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 2w5t_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 0.000 174.149 174.600 -0.751 0.000 1.055 218 S CA 0.000 57.830 58.200 -0.617 0.000 1.107 218 S CB 0.000 62.635 63.200 -0.941 0.000 0.593 219 E N 1.487 121.228 120.200 -0.765 0.000 2.118 219 E HA -0.236 4.116 4.350 0.003 0.000 0.195 219 E C 1.279 177.777 176.600 -0.170 0.000 0.992 219 E CA 1.607 57.798 56.400 -0.349 0.000 0.804 219 E CB -0.090 29.509 29.700 -0.167 0.000 0.741 219 E HN 0.402 nan 8.360 nan 0.000 0.458 220 D N 0.326 120.622 120.400 -0.173 0.000 2.144 220 D HA -0.159 4.483 4.640 0.003 0.000 0.199 220 D C 1.431 177.670 176.300 -0.102 0.000 0.984 220 D CA 1.288 55.222 54.000 -0.110 0.000 0.834 220 D CB -0.011 40.729 40.800 -0.099 0.000 0.955 220 D HN 0.154 nan 8.370 nan 0.000 0.465 221 D N -0.196 120.130 120.400 -0.124 0.000 2.117 221 D HA -0.152 4.490 4.640 0.003 0.000 0.197 221 D C 2.110 178.363 176.300 -0.078 0.000 0.987 221 D CA 0.488 54.433 54.000 -0.092 0.000 0.829 221 D CB -0.438 40.310 40.800 -0.087 0.000 0.961 221 D HN 0.247 nan 8.370 nan 0.000 0.460 222 L N 0.913 122.093 121.223 -0.071 0.000 2.012 222 L HA -0.155 4.187 4.340 0.003 0.000 0.210 222 L C 2.136 178.932 176.870 -0.124 0.000 1.073 222 L CA 1.821 56.612 54.840 -0.082 0.000 0.748 222 L CB -1.014 41.047 42.059 0.004 0.000 0.891 222 L HN -0.067 nan 8.230 nan 0.000 0.431 223 T N -0.232 114.266 114.554 -0.094 0.000 2.720 223 T HA -0.224 4.128 4.350 0.003 0.000 0.268 223 T C 1.877 176.534 174.700 -0.072 0.000 1.037 223 T CA 1.896 63.943 62.100 -0.087 0.000 1.144 223 T CB -0.224 68.610 68.868 -0.057 0.000 0.864 223 T HN 0.378 nan 8.240 nan 0.000 0.444 224 K N 0.415 120.779 120.400 -0.059 0.000 2.063 224 K HA -0.069 4.253 4.320 0.003 0.000 0.208 224 K C 2.337 178.930 176.600 -0.011 0.000 1.048 224 K CA 1.118 57.385 56.287 -0.033 0.000 0.928 224 K CB -0.400 32.074 32.500 -0.042 0.000 0.713 224 K HN 0.188 nan 8.250 nan 0.000 0.442 225 V N 1.832 121.720 119.914 -0.043 0.000 2.307 225 V HA -0.222 3.900 4.120 0.003 0.000 0.245 225 V C 2.273 178.343 176.094 -0.041 0.000 1.045 225 V CA 1.472 63.763 62.300 -0.016 0.000 1.024 225 V CB -0.460 31.338 31.823 -0.042 0.000 0.651 225 V HN 0.263 nan 8.190 nan 0.000 0.449 226 L N 0.324 121.467 121.223 -0.134 0.000 2.013 226 L HA -0.227 4.115 4.340 0.003 0.000 0.212 226 L C 2.573 179.384 176.870 -0.098 0.000 1.073 226 L CA 1.778 56.514 54.840 -0.174 0.000 0.753 226 L CB -0.792 41.108 42.059 -0.266 0.000 0.890 226 L HN 0.390 nan 8.230 nan 0.000 0.432 227 N N -0.674 117.992 118.700 -0.056 0.000 2.104 227 N HA -0.259 4.483 4.740 0.003 0.000 0.190 227 N C 1.737 177.240 175.510 -0.013 0.000 1.024 227 N CA 1.381 54.411 53.050 -0.032 0.000 0.853 227 N CB -0.494 37.985 38.487 -0.014 0.000 1.008 227 N HN 0.357 nan 8.380 nan 0.000 0.424 228 Y N 1.833 122.079 120.300 -0.090 0.000 2.274 228 Y HA -0.190 4.362 4.550 0.003 0.000 0.290 228 Y C 2.332 178.165 175.900 -0.111 0.000 1.145 228 Y CA 1.870 59.925 58.100 -0.074 0.000 1.203 228 Y CB -0.489 37.952 38.460 -0.032 0.000 0.984 228 Y HN 0.164 nan 8.280 nan 0.000 0.533 229 T N -2.833 111.639 114.554 -0.136 0.000 3.118 229 T HA -0.005 4.347 4.350 0.003 0.000 0.260 229 T C 1.610 176.174 174.700 -0.226 0.000 1.139 229 T CA 0.324 62.262 62.100 -0.270 0.000 1.085 229 T CB -0.073 68.591 68.868 -0.340 0.000 0.934 229 T HN 0.105 nan 8.240 nan 0.000 0.518 230 K N 1.539 121.830 120.400 -0.182 0.000 2.062 230 K HA -0.008 4.313 4.320 0.003 0.000 0.205 230 K C 2.354 178.872 176.600 -0.137 0.000 1.051 230 K CA 1.186 57.393 56.287 -0.132 0.000 0.941 230 K CB -0.610 31.831 32.500 -0.098 0.000 0.719 230 K HN 0.569 nan 8.250 nan 0.000 0.440 231 Q N 1.502 121.196 119.800 -0.176 0.000 2.135 231 Q HA -0.179 4.163 4.340 0.003 0.000 0.204 231 Q C 1.958 177.874 176.000 -0.139 0.000 0.981 231 Q CA 1.611 57.321 55.803 -0.154 0.000 0.856 231 Q CB 0.014 28.641 28.738 -0.185 0.000 0.902 231 Q HN 0.328 nan 8.270 nan 0.000 0.425 232 R N 0.122 120.523 120.500 -0.166 0.000 2.276 232 R HA 0.005 4.347 4.340 0.003 0.000 0.203 232 R C 0.071 176.319 176.300 -0.087 0.000 1.017 232 R CA 0.080 56.099 56.100 -0.134 0.000 1.010 232 R CB -0.149 30.061 30.300 -0.151 0.000 0.900 232 R HN 0.276 nan 8.270 nan 0.000 0.469 233 Q N 2.197 121.953 119.800 -0.075 0.000 2.315 233 Q HA 0.008 4.350 4.340 0.003 0.000 0.289 233 Q C -0.200 175.799 176.000 -0.003 0.000 1.044 233 Q CA 0.937 56.723 55.803 -0.029 0.000 0.920 233 Q CB 1.034 29.758 28.738 -0.023 0.000 1.214 233 Q HN 0.368 nan 8.270 nan 0.000 0.392 234 T N -1.149 113.434 114.554 0.048 0.000 2.924 234 T HA 0.407 4.759 4.350 0.003 0.000 0.291 234 T C -0.415 174.329 174.700 0.073 0.000 1.045 234 T CA -1.201 60.934 62.100 0.058 0.000 1.015 234 T CB 1.717 70.634 68.868 0.081 0.000 1.103 234 T HN 0.288 nan 8.240 nan 0.000 0.496 235 E N 1.967 122.167 120.200 0.001 0.000 2.301 235 E HA 0.386 4.738 4.350 0.003 0.000 0.275 235 E C -2.381 174.142 176.600 -0.129 0.000 1.030 235 E CA -2.273 54.065 56.400 -0.104 0.000 0.852 235 E CB 0.660 30.293 29.700 -0.112 0.000 1.060 235 E HN 0.494 nan 8.360 nan 0.000 0.401 236 P HA -0.047 nan 4.420 nan 0.000 0.268 236 P C -0.040 177.231 177.300 -0.048 0.000 1.208 236 P CA -0.091 62.856 63.100 -0.256 0.000 0.777 236 P CB 0.436 31.829 31.700 -0.513 0.000 0.875 237 N N 3.224 122.006 118.700 0.137 0.000 2.442 237 N HA 0.070 4.812 4.740 0.003 0.000 0.265 237 N C -1.701 173.918 175.510 0.183 0.000 1.138 237 N CA -1.956 51.209 53.050 0.192 0.000 0.956 237 N CB 0.237 38.936 38.487 0.353 0.000 1.067 237 N HN 0.144 nan 8.380 nan 0.000 0.474 238 P HA -0.121 nan 4.420 nan 0.000 0.221 238 P C 0.841 178.183 177.300 0.070 0.000 1.145 238 P CA 0.949 64.102 63.100 0.088 0.000 0.795 238 P CB 0.312 32.034 31.700 0.036 0.000 0.775 239 E N -1.710 118.509 120.200 0.032 0.000 2.204 239 E HA -0.185 4.166 4.350 0.003 0.000 0.195 239 E C 0.760 177.161 176.600 -0.332 0.000 0.990 239 E CA 1.028 57.327 56.400 -0.168 0.000 0.821 239 E CB -0.101 29.457 29.700 -0.236 0.000 0.750 239 E HN 0.331 nan 8.360 nan 0.000 0.477 240 Y N -2.156 118.148 120.300 0.007 0.000 2.430 240 Y HA 0.094 4.646 4.550 0.003 0.000 0.254 240 Y C -0.096 175.846 175.900 0.070 0.000 1.088 240 Y CA -0.574 57.510 58.100 -0.028 0.000 1.267 240 Y CB 0.367 38.768 38.460 -0.097 0.000 1.204 240 Y HN -0.009 nan 8.280 nan 0.000 0.515 241 Y N 1.973 122.337 120.300 0.107 0.000 2.677 241 Y HA 0.346 4.898 4.550 0.003 0.000 0.335 241 Y C 1.278 177.201 175.900 0.039 0.000 1.162 241 Y CA 0.498 58.635 58.100 0.063 0.000 1.483 241 Y CB 0.127 38.592 38.460 0.009 0.000 1.209 241 Y HN 0.408 nan 8.280 nan 0.000 0.528 242 G N 3.333 111.924 108.800 -0.349 0.000 2.184 242 G HA2 -0.349 3.612 3.960 0.003 0.000 0.264 242 G HA3 -0.349 3.612 3.960 0.003 0.000 0.264 242 G C 0.908 175.715 174.900 -0.155 0.000 0.975 242 G CA 0.825 45.706 45.100 -0.366 0.000 0.642 242 G HN 1.430 nan 8.290 nan 0.000 0.536 243 V N -2.666 117.200 119.914 -0.079 0.000 2.720 243 V HA 0.418 4.539 4.120 0.003 0.000 0.256 243 V C 2.187 178.250 176.094 -0.051 0.000 1.082 243 V CA 2.271 64.532 62.300 -0.065 0.000 1.101 243 V CB -0.323 31.456 31.823 -0.073 0.000 0.693 243 V HN 1.588 nan 8.190 nan 0.000 0.479 244 A N -0.414 122.388 122.820 -0.029 0.000 2.500 244 A HA 0.328 4.650 4.320 0.003 0.000 0.267 244 A C 1.024 178.614 177.584 0.010 0.000 1.290 244 A CA -0.304 51.726 52.037 -0.011 0.000 0.928 244 A CB -0.359 18.647 19.000 0.011 0.000 1.066 244 A HN 0.556 nan 8.150 nan 0.000 0.516 245 K N 1.650 122.040 120.400 -0.017 0.000 2.473 245 K HA -0.043 4.279 4.320 0.003 0.000 0.277 245 K C 0.034 176.646 176.600 0.020 0.000 1.052 245 K CA 0.686 56.976 56.287 0.005 0.000 1.114 245 K CB -0.138 32.336 32.500 -0.044 0.000 0.869 245 K HN 0.347 nan 8.250 nan 0.000 0.481 246 K N 1.382 121.834 120.400 0.086 0.000 3.193 246 K HA -0.248 4.074 4.320 0.003 0.000 0.294 246 K C -0.717 175.795 176.600 -0.147 0.000 1.185 246 K CA 1.214 57.447 56.287 -0.090 0.000 0.866 246 K CB -0.855 31.571 32.500 -0.124 0.000 1.227 246 K HN 0.622 nan 8.250 nan 0.000 0.467 247 K N 1.384 121.777 120.400 -0.012 0.000 2.144 247 K HA 0.195 4.517 4.320 0.003 0.000 0.270 247 K C 0.250 176.830 176.600 -0.034 0.000 1.005 247 K CA -0.868 55.384 56.287 -0.059 0.000 0.932 247 K CB 0.540 33.017 32.500 -0.038 0.000 1.021 247 K HN 0.027 nan 8.250 nan 0.000 0.462 248 N N 1.851 120.425 118.700 -0.210 0.000 2.407 248 N HA 0.027 4.769 4.740 0.003 0.000 0.250 248 N C -0.366 175.088 175.510 -0.093 0.000 1.236 248 N CA 0.538 53.360 53.050 -0.379 0.000 0.879 248 N CB 0.316 38.272 38.487 -0.884 0.000 1.088 248 N HN 0.368 nan 8.380 nan 0.000 0.450 249 I N 2.617 123.233 120.570 0.077 0.000 2.418 249 I HA 0.378 4.550 4.170 0.003 0.000 0.287 249 I C -0.111 176.204 176.117 0.331 0.000 1.008 249 I CA -0.449 60.979 61.300 0.212 0.000 1.104 249 I CB 1.306 39.459 38.000 0.255 0.000 1.264 249 I HN 0.218 nan 8.210 nan 0.000 0.438 250 I N 6.397 127.142 120.570 0.292 0.000 2.406 250 I HA 0.379 4.551 4.170 0.003 0.000 0.290 250 I C -0.294 176.023 176.117 0.335 0.000 0.999 250 I CA -0.606 60.908 61.300 0.357 0.000 1.124 250 I CB 1.754 39.987 38.000 0.388 0.000 1.289 250 I HN 0.483 nan 8.210 nan 0.000 0.441 251 K N 7.924 128.522 120.400 0.329 0.000 2.450 251 K HA 0.610 4.931 4.320 0.003 0.000 0.257 251 K C -1.448 175.425 176.600 0.455 0.000 0.953 251 K CA -0.466 56.028 56.287 0.346 0.000 0.844 251 K CB 1.216 33.828 32.500 0.187 0.000 1.103 251 K HN 0.572 nan 8.250 nan 0.000 0.429 252 I N 4.497 125.336 120.570 0.448 0.000 2.354 252 I HA 0.175 4.347 4.170 0.003 0.000 0.286 252 I C -0.349 175.916 176.117 0.247 0.000 1.007 252 I CA -1.023 60.497 61.300 0.367 0.000 1.167 252 I CB 1.201 39.357 38.000 0.261 0.000 1.320 252 I HN 0.680 nan 8.210 nan 0.000 0.458 253 H N 7.279 126.395 119.070 0.077 0.000 2.620 253 H HA 0.488 5.046 4.556 0.003 0.000 0.313 253 H C -1.206 173.986 175.328 -0.226 0.000 1.075 253 H CA -0.393 55.447 56.048 -0.347 0.000 1.397 253 H CB 0.888 30.607 29.762 -0.071 0.000 1.446 253 H HN 0.520 nan 8.280 nan 0.000 0.493 254 L N 5.044 125.842 121.223 -0.709 0.000 2.283 254 L HA 0.182 4.524 4.340 0.003 0.000 0.281 254 L C 0.060 176.597 176.870 -0.555 0.000 1.033 254 L CA -0.882 53.683 54.840 -0.459 0.000 0.848 254 L CB 0.859 42.672 42.059 -0.411 0.000 1.226 254 L HN 0.710 nan 8.230 nan 0.000 0.429 255 E N 2.223 122.171 120.200 -0.421 0.000 2.558 255 E HA -0.046 4.306 4.350 0.003 0.000 0.255 255 E C 0.697 177.271 176.600 -0.042 0.000 0.968 255 E CA 0.574 56.865 56.400 -0.182 0.000 0.939 255 E CB 0.435 30.248 29.700 0.188 0.000 0.921 255 E HN 0.552 nan 8.360 nan 0.000 0.477 256 S N 2.201 117.785 115.700 -0.194 0.000 3.521 256 S HA -0.283 4.189 4.470 0.003 0.000 0.328 256 S C -0.021 174.661 174.600 0.136 0.000 1.165 256 S CA 0.873 59.053 58.200 -0.034 0.000 0.941 256 S CB -2.016 61.383 63.200 0.331 0.000 0.951 256 S HN 0.545 nan 8.310 nan 0.000 0.539 257 F N 2.411 122.315 119.950 -0.076 0.000 2.424 257 F HA 0.417 4.945 4.527 0.003 0.000 0.356 257 F C 0.574 176.392 175.800 0.029 0.000 1.110 257 F CA -0.046 57.938 58.000 -0.027 0.000 1.161 257 F CB 0.577 39.532 39.000 -0.074 0.000 1.115 257 F HN 0.135 nan 8.300 nan 0.000 0.507 258 Q N 2.899 122.442 119.800 -0.429 0.000 2.312 258 Q HA 0.208 4.550 4.340 0.003 0.000 0.263 258 Q C 0.798 176.485 176.000 -0.523 0.000 0.995 258 Q CA -0.435 55.199 55.803 -0.281 0.000 0.853 258 Q CB 1.920 30.566 28.738 -0.154 0.000 1.300 258 Q HN 0.772 nan 8.270 nan 0.000 0.448 259 T N -1.346 113.171 114.554 -0.062 0.000 3.163 259 T HA -0.090 4.262 4.350 0.003 0.000 0.260 259 T C 1.295 176.003 174.700 0.014 0.000 1.156 259 T CA 0.486 62.636 62.100 0.084 0.000 1.072 259 T CB -0.417 68.610 68.868 0.264 0.000 0.937 259 T HN 0.628 nan 8.240 nan 0.000 0.528 260 F N 1.262 121.211 119.950 -0.001 0.000 2.307 260 F HA 0.174 4.703 4.527 0.003 0.000 0.301 260 F C 1.538 177.334 175.800 -0.006 0.000 1.076 260 F CA 0.146 58.147 58.000 0.001 0.000 1.383 260 F CB -1.028 37.964 39.000 -0.013 0.000 1.055 260 F HN 0.126 nan 8.300 nan 0.000 0.526 261 L N 0.537 121.441 121.223 -0.532 0.000 2.201 261 L HA -0.062 4.280 4.340 0.003 0.000 0.212 261 L C 0.999 177.834 176.870 -0.058 0.000 1.105 261 L CA 0.127 54.760 54.840 -0.345 0.000 0.775 261 L CB -0.536 41.123 42.059 -0.666 0.000 0.913 261 L HN 0.078 nan 8.230 nan 0.000 0.440 262 I N 2.036 122.624 120.570 0.030 0.000 2.517 262 I HA -0.050 4.122 4.170 0.003 0.000 0.285 262 I C 0.679 176.841 176.117 0.074 0.000 1.106 262 I CA 0.597 61.954 61.300 0.094 0.000 1.402 262 I CB 0.202 38.293 38.000 0.153 0.000 1.399 262 I HN 0.403 nan 8.210 nan 0.000 0.535 263 N N 2.550 121.278 118.700 0.046 0.000 2.863 263 N HA -0.209 4.533 4.740 0.003 0.000 0.245 263 N C 0.277 175.819 175.510 0.053 0.000 1.001 263 N CA 0.864 53.940 53.050 0.043 0.000 0.901 263 N CB -0.949 37.569 38.487 0.051 0.000 1.124 263 N HN 0.555 nan 8.380 nan 0.000 0.582 264 K N 2.211 122.649 120.400 0.062 0.000 2.322 264 K HA 0.256 4.578 4.320 0.003 0.000 0.283 264 K C -0.046 176.587 176.600 0.054 0.000 1.042 264 K CA 0.249 56.582 56.287 0.077 0.000 0.958 264 K CB 0.618 33.191 32.500 0.122 0.000 0.984 264 K HN 0.040 nan 8.250 nan 0.000 0.473 265 K N 2.262 122.693 120.400 0.051 0.000 2.203 265 K HA 0.547 4.869 4.320 0.003 0.000 0.251 265 K C -1.202 175.424 176.600 0.043 0.000 0.944 265 K CA -1.146 55.164 56.287 0.039 0.000 0.829 265 K CB 2.071 34.589 32.500 0.031 0.000 1.125 265 K HN 0.231 nan 8.250 nan 0.000 0.430 266 V N 3.242 123.178 119.914 0.036 0.000 2.577 266 V HA 0.150 4.272 4.120 0.003 0.000 0.303 266 V C -0.395 175.715 176.094 0.027 0.000 1.042 266 V CA -1.035 61.286 62.300 0.036 0.000 0.872 266 V CB 1.483 33.331 31.823 0.042 0.000 0.998 266 V HN 0.884 nan 8.190 nan 0.000 0.423 267 N N 3.855 122.570 118.700 0.025 0.000 2.727 267 N HA -0.231 4.511 4.740 0.003 0.000 0.249 267 N C 1.200 176.721 175.510 0.018 0.000 1.048 267 N CA 1.475 54.537 53.050 0.020 0.000 0.714 267 N CB -0.987 37.511 38.487 0.019 0.000 0.959 267 N HN 1.613 nan 8.380 nan 0.000 0.544 268 G N -1.585 107.226 108.800 0.019 0.000 2.184 268 G HA2 -0.353 3.609 3.960 0.003 0.000 0.264 268 G HA3 -0.353 3.609 3.960 0.003 0.000 0.264 268 G C -0.072 174.838 174.900 0.015 0.000 0.975 268 G CA 0.886 45.996 45.100 0.017 0.000 0.642 268 G HN 0.431 nan 8.290 nan 0.000 0.536 269 K N 1.192 121.601 120.400 0.016 0.000 2.182 269 K HA 0.427 4.749 4.320 0.003 0.000 0.262 269 K C 0.133 176.742 176.600 0.015 0.000 0.957 269 K CA -0.651 55.644 56.287 0.014 0.000 0.842 269 K CB 1.659 34.167 32.500 0.012 0.000 1.099 269 K HN 0.459 nan 8.250 nan 0.000 0.438 270 E N 1.629 121.836 120.200 0.012 0.000 2.366 270 E HA -0.021 4.331 4.350 0.003 0.000 0.266 270 E C 0.988 177.592 176.600 0.008 0.000 1.015 270 E CA -0.220 56.187 56.400 0.011 0.000 0.906 270 E CB 0.718 30.422 29.700 0.006 0.000 0.979 270 E HN 0.225 nan 8.360 nan 0.000 0.443 271 V N 