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 1hei_1_B DATA FIRST_RESID 188 DATA SEQUENCE SSPPAVPQSF QVAHLHAPTG SGKSTKVPAA YAAQGYKVLV LNPSVXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXGSPITY STYGKFLADG GCSGGAYDII DATA SEQUENCE ICDECHSTDA TSILGIGTVL DQAETAGARL VVLATATPPG SVTVSHPNIE DATA SEQUENCE EVALSTTGEI PFYGKAIPLE VIKGGRHLIF CHSKKKCDEL AAKLVALGIN DATA SEQUENCE AVAYYRGLDV SVIPTNGDVV VVSTDALMTG FTGDFDSVID CNTCVTQTVD DATA SEQUENCE FSLDPTFTIE TTTLPQDAVS RTQRRGRTGR GKPGIYRFVA PGERPSGMFD DATA SEQUENCE SSVLCECYDA GCAWYELMPA ETTVRLRAYM NTPGLPVCQD HLEFWEGVFT DATA SEQUENCE GLTHIDAHFL SQTKQSGENF PYLVAYQATV CARAQAPPPS WDQMWKCLIR DATA SEQUENCE LKPTLHGPTP LLYRLGAVQN EVTLTHPITK YIMTCMSADL E 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 188 S HA 0.000 nan 4.470 nan 0.000 0.327 188 S C 0.000 174.578 174.600 -0.037 0.000 1.055 188 S CA 0.000 58.185 58.200 -0.025 0.000 1.107 188 S CB 0.000 63.188 63.200 -0.021 0.000 0.593 189 S N 1.866 117.540 115.700 -0.043 0.000 2.607 189 S HA 0.839 5.309 4.470 0.001 0.000 0.273 189 S C -2.948 171.612 174.600 -0.067 0.000 1.148 189 S CA -0.880 57.278 58.200 -0.071 0.000 0.833 189 S CB 1.606 64.752 63.200 -0.091 0.000 1.130 189 S HN 0.830 nan 8.310 nan 0.000 0.470 190 P HA 0.357 nan 4.420 nan 0.000 0.276 190 P C -2.846 174.439 177.300 -0.025 0.000 1.252 190 P CA -1.349 61.726 63.100 -0.042 0.000 0.802 190 P CB -0.708 30.965 31.700 -0.045 0.000 1.035 191 P HA 0.118 nan 4.420 nan 0.000 0.269 191 P C 0.024 177.377 177.300 0.088 0.000 1.252 191 P CA 0.056 63.173 63.100 0.028 0.000 0.780 191 P CB -0.019 31.679 31.700 -0.004 0.000 0.829 192 A N 4.590 127.432 122.820 0.036 0.000 2.547 192 A HA 0.071 4.392 4.320 0.001 0.000 0.233 192 A C 0.582 178.209 177.584 0.071 0.000 1.067 192 A CA -0.289 51.790 52.037 0.070 0.000 0.763 192 A CB -0.140 18.876 19.000 0.027 0.000 1.007 192 A HN 0.459 nan 8.150 nan 0.000 0.506 193 V N 4.630 124.577 119.914 0.055 0.000 2.434 193 V HA 0.112 4.233 4.120 0.001 0.000 0.281 193 V C -1.187 174.881 176.094 -0.043 0.000 1.005 193 V CA -0.734 61.494 62.300 -0.119 0.000 1.089 193 V CB -0.691 30.854 31.823 -0.464 0.000 0.978 193 V HN 0.902 nan 8.190 nan 0.000 0.474 194 P HA 0.112 nan 4.420 nan 0.000 0.274 194 P C 0.383 177.681 177.300 -0.003 0.000 1.264 194 P CA -0.277 62.803 63.100 -0.034 0.000 0.795 194 P CB 0.884 32.542 31.700 -0.071 0.000 1.064 195 Q N -0.925 118.880 119.800 0.009 0.000 2.187 195 Q HA 0.033 4.373 4.340 0.001 0.000 0.199 195 Q C 1.293 177.315 176.000 0.036 0.000 0.957 195 Q