31.521 31.700 -0.544 0.000 0.780 632 S N -0.368 115.351 115.700 0.031 0.000 2.507 632 S HA -0.036 4.436 4.470 0.003 0.000 0.235 632 S C 1.663 176.247 174.600 -0.027 0.000 0.988 632 S CA 0.542 58.746 58.200 0.007 0.000 0.944 632 S CB -0.829 62.370 63.200 -0.002 0.000 0.762 632 S HN 0.185 nan 8.310 nan 0.000 0.526 633 K N 0.054 120.425 120.400 -0.049 0.000 2.487 633 K HA 0.156 4.477 4.320 0.003 0.000 0.192 633 K C -0.833 175.472 176.600 -0.492 0.000 1.027 633 K CA 0.207 56.335 56.287 -0.265 0.000 1.054 633 K CB 0.059 32.349 32.500 -0.351 0.000 0.824 633 K HN 0.516 nan 8.250 nan 0.000 0.510 634 Y N 0.828 121.066 120.300 -0.103 0.000 2.364 634 Y HA 0.365 4.917 4.550 0.003 0.000 0.340 634 Y C -0.202 175.488 175.900 -0.351 0.000 0.975 634 Y CA -0.923 57.071 58.100 -0.178 0.000 1.089 634 Y CB 1.759 40.147 38.460 -0.119 0.000 1.192 634 Y HN -0.264 nan 8.280 nan 0.000 0.454 635 K N 2.392 122.592 120.400 -0.333 0.000 2.543 635 K HA 0.459 4.781 4.320 0.003 0.000 0.255 635 K C -2.306 174.090 176.600 -0.340 0.000 0.934 635 K CA -0.818 55.244 56.287 -0.375 0.000 0.810 635 K CB 1.312 33.728 32.500 -0.139 0.000 1.315 635 K HN 0.576 nan 8.250 nan 0.000 0.433 636 Y N 2.403 122.791 120.300 0.147 0.000 2.478 636 Y HA 0.269 4.821 4.550 0.003 0.000 0.329 636 Y C 0.116 176.080 175.900 0.106 0.000 0.967 636 Y CA -1.030 57.157 58.100 0.144 0.000 1.255 636 Y CB 0.978 39.575 38.460 0.228 0.000 1.103 636 Y HN 0.350 nan 8.280 nan 0.000 0.497 637 E N 1.562 121.887 120.200 0.209 0.000 2.383 637 E HA 0.103 4.455 4.350 0.003 0.000 0.264 637 E C -0.044 176.636 176.600 0.133 0.000 1.050 637 E CA -0.166 56.310 56.400 0.128 0.000 0.896 637 E CB 0.806 30.555 29.700 0.082 0.000 0.982 637 E HN 0.470 nan 8.360 nan 0.000 0.424 638 T N 1.744 116.318 114.554 0.033 0.000 2.902 638 T HA 0.209 4.561 4.350 0.003 0.000 0.301 638 T C 0.659 175.180 174.700 -0.299 0.000 1.012 638 T CA 0.076 62.139 62.100 -0.063 0.000 1.151 638 T CB 0.617 69.459 68.868 -0.045 0.000 0.946 638 T HN 0.499 nan 8.240 nan 0.000 0.542 639 G N 3.212 111.572 108.800 -0.733 0.000 2.651 639 G HA2 0.348 4.310 3.960 0.003 0.000 0.260 639 G HA3 0.348 4.310 3.960 0.003 0.000 0.260 639 G C -1.205 173.342 174.900 -0.587 0.000 1.216 639 G CA -1.200 43.049 45.100 -1.419 0.000 0.913 639 G HN 0.490 nan 8.290 nan 0.000 0.535 640 P HA 0.119 nan 4.420 nan 0.000 0.245 640 P C 0.271 177.503 177.300 -0.112 0.000 1.212 640 P CA 0.756 63.750 63.100 -0.176 0.000 0.774 640 P CB 0.458 32.111 31.700 -0.079 0.000 0.999 641 K N 0.000 120.321 120.400 -0.131 0.000 2.780 641 K HA 0.000 4.322 4.320 0.003 0.000 0.191 641 K CA 0.000 56.261 56.287 -0.043 0.000 0.838 641 K CB 0.000 32.501 32.500 0.001 0.000 1.064 641 K HN 0.000 nan 8.250 nan 0.000 0.543