2.684 122.603 119.914 0.008 0.000 2.358 271 V HA -0.162 3.960 4.120 0.003 0.000 0.246 271 V C 1.414 177.505 176.094 -0.006 0.000 1.047 271 V CA 2.061 64.358 62.300 -0.005 0.000 1.035 271 V CB -0.373 31.436 31.823 -0.022 0.000 0.658 271 V HN 0.818 nan 8.190 nan 0.000 0.452 272 T N -2.769 111.787 114.554 0.004 0.000 3.466 272 T HA 0.321 4.673 4.350 0.003 0.000 0.297 272 T C -1.618 173.078 174.700 -0.006 0.000 1.640 272 T CA -1.394 60.715 62.100 0.015 0.000 1.631 272 T CB 1.181 70.098 68.868 0.081 0.000 0.928 272 T HN 0.243 nan 8.240 nan 0.000 0.688 273 P HA -0.095 nan 4.420 nan 0.000 0.218 273 P C 1.207 178.503 177.300 -0.006 0.000 1.149 273 P CA 0.535 63.633 63.100 -0.003 0.000 0.817 273 P CB 0.042 31.747 31.700 0.008 0.000 0.785 274 F N 0.852 120.708 119.950 -0.157 0.000 2.098 274 F HA -0.056 4.473 4.527 0.003 0.000 0.294 274 F C 2.277 177.906 175.800 -0.284 0.000 1.107 274 F CA 1.193 59.066 58.000 -0.211 0.000 1.234 274 F CB -1.111 37.743 39.000 -0.244 0.000 1.002 274 F HN -0.319 nan 8.300 nan 0.000 0.472 275 L N 0.375 121.376 121.223 -0.371 0.000 2.131 275 L HA -0.262 4.080 4.340 0.003 0.000 0.210 275 L C 2.121 178.745 176.870 -0.409 0.000 1.092 275 L CA 1.004 55.483 54.840 -0.602 0.000 0.759 275 L CB -0.843 40.882 42.059 -0.557 0.000 0.903 275 L HN 0.178 nan 8.230 nan 0.000 0.435 276 N N 0.354 118.916 118.700 -0.229 0.000 2.104 276 N HA -0.180 4.562 4.740 0.003 0.000 0.190 276 N C 1.726 177.123 175.510 -0.188 0.000 1.024 276 N CA 1.265 54.224 53.050 -0.152 0.000 0.853 276 N CB -0.170 38.273 38.487 -0.073 0.000 1.008 276 N HN 0.339 nan 8.380 nan 0.000 0.424 277 K N 0.670 120.923 120.400 -0.246 0.000 2.026 277 K HA -0.016 4.306 4.320 0.003 0.000 0.208 277 K C 2.087 178.516 176.600 -0.285 0.000 1.048 277 K CA 0.805 56.949 56.287 -0.239 0.000 0.929 277 K CB -0.256 32.094 32.500 -0.251 0.000 0.713 277 K HN 0.151 nan 8.250 nan 0.000 0.439 278 L N 0.775 121.694 121.223 -0.505 0.000 2.083 278 L HA -0.161 4.181 4.340 0.003 0.000 0.209 278 L C 2.134 178.938 176.870 -0.110 0.000 1.083 278 L CA 1.061 55.647 54.840 -0.423 0.000 0.752 278 L CB -0.424 41.095 42.059 -0.899 0.000 0.899 278 L HN 0.111 nan 8.230 nan 0.000 0.433 279 S N -0.359 115.237 115.700 -0.173 0.000 2.515 279 S HA -0.085 4.387 4.470 0.003 0.000 0.231 279 S C 2.082 176.654 174.600 -0.046 0.000 0.987 279 S CA 1.006 59.037 58.200 -0.282 0.000 0.936 279 S CB -0.111 62.724 63.200 -0.608 0.000 0.766 279 S HN 0.595 nan 8.310 nan 0.000 0.528 280 S N 1.043 116.729 115.700 -0.023 0.000 2.481 280 S HA 0.171 4.643 4.470 0.003 0.000 0.231 280 S C 1.770 176.410 174.600 0.067 0.000 0.996 280 S CA 0.897 59.113 58.200 0.025 0.000 0.942 280 S CB -0.553 62.646 63.200 -0.002 0.000 0.768 280 S HN 0.742 nan 8.310 nan 0.000 0.520 281 G N 1.438 110.296 108.800 0.096 0.000 2.179 281 G HA2 -0.281 3.681 3.960 0.003 0.000 0.260 281 G HA3 -0.281 3.681 3.960 0.003 0.000 0.260 281 G C 0.635 175.589 174.900 0.091 0.000 0.977 281 G CA 0.529 45.699 45.100 0.116 0.000 0.641 281 G HN 0.582 nan 8.290 nan 0.000 0.533 282 K N -0.122 120.317 120.400 0.066 0.000 2.387 282 K HA 0.184 4.506 4.320 0.003 0.000 0.198 282 K C 0.533 177.171 176.600 0.064 0.000 1.022 282 K CA 0.125 56.444 56.287 0.053 0.000 1.128 282 K CB 0.389 32.909 32.500 0.032 0.000 0.853 282 K HN 0.234 nan 8.250 nan 0.000 0.523 283 E N 0.911 121.169 120.200 0.096 0.000 2.869 283 E HA 0.057 4.409 4.350 0.003 0.000 0.207 283 E C -0.217 176.537 176.600 0.257 0.000 0.986 283 E CA -0.076 56.405 56.400 0.135 0.000 1.131 283 E CB 0.943 30.676 29.700 0.056 0.000 1.098 283 E HN 0.092 nan 8.360 nan 0.000 0.459 284 Q N -1.812 118.088 119.800 0.168 0.000 2.301 284 Q HA -0.203 4.138 4.340 0.003 0.000 0.163 284 Q C -0.192 175.795 176.000 -0.022 0.000 0.576 284 Q CA 1.135 56.978 55.803 0.066 0.000 1.368 284 Q CB -2.157 26.602 28.738 0.035 0.000 1.325 284 Q HN 0.312 nan 8.270 nan 0.000 0.946 285 F N 0.851 120.846 119.950 0.075 0.000 2.399 285 F HA 0.424 4.953 4.527 0.003 0.000 0.334 285 F C 0.991 176.877 175.800 0.144 0.000 1.097 285 F CA -0.369 57.700 58.000 0.116 0.000 1.076 285 F CB 1.531 40.619 39.000 0.146 0.000 1.162 285 F HN -0.343 nan 8.300 nan 0.000 0.495 286 T N 3.269 118.017 114.554 0.324 0.000 2.743 286 T HA 0.121 4.473 4.350 0.003 0.000 0.293 286 T C -1.107 173.744 174.700 0.250 0.000 0.945 286 T CA -0.130 62.110 62.100 0.234 0.000 1.030 286 T CB -0.077 68.939 68.868 0.247 0.000 0.912 286 T HN 0.324 nan 8.240 nan 0.000 0.483 287 Y N 3.671 123.938 120.300 -0.054 0.000 2.320 287 Y HA 0.529 5.081 4.550 0.003 0.000 0.334 287 Y C -1.305 174.377 175.900 -0.363 0.000 1.055 287 Y CA -2.089 55.866 58.100 -0.242 0.000 1.143 287 Y CB 0.475 38.819 38.460 -0.193 0.000 1.193 287 Y HN 0.561 nan 8.280 nan 0.000 0.477 288 F N 8.616 128.107 119.950 -0.764 0.000 2.293 288 F HA 0.353 4.882 4.527 0.003 0.000 0.370 288 F C -1.592 173.580 175.800 -1.047 0.000 1.090 288 F CA -1.991 55.612 58.000 -0.661 0.000 1.133 288 F CB 1.276 40.106 39.000 -0.283 0.000 1.360 288 F HN 0.461 nan 8.300 nan 0.000 0.489 289 P HA -0.050 nan 4.420 nan 0.000 0.237 289 P C -0.367 176.682 177.300 -0.418 0.000 1.178 289 P CA 0.884 63.514 63.100 -0.783 0.000 0.766 289 P CB 0.171 31.581 31.700 -0.483 0.000 0.876 290 N N -0.534 117.945 118.700 -0.369 0.000 2.610 290 N HA 0.223 4.965 4.740 0.003 0.000 0.309 290 N C -1.101 174.295 175.510 -0.190 0.000 1.536 290 N CA -0.450 52.330 53.050 -0.450 0.000 0.954 290 N CB -0.066 37.864 38.487 -0.930 0.000 1.310 290 N HN 0.029 nan 8.380 nan 0.000 0.502 291 F N 1.063 120.776 119.950 -0.395 0.000 2.467 291 F HA 0.540 5.069 4.527 0.003 0.000 0.336 291 F C -1.287 174.373 175.800 -0.233 0.000 1.123 291 F CA -0.932 56.975 58.000 -0.155 0.000 0.964 291 F CB 0.708 39.632 39.000 -0.127 0.000 1.136 291 F HN -0.117 nan 8.300 nan 0.000 0.447 292 F N 4.518 124.295 119.950 -0.288 0.000 2.507 292 F HA 0.325 4.854 4.527 0.003 0.000 0.325 292 F C 0.022 175.794 175.800 -0.047 0.000 1.116 292 F CA -0.971 57.026 58.000 -0.005 0.000 0.930 292 F CB 1.219 40.322 39.000 0.171 0.000 1.146 292 F HN 0.608 nan 8.300 nan 0.000 0.447 293 H N 0.475 119.720 119.070 0.292 0.000 2.822 293 H HA 0.274 4.832 4.556 0.003 0.000 0.373 293 H C -0.630 174.898 175.328 0.334 0.000 1.223 293 H CA -0.257 55.968 56.048 0.295 0.000 1.436 293 H CB 0.695 30.661 29.762 0.340 0.000 1.439 293 H HN 0.686 nan 8.280 nan 0.000 0.618 294 Q N 0.819 120.720 119.800 0.168 0.000 2.088 294 Q HA 0.142 4.484 4.340 0.003 0.000 0.270 294 Q C -0.476 175.702 176.000 0.297 0.000 0.854 294 Q CA -0.144 55.788 55.803 0.216 0.000 1.104 294 Q CB 1.039 29.968 28.738 0.318 0.000 1.251 294 Q HN 0.902 nan 8.270 nan 0.000 0.436 295 T N -3.208 111.592 114.554 0.410 0.000 2.816 295 T HA 0.733 5.085 4.350 0.003 0.000 0.282 295 T C 0.725 175.579 174.700 0.257 0.000 0.993 295 T CA 0.072 62.377 62.100 0.342 0.000 0.994 295 T CB 1.806 70.886 68.868 0.353 0.000 1.025 295 T HN 0.210 nan 8.240 nan 0.000 0.529 296 G N -0.832 108.048 108.800 0.133 0.000 3.291 296 G HA2 0.297 4.258 3.960 0.003 0.000 0.173 296 G HA3 0.297 4.258 3.960 0.003 0.000 0.173 296 G C 0.416 175.329 174.900 0.022 0.000 1.099 296 G CA -0.574 44.584 45.100 0.097 0.000 0.794 296 G HN 0.659 nan 8.290 nan 0.000 0.651 297 Q N -0.017 119.789 119.800 0.011 0.000 2.437 297 Q HA 0.044 4.385 4.340 0.003 0.000 0.210 297 Q C 2.147 178.131 176.000 -0.027 0.000 0.972 297 Q CA 0.803 56.615 55.803 0.016 0.000 0.903 297 Q CB 0.079 28.845 28.738 0.047 0.000 0.967 297 Q HN 0.497 nan 8.270 nan 0.000 0.486 298 G N 0.510 109.200 108.800 -0.184 0.000 2.813 298 G HA2 -0.093 3.869 3.960 0.003 0.000 0.209 298 G HA3 -0.093 3.869 3.960 0.003 0.000 0.209 298 G C 0.396 174.936 174.900 -0.600 0.000 1.150 298 G CA -0.178 44.593 45.100 -0.548 0.000 0.785 298 G HN 0.031 nan 8.290 nan 0.000 0.535 299 K N -0.551 119.677 120.400 -0.286 0.000 1.673 299 K HA -0.276 4.046 4.320 0.003 0.000 0.127 299 K C 1.827 178.379 176.600 -0.079 0.000 1.035 299 K CA 2.080 58.179 56.287 -0.313 0.000 0.314 299 K CB -1.959 30.441 32.500 -0.166 0.000 0.670 299 K HN 0.234 nan 8.250 nan 0.000 0.842 300 T N 1.689 116.335 114.554 0.154 0.000 2.720 300 T HA -0.183 4.169 4.350 0.003 0.000 0.268 300 T C 2.059 176.632 174.700 -0.213 0.000 1.037 300 T CA 2.865 65.081 62.100 0.193 0.000 1.144 300 T CB -0.449 68.585 68.868 0.276 0.000 0.864 300 T HN 0.633 nan 8.240 nan 0.000 0.444 301 S N 1.774 116.997 115.700 -0.795 0.000 2.382 301 S HA -0.181 4.291 4.470 0.003 0.000 0.228 301 S C 1.655 175.751 174.600 -0.841 0.000 1.027 301 S CA 1.324 58.732 58.200 -1.319 0.000 0.991 301 S CB -0.490 61.564 63.200 -1.911 0.000 0.823 301 S HN 0.336 nan 8.310 nan 0.000 0.469 302 D N 1.412 121.529 120.400 -0.473 0.000 2.097 302 D HA -0.040 4.602 4.640 0.003 0.000 0.197 302 D C 2.223 178.573 176.300 0.083 0.000 0.984 302 D CA 1.439 55.357 54.000 -0.137 0.000 0.826 302 D CB -0.756 40.000 40.800 -0.074 0.000 0.973 302 D HN 0.482 nan 8.370 nan 0.000 0.460 303 S N 0.183 115.960 115.700 0.128 0.000 2.359 303 S HA -0.197 4.275 4.470 0.003 0.000 0.224 303 S C 1.758 176.503 174.600 0.242 0.000 1.035 303 S CA 1.359 59.719 58.200 0.267 0.000 1.018 303 S CB -0.135 63.327 63.200 0.436 0.000 0.876 303 S HN 0.234 nan 8.310 nan 0.000 0.448 304 E N -0.380 119.942 120.200 0.204 0.000 2.058 304 E HA -0.179 4.173 4.350 0.003 0.000 0.194 304 E C 1.813 178.633 176.600 0.365 0.000 0.997 304 E CA 1.492 58.069 56.400 0.294 0.000 0.801 304 E CB -0.358 29.500 29.700 0.264 0.000 0.746 304 E HN 0.656 nan 8.360 nan 0.000 0.450 305 F N 1.661 121.760 119.950 0.248 0.000 2.095 305 F HA -0.245 4.284 4.527 0.003 0.000 0.298 305 F C 2.438 178.284 175.800 0.077 0.000 1.104 305 F CA 1.870 60.087 58.000 0.362 0.000 1.232 305 F CB -0.321 38.887 39.000 0.348 0.000 0.987 305 F HN -0.096 nan 8.300 nan 0.000 0.475 306 T N 0.785 115.473 114.554 0.224 0.000 2.812 306 T HA -0.154 4.198 4.350 0.003 0.000 0.264 306 T C 2.050 176.692 174.700 -0.097 0.000 1.042 306 T CA 1.439 63.554 62.100 0.025 0.000 1.140 306 T CB -0.172 68.717 68.868 0.034 0.000 0.870 306 T HN 0.137 nan 8.240 nan 0.000 0.445 307 M N 1.362 120.924 119.600 -0.063 0.000 2.149 307 M HA -0.067 4.415 4.480 0.003 0.000 0.261 307 M C 1.157 177.347 176.300 -0.183 0.000 1.064 307 M CA 1.388 56.597 55.300 -0.152 0.000 1.102 307 M CB -0.830 31.644 32.600 -0.211 0.000 1.369 307 M HN 0.098 nan 8.290 nan 0.000 0.408 308 D N -0.568 119.705 120.400 -0.211 0.000 2.369 308 D HA 0.107 4.748 4.640 0.003 0.000 0.211 308 D C 1.106 177.100 176.300 -0.510 0.000 1.077 308 D CA 0.270 54.077 54.000 -0.322 0.000 0.842 308 D CB 0.236 40.842 40.800 -0.324 0.000 0.947 308 D HN 0.360 nan 8.370 nan 0.000 0.509 309 N N -0.947 117.471 118.700 -0.470 0.000 2.104 309 N HA -0.057 4.685 4.740 0.003 0.000 0.227 309 N C -0.053 175.320 175.510 -0.228 0.000 1.321 309 N CA 0.137 52.914 53.050 -0.454 0.000 0.877 309 N CB 1.068 39.148 38.487 -0.677 0.000 1.117 309 N HN -0.216 nan 8.380 nan 0.000 0.486 310 S N 0.712 116.299 115.700 -0.189 0.000 3.641 310 S HA -0.151 4.321 4.470 0.003 0.000 0.346 310 S C -0.268 174.358 174.600 0.043 0.000 1.074 310 S CA 0.403 58.543 58.200 -0.100 0.000 1.026 310 S CB -1.570 61.582 63.200 -0.079 0.000 0.908 310 S HN 0.276 nan 8.310 nan 0.000 0.479 311 L N 0.570 121.795 121.223 0.004 0.000 2.323 311 L HA 0.672 5.014 4.340 0.003 0.000 0.265 311 L C 0.110 176.985 176.870 0.008 0.000 1.012 311 L CA -1.239 53.697 54.840 0.160 0.000 0.820 311 L CB 1.010 43.271 42.059 0.336 0.000 1.334 311 L HN 0.144 nan 8.230 nan 0.000 0.427 312 Y N 0.022 120.417 120.300 0.158 0.000 2.300 312 Y HA 0.397 4.949 4.550 0.003 0.000 0.328 312 Y C 1.112 177.129 175.900 0.196 0.000 1.270 312 Y CA 0.204 58.380 58.100 0.127 0.000 1.352 312 Y CB 0.838 39.273 38.460 -0.041 0.000 1.286 312 Y HN 0.626 nan 8.280 nan 0.000 0.536 313 G N 1.146 110.076 108.800 0.218 0.000 2.570 313 G HA2 0.319 4.281 3.960 0.003 0.000 0.276 313 G HA3 0.319 4.281 3.960 0.003 0.000 0.276 313 G C -0.545 174.342 174.900 -0.022 0.000 1.346 313 G CA -0.730 44.322 45.100 -0.080 0.000 1.034 313 G HN 0.544 nan 8.290 nan 0.000 0.512 314 L N 0.898 122.065 121.223 -0.094 0.000 2.421 314 L HA 0.255 4.597 4.340 0.003 0.000 0.263 314 L C -0.833 176.028 176.870 -0.015 0.000 1.122 314 L CA -1.630 53.184 54.840 -0.043 0.000 0.804 314 L CB 1.834 43.860 42.059 -0.055 0.000 1.150 314 L HN 0.384 nan 8.230 nan 0.000 0.457 315 P HA -0.090 nan 4.420 nan 0.000 0.221 315 P C -0.266 177.040 177.300 0.009 0.000 1.150 315 P CA 1.164 64.264 63.100 -0.000 0.000 0.800 315 P CB 0.482 32.175 31.700 -0.010 0.000 0.787 316 Q N -0.969 118.833 119.800 0.004 0.000 2.359 316 Q HA 0.520 4.862 4.340 0.003 0.000 0.274 316 Q C 0.008 176.013 176.000 0.008 0.000 1.074 316 Q CA -0.541 55.269 55.803 0.012 0.000 0.810 316 Q CB 2.721 31.468 28.738 0.015 0.000 1.342 316 Q HN 0.141 nan 8.270 nan 0.000 0.427 317 G N 1.344 110.156 108.800 0.020 0.000 2.741 317 G HA2 -0.221 3.740 3.960 0.003 0.000 0.222 317 G HA3 -0.221 3.740 3.960 0.003 0.000 0.222 317 G C -0.761 174.132 174.900 -0.011 0.000 1.364 317 G CA -0.198 44.920 45.100 0.030 0.000 0.866 317 G HN 0.585 nan 8.290 nan 0.000 0.555 318 S N -0.287 115.410 115.700 -0.004 0.000 2.474 318 S HA 0.686 5.158 4.470 0.003 0.000 0.321 318 S C 1.391 175.940 174.600 -0.085 0.000 1.080 318 S CA 0.534 58.671 58.200 -0.106 0.000 1.106 318 S CB 1.103 64.251 63.200 -0.086 0.000 0.984 318 S HN 2.175 nan 8.310 nan 0.000 0.464 319 A N 5.286 127.986 122.820 -0.201 0.000 1.917 319 A HA -0.009 4.313 4.320 0.003 0.000 0.219 319 A C 1.578 179.161 177.584 -0.001 0.000 1.182 319 A CA 1.589 53.477 52.037 -0.249 0.000 0.633 319 A CB -0.893 17.573 19.000 -0.889 0.000 0.819 319 A HN 0.816 nan 8.150 nan 0.000 0.448 320 F N 0.827 120.652 119.950 -0.208 0.000 2.095 320 F HA -0.155 4.374 4.527 0.004 0.000 0.298 320 F C 2.857 178.643 175.800 -0.022 0.000 1.104 320 F CA 1.566 59.521 58.000 -0.076 0.000 1.232 320 F CB -0.738 38.200 39.000 -0.103 0.000 0.987 320 F HN 0.180 nan 8.300 nan 0.000 0.475 321 S N -0.316 115.505 115.700 0.202 0.000 2.406 321 S HA -0.027 4.445 4.470 0.003 0.000 0.228 321 S C 2.072 176.719 174.600 0.078 0.000 1.020 321 S CA 0.834 59.125 58.200 0.152 0.000 0.965 321 S CB -0.212 63.107 63.200 0.198 0.000 0.798 321 S HN 0.257 nan 8.310 nan 0.000 0.488 322 L N 0.120 121.380 121.223 0.062 0.000 2.408 322 L HA 0.216 4.558 4.340 0.003 0.000 0.215 322 L C 1.013 177.909 176.870 0.044 0.000 1.081 322 L CA 0.638 55.503 54.840 0.042 0.000 0.840 322 L CB 0.077 42.155 42.059 0.031 0.000 1.002 322 L HN 0.014 nan 8.230 nan 0.000 0.468 323 K N 0.212 120.652 120.400 0.067 0.000 2.646 323 K HA 0.298 4.620 4.320 0.003 0.000 0.206 323 K C 1.274 177.957 176.600 0.138 0.000 1.069 323 K CA 0.155 56.514 56.287 0.120 0.000 1.067 323 K CB 0.863 33.490 32.500 0.212 0.000 0.807 323 K HN 0.049 nan 8.250 nan 0.000 0.482 324 G N 2.029 110.829 108.800 0.001 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 