CA 1.015 56.834 55.803 0.028 0.000 0.857 195 Q CB -0.350 28.403 28.738 0.025 0.000 0.929 195 Q HN 0.430 nan 8.270 nan 0.000 0.453 196 S N -0.858 114.857 115.700 0.026 0.000 2.766 196 S HA 0.490 4.961 4.470 0.001 0.000 0.307 196 S C -1.092 173.545 174.600 0.062 0.000 1.121 196 S CA -0.809 57.425 58.200 0.056 0.000 0.980 196 S CB 0.673 63.903 63.200 0.049 0.000 1.159 196 S HN 0.129 nan 8.310 nan 0.000 0.546 197 F N 2.526 122.460 119.950 -0.026 0.000 2.427 197 F HA 0.511 5.038 4.527 0.001 0.000 0.352 197 F C 0.033 175.805 175.800 -0.046 0.000 1.100 197 F CA -0.034 57.941 58.000 -0.042 0.000 1.191 197 F CB 0.420 39.399 39.000 -0.035 0.000 1.128 197 F HN 0.694 nan 8.300 nan 0.000 0.533 198 Q N 3.475 122.699 119.800 -0.961 0.000 2.553 198 Q HA 0.700 5.040 4.340 0.001 0.000 0.293 198 Q C -2.208 173.264 176.000 -0.879 0.000 1.038 198 Q CA -1.276 54.079 55.803 -0.747 0.000 0.777 198 Q CB 2.121 30.658 28.738 -0.334 0.000 1.487 198 Q HN 0.405 nan 8.270 nan 0.000 0.426 199 V N 1.358 120.963 119.914 -0.515 0.000 2.293 199 V HA 0.697 4.818 4.120 0.001 0.000 0.275 199 V C -0.148 175.717 176.094 -0.381 0.000 1.021 199 V CA -0.166 61.876 62.300 -0.429 0.000 0.815 199 V CB 0.290 31.940 31.823 -0.288 0.000 1.025 199 V HN 0.856 nan 8.190 nan 0.000 0.448 200 A N 4.182 126.765 122.820 -0.395 0.000 2.274 200 A HA 0.751 5.072 4.320 0.001 0.000 0.297 200 A C -0.094 177.151 177.584 -0.566 0.000 1.191 200 A CA -0.436 51.417 52.037 -0.307 0.000 0.889 200 A CB 0.651 19.535 19.000 -0.194 0.000 1.294 200 A HN 0.848 nan 8.150 nan 0.000 0.506 201 H N 0.612 119.550 119.070 -0.219 0.000 3.108 201 H HA 0.174 4.730 4.556 0.001 0.000 0.301 201 H C -1.331 173.855 175.328 -0.238 0.000 1.139 201 H CA -0.503 55.339 56.048 -0.343 0.000 1.552 201 H CB 1.114 30.436 29.762 -0.733 0.000 1.663 201 H HN 0.399 nan 8.280 nan 0.000 0.517 202 L N 4.741 125.961 121.223 -0.004 0.000 2.384 202 L HA 0.103 4.444 4.340 0.001 0.000 0.258 202 L C -0.015 176.969 176.870 0.189 0.000 1.266 202 L CA 0.219 55.097 54.840 0.064 0.000 1.162 202 L CB -0.822 41.272 42.059 0.058 0.000 1.375 202 L HN 0.629 nan 8.230 nan 0.000 0.420 203 H N 3.161 122.265 119.070 0.055 0.000 2.768 203 H HA 0.329 4.886 4.556 0.001 0.000 0.219 203 H C 0.205 175.544 175.328 0.018 0.000 1.898 203 H CA -0.382 55.692 56.048 0.042 0.000 1.313 203 H CB 0.379 30.164 29.762 0.037 0.000 1.701 203 H HN 0.683 nan 8.280 nan 0.000 0.534 204 A N 2.840 125.734 122.820 0.123 0.000 2.350 204 A HA 0.485 4.805 4.320 0.001 0.000 0.324 204 A C -2.330 175.276 177.584 0.036 0.000 1.118 204 A CA -1.664 50.408 52.037 0.060 0.000 0.783 204 A CB 1.932 20.960 19.000 0.046 0.000 1.236 204 A HN 0.267 nan 8.150 nan 0.000 0.457 205 P HA 0.200 nan 4.420 nan 0.000 0.338 205 P C 0.925 178.224 177.300 -0.002 0.000 1.308 205 P CA 0.559 63.656 63.100 -0.006 0.000 0.753 205 P CB 0.178 31.861 31.700 -0.028 0.000 1.579 206 T N -4.356 110.190 114.554 -0.014 0.000 2.929 206 T HA -0.062 4.289 4.350 0.001 0.000 0.271 206 T C 1.999 176.690 174.700 -0.015 0.000 1.085 206 T CA 1.385 63.478 62.100 -0.012 0.000 1.125 206 T CB -1.716 67.137 68.868 -0.024 0.000 0.874 206 T HN 0.528 nan 8.240 nan 0.000 0.494 207 G N -0.029 108.758 108.800 -0.022 0.000 2.776 207 G HA2 0.086 4.047 3.960 0.001 0.000 0.209 207 G HA3 0.086 4.047 3.960 0.001 0.000 0.209 207 G C 1.463 176.356 174.900 -0.011 0.000 1.145 207 G CA 0.469 45.556 45.100 -0.021 0.000 0.791 207 G HN 0.535 nan 8.290 nan 0.000 0.530 208 S N -1.038 114.660 115.700 -0.002 0.000 2.599 208 S HA 0.389 4.859 4.470 0.001 0.000 0.236 208 S C 1.565 176.171 174.600 0.010 0.000 1.077 208 S CA 1.022 59.224 58.200 0.003 0.000 0.906 208 S CB 0.086 63.293 63.200 0.013 0.000 0.804 208 S HN 1.210 nan 8.310 nan 0.000 0.497 209 G N 2.154 110.964 108.800 0.018 0.000 2.303 209 G HA2 -0.207 3.754 3.960 0.001 0.000 0.260 209 G HA3 -0.207 3.754 3.960 0.001 0.000 0.260 209 G C 0.324 175.256 174.900 0.053 0.000 1.106 209 G CA 0.500 45.618 45.100 0.031 0.000 0.900 209 G HN 0.457 nan 8.290 nan 0.000 0.495 210 K N 0.177 120.610 120.400 0.054 0.000 2.281 210 K HA 0.063 4.383 4.320 0.001 0.000 0.203 210 K C 1.675 178.332 176.600 0.096 0.000 1.046 210 K CA 1.490 57.816 56.287 0.064 0.000 0.938 210 K CB 0.115 32.648 32.500 0.056 0.000 0.737 210 K HN 0.325 nan 8.250 nan 0.000 0.458 211 S N 0.051 115.826 115.700 0.125 0.000 2.457 211 S HA 0.215 4.686 4.470 0.001 0.000 0.237 211 S C -0.085 174.637 174.600 0.202 0.000 1.213 211 S CA -0.121 58.219 58.200 0.234 0.000 1.218 211 S CB 0.341 63.628 63.200 0.144 0.000 0.922 211 S HN 0.414 nan 8.310 nan 0.000 0.488 212 T N -1.275 113.401 114.554 0.203 0.000 3.853 212 T HA 0.056 4.406 4.350 0.001 0.000 0.249 212 T C 0.996 175.767 174.700 0.119 0.000 0.767 212 T CA -0.447 61.737 62.100 0.141 0.000 1.130 212 T CB -0.121 68.778 68.868 0.051 0.000 0.902 212 T HN 0.092 nan 8.240 nan 0.000 0.381 213 K N 1.503 121.945 120.400 0.070 0.000 2.211 213 K HA 0.424 4.744 4.320 0.001 0.000 0.201 213 K C 2.225 178.838 176.600 0.021 0.000 1.052 213 K CA 0.691 57.000 56.287 0.037 0.000 0.973 213 K CB -0.596 