0.678 175.347 174.900 -0.384 0.000 1.125 324 G CA 0.726 45.739 45.100 -0.145 0.000 0.775 324 G HN 0.338 nan 8.290 nan 0.000 0.548 325 D N -0.479 119.721 120.400 -0.333 0.000 2.462 325 D HA 0.112 4.754 4.640 0.003 0.000 0.221 325 D C 0.341 176.491 176.300 -0.249 0.000 1.173 325 D CA -0.830 52.803 54.000 -0.611 0.000 0.831 325 D CB -0.376 40.308 40.800 -0.195 0.000 1.001 325 D HN -0.069 nan 8.370 nan 0.000 0.499 326 N N 0.340 118.968 118.700 -0.120 0.000 2.340 326 N HA 0.125 4.867 4.740 0.003 0.000 0.236 326 N C -0.194 175.216 175.510 -0.167 0.000 1.296 326 N CA 0.376 53.330 53.050 -0.159 0.000 0.896 326 N CB 0.433 38.744 38.487 -0.293 0.000 1.127 326 N HN -0.038 nan 8.380 nan 0.000 0.442 327 T N 1.586 116.028 114.554 -0.187 0.000 2.832 327 T HA 0.351 4.703 4.350 0.003 0.000 0.296 327 T C -0.648 173.864 174.700 -0.312 0.000 0.968 327 T CA 0.239 62.301 62.100 -0.063 0.000 1.107 327 T CB -0.038 68.846 68.868 0.027 0.000 0.916 327 T HN 0.193 nan 8.240 nan 0.000 0.517 328 Y N 0.704 121.047 120.300 0.071 0.000 2.576 328 Y HA 0.419 4.971 4.550 0.003 0.000 0.346 328 Y C 0.526 176.041 175.900 -0.642 0.000 1.018 328 Y CA -1.108 56.845 58.100 -0.245 0.000 1.050 328 Y CB 1.927 40.383 38.460 -0.007 0.000 1.280 328 Y HN 0.468 nan 8.280 nan 0.000 0.474 329 Q N 1.517 120.718 119.800 -0.997 0.000 2.943 329 Q HA 0.279 4.621 4.340 0.003 0.000 0.327 329 Q C -0.658 174.795 176.000 -0.911 0.000 0.937 329 Q CA -0.531 54.381 55.803 -1.486 0.000 0.914 329 Q CB 1.209 28.902 28.738 -1.742 0.000 1.339 329 Q HN 0.682 nan 8.270 nan 0.000 0.417 330 S N -0.456 114.934 115.700 -0.516 0.000 2.617 330 S HA 0.190 4.662 4.470 0.003 0.000 0.269 330 S C 1.031 175.424 174.600 -0.345 0.000 1.292 330 S CA -0.681 57.229 58.200 -0.483 0.000 1.010 330 S CB 1.151 64.023 63.200 -0.547 0.000 0.944 330 S HN 0.491 nan 8.310 nan 0.000 0.536 331 L N 2.338 123.338 121.223 -0.373 0.000 1.997 331 L HA 0.020 4.362 4.340 0.003 0.000 0.216 331 L C -0.813 175.922 176.870 -0.226 0.000 1.074 331 L CA 2.207 56.851 54.840 -0.327 0.000 0.763 331 L CB -1.713 40.149 42.059 -0.329 0.000 0.890 331 L HN 0.637 nan 8.230 nan 0.000 0.434 332 P HA -0.181 nan 4.420 nan 0.000 0.216 332 P C 1.454 178.795 177.300 0.068 0.000 1.150 332 P CA 2.222 65.379 63.100 0.095 0.000 0.837 332 P CB -0.251 31.579 31.700 0.217 0.000 0.786 333 A N -0.034 122.832 122.820 0.077 0.000 1.902 333 A HA -0.143 4.179 4.320 0.003 0.000 0.217 333 A C 2.376 180.032 177.584 0.120 0.000 1.181 333 A CA 1.396 53.523 52.037 0.151 0.000 0.623 333 A CB -1.560 17.635 19.000 0.325 0.000 0.818 333 A HN 0.113 nan 8.150 nan 0.000 0.443 334 I N -0.305 120.328 120.570 0.105 0.000 2.163 334 I HA -0.280 3.892 4.170 0.003 0.000 0.243 334 I C 2.382 178.484 176.117 -0.026 0.000 1.085 334 I CA 1.210 62.523 61.300 0.021 0.000 1.347 334 I CB -0.393 37.470 38.000 -0.227 0.000 1.044 334 I HN 0.285 nan 8.210 nan 0.000 0.408 335 L N 0.319 121.476 121.223 -0.110 0.000 2.046 335 L HA -0.255 4.087 4.340 0.003 0.000 0.208 335 L C 2.362 179.311 176.870 0.132 0.000 1.077 335 L CA 1.468 56.229 54.840 -0.131 0.000 0.747 335 L CB -0.692 41.064 42.059 -0.506 0.000 0.896 335 L HN 0.342 nan 8.230 nan 0.000 0.432 336 D N -0.053 120.428 120.400 0.135 0.000 2.078 336 D HA -0.221 4.420 4.640 0.003 0.000 0.193 336 D C 2.181 178.544 176.300 0.105 0.000 0.990 336 D CA 1.628 55.730 54.000 0.169 0.000 0.827 336 D CB -0.026 40.871 40.800 0.160 0.000 0.975 336 D HN 0.293 nan 8.370 nan 0.000 0.451 337 Q N -0.711 119.116 119.800 0.045 0.000 2.084 337 Q HA -0.115 4.227 4.340 0.003 0.000 0.202 337 Q C 2.169 178.191 176.000 0.037 0.000 0.978 337 Q CA 1.115 56.918 55.803 -0.001 0.000 0.844 337 Q CB 0.080 28.762 28.738 -0.094 0.000 0.898 337 Q HN 0.193 nan 8.270 nan 0.000 0.426 338 K N 0.173 120.614 120.400 0.069 0.000 2.137 338 K HA -0.009 4.313 4.320 0.003 0.000 0.202 338 K C 1.290 177.947 176.600 0.094 0.000 1.052 338 K CA 0.992 57.329 56.287 0.083 0.000 0.961 338 K CB 0.343 32.903 32.500 0.101 0.000 0.741 338 K HN 0.272 nan 8.250 nan 0.000 0.452 339 Q N -1.170 118.717 119.800 0.146 0.000 2.103 339 Q HA 0.175 4.517 4.340 0.003 0.000 0.219 339 Q C 0.086 176.150 176.000 0.106 0.000 0.784 339 Q CA 0.251 56.148 55.803 0.157 0.000 1.014 339 Q CB 1.530 30.435 28.738 0.279 0.000 1.183 339 Q HN 0.395 nan 8.270 nan 0.000 0.469 340 G N 1.014 109.888 108.800 0.123 0.000 2.143 340 G HA2 -0.317 3.645 3.960 0.003 0.000 0.248 340 G HA3 -0.317 3.645 3.960 0.003 0.000 0.248 340 G C -0.308 174.641 174.900 0.082 0.000 0.991 340 G CA -0.086 45.057 45.100 0.073 0.000 0.689 340 G HN 0.313 nan 8.290 nan 0.000 0.522 341 Y N 0.820 121.161 120.300 0.068 0.000 2.610 341 Y HA 0.359 4.910 4.550 0.003 0.000 0.332 341 Y C 1.213 177.208 175.900 0.158 0.000 1.201 341 Y CA 0.283 58.452 58.100 0.114 0.000 1.465 341 Y CB 0.663 39.188 38.460 0.108 0.000 1.283 341 Y HN -0.064 nan 8.280 nan 0.000 0.563 342 K N 2.660 123.259 120.400 0.332 0.000 2.183 342 K HA 0.363 4.684 4.320 0.003 0.000 0.274 342 K C -0.407 176.418 176.600 0.375 0.000 1.009 342 K CA -0.416 56.056 56.287 0.308 0.000 0.888 342 K CB 1.495 34.139 32.500 0.241 0.000 1.078 342 K HN 0.713 nan 8.250 nan 0.000 0.459 343 S N 0.786 116.676 115.700 0.316 0.000 2.549 343 S HA 0.631 5.103 4.470 0.003 0.000 0.297 343 S C -0.646 174.046 174.600 0.153 0.000 1.115 343 S CA -0.892 57.468 58.200 0.267 0.000 1.059 343 S CB 1.456 64.812 63.200 0.261 0.000 1.046 343 S HN 0.587 nan 8.310 nan 0.000 0.506 344 D N -0.717 119.719 120.400 0.061 0.000 2.596 344 D HA 0.619 5.261 4.640 0.003 0.000 0.234 344 D C -1.290 174.963 176.300 -0.077 0.000 1.181 344 D CA -0.889 53.135 54.000 0.039 0.000 0.856 344 D CB 1.453 42.345 40.800 0.153 0.000 1.498 344 D HN 0.436 nan 8.370 nan 0.000 0.446 345 V N 1.026 120.887 119.914 -0.089 0.000 2.604 345 V HA 0.556 4.678 4.120 0.003 0.000 0.305 345 V C -0.369 175.853 176.094 0.213 0.000 1.043 345 V CA -0.620 61.615 62.300 -0.108 0.000 0.888 345 V CB 1.534 33.051 31.823 -0.510 0.000 0.995 345 V HN 0.631 nan 8.190 nan 0.000 0.429 346 M N 4.326 124.059 119.600 0.221 0.000 2.393 346 M HA 0.632 5.114 4.480 0.003 0.000 0.316 346 M C -1.215 175.430 176.300 0.574 0.000 1.087 346 M CA -0.518 55.032 55.300 0.417 0.000 0.937 346 M CB 2.060 34.789 32.600 0.214 0.000 1.668 346 M HN 0.843 nan 8.290 nan 0.000 0.438 347 H N 0.421 119.755 119.070 0.439 0.000 3.123 347 H HA 0.391 4.949 4.556 0.003 0.000 0.346 347 H C -0.245 175.000 175.328 -0.138 0.000 1.138 347 H CA -0.498 55.547 56.048 -0.005 0.000 1.273 347 H CB 1.649 31.483 29.762 0.119 0.000 1.926 347 H HN 0.787 nan 8.280 nan 0.000 0.524 348 G N 2.631 110.834 108.800 -0.994 0.000 3.474 348 G HA2 0.217 4.178 3.960 0.003 0.000 0.269 348 G HA3 0.217 4.178 3.960 0.003 0.000 0.269 348 G C -0.514 173.931 174.900 -0.758 0.000 1.339 348 G CA 0.090 44.711 45.100 -0.797 0.000 1.258 348 G HN 0.556 nan 8.290 nan 0.000 0.560 349 D N -1.029 118.925 120.400 -0.744 0.000 2.559 349 D HA 0.412 5.054 4.640 0.003 0.000 0.250 349 D C -0.886 175.215 176.300 -0.331 0.000 1.135 349 D CA -0.851 52.845 54.000 -0.506 0.000 0.955 349 D CB 1.344 41.920 40.800 -0.375 0.000 1.442 349 D HN -0.010 nan 8.370 nan 0.000 0.471 350 Y N 1.018 121.310 120.300 -0.012 0.000 2.336 350 Y HA 0.143 4.694 4.550 0.003 0.000 0.331 350 Y C 1.791 177.753 175.900 0.103 0.000 1.211 350 Y CA -0.066 58.046 58.100 0.021 0.000 1.346 350 Y CB 0.992 39.464 38.460 0.021 0.000 1.271 350 Y HN 0.339 nan 8.280 nan 0.000 0.538 351 K N -1.405 119.081 120.400 0.143 0.000 2.209 351 K HA -0.153 4.169 4.320 0.003 0.000 0.204 351 K C 1.208 178.010 176.600 0.336 0.000 1.048 351 K CA 1.862 58.233 56.287 0.140 0.000 0.940 351 K CB -0.389 32.060 32.500 -0.085 0.000 0.729 351 K HN 0.743 nan 8.250 nan 0.000 0.451 352 T N -2.039 112.673 114.554 0.263 0.000 3.107 352 T HA 0.077 4.429 4.350 0.003 0.000 0.249 352 T C 0.242 175.051 174.700 0.182 0.000 1.096 352 T CA -0.682 61.538 62.100 0.200 0.000 1.012 352 T CB -0.386 68.561 68.868 0.131 0.000 0.977 352 T HN 0.175 nan 8.240 nan 0.000 0.527 353 F N 1.585 121.622 119.950 0.146 0.000 2.572 353 F HA 0.327 4.856 4.527 0.003 0.000 0.370 353 F C 0.415 176.336 175.800 0.202 0.000 1.103 353 F CA -0.644 57.401 58.000 0.076 0.000 1.286 353 F CB -0.006 39.011 39.000 0.027 0.000 1.105 353 F HN 0.404 nan 8.300 nan 0.000 0.583 354 W N 4.755 125.736 121.300 -0.532 0.000 4.650 354 W HA -0.409 4.253 4.660 0.003 0.000 0.335 354 W C 1.198 177.731 176.519 0.024 0.000 1.222 354 W CA 0.555 57.785 57.345 -0.193 0.000 0.807 354 W CB -1.427 28.032 29.460 -0.001 0.000 2.290 354 W HN 0.788 nan 8.180 nan 0.000 1.514 355 N N -0.787 118.011 118.700 0.165 0.000 2.741 355 N HA -0.255 4.487 4.740 0.003 0.000 0.250 355 N C 1.111 176.628 175.510 0.011 0.000 1.115 355 N CA 1.883 54.991 53.050 0.097 0.000 0.724 355 N CB -0.884 37.652 38.487 0.083 0.000 1.090 355 N HN 0.520 nan 8.380 nan 0.000 0.558 356 R N -0.372 120.144 120.500 0.028 0.000 2.096 356 R HA -0.132 4.210 4.340 0.003 0.000 0.235 356 R C 1.529 177.563 176.300 -0.443 0.000 1.127 356 R CA 1.634 57.464 56.100 -0.451 0.000 0.968 356 R CB -0.308 29.666 30.300 -0.543 0.000 0.861 356 R HN 0.424 nan 8.270 nan 0.000 0.440 357 D N 0.509 120.948 120.400 0.065 0.000 2.116 357 D HA -0.247 4.394 4.640 0.003 0.000 0.193 357 D C 1.992 178.435 176.300 0.238 0.000 0.998 357 D CA 1.578 55.766 54.000 0.314 0.000 0.836 357 D CB 0.073 41.058 40.800 0.308 0.000 0.951 357 D HN 0.200 nan 8.370 nan 0.000 0.449 358 Q N -0.460 119.394 119.800 0.090 0.000 2.016 358 Q HA -0.111 4.231 4.340 0.003 0.000 0.200 358 Q C 2.249 178.273 176.000 0.039 0.000 0.978 358 Q CA 1.467 57.326 55.803 0.093 0.000 0.833 358 Q CB 0.018 28.777 28.738 0.035 0.000 0.895 358 Q HN 0.227 nan 8.270 nan 0.000 0.427 359 V N 0.558 120.309 119.914 -0.272 0.000 2.287 359 V HA -0.276 3.846 4.120 0.003 0.000 0.248 359 V C 2.148 177.889 176.094 -0.587 0.000 1.053 359 V CA 1.766 63.676 62.300 -0.650 0.000 1.027 359 V CB -0.908 30.100 31.823 -1.358 0.000 0.646 359 V HN 0.442 nan 8.190 nan 0.000 0.447 360 Y N 0.976 121.009 120.300 -0.445 0.000 2.256 360 Y HA -0.167 4.385 4.550 0.003 0.000 0.288 360 Y C 2.413 178.285 175.900 -0.047 0.000 1.155 360 Y CA 0.779 58.724 58.100 -0.258 0.000 1.203 360 Y CB -0.912 37.434 38.460 -0.190 0.000 0.980 360 Y HN 0.334 nan 8.280 nan 0.000 0.530 361 K N -0.864 119.666 120.400 0.217 0.000 2.097 361 K HA -0.183 4.139 4.320 0.003 0.000 0.206 361 K C 1.697 178.193 176.600 -0.173 0.000 1.049 361 K CA 1.756 58.034 56.287 -0.015 0.000 0.933 361 K CB -0.351 32.175 32.500 0.042 0.000 0.717 361 K HN 0.412 nan 8.250 nan 0.000 0.442 362 H N -0.765 118.297 119.070 -0.013 0.000 2.462 362 H HA -0.016 4.542 4.556 0.003 0.000 0.292 362 H C 1.444 176.935 175.328 0.271 0.000 1.049 362 H CA 0.962 57.090 56.048 0.134 0.000 1.334 362 H CB 0.046 29.946 29.762 0.230 0.000 1.404 362 H HN 0.080 nan 8.280 nan 0.000 0.544 363 F N -0.375 119.593 119.950 0.030 0.000 2.558 363 F HA 0.202 4.731 4.527 0.003 0.000 0.298 363 F C 1.810 177.542 175.800 -0.112 0.000 1.119 363 F CA 0.987 58.947 58.000 -0.067 0.000 1.451 363 F CB -0.600 38.331 39.000 -0.115 0.000 1.091 363 F HN 0.295 nan 8.300 nan 0.000 0.563 364 G N 0.977 109.695 108.800 -0.137 0.000 2.149 364 G HA2 -0.252 3.709 3.960 0.003 0.000 0.235 364 G HA3 -0.252 3.709 3.960 0.003 0.000 0.235 364 G C 0.189 174.945 174.900 -0.240 0.000 1.018 364 G CA -0.322 44.504 45.100 -0.457 0.000 0.728 364 G HN 0.135 nan 8.290 nan 0.000 0.508 365 I N 1.179 121.668 120.570 -0.135 0.000 2.471 365 I HA 0.118 4.289 4.170 0.003 0.000 0.286 365 I C 1.075 177.361 176.117 0.281 0.000 1.079 365 I CA 0.024 61.343 61.300 0.032 0.000 1.398 365 I CB 0.836 38.742 38.000 -0.156 0.000 1.403 365 I HN 0.115 nan 8.210 nan 0.000 0.530 366 D N 5.672 126.280 120.400 0.346 0.000 2.162 366 D HA -0.002 4.640 4.640 0.003 0.000 0.203 366 D C 0.444 177.025 176.300 0.469 0.000 0.967 366 D CA 1.326 55.611 54.000 0.474 0.000 0.840 366 D CB 0.604 41.602 40.800 0.331 0.000 0.972 366 D HN 0.503 nan 8.370 nan 0.000 0.482 367 K N -0.249 120.322 120.400 0.284 0.000 2.469 367 K HA 0.325 4.647 4.320 0.003 0.000 0.254 367 K C -1.452 175.151 176.600 0.006 0.000 0.939 367 K CA -0.726 55.655 56.287 0.157 0.000 0.812 367 K CB 2.754 35.272 32.500 0.030 0.000 1.301 367 K HN -0.193 nan 8.250 nan 0.000 0.433 368 F N 3.143 122.874 119.950 -0.366 0.000 2.610 368 F HA 0.336 4.864 4.527 0.003 0.000 0.355 368 F C -1.523 174.073 175.800 -0.340 0.000 1.140 368 F CA -1.428 56.370 58.000 -0.337 0.000 1.037 368 F CB 0.425 39.065 39.000 -0.599 0.000 1.287 368 F HN 0.460 nan 8.300 nan 0.000 0.457 369 Y N 5.683 125.857 120.300 -0.211 0.000 2.636 369 Y HA 0.165 4.717 4.550 0.003 0.000 0.341 369 Y C 0.961 176.761 175.900 -0.166 0.000 1.169 369 Y CA -0.731 56.926 58.100 -0.739 0.000 1.498 369 Y CB -0.062 37.956 38.460 -0.736 0.000 1.362 369 Y HN 0.528 nan 8.280 nan 0.000 0.494 370 D N 1.174 121.456 120.400 -0.196 0.000 2.453 370 D HA 0.138 4.780 4.640 0.003 0.000 0.282 370 D C 1.425 177.810 176.300 0.142 0.000 1.222 370 D CA -0.118 53.770 54.000 -0.186 0.000 1.079 370 D CB 0.294 40.709 40.800 -0.641 0.000 1.128 370 D HN 0.337 nan 8.370 nan 0.000 0.568 371 A N -0.781 121.935 122.820 -0.173 0.000 2.076 371 A HA -0.130 4.192 4.320 0.003 0.000 0.220 371 A C 2.049 179.604 177.584 -0.048 0.000 1.160 371 A CA 2.546 54.416 52.037 -0.278 0.000 0.653 371 A CB -1.490 16.786 19.000 -1.207 0.000 0.801 371 A HN 0.746 nan 8.150 nan 0.000 0.455 372 T N -4.409 110.152 114.554 0.012 0.000 3.098 372 T HA -0.084 4.268 4.350 0.003 0.000 0.266 372 T C 1.170 175.782 174.700 -0.146 0.000 1.145 372 T CA 1.149 63.256 62.100 0.012 0.000 1.092 372 T CB -0.595 68.266 68.868 -0.012 0.000 0.908 372 T HN 0.543 nan 8.240 nan 0.000 0.526 373 Y N 0.168 120.415 120.300 -0.089 0.000 2.457 373 Y HA 0.415 4.967 4.550 0.003 0.000 0.263 373 Y C -0.094 175.554 175.900 -0.420 0.000 1.164 373 Y CA -1.026 56.921 58.100 -0.254 0.000 1.274 373 Y CB 0.233 38.427 38.460 -0.443 0.000 1.097 373 Y HN 0.245 nan 8.280 nan 0.000 0.523 374 Y N -1.197 119.233 120.300 0.218 0.000 2.576 374 Y HA 0.273 4.825 4.550 0.003 0.000 0.346 374 Y C -0.462 175.481 175.900 0.072 0.000 1.018 374 Y CA -2.136 56.059 58.100 0.159 0.000 1.050 374 Y CB 0.842 39.387 38.460 0.142 0.000 1.280 374 Y HN -0.253 nan 8.280 nan 0.000 0.474 375 D N 2.239 122.770 120.400 0.218 0.000 2.352 375 D HA 0.108 4.750 4.640 0.003 0.000 0.245 375 D C 0.009 176.372 176.300 0.105 0.000 1.224 375 D CA 0.079 54.153 54.000 0.123 0.000 0.879 375 D CB 0.748 41.602 40.800 0.089 0.000 1.057 375 D HN 0.452 nan 8.370 nan 0.000 0.491 376 M N 2.123 121.776 119.600 0.087 0.000 2.626 376 M HA 0.075 4.557 4.480 0.003 0.000 0.262 376 M C 0.437 176.765 176.300 0.046 0.000 1.256 376 M CA -0.231 55.106 55.300 0.061 0.000 0.981 376 M CB -0.747 31.902 32.600 0.081 0.000 1.492 376 M HN 0.101 nan 8.290 nan 0.000 0.474 377 S N 1.355 117.079 115.700 0.041 0.000 2.576 