31.911 32.500 0.012 0.000 0.766 213 K HN 0.335 nan 8.250 nan 0.000 0.466 214 V N 2.188 122.124 119.914 0.037 0.000 2.515 214 V HA -0.121 4.000 4.120 0.001 0.000 0.250 214 V C -1.022 175.137 176.094 0.109 0.000 1.058 214 V CA 1.630 63.949 62.300 0.031 0.000 1.064 214 V CB -0.970 30.895 31.823 0.070 0.000 0.675 214 V HN 0.162 nan 8.190 nan 0.000 0.461 215 P HA 0.026 nan 4.420 nan 0.000 0.216 215 P C 1.686 179.066 177.300 0.134 0.000 1.156 215 P CA 1.546 64.716 63.100 0.117 0.000 0.855 215 P CB -0.155 31.522 31.700 -0.038 0.000 0.786 216 A N 0.069 122.954 122.820 0.109 0.000 2.084 216 A HA -0.141 4.179 4.320 0.001 0.000 0.221 216 A C 2.193 179.809 177.584 0.054 0.000 1.161 216 A CA 2.031 54.122 52.037 0.090 0.000 0.653 216 A CB -1.555 17.492 19.000 0.078 0.000 0.802 216 A HN 0.199 nan 8.150 nan 0.000 0.457 217 A N -1.114 121.707 122.820 0.002 0.000 1.840 217 A HA 0.021 4.341 4.320 0.001 0.000 0.214 217 A C 2.029 179.591 177.584 -0.036 0.000 1.198 217 A CA 1.407 53.389 52.037 -0.092 0.000 0.608 217 A CB -0.807 18.035 19.000 -0.264 0.000 0.839 217 A HN 0.523 nan 8.150 nan 0.000 0.443 218 Y N 0.153 120.492 120.300 0.065 0.000 2.224 218 Y HA -0.070 4.480 4.550 0.001 0.000 0.289 218 Y C 2.901 178.920 175.900 0.199 0.000 1.146 218 Y CA 0.779 58.963 58.100 0.141 0.000 1.182 218 Y CB -0.632 37.853 38.460 0.042 0.000 0.983 218 Y HN 0.326 nan 8.280 nan 0.000 0.524 219 A N 0.087 123.067 122.820 0.267 0.000 1.902 219 A HA -0.124 4.196 4.320 0.001 0.000 0.217 219 A C 2.469 180.122 177.584 0.116 0.000 1.181 219 A CA 1.740 53.882 52.037 0.176 0.000 0.623 219 A CB -1.199 17.877 19.000 0.126 0.000 0.818 219 A HN 0.395 nan 8.150 nan 0.000 0.443 220 A N -0.505 122.371 122.820 0.093 0.000 1.933 220 A HA -0.213 4.107 4.320 0.001 0.000 0.218 220 A C 1.983 179.585 177.584 0.031 0.000 1.175 220 A CA 1.592 53.657 52.037 0.047 0.000 0.628 220 A CB -0.570 18.448 19.000 0.029 0.000 0.814 220 A HN 0.654 nan 8.150 nan 0.000 0.444 221 Q N -1.516 118.329 119.800 0.075 0.000 2.515 221 Q HA 0.221 4.561 4.340 0.001 0.000 0.212 221 Q C 1.186 177.057 176.000 -0.214 0.000 0.970 221 Q CA 0.466 56.281 55.803 0.021 0.000 0.941 221 Q CB -0.083 28.795 28.738 0.233 0.000 0.998 221 Q HN 0.909 nan 8.270 nan 0.000 0.518 222 G N -0.546 108.167 108.800 -0.145 0.000 2.195 222 G HA2 -0.262 3.698 3.960 0.001 0.000 0.224 222 G HA3 -0.262 3.698 3.960 0.001 0.000 0.224 222 G C -0.391 174.380 174.900 -0.215 0.000 0.990 222 G CA -0.484 44.485 45.100 -0.218 0.000 0.639 222 G HN 0.282 nan 8.290 nan 0.000 0.514 223 Y N 2.005 122.348 120.300 0.072 0.000 2.319 223 Y HA 0.461 5.011 4.550 0.001 0.000 0.328 223 Y C 1.187 177.128 175.900 0.070 0.000 1.133 223 Y CA -0.195 57.947 58.100 0.069 0.000 1.265 223 Y CB 0.757 39.270 38.460 0.088 0.000 1.218 223 Y HN 0.243 nan 8.280 nan 0.000 0.508 224 K N 3.047 123.587 120.400 0.233 0.000 2.284 224 K HA 0.513 4.834 4.320 0.001 0.000 0.287 224 K C -0.686 176.071 176.600 0.262 0.000 1.081 224 K CA -0.718 55.691 56.287 0.204 0.000 0.910 224 K CB 0.534 33.114 32.500 0.134 0.000 1.088 224 K HN 0.442 nan 8.250 nan 0.000 0.478 225 V N 1.320 121.328 119.914 0.156 0.000 2.612 225 V HA 0.552 4.672 4.120 0.001 0.000 0.301 225 V C -0.732 175.214 176.094 -0.247 0.000 1.046 225 V CA -1.157 61.122 62.300 -0.035 0.000 0.946 225 V CB 1.301 33.057 31.823 -0.112 0.000 1.003 225 V HN 0.708 nan 8.190 nan 0.000 0.459 226 L N 5.306 126.191 121.223 -0.563 0.000 2.325 226 L HA 0.776 5.117 4.340 0.001 0.000 0.281 226 L C -0.605 175.909 176.870 -0.592 0.000 1.004 226 L CA -0.156 54.170 54.840 -0.858 0.000 0.823 226 L CB 1.652 42.860 42.059 -1.419 0.000 1.236 226 L HN 0.656 nan 8.230 nan 0.000 0.415 227 V N 6.540 126.117 119.914 -0.562 0.000 2.417 227 V HA 0.519 4.639 4.120 0.001 0.000 0.291 227 V C -0.205 175.628 176.094 -0.434 0.000 1.024 227 V CA -0.496 61.510 62.300 -0.490 0.000 0.861 227 V CB 1.643 33.089 31.823 -0.629 0.000 0.985 227 V HN 0.632 nan 8.190 nan 0.000 0.436 228 L N 5.129 126.068 121.223 -0.473 0.000 2.341 228 L HA 0.649 4.989 4.340 0.001 0.000 0.278 228 L C -0.479 175.970 176.870 -0.701 0.000 1.005 228 L CA -0.390 54.044 54.840 -0.678 0.000 0.818 228 L CB 1.940 43.394 42.059 -1.009 0.000 1.259 228 L HN 0.614 nan 8.230 nan 0.000 0.418 229 N N 1.878 120.227 118.700 -0.585 0.000 2.455 229 N HA 0.436 5.176 4.740 0.001 0.000 0.278 229 N C -2.236 173.172 175.510 -0.169 0.000 1.291 229 N CA -1.167 51.717 53.050 -0.276 0.000 0.780 229 N CB 2.410 40.841 38.487 -0.093 0.000 1.520 229 N HN 0.151 nan 8.380 nan 0.000 0.486 230 P HA -0.004 nan 4.420 nan 0.000 0.217 230 P C -0.589 176.724 177.300 0.021 0.000 1.150 230 P CA 1.276 64.438 63.100 0.102 0.000 0.832 230 P CB 0.364 32.103 31.700 0.066 0.000 0.787 231 S N -1.610 114.090 115.700 -0.000 0.000 2.541 231 S HA 0.466 4.936 4.470 0.001 0.000 0.280 231 S C -0.918 173.674 174.600 -0.012 0.000 1.112 231 S CA -0.620 57.576 58.200 -0.006 0.000 0.925 231 S CB 1.987 65.191 63.200 0.007 0.000 1.067 231 S HN -0.207 nan 8.310 nan 0.000 0.479 263 S N 2.128 117.860 115.700 0.054 0.000 2.451 263 S HA 0.568 