377 S HA -0.014 4.458 4.470 0.003 0.000 0.272 377 S C 1.042 175.650 174.600 0.013 0.000 1.352 377 S CA -0.331 57.885 58.200 0.026 0.000 1.021 377 S CB 0.789 64.004 63.200 0.025 0.000 0.887 377 S HN 0.364 nan 8.310 nan 0.000 0.542 378 D N 1.764 122.167 120.400 0.006 0.000 2.158 378 D HA -0.158 4.484 4.640 0.003 0.000 0.197 378 D C 1.927 178.222 176.300 -0.008 0.000 0.995 378 D CA 1.350 55.347 54.000 -0.005 0.000 0.846 378 D CB -0.173 40.623 40.800 -0.007 0.000 0.941 378 D HN 0.737 nan 8.370 nan 0.000 0.456 379 K N 0.187 120.587 120.400 0.001 0.000 2.362 379 K HA -0.044 4.277 4.320 0.003 0.000 0.200 379 K C 0.989 177.594 176.600 0.007 0.000 1.046 379 K CA 1.127 57.416 56.287 0.003 0.000 0.952 379 K CB -0.168 32.337 32.500 0.010 0.000 0.753 379 K HN 0.116 nan 8.250 nan 0.000 0.466 380 N N 0.833 119.538 118.700 0.009 0.000 2.205 380 N HA 0.046 4.787 4.740 0.003 0.000 0.201 380 N C -0.639 174.863 175.510 -0.013 0.000 1.128 380 N CA -0.204 52.856 53.050 0.015 0.000 0.867 380 N CB 1.334 39.842 38.487 0.034 0.000 0.996 380 N HN 0.105 nan 8.380 nan 0.000 0.503 381 V N -2.023 117.871 119.914 -0.033 0.000 2.864 381 V HA 0.782 4.904 4.120 0.003 0.000 0.314 381 V C -0.388 175.656 176.094 -0.084 0.000 1.073 381 V CA -0.843 61.417 62.300 -0.067 0.000 0.956 381 V CB 1.958 33.744 31.823 -0.062 0.000 1.023 381 V HN -0.247 nan 8.190 nan 0.000 0.435 382 V N 3.413 123.257 119.914 -0.116 0.000 3.012 382 V HA 0.600 4.722 4.120 0.003 0.000 0.307 382 V C 0.367 176.377 176.094 -0.141 0.000 1.166 382 V CA 0.524 62.748 62.300 -0.126 0.000 0.974 382 V CB 1.590 33.321 31.823 -0.154 0.000 1.040 382 V HN 1.573 nan 8.190 nan 0.000 0.428 383 N N 2.800 121.421 118.700 -0.130 0.000 1.629 383 N HA -0.270 4.472 4.740 0.003 0.000 0.153 383 N C 0.768 176.171 175.510 -0.178 0.000 0.652 383 N CA 2.753 55.715 53.050 -0.146 0.000 1.156 383 N CB -1.348 37.051 38.487 -0.147 0.000 1.324 383 N HN 0.631 nan 8.380 nan 0.000 0.449 384 L N 0.297 121.376 121.223 -0.240 0.000 2.395 384 L HA 0.320 4.662 4.340 0.003 0.000 0.218 384 L C 1.629 178.337 176.870 -0.271 0.000 1.130 384 L CA 0.971 55.627 54.840 -0.306 0.000 0.826 384 L CB -0.638 41.148 42.059 -0.456 0.000 0.941 384 L HN 0.767 nan 8.230 nan 0.000 0.451 385 G N -0.774 107.882 108.800 -0.240 0.000 2.566 385 G HA2 0.074 4.036 3.960 0.003 0.000 0.138 385 G HA3 0.074 4.036 3.960 0.003 0.000 0.138 385 G C -1.658 173.106 174.900 -0.227 0.000 1.133 385 G CA -0.756 44.204 45.100 -0.234 0.000 1.037 385 G HN -0.181 nan 8.290 nan 0.000 0.491 386 L N 1.638 122.690 121.223 -0.285 0.000 2.525 386 L HA 0.391 4.733 4.340 0.003 0.000 0.278 386 L C 0.810 177.564 176.870 -0.193 0.000 1.218 386 L CA 0.261 54.963 54.840 -0.229 0.000 0.878 386 L CB 0.136 42.005 42.059 -0.317 0.000 1.127 386 L HN 0.466 nan 8.230 nan 0.000 0.492 387 K N 3.704 124.058 120.400 -0.078 0.000 2.401 387 K HA 0.016 4.338 4.320 0.003 0.000 0.278 387 K C 0.594 177.268 176.600 0.123 0.000 1.018 387 K CA -0.343 55.957 56.287 0.021 0.000 0.981 387 K CB 0.537 33.092 32.500 0.091 0.000 0.933 387 K HN 0.598 nan 8.250 nan 0.000 0.477 388 D N 2.572 123.128 120.400 0.260 0.000 2.182 388 D HA -0.151 4.491 4.640 0.003 0.000 0.201 388 D C 1.238 177.693 176.300 0.259 0.000 0.986 388 D CA 1.503 55.636 54.000 0.223 0.000 0.847 388 D CB 0.236 41.206 40.800 0.283 0.000 0.942 388 D HN 0.437 nan 8.370 nan 0.000 0.467 389 K N 0.012 120.543 120.400 0.218 0.000 2.025 389 K HA -0.107 4.215 4.320 0.003 0.000 0.207 389 K C 2.134 178.817 176.600 0.137 0.000 1.049 389 K CA 0.480 56.828 56.287 0.103 0.000 0.933 389 K CB -0.127 32.344 32.500 -0.048 0.000 0.714 389 K HN 0.062 nan 8.250 nan 0.000 0.438 390 I N 1.042 121.694 120.570 0.138 0.000 2.226 390 I HA -0.239 3.933 4.170 0.003 0.000 0.245 390 I C 1.915 178.100 176.117 0.113 0.000 1.100 390 I CA 1.060 62.428 61.300 0.114 0.000 1.374 390 I CB -0.319 37.745 38.000 0.107 0.000 1.057 390 I HN 0.066 nan 8.210 nan 0.000 0.413 391 F N 0.838 120.722 119.950 -0.109 0.000 2.065 391 F HA -0.295 4.234 4.527 0.003 0.000 0.298 391 F C 2.051 177.768 175.800 -0.139 0.000 1.112 391 F CA 1.925 59.742 58.000 -0.304 0.000 1.212 391 F CB -0.940 37.758 39.000 -0.504 0.000 0.975 391 F HN 0.099 nan 8.300 nan 0.000 0.476 392 F N 0.707 120.495 119.950 -0.271 0.000 2.186 392 F HA -0.091 4.437 4.527 0.003 0.000 0.299 392 F C 2.421 178.160 175.800 -0.102 0.000 1.090 392 F CA 1.728 59.516 58.000 -0.353 0.000 1.307 392 F CB -0.994 37.912 39.000 -0.158 0.000 1.019 392 F HN -0.048 nan 8.300 nan 0.000 0.489 393 K N 0.754 121.242 120.400 0.147 0.000 2.002 393 K HA -0.169 4.153 4.320 0.003 0.000 0.209 393 K C 1.697 178.319 176.600 0.037 0.000 1.048 393 K CA 2.050 58.390 56.287 0.088 0.000 0.930 393 K CB -0.621 31.912 32.500 0.055 0.000 0.714 393 K HN 0.036 nan 8.250 nan 0.000 0.438 394 D N -0.412 120.013 120.400 0.042 0.000 2.144 394 D HA -0.082 4.559 4.640 0.003 0.000 0.199 394 D C 1.915 178.197 176.300 -0.030 0.000 0.984 394 D CA 1.235 55.236 54.000 0.002 0.000 0.834 394 D CB -0.279 40.664 40.800 0.239 0.000 0.955 394 D HN 0.157 nan 8.370 nan 0.000 0.465 395 S N 0.480 116.200 115.700 0.032 0.000 2.368 395 S HA -0.122 4.349 4.470 0.003 0.000 0.225 395 S C 2.113 176.740 174.600 0.045 0.000 1.030 395 S CA 1.048 59.243 58.200 -0.009 0.000 0.999 395 S CB -0.218 62.723 63.200 -0.431 0.000 0.844 395 S HN 0.369 nan 8.310 nan 0.000 0.459 396 A N 2.224 125.129 122.820 0.140 0.000 1.902 396 A HA -0.180 4.142 4.320 0.003 0.000 0.217 396 A C 1.861 179.459 177.584 0.024 0.000 1.181 396 A CA 1.790 53.924 52.037 0.161 0.000 0.623 396 A CB -0.895 18.186 19.000 0.135 0.000 0.818 396 A HN 0.625 nan 8.150 nan 0.000 0.443 397 N N -1.687 116.985 118.700 -0.048 0.000 2.120 397 N HA -0.175 4.566 4.740 0.003 0.000 0.188 397 N C 1.557 177.000 175.510 -0.112 0.000 1.024 397 N CA 1.608 54.589 53.050 -0.116 0.000 0.852 397 N CB -0.323 38.044 38.487 -0.201 0.000 1.003 397 N HN 0.556 nan 8.380 nan 0.000 0.424 398 Y N 1.548 121.793 120.300 -0.093 0.000 2.200 398 Y HA -0.115 4.437 4.550 0.003 0.000 0.290 398 Y C 2.364 178.134 175.900 -0.216 0.000 1.137 398 Y CA 0.953 58.955 58.100 -0.164 0.000 1.163 398 Y CB -0.457 37.773 38.460 -0.384 0.000 0.988 398 Y HN 0.129 nan 8.280 nan 0.000 0.518 399 Q N -0.715 119.042 119.800 -0.072 0.000 2.124 399 Q HA -0.144 4.198 4.340 0.003 0.000 0.202 399 Q C 2.476 178.406 176.000 -0.116 0.000 0.977 399 Q CA 1.246 56.918 55.803 -0.218 0.000 0.850 399 Q CB -0.356 28.317 28.738 -0.108 0.000 0.901 399 Q HN 0.479 nan 8.270 nan 0.000 0.429 400 A N 1.266 124.082 122.820 -0.006 0.000 2.070 400 A HA -0.175 4.147 4.320 0.003 0.000 0.220 400 A C 1.592 179.202 177.584 0.044 0.000 1.159 400 A CA 1.221 53.281 52.037 0.039 0.000 0.656 400 A CB -0.127 18.887 19.000 0.023 0.000 0.800 400 A HN 0.175 nan 8.150 nan 0.000 0.453 401 K N -1.034 119.386 120.400 0.034 0.000 2.374 401 K HA 0.233 4.555 4.320 0.003 0.000 0.196 401 K C -0.058 176.579 176.600 0.062 0.000 1.023 401 K CA -0.139 56.185 56.287 0.062 0.000 1.103 401 K CB 0.204 32.763 32.500 0.099 0.000 0.848 401 K HN 0.368 nan 8.250 nan 0.000 0.528 402 M N 1.451 121.059 119.600 0.012 0.000 2.314 402 M HA 0.197 4.679 4.480 0.003 0.000 0.342 402 M C -0.036 176.344 176.300 0.134 0.000 1.171 402 M CA -0.180 55.123 55.300 0.006 0.000 1.098 402 M CB 1.088 33.522 32.600 -0.276 0.000 1.559 402 M HN -0.132 nan 8.290 nan 0.000 0.459 403 K N 1.042 121.534 120.400 0.153 0.000 2.298 403 K HA 0.257 4.579 4.320 0.003 0.000 0.280 403 K C -0.090 176.670 176.600 0.266 0.000 1.032 403 K CA -0.130 56.259 56.287 0.170 0.000 0.958 403 K CB 0.700 33.268 32.500 0.113 0.000 0.978 403 K HN 0.537 nan 8.250 nan 0.000 0.472 404 S N 3.182 118.994 115.700 0.186 0.000 2.586 404 S HA 0.313 4.785 4.470 0.003 0.000 0.274 404 S C -2.051 172.527 174.600 -0.038 0.000 1.281 404 S CA -1.168 57.080 58.200 0.079 0.000 1.035 404 S CB 0.707 63.898 63.200 -0.015 0.000 0.962 404 S HN 0.487 nan 8.310 nan 0.000 0.512 405 P HA 0.433 nan 4.420 nan 0.000 0.284 405 P C -1.135 176.089 177.300 -0.127 0.000 1.253 405 P CA -0.485 62.382 63.100 -0.389 0.000 0.800 405 P CB 0.352 31.489 31.700 -0.939 0.000 0.961 406 F N 0.639 120.632 119.950 0.072 0.000 2.593 406 F HA 0.676 5.205 4.527 0.003 0.000 0.320 406 F C -1.407 174.690 175.800 0.494 0.000 1.060 406 F CA -1.519 56.644 58.000 0.272 0.000 0.940 406 F CB 1.570 40.680 39.000 0.183 0.000 1.268 406 F HN 0.200 nan 8.300 nan 0.000 0.475 407 Y N 1.912 122.573 120.300 0.602 0.000 2.363 407 Y HA 0.587 5.139 4.550 0.003 0.000 0.325 407 Y C -1.172 174.947 175.900 0.364 0.000 0.984 407 Y CA -1.433 56.893 58.100 0.377 0.000 1.248 407 Y CB 1.127 39.679 38.460 0.153 0.000 1.116 407 Y HN 0.823 nan 8.280 nan 0.000 0.470 408 S N 6.027 121.887 115.700 0.267 0.000 2.478 408 S HA 0.389 4.861 4.470 0.003 0.000 0.312 408 S C -1.720 172.921 174.600 0.067 0.000 1.094 408 S CA -0.458 57.819 58.200 0.129 0.000 1.081 408 S CB 0.310 63.656 63.200 0.242 0.000 1.007 408 S HN 0.896 nan 8.310 nan 0.000 0.475 409 H N 5.497 124.488 119.070 -0.131 0.000 2.587 409 H HA 0.473 5.031 4.556 0.003 0.000 0.325 409 H C -1.126 174.232 175.328 0.050 0.000 1.012 409 H CA -0.881 55.133 56.048 -0.057 0.000 1.213 409 H CB 0.646 30.301 29.762 -0.179 0.000 1.431 409 H HN 0.479 nan 8.280 nan 0.000 0.492 410 L N 7.682 129.051 121.223 0.244 0.000 2.265 410 L HA 0.356 4.698 4.340 0.003 0.000 0.289 410 L C -0.295 176.661 176.870 0.143 0.000 1.033 410 L CA -0.614 54.344 54.840 0.197 0.000 0.814 410 L CB 1.457 43.578 42.059 0.103 0.000 1.203 410 L HN 0.576 nan 8.230 nan 0.000 0.423 411 I N 3.086 123.638 120.570 -0.031 0.000 2.312 411 I HA 0.216 4.388 4.170 0.003 0.000 0.290 411 I C 0.916 176.896 176.117 -0.229 0.000 1.008 411 I CA -0.291 60.804 61.300 -0.342 0.000 1.226 411 I CB 1.734 39.244 38.000 -0.816 0.000 1.371 411 I HN 0.631 nan 8.210 nan 0.000 0.468 412 T N 2.949 117.533 114.554 0.051 0.000 2.771 412 T HA 0.412 4.763 4.350 0.003 0.000 0.290 412 T C 0.273 174.951 174.700 -0.035 0.000 1.005 412 T CA -0.336 61.662 62.100 -0.171 0.000 0.944 412 T CB 2.030 70.895 68.868 -0.004 0.000 1.147 412 T HN 0.472 nan 8.240 nan 0.000 0.534 413 L N -1.670 119.497 121.223 -0.094 0.000 3.122 413 L HA 0.250 4.592 4.340 0.003 0.000 0.296 413 L C 2.223 179.100 176.870 0.010 0.000 1.040 413 L CA 0.682 55.491 54.840 -0.051 0.000 1.164 413 L CB -0.533 41.356 42.059 -0.284 0.000 1.990 413 L HN 0.872 nan 8.230 nan 0.000 0.579 414 T N 0.018 114.579 114.554 0.012 0.000 2.867 414 T HA -0.085 4.267 4.350 0.003 0.000 0.268 414 T C 1.008 175.783 174.700 0.125 0.000 1.057 414 T CA 1.399 63.514 62.100 0.024 0.000 1.136 414 T CB -0.370 68.507 68.868 0.014 0.000 0.874 414 T HN 0.170 nan 8.240 nan 0.000 0.466 415 N N 2.070 120.893 118.700 0.205 0.000 3.243 415 N HA -0.025 4.717 4.740 0.003 0.000 0.310 415 N C -0.685 175.129 175.510 0.506 0.000 1.313 415 N CA -0.025 53.218 53.050 0.321 0.000 1.204 415 N CB -0.460 38.144 38.487 0.194 0.000 1.483 415 N HN 0.381 nan 8.380 nan 0.000 0.553 416 H N 0.800 119.995 119.070 0.208 0.000 2.637 416 H HA 0.101 4.659 4.556 0.003 0.000 0.363 416 H C -0.921 173.980 175.328 -0.711 0.000 1.131 416 H CA -0.742 55.279 56.048 -0.046 0.000 1.183 416 H CB 0.781 30.537 29.762 -0.011 0.000 1.637 416 H HN 0.222 nan 8.280 nan 0.000 0.531 417 Y N 6.127 125.671 120.300 -1.259 0.000 2.904 417 Y HA -0.023 4.529 4.550 0.003 0.000 0.336 417 Y C -1.415 174.277 175.900 -0.345 0.000 1.263 417 Y CA -0.531 56.879 58.100 -1.149 0.000 1.547 417 Y CB 0.833 38.951 38.460 -0.570 0.000 1.272 417 Y HN 0.478 nan 8.280 nan 0.000 0.596 418 P HA 0.041 nan 4.420 nan 0.000 0.255 418 P C -0.835 176.133 177.300 -0.554 0.000 1.301 418 P CA 0.214 62.510 63.100 -1.340 0.000 0.817 418 P CB -0.394 30.754 31.700 -0.921 0.000 1.259 419 F N -0.645 119.231 119.950 -0.124 0.000 2.890 419 F HA -0.161 4.368 4.527 0.003 0.000 0.333 419 F C 0.330 176.091 175.800 -0.066 0.000 1.012 419 F CA 0.720 58.706 58.000 -0.024 0.000 1.090 419 F CB -3.091 35.955 39.000 0.077 0.000 1.281 419 F HN 0.001 nan 8.300 nan 0.000 0.786 420 T N -0.820 113.728 114.554 -0.011 0.000 2.829 420 T HA 0.788 5.140 4.350 0.003 0.000 0.282 420 T C -0.595 174.064 174.700 -0.068 0.000 0.990 420 T CA -0.897 61.179 62.100 -0.041 0.000 1.028 420 T CB 2.692 71.511 68.868 -0.081 0.000 0.951 420 T HN 0.374 nan 8.240 nan 0.000 0.460 421 L N 1.906 123.086 121.223 -0.072 0.000 2.455 421 L HA 0.448 4.790 4.340 0.003 0.000 0.264 421 L C -1.089 175.725 176.870 -0.092 0.000 0.968 421 L CA -0.482 54.280 54.840 -0.130 0.000 0.827 421 L CB 2.153 44.129 42.059 -0.138 0.000 1.317 421 L HN 0.702 nan 8.230 nan 0.000 0.407 422 D N 3.306 123.643 120.400 -0.104 0.000 2.458 422 D HA -0.046 4.596 4.640 0.003 0.000 0.243 422 D C 0.814 177.091 176.300 -0.039 0.000 1.146 422 D CA 0.318 54.281 54.000 -0.062 0.000 0.877 422 D CB 1.327 42.093 40.800 -0.057 0.000 1.176 422 D HN 0.733 nan 8.370 nan 0.000 0.461 423 E N 2.519 122.707 120.200 -0.021 0.000 2.136 423 E HA -0.268 4.084 4.350 0.003 0.000 0.202 423 E C 1.181 177.783 176.600 0.003 0.000 1.019 423 E CA 1.359 57.755 56.400 -0.006 0.000 0.819 423 E CB 0.264 29.962 29.700 -0.004 0.000 0.739 423 E HN 0.276 nan 8.360 nan 0.000 0.458 424 K N 0.118 120.518 120.400 0.002 0.000 2.209 424 K HA -0.134 4.188 4.320 0.003 0.000 0.204 424 K C 1.300 177.918 176.600 0.031 0.000 1.048 424 K CA 1.210 57.505 56.287 0.013 0.000 0.940 424 K CB 0.019 32.524 32.500 0.009 0.000 0.729 424 K HN 0.291 nan 8.250 nan 0.000 0.451 425 D N 0.321 120.739 120.400 0.030 0.000 2.346 425 D HA 0.043 4.685 4.640 0.003 0.000 0.206 425 D C 0.494 176.870 176.300 0.126 0.000 1.001 425 D CA 0.164 54.216 54.000 0.086 0.000 0.871 425 D CB 0.156 40.969 40.800 0.022 0.000 0.943 425 D HN 0.047 nan 8.370 nan 0.000 0.518 426 A N 0.741 123.599 122.820 0.063 0.000 2.425 426 A HA 0.373 4.695 4.320 0.003 0.000 0.249 426 A C 1.172 178.795 177.584 0.064 0.000 1.084 426 A CA 0.095 52.173 52.037 0.069 0.000 0.781 426 A CB 0.329 19.348 19.000 0.032 0.000 1.019 426 A HN 0.144 nan 8.150 nan 0.000 0.490 427 T N -0.248 114.344 114.554 0.064 0.000 3.091 427 T HA 0.456 4.808 4.350 0.003 0.000 0.277 427 T C 0.102 174.818 174.700 0.026 0.000 0.996 427 T CA 0.132 62.255 62.100 0.037 0.000 0.897 427 T CB -0.471 68.414 68.868 0.028 0.000 1.109 427 T HN 0.565 nan 8.240 nan 0.000 0.534 428 I N 0.814 121.401 120.570 0.029 0.000 2.769 428 I HA 0.467 4.639 4.170 0.003 0.000 0.298 428 I C -1.113 175.017 176.117 0.022 0.000 1.128 428 I CA -0.922 60.391 61.300 0.022 0.000 1.031 428 I CB 2.595 40.606 38.000 0.019 0.000 1.235 428 I HN 0.030 nan 8.210 nan 0.000 0.423 429 E N 5.323 125.535 120.200 0.020 0.000 2.373 429 E HA 0.199 4.551 4.350 0.003 0.000 0.263 429 E C -0.647 175.968 176.600 0.024 0.000 1.073 429 E CA -0.558 55.854 56.400 0.020 0.000 0.894 429 E CB 0.882 30.593 29.700 0.018 0.000 1.008 429 E HN 0.407 nan 8.360 nan 0.000 0.420 430 K N 1.020 121.436 120.400 0.026 0.000 2.440 