5.038 4.470 0.001 0.000 0.301 263 S C -2.186 172.462 174.600 0.080 0.000 1.116 263 S CA -0.919 57.319 58.200 0.062 0.000 1.093 263 S CB 2.029 65.272 63.200 0.071 0.000 1.017 263 S HN 0.566 nan 8.310 nan 0.000 0.482 264 P HA 0.197 nan 4.420 nan 0.000 0.251 264 P C -0.640 176.730 177.300 0.117 0.000 1.624 264 P CA 0.509 63.666 63.100 0.095 0.000 0.907 264 P CB -0.594 31.153 31.700 0.079 0.000 1.867 265 I N -0.489 120.152 120.570 0.118 0.000 2.686 265 I HA 0.147 4.318 4.170 0.001 0.000 0.280 265 I C -1.520 174.640 176.117 0.072 0.000 1.322 265 I CA -0.083 61.254 61.300 0.061 0.000 1.107 265 I CB 1.568 39.614 38.000 0.077 0.000 1.366 265 I HN -0.249 nan 8.210 nan 0.000 0.443 266 T N 6.689 121.236 114.554 -0.012 0.000 2.779 266 T HA 0.507 4.857 4.350 0.001 0.000 0.280 266 T C -1.128 173.486 174.700 -0.143 0.000 0.987 266 T CA -0.142 61.970 62.100 0.021 0.000 0.966 266 T CB 0.770 69.702 68.868 0.106 0.000 0.933 266 T HN 0.281 nan 8.240 nan 0.000 0.442 267 Y N 1.589 121.853 120.300 -0.061 0.000 2.342 267 Y HA 0.599 5.149 4.550 0.001 0.000 0.338 267 Y C 0.820 176.661 175.900 -0.098 0.000 0.965 267 Y CA -0.216 57.828 58.100 -0.095 0.000 1.159 267 Y CB 1.752 40.173 38.460 -0.065 0.000 1.157 267 Y HN 0.658 nan 8.280 nan 0.000 0.486 268 S N 1.003 116.681 115.700 -0.037 0.000 3.255 268 S HA 0.729 5.200 4.470 0.001 0.000 0.305 268 S C -0.773 173.744 174.600 -0.138 0.000 1.067 268 S CA -0.417 57.745 58.200 -0.064 0.000 0.966 268 S CB 1.584 64.744 63.200 -0.068 0.000 1.366 268 S HN 0.484 nan 8.310 nan 0.000 0.717 269 T N 0.654 115.121 114.554 -0.146 0.000 2.906 269 T HA 0.498 4.849 4.350 0.001 0.000 0.295 269 T C -0.367 174.228 174.700 -0.175 0.000 1.075 269 T CA -0.303 61.691 62.100 -0.177 0.000 1.005 269 T CB 1.079 69.912 68.868 -0.059 0.000 1.136 269 T HN 0.519 nan 8.240 nan 0.000 0.498 270 Y N 1.289 121.564 120.300 -0.042 0.000 2.181 270 Y HA 0.019 4.570 4.550 0.001 0.000 0.288 270 Y C 2.573 178.481 175.900 0.013 0.000 1.146 270 Y CA 1.676 59.766 58.100 -0.016 0.000 1.164 270 Y CB -0.720 37.699 38.460 -0.068 0.000 0.982 270 Y HN 0.817 nan 8.280 nan 0.000 0.515 271 G N -0.237 108.632 108.800 0.116 0.000 2.440 271 G HA2 -0.330 3.630 3.960 0.001 0.000 0.218 271 G HA3 -0.330 3.630 3.960 0.001 0.000 0.218 271 G C 1.683 176.588 174.900 0.010 0.000 1.154 271 G CA 1.193 46.312 45.100 0.031 0.000 0.767 271 G HN 0.367 nan 8.290 nan 0.000 0.552 272 K N -0.539 119.879 120.400 0.029 0.000 2.148 272 K HA 0.003 4.323 4.320 0.001 0.000 0.204 272 K C 2.046 178.673 176.600 0.045 0.000 1.050 272 K CA 0.774 57.078 56.287 0.029 0.000 0.942 272 K CB -0.316 32.200 32.500 0.026 0.000 0.724 272 K HN 0.246 nan 8.250 nan 0.000 0.446 273 F N 0.805 120.700 119.950 -0.091 0.000 2.186 273 F HA -0.130 4.397 4.527 0.001 0.000 0.299 273 F C 1.412 177.132 175.800 -0.134 0.000 1.090 273 F CA 0.960 58.904 58.000 -0.093 0.000 1.307 273 F CB -0.026 38.918 39.000 -0.093 0.000 1.019 273 F HN -0.022 nan 8.300 nan 0.000 0.489 274 L N 0.316 121.353 121.223 -0.309 0.000 2.109 274 L HA -0.028 4.312 4.340 0.001 0.000 0.207 274 L C 2.757 179.334 176.870 -0.489 0.000 1.086 274 L CA 1.662 56.120 54.840 -0.636 0.000 0.760 274 L CB -2.240 39.126 42.059 -1.155 0.000 0.910 274 L HN 0.283 nan 8.230 nan 0.000 0.437 275 A N -0.283 122.408 122.820 -0.214 0.000 1.902 275 A HA -0.191 4.129 4.320 0.001 0.000 0.217 275 A C 1.731 179.303 177.584 -0.020 0.000 1.181 275 A CA 1.731 53.791 52.037 0.039 0.000 0.623 275 A CB -0.467 18.584 19.000 0.085 0.000 0.818 275 A HN 0.395 nan 8.150 nan 0.000 0.443 276 D N -1.169 119.172 120.400 -0.097 0.000 2.363 276 D HA 0.241 4.881 4.640 0.001 0.000 0.226 276 D C 1.350 177.552 176.300 -0.164 0.000 1.020 276 D CA 1.089 55.033 54.000 -0.094 0.000 0.892 276 D CB -0.123 40.636 40.800 -0.068 0.000 0.900 276 D HN 0.647 nan 8.370 nan 0.000 0.531 277 G N -0.266 108.392 108.800 -0.236 0.000 2.157 277 G HA2 -0.095 3.866 3.960 0.001 0.000 0.248 277 G HA3 -0.095 3.866 3.960 0.001 0.000 0.248 277 G C 0.853 175.519 174.900 -0.391 0.000 0.979 277 G CA 0.216 45.170 45.100 -0.244 0.000 0.650 277 G HN 0.880 nan 8.290 nan 0.000 0.529 278 G N -1.720 106.629 108.800 -0.752 0.000 2.466 278 G HA2 0.066 4.027 3.960 0.001 0.000 0.218 278 G HA3 0.066 4.027 3.960 0.001 0.000 0.218 278 G C 0.367 174.892 174.900 -0.624 0.000 1.237 278 G CA 0.162 44.575 45.100 -1.145 0.000 0.954 278 G HN 1.527 nan 8.290 nan 0.000 0.580 279 C N 0.753 119.995 119.300 -0.097 0.000 2.585 279 C HA 0.657 5.118 4.460 0.001 0.000 0.406 279 C C 1.316 176.341 174.990 0.058 0.000 1.312 279 C CA 0.650 59.775 59.018 0.178 0.000 1.924 279 C CB 0.542 28.409 27.740 0.213 0.000 2.578 279 C HN 1.033 nan 8.230 nan 0.000 0.580 280 S N 2.136 117.890 115.700 0.090 0.000 2.452 280 S HA 0.461 4.931 4.470 0.001 0.000 0.284 280 S C 0.637 175.240 174.600 0.005 0.000 1.171 280 S CA -0.355 57.857 58.200 0.019 0.000 1.064 280 S CB 0.453 63.653 63.200 0.001 0.000 0.967 280 S HN 1.051 nan 8.310 nan 0.000 0.484 281 G N 3.291 112.083 108.800 -0.014 0.000 2.515 281 G HA2 0.416 4.376 3.960 0.001 0.000 0.290 281 G HA3 0.416 