430 K HA 0.020 4.341 4.320 0.003 0.000 0.270 430 K C 0.429 177.049 176.600 0.033 0.000 0.980 430 K CA -0.162 56.144 56.287 0.032 0.000 0.953 430 K CB 0.373 32.893 32.500 0.033 0.000 0.925 430 K HN 0.529 nan 8.250 nan 0.000 0.497 431 S N 0.314 116.039 115.700 0.041 0.000 2.606 431 S HA -0.044 4.428 4.470 0.003 0.000 0.257 431 S C 0.456 175.076 174.600 0.034 0.000 1.327 431 S CA -0.567 57.657 58.200 0.039 0.000 0.984 431 S CB 0.511 63.740 63.200 0.048 0.000 0.941 431 S HN 0.801 nan 8.310 nan 0.000 0.576 432 N N -0.042 118.676 118.700 0.030 0.000 2.541 432 N HA 0.073 4.815 4.740 0.003 0.000 0.297 432 N C 0.970 176.495 175.510 0.025 0.000 1.503 432 N CA 0.312 53.378 53.050 0.026 0.000 0.919 432 N CB 0.077 38.577 38.487 0.022 0.000 1.305 432 N HN 0.839 nan 8.380 nan 0.000 0.501 433 T N -3.497 111.074 114.554 0.029 0.000 3.023 433 T HA 0.140 4.492 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 1.291 63.407 62.100 0.027 0.000 1.129 433 T CB 0.064 68.948 68.868 0.027 0.000 0.899 433 T HN 0.310 nan 8.240 nan 0.000 0.491 434 G N 1.102 109.924 108.800 0.036 0.000 2.217 434 G HA2 -0.228 3.734 3.960 0.003 0.000 0.246 434 G HA3 -0.228 3.734 3.960 0.003 0.000 0.246 434 G C -0.142 174.790 174.900 0.055 0.000 0.990 434 G CA 0.124 45.248 45.100 0.039 0.000 0.627 434 G HN 0.732 nan 8.290 nan 0.000 0.522 435 D N 1.161 121.602 120.400 0.068 0.000 2.339 435 D HA 0.634 5.276 4.640 0.003 0.000 0.241 435 D C 1.535 177.892 176.300 0.094 0.000 1.183 435 D CA 0.447 54.509 54.000 0.104 0.000 0.859 435 D CB 1.000 41.882 40.800 0.137 0.000 1.067 435 D HN 0.398 nan 8.370 nan 0.000 0.484 436 A N 3.422 126.301 122.820 0.098 0.000 2.019 436 A HA -0.139 4.183 4.320 0.003 0.000 0.219 436 A C 2.005 179.645 177.584 0.092 0.000 1.164 436 A CA 1.509 53.593 52.037 0.078 0.000 0.644 436 A CB -0.264 18.772 19.000 0.060 0.000 0.805 436 A HN 0.636 nan 8.150 nan 0.000 0.449 437 T N -0.501 114.120 114.554 0.111 0.000 2.701 437 T HA -0.094 4.258 4.350 0.003 0.000 0.263 437 T C 1.907 176.645 174.700 0.064 0.000 1.040 437 T CA 1.567 63.745 62.100 0.130 0.000 1.147 437 T CB -0.448 68.426 68.868 0.009 0.000 0.865 437 T HN 0.157 nan 8.240 nan 0.000 0.426 438 V N 2.295 122.184 119.914 -0.042 0.000 2.295 438 V HA -0.163 3.959 4.120 0.003 0.000 0.246 438 V C 2.349 178.477 176.094 0.056 0.000 1.049 438 V CA 1.761 64.037 62.300 -0.040 0.000 1.024 438 V CB -0.628 31.178 31.823 -0.029 0.000 0.648 438 V HN 0.402 nan 8.190 nan 0.000 0.447 439 D N 0.712 121.149 120.400 0.062 0.000 2.144 439 D HA -0.110 4.532 4.640 0.003 0.000 0.199 439 D C 2.173 178.519 176.300 0.077 0.000 0.984 439 D CA 1.635 55.675 54.000 0.066 0.000 0.834 439 D CB -0.538 40.294 40.800 0.054 0.000 0.955 439 D HN 0.488 nan 8.370 nan 0.000 0.465 440 G N -0.483 108.378 108.800 0.102 0.000 2.403 440 G HA2 -0.278 3.683 3.960 0.003 0.000 0.216 440 G HA3 -0.278 3.683 3.960 0.003 0.000 0.216 440 G C 1.561 176.539 174.900 0.130 0.000 1.154 440 G CA 0.254 45.428 45.100 0.123 0.000 0.784 440 G HN 0.250 nan 8.290 nan 0.000 0.538 441 Y N 1.485 121.722 120.300 -0.105 0.000 2.151 441 Y HA -0.222 4.330 4.550 0.003 0.000 0.284 441 Y C 2.583 178.372 175.900 -0.185 0.000 1.166 441 Y CA 1.201 59.063 58.100 -0.395 0.000 1.163 441 Y CB -0.028 38.042 38.460 -0.649 0.000 0.974 441 Y HN 0.104 nan 8.280 nan 0.000 0.511 442 I N 0.439 121.008 120.570 -0.003 0.000 2.194 442 I HA -0.372 3.800 4.170 0.003 0.000 0.246 442 I C 2.274 178.352 176.117 -0.064 0.000 1.093 442 I CA 1.716 62.992 61.300 -0.039 0.000 1.355 442 I CB -1.552 36.469 38.000 0.035 0.000 1.046 442 I HN 0.444 nan 8.210 nan 0.000 0.413 443 Q N 0.058 119.847 119.800 -0.020 0.000 2.049 443 Q HA -0.149 4.193 4.340 0.003 0.000 0.198 443 Q C 2.224 178.234 176.000 0.017 0.000 0.971 443 Q CA 2.241 58.049 55.803 0.008 0.000 0.833 443 Q CB -0.271 28.480 28.738 0.021 0.000 0.896 443 Q HN 0.674 nan 8.270 nan 0.000 0.434 444 T N -1.174 113.377 114.554 -0.006 0.000 2.867 444 T HA 0.018 4.370 4.350 0.003 0.000 0.268 444 T C 1.984 176.687 174.700 0.005 0.000 1.057 444 T CA 0.898 63.018 62.100 0.034 0.000 1.136 444 T CB -0.188 68.749 68.868 0.114 0.000 0.874 444 T HN 0.243 nan 8.240 nan 0.000 0.466 445 A N 2.273 124.971 122.820 -0.203 0.000 1.898 445 A HA 0.022 4.344 4.320 0.003 0.000 0.216 445 A C 2.450 180.010 177.584 -0.041 0.000 1.181 445 A CA 1.801 53.702 52.037 -0.227 0.000 0.620 445 A CB -0.714 17.955 19.000 -0.550 0.000 0.819 445 A HN 0.471 nan 8.150 nan 0.000 0.442 446 R N -1.118 119.363 120.500 -0.031 0.000 2.081 446 R HA -0.189 4.152 4.340 0.003 0.000 0.235 446 R C 1.904 178.233 176.300 0.047 0.000 1.131 446 R CA 2.215 58.322 56.100 0.011 0.000 0.960 446 R CB -1.203 29.106 30.300 0.015 0.000 0.856 446 R HN 0.585 nan 8.270 nan 0.000 0.436 447 Y N 0.073 120.356 120.300 -0.028 0.000 2.181 447 Y HA -0.181 4.371 4.550 0.003 0.000 0.288 447 Y C 1.851 177.757 175.900 0.010 0.000 1.146 447 Y CA 1.916 60.012 58.100 -0.007 0.000 1.164 447 Y CB -0.394 38.067 38.460 0.003 0.000 0.982 447 Y HN 0.216 nan 8.280 nan 0.000 0.515 448 L N 0.744 122.060 121.223 0.156 0.000 2.046 448 L HA -0.177 4.165 4.340 0.003 0.000 0.208 448 L C 1.932 178.780 176.870 -0.036 0.000 1.077 448 L CA 2.532 57.431 54.840 0.098 0.000 0.747 448 L CB -1.186 40.950 42.059 0.129 0.000 0.896 448 L HN 0.368 nan 8.230 nan 0.000 0.432 449 D N -0.874 119.498 120.400 -0.047 0.000 2.123 449 D HA -0.231 4.411 4.640 0.003 0.000 0.196 449 D C 1.982 178.185 176.300 -0.162 0.000 0.992 449 D CA 1.625 55.572 54.000 -0.089 0.000 0.833 449 D CB 0.025 40.806 40.800 -0.031 0.000 0.954 449 D HN 0.561 nan 8.370 nan 0.000 0.455 450 E N -0.206 119.884 120.200 -0.184 0.000 2.106 450 E HA -0.124 4.228 4.350 0.003 0.000 0.192 450 E C 2.164 178.570 176.600 -0.325 0.000 0.984 450 E CA 0.797 57.045 56.400 -0.253 0.000 0.806 450 E CB -0.143 29.418 29.700 -0.231 0.000 0.750 450 E HN 0.368 nan 8.360 nan 0.000 0.458 451 A N 1.380 124.009 122.820 -0.318 0.000 1.902 451 A HA -0.177 4.145 4.320 0.003 0.000 0.217 451 A C 2.187 179.514 177.584 -0.427 0.000 1.181 451 A CA 1.115 53.021 52.037 -0.218 0.000 0.623 451 A CB -0.544 18.487 19.000 0.052 0.000 0.818 451 A HN 0.234 nan 8.150 nan 0.000 0.443 452 L N 0.114 121.034 121.223 -0.505 0.000 2.046 452 L HA -0.139 4.203 4.340 0.003 0.000 0.208 452 L C 2.278 178.729 176.870 -0.699 0.000 1.077 452 L CA 2.728 57.144 54.840 -0.707 0.000 0.747 452 L CB -0.668 41.146 42.059 -0.409 0.000 0.896 452 L HN 0.615 nan 8.230 nan 0.000 0.432 453 E N -0.637 119.051 120.200 -0.853 0.000 2.058 453 E HA -0.330 4.022 4.350 0.003 0.000 0.194 453 E C 2.085 178.200 176.600 -0.809 0.000 0.997 453 E CA 1.522 57.087 56.400 -1.392 0.000 0.801 453 E CB -0.130 28.955 29.700 -1.025 0.000 0.746 453 E HN 0.597 nan 8.360 nan 0.000 0.450 454 E N -0.361 119.531 120.200 -0.512 0.000 2.110 454 E HA -0.225 4.127 4.350 0.003 0.000 0.193 454 E C 1.836 178.266 176.600 -0.284 0.000 0.988 454 E CA 1.341 57.540 56.400 -0.335 0.000 0.804 454 E CB -0.547 29.017 29.700 -0.226 0.000 0.745 454 E HN 0.474 nan 8.360 nan 0.000 0.458 455 Y N 0.685 120.705 120.300 -0.466 0.000 2.128 455 Y HA -0.216 4.336 4.550 0.003 0.000 0.284 455 Y C 1.833 177.568 175.900 -0.276 0.000 1.154 455 Y CA 1.870 59.729 58.100 -0.401 0.000 1.149 455 Y CB -0.279 37.711 38.460 -0.782 0.000 0.976 455 Y HN 0.079 nan 8.280 nan 0.000 0.505 456 I N 0.935 121.252 120.570 -0.421 0.000 2.208 456 I HA -0.354 3.817 4.170 0.003 0.000 0.245 456 I C 1.959 177.865 176.117 -0.351 0.000 1.097 456 I CA 1.769 62.872 61.300 -0.328 0.000 1.363 456 I CB -1.661 36.270 38.000 -0.116 0.000 1.051 456 I HN 0.427 nan 8.210 nan 0.000 0.413 457 N N 0.798 119.286 118.700 -0.354 0.000 2.061 457 N HA -0.235 4.507 4.740 0.003 0.000 0.193 457 N C 1.421 176.786 175.510 -0.241 0.000 1.030 457 N CA 1.646 54.526 53.050 -0.282 0.000 0.856 457 N CB -0.123 38.215 38.487 -0.248 0.000 1.023 457 N HN 0.357 nan 8.380 nan 0.000 0.424 458 D N 0.887 121.136 120.400 -0.250 0.000 2.117 458 D HA -0.082 4.560 4.640 0.003 0.000 0.197 458 D C 2.088 178.264 176.300 -0.206 0.000 0.987 458 D CA 0.632 54.513 54.000 -0.198 0.000 0.829 458 D CB -0.277 40.426 40.800 -0.161 0.000 0.961 458 D HN 0.251 nan 8.370 nan 0.000 0.460 459 L N 0.568 121.606 121.223 -0.309 0.000 2.042 459 L HA -0.194 4.148 4.340 0.003 0.000 0.210 459 L C 2.369 179.200 176.870 -0.065 0.000 1.076 459 L CA 1.254 55.980 54.840 -0.189 0.000 0.749 459 L CB -0.326 41.620 42.059 -0.187 0.000 0.893 459 L HN 0.010 nan 8.230 nan 0.000 0.432 460 K N 0.226 120.551 120.400 -0.124 0.000 2.057 460 K HA -0.182 4.140 4.320 0.003 0.000 0.207 460 K C 2.115 178.673 176.600 -0.070 0.000 1.049 460 K CA 1.310 57.532 56.287 -0.108 0.000 0.931 460 K CB -0.073 32.280 32.500 -0.244 0.000 0.714 460 K HN 0.253 nan 8.250 nan 0.000 0.440 461 K N 0.818 121.164 120.400 -0.090 0.000 2.211 461 K HA -0.093 4.229 4.320 0.003 0.000 0.203 461 K C 1.535 178.112 176.600 -0.038 0.000 1.050 461 K CA 1.058 57.306 56.287 -0.064 0.000 0.945 461 K CB 0.126 32.582 32.500 -0.074 0.000 0.732 461 K HN 0.055 nan 8.250 nan 0.000 0.451 462 K N -0.587 119.794 120.400 -0.033 0.000 2.404 462 K HA 0.071 4.393 4.320 0.003 0.000 0.194 462 K C 0.568 177.180 176.600 0.021 0.000 1.023 462 K CA 0.427 56.711 56.287 -0.006 0.000 1.094 462 K CB 0.902 33.398 32.500 -0.007 0.000 0.841 462 K HN 0.263 nan 8.250 nan 0.000 0.523 463 G N 1.650 110.464 108.800 0.024 0.000 2.176 463 G HA2 -0.248 3.714 3.960 0.003 0.000 0.252 463 G HA3 -0.248 3.714 3.960 0.003 0.000 0.252 463 G C 0.354 175.291 174.900 0.062 0.000 1.024 463 G CA -0.021 45.103 45.100 0.042 0.000 0.755 463 G HN 0.296 nan 8.290 nan 0.000 0.507 464 L N -1.449 119.822 121.223 0.080 0.000 2.808 464 L HA 0.344 4.686 4.340 0.003 0.000 0.246 464 L C 1.828 178.762 176.870 0.106 0.000 1.153 464 L CA -0.177 54.724 54.840 0.101 0.000 0.956 464 L CB -0.006 42.138 42.059 0.141 0.000 1.270 464 L HN 0.342 nan 8.230 nan 0.000 0.528 465 Y N 0.659 120.945 120.300 -0.023 0.000 2.222 465 Y HA -0.041 4.511 4.550 0.003 0.000 0.290 465 Y C 2.124 178.005 175.900 -0.031 0.000 1.123 465 Y CA 1.148 59.232 58.100 -0.026 0.000 1.120 465 Y CB 0.292 38.733 38.460 -0.033 0.000 1.060 465 Y HN 0.092 nan 8.280 nan 0.000 0.508 466 D N 0.242 120.653 120.400 0.018 0.000 2.123 466 D HA -0.186 4.456 4.640 0.003 0.000 0.196 466 D C 0.805 177.010 176.300 -0.158 0.000 0.992 466 D CA 1.792 55.738 54.000 -0.089 0.000 0.833 466 D CB -0.421 40.403 40.800 0.040 0.000 0.954 466 D HN 0.531 nan 8.370 nan 0.000 0.455 467 N N -0.595 118.042 118.700 -0.106 0.000 2.235 467 N HA 0.081 4.822 4.740 0.003 0.000 0.209 467 N C -0.566 174.872 175.510 -0.119 0.000 1.122 467 N CA -0.159 52.829 53.050 -0.103 0.000 0.845 467 N CB 0.806 39.252 38.487 -0.068 0.000 1.004 467 N HN -0.162 nan 8.380 nan 0.000 0.499 468 S N 0.493 116.105 115.700 -0.146 0.000 2.541 468 S HA 0.316 4.788 4.470 0.003 0.000 0.283 468 S C 0.203 174.723 174.600 -0.133 0.000 1.196 468 S CA -0.716 57.410 58.200 -0.123 0.000 1.062 468 S CB 2.076 65.231 63.200 -0.075 0.000 1.009 468 S HN -0.138 nan 8.310 nan 0.000 0.502 469 V N 4.437 124.313 119.914 -0.064 0.000 2.521 469 V HA 0.225 4.346 4.120 0.003 0.000 0.286 469 V C -0.094 176.007 176.094 0.011 0.000 1.034 469 V CA 0.256 62.533 62.300 -0.038 0.000 1.045 469 V CB -0.083 31.754 31.823 0.024 0.000 0.974 469 V HN 0.667 nan 8.190 nan 0.000 0.480 470 I N 6.354 126.909 120.570 -0.025 0.000 2.418 470 I HA 0.474 4.646 4.170 0.003 0.000 0.287 470 I C -0.233 176.004 176.117 0.201 0.000 1.008 470 I CA -0.270 61.106 61.300 0.126 0.000 1.104 470 I CB 1.699 39.803 38.000 0.173 0.000 1.264 470 I HN 0.448 nan 8.210 nan 0.000 0.438 471 M N 6.826 126.565 119.600 0.231 0.000 2.436 471 M HA 0.623 5.104 4.480 0.003 0.000 0.331 471 M C -0.877 175.568 176.300 0.240 0.000 1.135 471 M CA -0.467 54.914 55.300 0.135 0.000 0.987 471 M CB 2.597 35.301 32.600 0.175 0.000 1.687 471 M HN 0.398 nan 8.290 nan 0.000 0.445 472 I N 2.887 123.557 120.570 0.166 0.000 2.647 472 I HA 0.573 4.745 4.170 0.003 0.000 0.295 472 I C -1.427 174.970 176.117 0.466 0.000 1.078 472 I CA -0.941 60.500 61.300 0.234 0.000 1.048 472 I CB 2.112 40.075 38.000 -0.062 0.000 1.239 472 I HN 0.703 nan 8.210 nan 0.000 0.421 473 Y N 2.579 123.040 120.300 0.269 0.000 2.521 473 Y HA 0.741 5.293 4.550 0.003 0.000 0.332 473 Y C -0.381 175.674 175.900 0.257 0.000 1.121 473 Y CA -1.216 57.103 58.100 0.365 0.000 1.037 473 Y CB 0.876 39.586 38.460 0.416 0.000 1.330 473 Y HN 0.581 nan 8.280 nan 0.000 0.452 474 G N 1.926 110.904 108.800 0.297 0.000 2.403 474 G HA2 0.282 4.243 3.960 0.003 0.000 0.259 474 G HA3 0.282 4.243 3.960 0.003 0.000 0.259 474 G C 0.171 175.161 174.900 0.151 0.000 1.244 474 G CA 0.028 45.207 45.100 0.133 0.000 0.849 474 G HN 0.907 nan 8.290 nan 0.000 0.532 475 D N 0.568 120.884 120.400 -0.139 0.000 2.162 475 D HA 0.013 4.655 4.640 0.003 0.000 0.203 475 D C 0.810 177.192 176.300 0.136 0.000 0.967 475 D CA 1.525 55.589 54.000 0.107 0.000 0.840 475 D CB -0.122 40.756 40.800 0.130 0.000 0.972 475 D HN 0.688 nan 8.370 nan 0.000 0.482 476 H N -3.732 115.325 119.070 -0.022 0.000 2.904 476 H HA 0.353 4.911 4.556 0.003 0.000 0.290 476 H C -0.995 174.127 175.328 -0.344 0.000 1.437 476 H CA -1.516 54.254 56.048 -0.464 0.000 1.147 476 H CB -0.277 29.212 29.762 -0.455 0.000 1.824 476 H HN -0.026 nan 8.280 nan 0.000 0.505 477 Y N 0.145 120.303 120.300 -0.236 0.000 2.578 477 Y HA 0.437 4.989 4.550 0.003 0.000 0.339 477 Y C 1.116 177.145 175.900 0.215 0.000 1.231 477 Y CA 0.211 58.327 58.100 0.026 0.000 1.461 477 Y CB 0.516 39.011 38.460 0.058 0.000 1.323 477 Y HN 0.919 nan 8.280 nan 0.000 0.590 478 G N 3.168 112.118 108.800 0.250 0.000 2.656 478 G HA2 0.148 4.109 3.960 0.003 0.000 0.211 478 G HA3 0.148 4.109 3.960 0.003 0.000 0.211 478 G C 0.129 175.199 174.900 0.285 0.000 1.137 478 G CA -0.132 45.136 45.100 0.281 0.000 0.802 478 G HN 0.527 nan 8.290 nan 0.000 0.527 479 I N 2.737 123.451 120.570 0.239 0.000 2.359 479 I HA 0.281 4.453 4.170 0.003 0.000 0.284 479 I C 0.588 177.001 176.117 0.492 0.000 1.018 479 I CA -1.004 60.416 61.300 0.200 0.000 1.173 479 I CB 0.653 38.594 38.000 -0.098 0.000 1.326 479 I HN 0.117 nan 8.210 nan 0.000 0.462 480 S N 4.619 120.651 115.700 0.554 0.000 2.641 480 S HA 0.245 4.717 4.470 0.003 0.000 0.261 480 S C 0.877 175.472 174.600 -0.008 0.000 1.257 480 S CA -0.338 58.049 58.200 0.311 0.000 0.983 480 S CB 1.190 64.557 63.200 0.279 0.000 0.990 480 S HN 0.597 nan 8.310 nan 0.000 0.572 481 E N 0.310 120.205 120.200 -0.508 0.000 2.418 481 E HA -0.068 4.284 4.350 0.003 0.000 0.197 481 E C 1.057 177.467 176.600 -0.317 0.000 1.026 481 E CA 0.293 56.349 56.400 -0.573 0.000 0.862 481 E CB -0.281 28.930 29.700 -0.815 0.000 0.799 481 E HN 0.514 nan 8.360 nan 0.000 0.518 482 N N 0.314 118.831 118.700 -0.305 0.000 2.348 482 N HA -0.135 4.607 4.740 0.003 0.000 0.185 482 N C 0.410 175.626 175.510 -0.490 0.000 1.019 482 N CA 1.069 53.870 53.050 -0.417 0.000 0.880 482 N CB -0.106 38.051 38.487 -0.549 0.000 0.965 482 N HN 0.385 nan 8.380 nan 0.000 0.437 483 H N -1.185 117.856 119.070 -0.049 0.000 2.487 483 H HA 0.303 4.861 4.556 0.003 0.000 0.290 483 H C 0.804 176.100 175.328 -0.053 0.000 1.081 483 H CA -0.368 55.667 56.048 -0.023 0.000 1.116 483 H CB 0.214 29.984 29.762 0.014 0.000 1.560 483 H HN 0.040 nan 8.280 nan 0.000 0.548 484 N N 0.832 119.510 118.700 -0.037 0.000 2.149 484 N HA -0.160 4.582 4.740 0.003 0.000 0.188 484 N C 1.408 176.899 175.510 -0.032 0.000 1.019 484 N CA 0.896 53.916 53.050 -0.051 0.000 0.857 484 N CB -0.011 38.419 38.487 -0.095 0.000 0.997 484 N HN 0.401 nan 8.380 nan 0.000 0.426 485 N N 0.831 119.516 118.700 -0.024 0.000 2.043 485 N HA -0.084 4.658 4.740 0.003 0.000 0.193 485 N C 1.593 177.101 175.510 -0.003 0.000 1.037 485 N CA 1.475 54.517 53.050 -0.014 0.000 0.851 485 N CB -0.554 37.928 38.487 -0.009 0.000 1.027 485 N HN 0.267 nan 8.380 nan 0.000 0.422 486 A N 0.762 123.593 122.820 0.019 0.000 1.929 486 A HA -0.007 4.315 4.320 0.003 0.000 0.216 486 A C 2.151 179.724 177.584 -0.018 0.000 1.176 486 A CA 0.983 53.031 52.037 0.018 0.000 0.628 486 A CB -0.260 18.772 19.000 0.053 0.000 0.816 486 A HN 0.099 nan 8.150 nan 0.000 0.444 487 M N -0.482 119.097 119.600 -0.036 0.000 2.229 487 M HA -0.120 4.361 4.480 0.003 0.000 0.264 487 M C 1.979 178.217 176.300 -0.103 0.000 1.063 487 M CA 1.691 56.923 55.300 -0.112 0.000 1.114 487 M CB -1.169 31.348 32.600 -0.138 0.000 1.387 487 M HN 0.724 nan 8.290 nan 0.000 0.420 488 E N 0.741 120.904 120.200 -0.061 0.000 2.077 488 E HA -0.201 4.151 4.350 0.003 0.000 0.193 488 E C 1.899 178.476 176.600 -0.037 0.000 0.989 488 E CA 1.332 57.703 56.400 -0.048 0.000 0.800 488 E CB 0.164 29.844 29.700 -0.033 0.000 0.746 488 E HN 0.452 nan 8.360 nan 0.000 0.452 489 K N 0.124 120.507 120.400 -0.027 0.000 2.026 489 K HA -0.172 4.150 4.320 0.003 0.000 0.208 489 K C 2.299 178.887 176.600 -0.019 0.000 1.048 489 K CA 1.259 57.537 56.287 -0.016 0.000 0.929 489 K CB -0.262 32.236 32.500 -0.005 0.000 0.713 489 K HN 0.146 nan 8.250 nan 0.000 0.439 490 L N 1.124 122.327 121.223 -0.034 0.000 2.046 490 L HA -0.125 4.217 4.340 0.003 0.000 0.208 490 L C 1.798 178.646 176.870 -0.038 0.000 1.077 490 L CA 1.646 56.468 54.840 -0.031 0.000 0.747 490 L CB -0.083 41.945 42.059 -0.051 0.000 0.896 490 L HN 0.130 nan 8.230 nan 0.000 0.432 491 L N -1.086 120.091 121.223 -0.076 0.000 2.554 491 L HA 0.303 4.645 4.340 0.003 0.000 0.225 491 L C 1.180 178.031 176.870 -0.031 0.000 1.104 491 L CA 0.419 55.219 54.840 -0.068 0.000 0.866 491 L CB -0.507 41.471 42.059 -0.136 0.000 1.047 491 L HN 0.463 nan 8.230 nan 0.000 0.468 492 G N 1.733 110.517 108.800 -0.026 0.000 2.314 492 G HA2 -0.291 3.671 3.960 0.003 0.000 0.292 492 G HA3 -0.291 3.671 3.960 0.003 0.000 0.292 492 G C -0.095 174.798 174.900 -0.012 0.000 1.059 492 G CA 0.629 45.721 45.100 -0.012 0.000 0.982 492 G HN 0.508 nan 8.290 nan 0.000 0.505 493 E N -1.046 119.141 120.200 -0.021 0.000 2.422 493 E HA 0.364 4.716 4.350 0.003 0.000 0.289 493 E C -0.172 176.412 176.600 -0.026 0.000 0.985 493 E CA -0.968 55.421 56.400 -0.018 0.000 0.812 493 E CB 0.868 30.559 29.700 -0.016 0.000 1.226 493 E HN 0.252 nan 8.360 nan 0.000 0.419 494 K N 4.416 124.804 120.400 -0.020 0.000 2.412 494 K HA 0.121 4.442 4.320 0.003 0.000 0.281 494 K C 0.015 176.598 176.600 -0.028 0.000 1.027 494 K CA -0.313 55.960 56.287 -0.024 0.000 0.989 494 K CB 0.403 32.892 32.500 -0.019 0.000 0.935 494 K HN 0.361 nan 8.250 nan 0.000 0.475 495 I N 5.955 126.505 120.570 -0.032 0.000 2.227 495 I HA -0.008 4.164 4.170 0.003 0.000 0.297 495 I C 0.816 176.915 176.117 -0.030 0.000 1.173 495 I CA -0.109 61.178 61.300 -0.022 0.000 1.356 495 I CB -1.058 36.933 38.000 -0.014 0.000 1.485 495 I HN 0.663 nan 8.210 nan 0.000 0.604 496 T N 3.461 117.992 114.554 -0.038 0.000 2.766 496 T HA 0.258 4.610 4.350 0.003 0.000 0.295 496 T C -1.482 173.181 174.700 -0.061 0.000 1.024 496 T CA -1.280 60.784 62.100 -0.061 0.000 1.018 496 T CB 0.783 69.598 68.868 -0.089 0.000 1.002 496 T HN 0.190 nan 8.240 nan 0.000 0.532 497 P HA -0.106 nan 4.420 nan 0.000 0.216 497 P C 1.692 178.925 177.300 -0.111 0.000 1.153 497 P CA 1.714 64.775 63.100 -0.064 0.000 0.858 497 P CB -0.376 31.285 31.700 -0.065 0.000 0.789 498 A N -0.396 122.215 122.820 -0.348 0.000 1.902 498 A HA -0.233 4.089 4.320 0.003 0.000 0.217 498 A C 2.288 179.784 177.584 -0.146 0.000 1.181 498 A CA 2.227 54.015 52.037 -0.415 0.000 0.623 498 A CB -1.135 17.358 19.000 -0.846 0.000 0.818 498 A HN 0.063 nan 8.150 nan 0.000 0.443 499 K N -0.711 119.631 120.400 -0.096 0.000 2.057 499 K HA -0.115 4.207 4.320 0.003 0.000 0.207 499 K C 1.596 178.208 176.600 0.021 0.000 1.049 499 K CA 1.631 57.906 56.287 -0.021 0.000 0.931 499 K CB -0.717 31.772 32.500 -0.018 0.000 0.714 499 K HN 0.344 nan 8.250 nan 0.000 0.440 500 F N 1.361 121.252 119.950 -0.098 0.000 2.126 500 F HA -0.205 4.324 4.527 0.003 0.000 0.299 500 F C 1.820 177.581 175.800 -0.065 0.000 1.096 500 F CA 2.088 60.030 58.000 -0.097 0.000 1.255 500 F CB -0.832 38.089 39.000 -0.132 0.000 0.997 500 F HN 0.055 nan 8.300 nan 0.000 0.479 501 T N 0.058 114.554 114.554 -0.097 0.000 2.684 501 T HA -0.223 4.128 4.350 0.003 0.000 0.267 501 T C 1.539 176.233 174.700 -0.009 0.000 1.036 501 T CA 1.749 63.764 62.100 -0.142 0.000 1.148 501 T CB -0.481 68.378 68.868 -0.014 0.000 0.863 501 T HN 0.248 nan 8.240 nan 0.000 0.436 502 D N 1.017 121.455 120.400 0.063 0.000 2.149 502 D HA -0.032 4.610 4.640 0.003 0.000 0.198 502 D C 1.893 178.237 176.300 0.074 0.000 0.990 502 D CA 0.754 54.853 54.000 0.165 0.000 0.839 502 D CB -0.297 40.572 40.800 0.116 0.000 0.948 502 D HN 0.339 nan 8.370 nan 0.000 0.460 503 L N 0.675 121.860 121.223 -0.063 0.000 2.551 503 L HA 0.001 4.343 4.340 0.003 0.000 0.228 503 L C 1.606 178.416 176.870 -0.100 0.000 1.153 503 L CA 0.245 55.048 54.840 -0.062 0.000 0.851 503 L CB -0.193 41.799 42.059 -0.113 0.000 0.959 503 L HN -0.007 nan 8.230 nan 0.000 0.451 504 N N 0.695 119.304 118.700 -0.152 0.000 2.521 504 N HA -0.022 4.720 4.740 0.003 0.000 0.188 504 N C 0.251 175.819 175.510 0.097 0.000 1.146 504 N CA 0.115 53.181 53.050 0.026 0.000 0.893 504 N CB 0.186 38.640 38.487 -0.055 0.000 0.975 504 N HN 0.335 nan 8.380 nan 0.000 0.451 505 R N 0.777 121.147 120.500 -0.217 0.000 2.458 505 R HA -0.009 4.333 4.340 0.003 0.000 0.303 505 R C 1.189 177.475 176.300 -0.023 0.000 1.013 505 R CA 0.474 56.306 56.100 -0.447 0.000 1.026 505 R CB 0.291 30.329 30.300 -0.437 0.000 0.948 505 R HN 0.187 nan 8.270 nan 0.000 0.417 506 T N -0.749 113.880 114.554 0.126 0.000 3.003 506 T HA 0.284 4.635 4.350 0.003 0.000 0.261 506 T C 0.775 175.718 174.700 0.405 0.000 1.003 506 T CA -0.013 62.275 62.100 0.313 0.000 0.917 506 T CB 0.830 69.927 68.868 0.383 0.000 1.084 506 T HN 0.805 nan 8.240 nan 0.000 0.522 507 G N 1.234 110.198 108.800 0.273 0.000 2.721 507 G HA2 0.158 4.120 3.960 0.003 0.000 0.686 507 G HA3 0.158 4.120 3.960 0.003 0.000 0.686 507 G C -1.112 173.671 174.900 -0.196 0.000 1.236 507 G CA -0.764 44.282 45.100 -0.091 0.000 0.786 507 G HN 0.590 nan 8.290 nan 0.000 0.616 508 F N 2.008 121.455 119.950 -0.839 0.000 2.574 508 F HA 0.787 5.316 4.527 0.003 0.000 0.313 508 F C -0.938 174.675 175.800 -0.312 0.000 1.130 508 F CA -1.511 56.065 58.000 -0.706 0.000 0.936 508 F CB 1.362 39.375 39.000 -1.646 0.000 1.219 508 F HN 0.627 nan 8.300 nan 0.000 0.445 509 W N 8.411 129.470 121.300 -0.402 0.000 2.739 509 W HA 0.658 5.320 4.660 0.003 0.000 0.331 509 W C -1.273 175.094 176.519 -0.253 0.000 1.049 509 W CA -0.974 56.311 57.345 -0.101 0.000 1.234 509 W CB 2.351 31.754 29.460 -0.096 0.000 1.404 509 W HN 0.422 nan 8.180 nan 0.000 0.477 510 I N 3.226 123.939 120.570 0.239 0.000 2.534 510 I HA 0.296 4.468 4.170 0.003 0.000 0.288 510 I C -0.864 175.267 176.117 0.024 0.000 1.077 510 I CA -0.648 60.716 61.300 0.107 0.000 1.051 510 I CB 2.071 40.121 38.000 0.083 0.000 1.234 510 I HN 0.266 nan 8.210 nan 0.000 0.425 511 K N 8.307 128.478 120.400 -0.381 0.000 2.235 511 K HA 0.623 4.945 4.320 0.003 0.000 0.266 511 K C -1.550 174.866 176.600 -0.307 0.000 0.980 511 K CA -0.546 55.350 56.287 -0.651 0.000 0.849 511 K CB 1.186 32.839 32.500 -1.411 0.000 1.098 511 K HN 0.593 nan 8.250 nan 0.000 0.445 512 I N 6.421 126.873 120.570 -0.196 0.000 2.418 512 I HA 0.290 4.461 4.170 0.003 0.000 0.287 512 I C -2.226 173.805 176.117 -0.144 0.000 1.008 512 I CA -2.807 58.425 61.300 -0.113 0.000 1.104 512 I CB 1.939 39.925 38.000 -0.023 0.000 1.264 512 I HN 0.483 nan 8.210 nan 0.000 0.438 513 P HA 0.053 nan 4.420 nan 0.000 0.264 513 P C 0.906 178.139 177.300 -0.112 0.000 1.183 513 P CA 0.738 63.755 63.100 -0.138 0.000 0.763 513 P CB 0.577 32.206 31.700 -0.119 0.000 0.807 514 G N 1.244 109.983 108.800 -0.103 0.000 2.184 514 G HA2 -0.223 3.739 3.960 0.003 0.000 0.264 514 G HA3 -0.223 3.739 3.960 0.003 0.000 0.264 514 G C 0.060 174.895 174.900 -0.108 0.000 0.975 514 G CA -0.001 45.042 45.100 -0.095 0.000 0.642 514 G HN 0.527 nan 8.290 nan 0.000 0.536 515 K N 1.070 121.402 120.400 -0.113 0.000 2.207 515 K HA 0.583 4.905 4.320 0.003 0.000 0.255 515 K C 0.610 177.169 176.600 -0.069 0.000 0.941 515 K CA 0.070 56.289 56.287 -0.113 0.000 0.825 515 K CB 1.876 34.306 32.500 -0.117 0.000 1.119 515 K HN 0.477 nan 8.250 nan 0.000 0.430 516 S N 0.382 116.056 115.700 -0.044 0.000 2.593 516 S HA 0.392 4.864 4.470 0.003 0.000 0.269 516 S C 0.757 175.371 174.600 0.024 0.000 1.334 516 S CA -0.609 57.585 58.200 -0.009 0.000 1.015 516 S CB 1.052 64.252 63.200 0.001 0.000 0.912 516 S HN 0.639 nan 8.310 nan 0.000 0.541 517 G N -0.089 108.737 108.800 0.044 0.000 2.516 517 G HA2 0.652 4.614 3.960 0.003 0.000 0.276 517 G HA3 0.652 4.614 3.960 0.003 0.000 0.276 517 G C 0.323 175.276 174.900 0.089 0.000 1.390 517 G CA -0.423 44.730 45.100 0.089 0.000 1.050 517 G HN 1.565 nan 8.290 nan 0.000 0.519 518 G N -2.031 106.830 108.800 0.103 0.000 2.345 518 G HA2 0.362 4.324 3.960 0.003 0.000 0.285 518 G HA3 0.362 4.324 3.960 0.003 0.000 0.285 518 G C -1.646 173.281 174.900 0.044 0.000 1.297 518 G CA -0.780 44.361 45.100 0.067 0.000 0.875 518 G HN 0.736 nan 8.290 nan 0.000 0.506 519 I N 1.451 122.014 120.570 -0.011 0.000 2.418 519 I HA 0.384 4.556 4.170 0.003 0.000 0.287 519 I C -0.854 175.138 176.117 -0.208 0.000 1.008 519 I CA -0.904 60.344 61.300 -0.086 0.000 1.104 519 I CB 2.094 40.089 38.000 -0.009 0.000 1.264 519 I HN 0.370 nan 8.210 nan 0.000 0.438 520 N N 5.056 123.473 118.700 -0.472 0.000 2.443 520 N HA 0.276 5.018 4.740 0.003 0.000 0.269 520 N C -0.276 174.973 175.510 -0.436 0.000 0.985 520 N CA -0.368 52.365 53.050 -0.528 0.000 0.921 520 N CB 1.133 39.046 38.487 -0.957 0.000 1.195 520 N HN 0.539 nan 8.380 nan 0.000 0.492 521 N N 1.191 119.785 118.700 -0.177 0.000 2.383 521 N HA -0.055 4.687 4.740 0.003 0.000 0.192 521 N C -0.475 175.061 175.510 0.044 0.000 1.141 521 N CA -0.108 52.893 53.050 -0.082 0.000 0.851 521 N CB 0.313 38.797 38.487 -0.004 0.000 0.976 521 N HN 0.555 nan 8.380 nan 0.000 0.465 522 E N 1.088 121.347 120.200 0.098 0.000 2.480 522 E HA -0.091 4.261 4.350 0.003 0.000 0.258 522 E C -0.883 175.880 176.600 0.273 0.000 0.984 522 E CA 0.195 56.730 56.400 0.225 0.000 0.930 522 E CB 0.172 29.977 29.700 0.175 0.000 0.936 522 E HN 0.174 nan 8.360 nan 0.000 0.466 523 Y N 2.820 123.237 120.300 0.194 0.000 2.442 523 Y HA 0.351 4.903 4.550 0.003 0.000 0.330 523 Y C 0.686 176.725 175.900 0.231 0.000 1.129 523 Y CA 0.572 58.806 58.100 0.224 0.000 1.365 523 Y CB 0.868 39.418 38.460 0.150 0.000 1.233 523 Y HN 0.594 nan 8.280 nan 0.000 0.529 524 A N 2.150 125.132 122.820 0.269 0.000 2.601 524 A HA 0.828 5.150 4.320 0.003 0.000 0.291 524 A C -0.734 176.690 177.584 -0.266 0.000 1.075 524 A CA -0.152 51.930 52.037 0.075 0.000 0.671 524 A CB 1.087 20.068 19.000 -0.032 0.000 1.277 524 A HN 0.816 nan 8.150 nan 0.000 0.417 525 G N -1.351 107.205 108.800 -0.406 0.000 2.730 525 G HA2 0.507 4.469 3.960 0.003 0.000 0.289 525 G HA3 0.507 4.469 3.960 0.003 0.000 0.289 525 G C -0.003 174.489 174.900 -0.681 0.000 1.341 525 G CA -0.299 44.454 45.100 -0.578 0.000 0.932 525 G HN 0.695 nan 8.290 nan 0.000 0.481 526 Q N -0.889 118.644 119.800 -0.444 0.000 2.234 526 Q HA -0.140 4.202 4.340 0.003 0.000 0.206 526 Q C 2.691 178.584 176.000 -0.177 0.000 0.980 526 Q CA 1.646 57.352 55.803 -0.162 0.000 0.869 526 Q CB -0.215 28.539 28.738 0.026 0.000 0.912 526 Q HN 0.536 nan 8.270 nan 0.000 0.436 527 V N -1.420 118.367 119.914 -0.210 0.000 2.720 527 V HA -0.204 3.918 4.120 0.003 0.000 0.256 527 V C 1.115 177.114 176.094 -0.159 0.000 1.082 527 V CA 1.794 63.967 62.300 -0.211 0.000 1.101 527 V CB -0.373 31.301 31.823 -0.248 0.000 0.693 527 V HN 0.150 nan 8.190 nan 0.000 0.479 528 D N 0.405 120.706 120.400 -0.165 0.000 2.347 528 D HA 0.032 4.673 4.640 0.003 0.000 0.215 528 D C 2.139 178.303 176.300 -0.226 0.000 0.976 528 D CA 0.960 54.872 54.000 -0.146 0.000 0.884 528 D CB 0.394 41.138 40.800 -0.093 0.000 0.915 528 D HN 0.487 nan 8.370 nan 0.000 0.526 529 V N 1.209 120.963 119.914 -0.267 0.000 2.307 529 V HA -0.228 3.894 4.120 0.003 0.000 0.245 529 V C 2.531 178.493 176.094 -0.219 0.000 1.045 529 V CA 1.335 63.444 62.300 -0.318 0.000 1.024 529 V CB -0.442 31.173 31.823 -0.346 0.000 0.651 529 V HN 0.195 nan 8.190 nan 0.000 0.449 530 M N 1.104 120.578 119.600 -0.210 0.000 2.073 530 M HA -0.136 4.346 4.480 0.003 0.000 0.258 530 M C -0.269 175.901 176.300 -0.217 0.000 1.070 530 M CA 2.543 57.712 55.300 -0.218 0.000 1.103 530 M CB -1.189 31.273 32.600 -0.230 0.000 1.321 530 M HN 0.237 nan 8.290 nan 0.000 0.405 531 P HA -0.094 nan 4.420 nan 0.000 0.218 531 P C 1.206 178.323 177.300 -0.305 0.000 1.149 531 P CA 1.691 64.617 63.100 -0.291 0.000 0.817 531 P CB -0.439 31.112 31.700 -0.247 0.000 0.785 532 T N 0.710 115.161 114.554 -0.172 0.000 2.708 532 T HA -0.101 4.251 4.350 0.003 0.000 0.266 532 T C 1.883 176.598 174.700 0.025 0.000 1.037 532 T CA 1.066 63.140 62.100 -0.042 0.000 1.146 532 T CB -0.555 68.261 68.868 -0.087 0.000 0.865 532 T HN -0.029 nan 8.240 nan 0.000 0.435 533 I N 1.056 121.596 120.570 -0.050 0.000 2.252 533 I HA -0.052 4.120 4.170 0.003 0.000 0.245 533 I C 2.388 178.459 176.117 -0.077 0.000 1.102 533 I CA 1.150 62.413 61.300 -0.062 0.000 1.385 533 I CB -1.304 36.598 38.000 -0.165 0.000 1.064 533 I HN 0.265 nan 8.210 nan 0.000 0.414 534 L N -0.279 120.874 121.223 -0.117 0.000 2.042 534 L HA -0.258 4.084 4.340 0.003 0.000 0.210 534 L C 2.633 179.584 176.870 0.134 0.000 1.076 534 L CA 1.558 56.364 54.840 -0.056 0.000 0.749 534 L CB -0.846 41.161 42.059 -0.085 0.000 0.893 534 L HN 0.333 nan 8.230 nan 0.000 0.432 535 H N -0.654 118.479 119.070 0.105 0.000 2.389 535 H HA -0.124 4.434 4.556 0.003 0.000 0.299 535 H C 2.414 177.842 175.328 0.167 0.000 1.081 535 H CA 0.739 56.915 56.048 0.213 0.000 1.345 535 H CB 0.109 30.015 29.762 0.241 0.000 1.393 535 H HN 0.246 nan 8.280 nan 0.000 0.520 536 L N 0.329 121.694 121.223 0.237 0.000 2.079 536 L HA -0.193 4.149 4.340 0.003 0.000 0.210 536 L C 2.749 179.642 176.870 0.038 0.000 1.081 536 L CA 0.882 55.805 54.840 0.139 0.000 0.752 536 L CB -0.333 41.800 42.059 0.123 0.000 0.896 536 L HN 0.327 nan 8.230 nan 0.000 0.433 537 A N -0.610 122.221 122.820 0.017 0.000 2.119 537 A HA 0.148 4.470 4.320 0.003 0.000 0.217 537 A C 1.720 179.265 177.584 -0.066 0.000 1.153 537 A CA 0.979 53.008 52.037 -0.013 0.000 0.692 537 A CB -0.501 18.477 19.000 -0.036 0.000 0.799 537 A HN 0.566 nan 8.150 nan 0.000 0.458 538 G N -1.204 107.523 108.800 -0.121 0.000 2.142 538 G HA2 -0.184 3.778 3.960 0.003 0.000 0.225 538 G HA3 -0.184 3.778 3.960 0.003 0.000 0.225 538 G C -0.065 174.799 174.900 -0.060 0.000 1.015 538 G CA 0.143 45.009 45.100 -0.390 0.000 0.716 538 G HN 0.449 nan 8.290 nan 0.000 0.508 539 I N 0.952 121.609 120.570 0.145 0.000 2.336 539 I HA 0.279 4.451 4.170 0.003 0.000 0.292 539 I C 0.178 176.506 176.117 0.352 0.000 0.991 539 I CA -0.833 60.597 61.300 0.217 0.000 1.227 539 I CB 1.368 39.471 38.000 0.172 0.000 1.366 539 I HN 0.119 nan 8.210 nan 0.000 0.466 540 D N 4.363 124.934 120.400 0.285 0.000 2.371 540 D HA 0.021 4.663 4.640 0.003 0.000 0.256 540 D C 0.921 177.350 176.300 0.216 0.000 1.193 540 D CA -0.008 54.131 54.000 0.232 0.000 0.881 540 D CB 1.024 41.900 40.800 0.126 0.000 1.143 540 D HN 0.654 nan 8.370 nan 0.000 0.473 541 T N 0.224 114.931 114.554 0.255 0.000 3.134 541 T HA 0.034 4.386 4.350 0.003 0.000 0.260 541 T C 1.455 176.179 174.700 0.039 0.000 1.027 541 T CA -0.203 62.044 62.100 0.245 0.000 0.913 541 T CB -0.181 68.859 68.868 0.288 0.000 1.046 541 T HN 0.533 nan 8.240 nan 0.000 0.553 542 K N 1.910 122.302 120.400 -0.013 0.000 2.211 542 K HA -0.120 4.202 4.320 0.003 0.000 0.204 542 K C 1.345 177.893 176.600 -0.085 0.000 1.047 542 K CA 1.759 58.024 56.287 -0.036 0.000 0.935 542 K CB -0.561 31.922 32.500 -0.029 0.000 0.728 542 K HN 0.395 nan 8.250 nan 0.000 0.452 543 N N -0.733 117.827 118.700 -0.232 0.000 2.280 543 N HA 0.055 4.797 4.740 0.003 0.000 0.192 543 N C -0.882 174.556 175.510 -0.120 0.000 1.109 543 N CA -0.347 52.599 53.050 -0.172 0.000 0.855 543 N CB 0.257 38.615 38.487 -0.215 0.000 0.974 543 N HN 0.086 nan 8.380 nan 0.000 0.482 544 Y N 1.032 121.404 120.300 0.120 0.000 2.313 544 Y HA 0.259 4.811 4.550 0.003 0.000 0.332 544 Y C 0.191 176.133 175.900 0.070 0.000 1.071 544 Y CA -1.158 57.003 58.100 0.102 0.000 1.169 544 Y CB 0.675 39.139 38.460 0.007 0.000 1.192 544 Y HN -0.043 nan 8.280 nan 0.000 0.487 545 L N 5.749 127.161 121.223 0.315 0.000 2.363 545 L HA 0.372 4.714 4.340 0.003 0.000 0.286 545 L C -1.025 175.878 176.870 0.055 0.000 1.106 545 L CA 0.284 55.196 54.840 0.121 0.000 0.859 545 L CB -0.401 41.763 42.059 0.175 0.000 1.223 545 L HN 0.672 nan 8.230 nan 0.000 0.446 546 M N 3.905 123.435 119.600 -0.116 0.000 2.446 546 M HA 0.273 4.755 4.480 0.003 0.000 0.294 546 M C -0.445 175.680 176.300 -0.292 0.000 1.158 546 M CA -0.416 54.818 55.300 -0.111 0.000 0.899 546 M CB 2.292 34.862 32.600 -0.048 0.000 1.687 546 M HN 0.313 nan 8.290 nan 0.000 0.455 547 F N 0.182 120.142 119.950 0.016 0.000 2.619 547 F HA 0.251 4.780 4.527 0.003 0.000 0.293 547 F C 1.699 177.485 175.800 -0.023 0.000 1.119 547 F CA 0.064 58.087 58.000 0.038 0.000 1.445 547 F CB 0.174 39.253 39.000 0.131 0.000 1.119 547 F HN 0.647 nan 8.300 nan 0.000 0.573 548 G N -0.259 108.574 108.800 0.055 0.000 2.547 548 G HA2 0.490 4.452 3.960 0.003 0.000 0.291 548 G HA3 0.490 4.452 3.960 0.003 0.000 0.291 548 G C -0.570 174.307 174.900 -0.039 0.000 1.211 548 G CA -0.091 45.000 45.100 -0.015 0.000 0.950 548 G HN 0.086 nan 8.290 nan 0.000 0.504 549 T N -2.172 112.371 114.554 -0.019 0.000 2.903 549 T HA 0.424 4.775 4.350 0.003 0.000 0.299 549 T C -0.831 173.928 174.700 0.099 0.000 1.093 549 T CA -0.768 61.342 62.100 0.016 0.000 1.002 549 T CB 2.051 70.914 68.868 -0.008 0.000 1.127 549 T HN 0.425 nan 8.240 nan 0.000 0.488 550 D N 1.085 121.521 120.400 0.060 0.000 2.520 550 D HA -0.003 4.639 4.640 0.003 0.000 0.243 550 D C 1.259 177.566 176.300 0.011 0.000 1.160 550 D CA -0.118 53.911 54.000 0.048 0.000 0.877 550 D CB 0.288 41.225 40.800 0.229 0.000 1.150 550 D HN 0.578 nan 8.370 nan 0.000 0.494 551 L N 3.331 124.400 121.223 -0.257 0.000 2.187 551 L HA -0.187 4.155 4.340 0.003 0.000 0.213 551 L C 1.603 178.174 176.870 -0.499 0.000 1.100 551 L CA 0.815 55.277 54.840 -0.629 0.000 0.765 551 L CB -0.291 41.195 42.059 -0.955 0.000 0.904 551 L HN 0.442 nan 8.230 nan 0.000 0.437 552 F N -0.787 119.111 119.950 -0.087 0.000 2.749 552 F HA 0.068 4.597 4.527 0.003 0.000 0.300 552 F C 1.673 177.480 175.800 0.012 0.000 1.103 552 F CA -0.466 57.456 58.000 -0.131 0.000 1.342 552 F CB -0.280 38.413 39.000 -0.512 0.000 1.098 552 F HN -0.057 nan 8.300 nan 0.000 0.586 553 S N 0.483 116.304 115.700 0.202 0.000 2.549 553 S HA 0.117 4.589 4.470 0.003 0.000 0.279 553 S C 1.313 176.012 174.600 0.166 0.000 1.321 553 S CA -0.771 57.543 58.200 0.191 0.000 1.054 553 S CB 1.207 64.521 63.200 0.191 0.000 0.899 553 S HN 0.034 nan 8.310 nan 0.000 0.497 554 K N 2.916 123.398 120.400 0.138 0.000 2.152 554 K HA -0.059 4.263 4.320 0.003 0.000 0.206 554 K C 1.761 178.424 176.600 0.105 0.000 1.048 554 K CA 1.482 57.838 56.287 0.116 0.000 0.933 554 K CB -1.011 31.543 32.500 0.089 0.000 0.721 554 K HN 0.876 nan 8.250 nan 0.000 0.447 555 G N 0.767 109.623 108.800 0.093 0.000 3.233 555 G HA2 -0.109 3.853 3.960 0.003 0.000 0.227 555 G HA3 -0.109 3.853 3.960 0.003 0.000 0.227 555 G C 0.229 175.167 174.900 0.064 0.000 1.175 555 G CA -0.350 44.786 45.100 0.060 0.000 0.781 555 G HN 0.381 nan 8.290 nan 0.000 0.542 556 H N 1.000 120.085 119.070 0.024 0.000 3.195 556 H HA -0.074 4.484 4.556 0.003 0.000 0.302 556 H C -0.297 175.028 175.328 -0.006 0.000 0.950 556 H CA 0.249 56.300 56.048 0.005 0.000 1.398 556 H CB 0.406 30.171 29.762 0.005 0.000 1.377 556 H HN 0.097 nan 8.280 nan 0.000 0.572 557 N N 4.437 122.784 118.700 -0.587 0.000 2.399 557 N HA -0.054 4.688 4.740 0.003 0.000 0.259 557 N C 0.037 175.179 175.510 -0.612 0.000 1.160 557 N CA 0.073 52.849 53.050 -0.456 0.000 0.946 557 N CB 0.380 38.686 38.487 -0.302 0.000 1.156 557 N HN 0.629 nan 8.380 nan 0.000 0.489 558 Q N 3.104 122.725 119.800 -0.299 0.000 3.170 558 Q HA 0.237 4.579 4.340 0.003 0.000 0.346 558 Q C -1.180 174.751 176.000 -0.115 0.000 1.333 558 Q CA -0.252 55.486 55.803 -0.108 0.000 0.958 558 Q CB 0.067 28.835 28.738 0.050 0.000 1.600 558 Q HN 0.320 nan 8.270 nan 0.000 0.482 559 V N 0.979 120.791 119.914 -0.169 0.000 2.638 559 V HA 0.369 4.491 4.120 0.003 0.000 0.306 559 V C -0.570 175.418 176.094 -0.176 0.000 1.052 559 V CA -0.809 61.385 62.300 -0.178 0.000 0.885 559 V CB 2.216 33.901 31.823 -0.231 0.000 0.999 559 V HN 0.034 nan 8.190 nan 0.000 0.424 560 V N 6.309 126.090 119.914 -0.221 0.000 2.305 560 V HA 0.347 4.469 4.120 0.003 0.000 0.275 560 V C -2.525 173.251 176.094 -0.530 0.000 1.020 560 V CA -1.904 60.211 62.300 -0.309 0.000 0.811 560 V CB 1.427 33.050 31.823 -0.332 0.000 1.031 560 V HN 0.705 nan 8.190 nan 0.000 0.439 561 P HA 0.246 nan 4.420 nan 0.000 0.268 561 P C -0.794 176.336 177.300 -0.283 0.000 1.204 561 P CA 0.168 63.077 63.100 -0.318 0.000 0.768 561 P CB 0.328 31.868 31.700 -0.267 0.000 0.842 562 F N 1.433 121.385 119.950 0.003 0.000 2.483 562 F HA 0.461 4.990 4.527 0.003 0.000 0.329 562 F C 1.781 177.556 175.800 -0.041 0.000 1.064 562 F CA -1.064 56.931 58.000 -0.009 0.000 0.986 562 F CB 0.806 39.800 39.000 -0.011 0.000 1.218 562 F HN 0.150 nan 8.300 nan 0.000 0.484 563 R N 1.806 122.432 120.500 0.210 0.000 2.127 563 R HA -0.163 4.179 4.340 0.003 0.000 0.238 563 R C 1.382 177.719 176.300 0.061 0.000 1.134 563 R CA 1.858 58.009 56.100 0.085 0.000 0.975 563 R CB -0.638 29.742 30.300 0.134 0.000 0.865 563 R HN 0.684 nan 8.270 nan 0.000 0.447 564 N N -0.864 117.907 118.700 0.117 0.000 2.461 564 N HA 0.084 4.826 4.740 0.003 0.000 0.188 564 N C 0.918 176.483 175.510 0.091 0.000 1.134 564 N CA 0.891 53.995 53.050 0.091 0.000 0.878 564 N CB 0.169 38.713 38.487 0.095 0.000 0.972 564 N HN 0.330 nan 8.380 nan 0.000 0.456 565 G N -0.593 108.269 108.800 0.102 0.000 2.217 565 G HA2 -0.272 3.689 3.960 0.003 0.000 0.246 565 G HA3 -0.272 3.689 3.960 0.003 0.000 0.246 565 G C -0.359 174.707 174.900 0.276 0.000 0.990 565 G CA 0.219 45.400 45.100 0.134 0.000 0.627 565 G HN 0.473 nan 8.290 nan 0.000 0.522 566 D N 0.371 120.927 120.400 0.259 0.000 2.362 566 D HA 0.578 5.220 4.640 0.003 0.000 0.238 566 D C 0.554 177.069 176.300 0.360 0.000 1.212 566 D CA 1.166 55.351 54.000 0.308 0.000 0.902 566 D CB 0.393 41.397 40.800 0.340 0.000 1.180 566 D HN 0.734 nan 8.370 nan 0.000 0.445 567 F N -1.420 118.572 119.950 0.070 0.000 2.773 567 F HA 0.621 5.150 4.527 0.003 0.000 0.314 567 F C -1.732 173.877 175.800 -0.319 0.000 1.160 567 F CA -1.223 56.498 58.000 -0.465 0.000 0.920 567 F CB 1.096 39.897 39.000 -0.332 0.000 1.323 567 F HN 0.231 nan 8.300 nan 0.000 0.457 568 I N 1.455 121.787 120.570 -0.395 0.000 2.730 568 I HA 0.741 4.913 4.170 0.003 0.000 0.298 568 I C -0.803 175.166 176.117 -0.247 0.000 1.089 568 I CA -0.363 60.756 61.300 -0.302 0.000 1.041 568 I CB 2.491 40.325 38.000 -0.276 0.000 1.235 568 I HN 1.088 nan 8.210 nan 0.000 0.423 569 T N 1.515 115.811 114.554 -0.431 0.000 2.742 569 T HA 0.350 4.702 4.350 0.003 0.000 0.282 569 T C 0.772 174.983 174.700 -0.816 0.000 1.025 569 T CA -0.607 61.191 62.100 -0.503 0.000 1.020 569 T CB 1.572 70.083 68.868 -0.594 0.000 1.317 569 T HN 0.694 nan 8.240 nan 0.000 0.538 570 K N -0.023 119.950 120.400 -0.712 0.000 2.063 570 K HA -0.159 4.163 4.320 0.003 0.000 0.208 570 K C 1.138 177.396 176.600 -0.570 0.000 1.048 570 K CA 2.166 57.948 56.287 -0.842 0.000 0.928 570 K CB -0.244 32.093 32.500 -0.272 0.000 0.713 570 K HN 0.587 nan 8.250 nan 0.000 0.442 571 D N -1.196 118.999 120.400 -0.342 0.000 2.277 571 D HA 0.007 4.649 4.640 0.003 0.000 0.209 571 D C 0.192 176.511 176.300 0.032 0.000 0.970 571 D CA 0.630 54.581 54.000 -0.081 0.000 0.874 571 D CB 0.330 41.183 40.800 0.089 0.000 0.982 571 D HN 0.290 nan 8.370 nan 0.000 0.504 572 Y N -0.218 120.035 120.300 -0.078 0.000 2.625 572 Y HA 0.515 5.066 4.550 0.003 0.000 0.338 572 Y C -1.135 174.740 175.900 -0.042 0.000 1.123 572 Y CA -1.611 56.476 58.100 -0.021 0.000 1.046 572 Y CB 1.020 39.479 38.460 -0.001 0.000 1.299 572 Y HN -0.337 nan 8.280 nan 0.000 0.464 573 K N 0.726 121.251 120.400 0.208 0.000 2.328 573 K HA 0.593 4.914 4.320 0.003 0.000 0.246 573 K C -2.268 174.452 176.600 0.200 0.000 0.955 573 K CA -0.985 55.358 56.287 0.092 0.000 0.817 573 K CB 2.691 35.267 32.500 0.125 0.000 1.208 573 K HN 0.771 nan 8.250 nan 0.000 0.432 574 Y N 1.692 121.851 120.300 -0.235 0.000 2.345 574 Y HA 0.426 4.977 4.550 0.003 0.000 0.331 574 Y C -1.662 174.235 175.900 -0.004 0.000 0.959 574 Y CA -0.965 57.025 58.100 -0.183 0.000 1.204 574 Y CB 1.319 39.431 38.460 -0.580 0.000 1.135 574 Y HN 0.408 nan 8.280 nan 0.000 0.477 575 V N 6.187 126.014 119.914 -0.144 0.000 2.482 575 V HA 0.231 4.353 4.120 0.003 0.000 0.295 575 V C -0.001 176.010 176.094 -0.139 0.000 1.026 575 V CA -1.208 61.052 62.300 -0.066 0.000 0.856 575 V CB 1.386 33.271 31.823 0.104 0.000 1.001 575 V HN 0.831 nan 8.190 nan 0.000 0.424 576 N N 3.707 122.289 118.700 -0.197 0.000 2.721 576 N HA -0.212 4.529 4.740 0.003 0.000 0.249 576 N C 1.071 176.466 175.510 -0.192 0.000 1.072 576 N CA 1.978 54.941 53.050 -0.146 0.000 0.710 576 N CB -0.978 37.482 38.487 -0.045 0.000 0.993 576 N HN 1.764 nan 8.380 nan 0.000 0.547 577 G N -1.729 106.800 108.800 -0.452 0.000 2.157 577 G HA2 -0.310 3.652 3.960 0.003 0.000 0.248 577 G HA3 -0.310 3.652 3.960 0.003 0.000 0.248 577 G C -0.090 174.768 174.900 -0.070 0.000 0.979 577 G CA 0.686 45.648 45.100 -0.230 0.000 0.650 577 G HN 0.632 nan 8.290 nan 0.000 0.529 578 K N -0.233 120.059 120.400 -0.179 0.000 2.318 578 K HA 0.721 5.042 4.320 0.003 0.000 0.249 578 K C -0.116 176.376 176.600 -0.180 0.000 0.942 578 K CA -0.965 55.213 56.287 -0.183 0.000 0.808 578 K CB 2.030 34.355 32.500 -0.291 0.000 1.189 578 K HN 0.177 nan 8.250 nan 0.000 0.428 579 I N 2.608 122.993 120.570 -0.309 0.000 2.359 579 I HA 0.302 4.474 4.170 0.003 0.000 0.294 579 I C -0.929 174.925 176.117 -0.437 0.000 0.987 579 I CA -0.762 60.390 61.300 -0.246 0.000 1.225 579 I CB 0.495 38.257 38.000 -0.397 0.000 1.366 579 I HN 0.425 nan 8.210 nan 0.000 0.466 580 Y N 3.281 123.599 120.300 0.030 0.000 2.425 580 Y HA 0.330 4.882 4.550 0.003 0.000 0.344 580 Y C 0.474 176.423 175.900 0.081 0.000 0.969 580 Y CA -0.852 57.270 58.100 0.035 0.000 1.052 580 Y CB 2.062 40.547 38.460 0.041 0.000 1.215 580 Y HN 0.503 nan 8.280 nan 0.000 0.451 581 S N 1.725 117.547 115.700 0.203 0.000 2.549 581 S HA 0.066 4.538 4.470 0.003 0.000 0.279 581 S C 0.839 175.542 174.600 0.170 0.000 1.321 581 S CA -0.525 57.776 58.200 0.169 0.000 1.054 581 S CB 0.342 63.606 63.200 0.107 0.000 0.899 581 S HN 0.752 nan 8.310 nan 0.000 0.497 582 N N 4.179 122.968 118.700 0.148 0.000 2.309 582 N HA -0.046 4.696 4.740 0.003 0.000 0.182 582 N C 1.456 177.046 175.510 0.134 0.000 1.018 582 N CA 0.921 54.057 53.050 0.143 0.000 0.876 582 N CB -0.208 38.353 38.487 0.124 0.000 0.972 582 N HN 0.657 nan 8.380 nan 0.000 0.434 583 K N 0.439 120.906 120.400 0.113 0.000 2.074 583 K HA -0.142 4.180 4.320 0.003 0.000 0.209 583 K C 0.502 177.156 176.600 0.089 0.000 1.048 583 K CA 1.823 58.168 56.287 0.096 0.000 0.926 583 K CB 0.053 32.601 32.500 0.079 0.000 0.713 583 K HN 0.411 nan 8.250 nan 0.000 0.444 584 N N -2.416 116.338 118.700 0.090 0.000 2.036 584 N HA 0.027 4.769 4.740 0.003 0.000 0.228 584 N C -0.585 174.974 175.510 0.081 0.000 1.368 584 N CA -0.211 52.885 53.050 0.076 0.000 0.846 584 N CB 0.179 38.706 38.487 0.067 0.000 1.145 584 N HN -0.080 nan 8.380 nan 0.000 0.502 585 N N 0.763 119.524 118.700 0.103 0.000 2.693 585 N HA -0.158 4.584 4.740 0.003 0.000 0.249 585 N C -1.076 174.552 175.510 0.197 0.000 1.119 585 N CA 0.963 54.078 53.050 0.108 0.000 0.717 585 N CB -0.694 37.791 38.487 -0.003 0.000 1.071 585 N HN 0.534 nan 8.380 nan 0.000 0.555 586 E N 0.386 120.696 120.200 0.184 0.000 2.301 586 E HA 0.182 4.534 4.350 0.003 0.000 0.275 586 E C 0.621 177.331 176.600 0.183 0.000 1.030 586 E CA -0.838 55.666 56.400 0.174 0.000 0.852 586 E CB 1.128 30.881 29.700 0.089 0.000 1.060 586 E HN 0.184 nan 8.360 nan 0.000 0.401 587 L N 3.046 124.335 121.223 0.110 0.000 2.525 587 L HA 0.010 4.352 4.340 0.003 0.000 0.278 587 L C -0.197 176.594 176.870 -0.132 0.000 1.218 587 L CA 0.758 55.511 54.840 -0.144 0.000 0.878 587 L CB 0.085 42.050 42.059 -0.157 0.000 1.127 587 L HN 0.416 nan 8.230 nan 0.000 0.492 588 I N 4.351 124.793 120.570 -0.214 0.000 2.336 588 I HA 0.193 4.365 4.170 0.003 0.000 0.292 588 I C 1.018 177.000 176.117 -0.224 0.000 0.991 588 I CA -0.050 61.138 61.300 -0.187 0.000 1.227 588 I CB 1.472 39.346 38.000 -0.209 0.000 1.366 588 I HN 0.822 nan 8.210 nan 0.000 0.466 589 T N -0.677 113.776 114.554 -0.169 0.000 3.014 589 T HA 0.089 4.441 4.350 0.003 0.000 0.250 589 T C 0.732 175.338 174.700 -0.157 0.000 1.060 589 T CA 0.088 62.093 62.100 -0.159 0.000 1.040 589 T CB 0.014 68.815 68.868 -0.111 0.000 0.971 589 T HN 0.442 nan 8.240 nan 0.000 0.497 590 T N 3.395 117.857 114.554 -0.154 0.000 2.781 590 T HA 0.315 4.667 4.350 0.003 0.000 0.305 590 T C -0.237 174.344 174.700 -0.198 0.000 1.001 590 T CA -0.462 61.551 62.100 -0.144 0.000 0.950 590 T CB 1.138 69.947 68.868 -0.099 0.000 0.955 590 T HN 0.326 nan 8.240 nan 0.000 0.471 591 Q N 3.766 123.427 119.800 -0.231 0.000 2.436 591 Q HA -0.007 4.335 4.340 0.003 0.000 0.326 591 Q C -1.962 173.911 176.000 -0.212 0.000 1.079 591 Q CA -0.762 54.858 55.803 -0.305 0.000 1.049 591 Q CB 0.069 28.672 28.738 -0.225 0.000 1.047 591 Q HN 0.385 nan 8.270 nan 0.000 0.386 592 P HA -0.102 nan 4.420 nan 0.000 0.266 592 P C -0.039 177.248 177.300 -0.022 0.000 1.193 592 P CA 0.207 63.209 63.100 -0.163 0.000 0.770 592 P CB 0.634 32.132 31.700 -0.336 0.000 0.836 593 A N 2.878 125.706 122.820 0.013 0.000 1.986 593 A HA -0.207 4.115 4.320 0.003 0.000 0.220 593 A C 1.424 179.043 177.584 0.059 0.000 1.171 593 A CA 2.155 54.210 52.037 0.031 0.000 0.640 593 A CB -0.974 18.041 19.000 0.025 0.000 0.811 593 A HN 0.685 nan 8.150 nan 0.000 0.451 594 D N -2.268 118.194 120.400 0.103 0.000 2.363 594 D HA 0.040 4.682 4.640 0.003 0.000 0.214 594 D C 1.145 177.531 176.300 0.144 0.000 1.093 594 D CA -0.302 53.760 54.000 0.104 0.000 0.837 594 D CB -0.635 40.231 40.800 0.110 0.000 0.948 594 D HN 0.345 nan 8.370 nan 0.000 0.507 595 F N 2.230 122.193 119.950 0.022 0.000 2.075 595 F HA -0.152 4.377 4.527 0.003 0.000 0.297 595 F C 2.000 177.792 175.800 -0.014 0.000 1.113 595 F CA 1.549 59.563 58.000 0.023 0.000 1.218 595 F CB 0.110 39.016 39.000 -0.156 0.000 0.984 595 F HN -0.191 nan 8.300 nan 0.000 0.472 596 E N 0.697 120.825 120.200 -0.120 0.000 2.110 596 E HA -0.257 4.095 4.350 0.003 0.000 0.193 596 E C 2.180 178.624 176.600 -0.260 0.000 0.988 596 E CA 1.310 57.567 56.400 -0.239 0.000 0.804 596 E CB -0.537 29.131 29.700 -0.052 0.000 0.745 596 E HN 0.517 nan 8.360 nan 0.000 0.458 597 K N 0.793 121.091 120.400 -0.170 0.000 2.002 597 K HA -0.146 4.175 4.320 0.003 0.000 0.209 597 K C 1.803 178.255 176.600 -0.248 0.000 1.048 597 K CA 1.414 57.605 56.287 -0.160 0.000 0.930 597 K CB 0.041 32.483 32.500 -0.097 0.000 0.714 597 K HN -0.044 nan 8.250 nan 0.000 0.438 598 N N 1.222 119.749 118.700 -0.289 0.000 2.120 598 N HA -0.173 4.569 4.740 0.003 0.000 0.188 598 N C 1.621 176.640 175.510 -0.818 0.000 1.024 598 N CA 1.147 53.916 53.050 -0.468 0.000 0.852 598 N CB -0.215 38.090 38.487 -0.302 0.000 1.003 598 N HN 0.288 nan 8.380 nan 0.000 0.424 599 K N 1.469 121.374 120.400 -0.826 0.000 2.063 599 K HA -0.141 4.180 4.320 0.003 0.000 0.208 599 K C 1.952 178.269 176.600 -0.473 0.000 1.048 599 K CA 1.269 57.097 56.287 -0.765 0.000 0.928 599 K CB 0.009 31.977 32.500 -0.886 0.000 0.713 599 K HN 0.049 nan 8.250 nan 0.000 0.442 600 K N 0.753 120.934 120.400 -0.364 0.000 2.057 600 K HA -0.220 4.102 4.320 0.003 0.000 0.207 600 K C 2.284 178.777 176.600 -0.179 0.000 1.049 600 K CA 1.554 57.711 56.287 -0.216 0.000 0.931 600 K CB -0.082 32.327 32.500 -0.153 0.000 0.714 600 K HN 0.240 nan 8.250 nan 0.000 0.440 601 Q N 0.603 120.272 119.800 -0.219 0.000 2.061 601 Q HA -0.157 4.185 4.340 0.003 0.000 0.204 601 Q C 2.019 177.916 176.000 -0.172 0.000 0.984 601 Q CA 1.890 57.609 55.803 -0.139 0.000 0.846 601 Q CB -0.005 28.613 28.738 -0.199 0.000 0.902 601 Q HN 0.232 nan 8.270 nan 0.000 0.421 602 V N 1.335 121.031 119.914 -0.363 0.000 2.255 602 V HA -0.277 3.844 4.120 0.003 0.000 0.247 602 V C 2.105 178.049 176.094 -0.251 0.000 1.051 602 V CA 2.321 64.406 62.300 -0.359 0.000 1.018 602 V CB -0.610 30.898 31.823 -0.525 0.000 0.641 602 V HN 0.419 nan 8.190 nan 0.000 0.445 603 E N -0.195 119.882 120.200 -0.204 0.000 2.077 603 E HA -0.235 4.117 4.350 0.003 0.000 0.193 603 E C 2.310 178.808 176.600 -0.169 0.000 0.989 603 E CA 1.270 57.578 56.400 -0.152 0.000 0.800 603 E CB -0.165 29.468 29.700 -0.111 0.000 0.746 603 E HN 0.545 nan 8.360 nan 0.000 0.452 604 K N 0.500 120.813 120.400 -0.146 0.000 2.155 604 K HA -0.109 4.213 4.320 0.003 0.000 0.203 604 K C 1.639 178.090 176.600 -0.248 0.000 1.052 604 K CA 1.050 57.220 56.287 -0.195 0.000 0.948 604 K CB 0.057 32.483 32.500 -0.123 0.000 0.728 604 K HN 0.036 nan 8.250 nan 0.000 0.448 605 D N 1.316 121.660 120.400 -0.094 0.000 2.104 605 D HA -0.153 4.489 4.640 0.003 0.000 0.194 605 D C 1.891 177.910 176.300 -0.469 0.000 0.994 605 D CA 1.064 54.994 54.000 -0.116 0.000 0.830 605 D CB -0.210 40.571 40.800 -0.031 0.000 0.959 605 D HN 0.087 nan 8.370 nan 0.000 0.452 606 L N 0.416 121.359 121.223 -0.466 0.000 2.046 606 L HA -0.141 4.201 4.340 0.003 0.000 0.208 606 L C 2.457 179.146 176.870 -0.301 0.000 1.077 606 L CA 1.151 55.704 54.840 -0.478 0.000 0.747 606 L CB -0.365 41.457 42.059 -0.395 0.000 0.896 606 L HN 0.055 nan 8.230 nan 0.000 0.432 607 E N -0.024 120.028 120.200 -0.248 0.000 2.072 607 E HA -0.211 4.141 4.350 0.003 0.000 0.191 607 E C 2.414 178.908 176.600 -0.176 0.000 0.985 607 E CA 1.019 57.308 56.400 -0.184 0.000 0.801 607 E CB 0.118 29.716 29.700 -0.170 0.000 0.750 607 E HN 0.313 nan 8.360 nan 0.000 0.452 608 M N 0.244 119.708 119.600 -0.228 0.000 2.132 608 M HA -0.127 4.355 4.480 0.003 0.000 0.263 608 M C 2.608 178.918 176.300 0.017 0.000 1.065 608 M CA 1.062 56.295 55.300 -0.111 0.000 1.122 608 M CB -0.895 31.634 32.600 -0.118 0.000 1.365 608 M HN 0.120 nan 8.290 nan 0.000 0.411 609 S N 0.688 116.249 115.700 -0.232 0.000 2.353 609 S HA -0.174 4.298 4.470 0.003 0.000 0.222 609 S C 1.430 176.045 174.600 0.024 0.000 1.035 609 S CA 1.692 59.801 58.200 -0.152 0.000 1.025 609 S CB -0.209 62.781 63.200 -0.350 0.000 0.902 609 S HN 0.368 nan 8.310 nan 0.000 0.440 610 D N 1.485 121.864 120.400 -0.035 0.000 2.149 610 D HA -0.077 4.565 4.640 0.003 0.000 0.198 610 D C 1.843 178.151 176.300 0.014 0.000 0.990 610 D CA 0.876 54.876 54.000 0.000 0.000 0.839 610 D CB -0.708 40.069 40.800 -0.038 0.000 0.948 610 D HN 0.399 nan 8.370 nan 0.000 0.460 611 N N 0.229 118.925 118.700 -0.007 0.000 2.166 611 N HA -0.107 4.635 4.740 0.003 0.000 0.186 611 N C 2.007 177.526 175.510 0.014 0.000 1.019 611 N CA 0.411 53.459 53.050 -0.005 0.000 0.856 611 N CB -0.391 38.079 38.487 -0.030 0.000 0.993 611 N HN 0.119 nan 8.380 nan 0.000 0.426 612 V N 1.032 120.965 119.914 0.030 0.000 2.295 612 V HA -0.181 3.941 4.120 0.003 0.000 0.246 612 V C 2.259 178.384 176.094 0.051 0.000 1.049 612 V CA 1.209 63.504 62.300 -0.010 0.000 1.024 612 V CB -0.457 31.358 31.823 -0.013 0.000 0.648 612 V HN 0.122 nan 8.190 nan 0.000 0.447 613 L N 0.208 121.509 121.223 0.131 0.000 2.027 613 L HA -0.112 4.229 4.340 0.003 0.000 0.206 613 L C 2.110 179.036 176.870 0.092 0.000 1.074 613 L CA 2.082 57.023 54.840 0.167 0.000 0.745 613 L CB -1.124 41.053 42.059 0.197 0.000 0.898 613 L HN 0.359 nan 8.230 nan 0.000 0.433 614 N N -1.128 117.610 118.700 0.063 0.000 2.244 614 N HA -0.105 4.637 4.740 0.003 0.000 0.183 614 N C 1.626 177.165 175.510 0.049 0.000 1.016 614 N CA 0.915 53.992 53.050 0.045 0.000 0.866 614 N CB -0.223 38.281 38.487 0.027 0.000 0.980 614 N HN 0.389 nan 8.380 nan 0.000 0.430 615 G N -0.118 108.715 108.800 0.054 0.000 3.042 615 G HA2 -0.089 3.873 3.960 0.003 0.000 0.212 615 G HA3 -0.089 3.873 3.960 0.003 0.000 0.212 615 G C -0.064 174.907 174.900 0.117 0.000 1.166 615 G CA -0.157 44.996 45.100 0.088 0.000 0.767 615 G HN 0.208 nan 8.290 nan 0.000 0.546 616 D N -0.360 120.073 120.400 0.055 0.000 2.735 616 D HA -0.177 4.465 4.640 0.003 0.000 0.235 616 D C 1.450 177.741 176.300 -0.015 0.000 1.175 616 D CA 0.235 54.235 54.000 0.000 0.000 0.683 616 D CB -1.215 39.574 40.800 -0.018 0.000 1.008 616 D HN 0.341 nan 8.370 nan 0.000 0.416 617 L N -0.420 120.798 121.223 -0.009 0.000 2.291 617 L HA -0.068 4.274 4.340 0.003 0.000 0.214 617 L C 2.095 178.952 176.870 -0.021 0.000 1.120 617 L CA 0.384 55.260 54.840 0.060 0.000 0.799 617 L CB -0.329 41.711 42.059 -0.033 0.000 0.925 617 L HN 0.165 nan 8.230 nan 0.000 0.446 618 F N 0.403 120.353 119.950 -0.001 0.000 2.408 618 F HA -0.112 4.416 4.527 0.003 0.000 0.300 618 F C 2.476 178.240 175.800 -0.060 0.000 1.090 618 F CA 0.792 58.808 58.000 0.026 0.000 1.427 618 F CB -0.552 38.437 39.000 -0.019 0.000 1.070 618 F HN -0.035 nan 8.300 nan 0.000 0.549 619 R N -0.783 119.627 120.500 -0.150 0.000 2.170 619 R HA -0.182 4.160 4.340 0.003 0.000 0.242 619 R C 1.189 177.233 176.300 -0.427 0.000 1.145 619 R CA 1.401 57.242 56.100 -0.431 0.000 0.984 619 R CB -0.496 29.278 30.300 -0.876 0.000 0.869 619 R HN 0.255 nan 8.270 nan 0.000 0.455 620 F N -1.992 118.051 119.950 0.155 0.000 2.695 620 F HA 0.116 4.645 4.527 0.002 0.000 0.303 620 F C 0.260 176.196 175.800 0.227 0.000 1.091 620 F CA -0.584 57.500 58.000 0.140 0.000 1.300 620 F CB 0.062 39.107 39.000 0.075 0.000 1.071 620 F HN -0.092 nan 8.300 nan 0.000 0.578 621 Y N 2.932 123.357 120.300 0.210 0.000 2.454 621 Y HA 0.360 4.912 4.550 0.004 0.000 0.345 621 Y C 0.077 176.088 175.900 0.184 0.000 0.970 621 Y CA -1.952 56.272 58.100 0.208 0.000 1.204 621 Y CB 0.108 38.734 38.460 0.278 0.000 1.122 621 Y HN -0.076 nan 8.280 nan 0.000 0.514 622 K N 5.241 125.781 120.400 0.234 0.000 2.150 622 K HA 0.085 4.407 4.320 0.003 0.000 0.261 622 K C -0.205 176.292 176.600 -0.172 0.000 1.127 622 K CA -0.335 55.974 56.287 0.037 0.000 0.989 622 K CB 0.025 32.581 32.500 0.094 0.000 1.475 622 K HN 0.463 nan 8.250 nan 0.000 0.391 623 N N 3.236 121.648 118.700 -0.480 0.000 2.422 623 N HA 0.100 4.842 4.740 0.003 0.000 0.264 623 N C -1.882 173.517 175.510 -0.186 0.000 1.063 623 N CA -2.131 50.534 53.050 -0.642 0.000 0.959 623 N CB 1.363 39.373 38.487 -0.796 0.000 1.087 623 N HN 0.144 nan 8.380 nan 0.000 0.483 624 P HA -0.050 nan 4.420 nan 0.000 0.219 624 P C -0.210 177.077 177.300 -0.022 0.000 1.146 624 P CA 1.222 64.298 63.100 -0.040 0.000 0.808 624 P CB 0.371 32.057 31.700 -0.023 0.000 0.779 625 D N -2.117 118.267 120.400 -0.027 0.000 2.463 625 D HA 0.201 4.843 4.640 0.003 0.000 0.224 625 D C -0.506 175.955 176.300 0.268 0.000 1.174 625 D CA 0.011 54.041 54.000 0.050 0.000 0.829 625 D CB -0.015 40.724 40.800 -0.102 0.000 0.993 625 D HN 0.135 nan 8.370 nan 0.000 0.497 626 F N 0.949 120.905 119.950 0.010 0.000 2.630 626 F HA 0.263 4.792 4.527 0.004 0.000 0.325 626 F C -0.896 174.891 175.800 -0.020 0.000 1.184 626 F CA -0.895 57.124 58.000 0.033 0.000 1.011 626 F CB 1.354 40.384 39.000 0.050 0.000 1.268 626 F HN -0.455 nan 8.300 nan 0.000 0.480 627 K N 5.259 125.328 120.400 -0.552 0.000 2.248 627 K HA 0.204 4.526 4.320 0.003 0.000 0.281 627 K C -0.271 176.086 176.600 -0.405 0.000 1.054 627 K CA -0.775 55.301 56.287 -0.352 0.000 0.903 627 K CB 1.211 33.544 32.500 -0.277 0.000 1.077 627 K HN 0.536 nan 8.250 nan 0.000 0.474 628 K N 2.699 123.074 120.400 -0.042 0.000 2.504 628 K HA -0.058 4.264 4.320 0.003 0.000 0.278 628 K C -0.361 176.274 176.600 0.058 0.000 1.025 628 K CA -0.103 56.252 56.287 0.113 0.000 1.093 628 K CB 0.401 32.964 32.500 0.103 0.000 0.873 628 K HN 0.270 nan 8.250 nan 0.000 0.483 629 V N 4.671 124.688 119.914 0.173 0.000 2.637 629 V HA -0.046 4.075 4.120 0.003 0.000 0.296 629 V C 0.529 176.697 176.094 0.124 0.000 1.046 629 V CA -0.312 62.080 62.300 0.154 0.000 1.066 629 V CB 0.975 32.930 31.823 0.219 0.000 0.968 629 V HN 0.756 nan 8.190 nan 0.000 0.483 630 N N 7.040 125.818 118.700 0.129 0.000 2.500 630 N HA 0.299 5.041 4.740 0.003 0.000 0.236 630 N C -1.784 173.808 175.510 0.137 0.000 1.022 630 N CA -2.146 50.955 53.050 0.084 0.000 0.935 630 N CB 1.836 40.346 38.487 0.038 0.000 1.147 630 N HN 0.245 nan 8.380 nan 0.000 0.512 631 P HA -0.098 nan 4.420 nan 0.000 0.220 631 P C 1.169 178.517 177.300 0.080 0.000 1.148 631 P CA 0.979 64.060 63.100 -0.031 0.000 0.803 631 P CB 0.141 31.526 31.700 -0.525 0.000 0.782 632 S N -0.497 115.216 115.700 0.021 0.000 2.507 632 S HA -0.062 4.410 4.470 0.003 0.000 0.235 632 S C 1.585 176.163 174.600 -0.037 0.000 0.988 632 S CA 0.681 58.881 58.200 -0.000 0.000 0.944 632 S CB -0.880 62.316 63.200 -0.006 0.000 0.762 632 S HN 0.168 nan 8.310 nan 0.000 0.526 633 K N 0.028 120.387 120.400 -0.068 0.000 2.487 633 K HA 0.132 4.454 4.320 0.003 0.000 0.192 633 K C -0.778 175.521 176.600 -0.501 0.000 1.027 633 K CA 0.271 56.395 56.287 -0.273 0.000 1.054 633 K CB 0.009 32.300 32.500 -0.348 0.000 0.824 633 K HN 0.516 nan 8.250 nan 0.000 0.510 634 Y N 0.860 121.097 120.300 -0.106 0.000 2.377 634 Y HA 0.357 4.908 4.550 0.003 0.000 0.339 634 Y C -0.175 175.509 175.900 -0.359 0.000 1.011 634 Y CA -0.889 57.099 58.100 -0.187 0.000 1.093 634 Y CB 1.724 40.101 38.460 -0.139 0.000 1.201 634 Y HN -0.257 nan 8.280 nan 0.000 0.455 635 K N 2.349 122.550 120.400 -0.332 0.000 2.543 635 K HA 0.468 4.789 4.320 0.003 0.000 0.255 635 K C -2.335 174.068 176.600 -0.329 0.000 0.934 635 K CA -0.801 55.259 56.287 -0.378 0.000 0.810 635 K CB 1.281 33.697 32.500 -0.140 0.000 1.315 635 K HN 0.568 nan 8.250 nan 0.000 0.433 636 Y N 2.380 122.769 120.300 0.148 0.000 2.402 636 Y HA 0.282 4.834 4.550 0.003 0.000 0.332 636 Y C 0.112 176.071 175.900 0.099 0.000 0.960 636 Y CA -1.038 57.146 58.100 0.139 0.000 1.228 636 Y CB 1.067 39.659 38.460 0.220 0.000 1.120 636 Y HN 0.364 nan 8.280 nan 0.000 0.491 637 E N 1.417 121.742 120.200 0.208 0.000 2.390 637 E HA 0.137 4.489 4.350 0.003 0.000 0.261 637 E C -0.104 176.573 176.600 0.128 0.000 1.076 637 E CA -0.246 56.229 56.400 0.124 0.000 0.905 637 E CB 0.841 30.586 29.700 0.075 0.000 0.984 637 E HN 0.459 nan 8.360 nan 0.000 0.427 638 T N 1.555 116.128 114.554 0.031 0.000 2.902 638 T HA 0.222 4.573 4.350 0.003 0.000 0.301 638 T C 0.618 175.146 174.700 -0.288 0.000 1.012 638 T CA 0.039 62.103 62.100 -0.060 0.000 1.151 638 T CB 0.599 69.441 68.868 -0.044 0.000 0.946 638 T HN 0.495 nan 8.240 nan 0.000 0.542 639 G N 3.358 111.737 108.800 -0.701 0.000 2.651 639 G HA2 0.340 4.302 3.960 0.003 0.000 0.260 639 G HA3 0.340 4.302 3.960 0.003 0.000 0.260 639 G C -1.141 173.401 174.900 -0.598 0.000 1.216 639 G CA -1.211 43.047 45.100 -1.404 0.000 0.913 639 G HN 0.476 nan 8.290 nan 0.000 0.535 640 P HA 0.084 nan 4.420 nan 0.000 0.241 640 P C 0.350 177.577 177.300 -0.121 0.000 1.191 640 P CA 0.868 63.855 63.100 -0.188 0.000 0.771 640 P CB 0.457 32.103 31.700 -0.090 0.000 0.929 641 K N 0.000 120.315 120.400 -0.141 0.000 2.780 641 K HA 0.000 4.322 4.320 0.003 0.000 0.191 641 K CA 0.000 56.257 56.287 -0.050 0.000 0.838 641 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 641 K HN 0.000 nan 8.250 nan 0.000 0.543