4.376 3.960 0.001 0.000 0.290 281 G C 0.788 175.669 174.900 -0.032 0.000 0.795 281 G CA 0.118 45.205 45.100 -0.022 0.000 1.866 281 G HN 1.659 nan 8.290 nan 0.000 0.476 282 G N 0.298 109.079 108.800 -0.032 0.000 2.830 282 G HA2 0.351 4.312 3.960 0.001 0.000 0.298 282 G HA3 0.351 4.312 3.960 0.001 0.000 0.298 282 G C 0.369 175.202 174.900 -0.110 0.000 1.031 282 G CA 0.241 45.310 45.100 -0.051 0.000 1.179 282 G HN 1.838 nan 8.290 nan 0.000 0.527 283 A N 1.128 123.847 122.820 -0.169 0.000 2.004 283 A HA 0.634 4.955 4.320 0.001 0.000 0.175 283 A C -0.039 177.108 177.584 -0.728 0.000 1.902 283 A CA 0.892 52.653 52.037 -0.460 0.000 1.457 283 A CB 0.654 19.340 19.000 -0.524 0.000 1.593 283 A HN 1.417 nan 8.150 nan 0.000 0.363 284 Y N 0.038 120.344 120.300 0.011 0.000 2.504 284 Y HA 0.490 5.041 4.550 0.001 0.000 0.344 284 Y C -0.048 175.856 175.900 0.006 0.000 1.023 284 Y CA -0.835 57.266 58.100 0.002 0.000 1.020 284 Y CB 1.552 39.996 38.460 -0.027 0.000 1.282 284 Y HN 0.151 nan 8.280 nan 0.000 0.454 285 D N 0.656 121.167 120.400 0.186 0.000 2.338 285 D HA 0.153 4.794 4.640 0.001 0.000 0.208 285 D C -0.311 175.968 176.300 -0.035 0.000 0.997 285 D CA 0.860 54.925 54.000 0.108 0.000 0.880 285 D CB 0.783 41.722 40.800 0.232 0.000 0.980 285 D HN 0.145 nan 8.370 nan 0.000 0.509 286 I N 1.515 122.032 120.570 -0.087 0.000 2.465 286 I HA 0.378 4.549 4.170 0.001 0.000 0.291 286 I C -0.705 175.256 176.117 -0.260 0.000 1.014 286 I CA -0.672 60.449 61.300 -0.298 0.000 1.093 286 I CB 1.824 39.485 38.000 -0.564 0.000 1.267 286 I HN -0.084 nan 8.210 nan 0.000 0.431 287 I N 6.779 127.185 120.570 -0.274 0.000 2.468 287 I HA 0.427 4.597 4.170 0.001 0.000 0.285 287 I C -0.464 175.477 176.117 -0.294 0.000 1.039 287 I CA -0.416 60.704 61.300 -0.300 0.000 1.074 287 I CB 2.235 40.090 38.000 -0.240 0.000 1.228 287 I HN 0.329 nan 8.210 nan 0.000 0.436 288 I N 5.462 125.847 120.570 -0.309 0.000 2.339 288 I HA 0.277 4.447 4.170 0.001 0.000 0.290 288 I C -0.375 175.614 176.117 -0.215 0.000 0.994 288 I CA -0.422 60.739 61.300 -0.232 0.000 1.191 288 I CB 1.478 39.364 38.000 -0.190 0.000 1.343 288 I HN 0.550 nan 8.210 nan 0.000 0.458 289 C N 4.917 124.142 119.300 -0.124 0.000 2.168 289 C HA 0.239 4.700 4.460 0.001 0.000 0.333 289 C C 0.419 175.440 174.990 0.051 0.000 1.106 289 C CA -0.578 58.437 59.018 -0.006 0.000 1.574 289 C CB -0.958 26.836 27.740 0.091 0.000 2.055 289 C HN 0.590 nan 8.230 nan 0.000 0.473 290 D N 1.554 121.955 120.400 0.001 0.000 2.304 290 D HA 0.129 4.770 4.640 0.001 0.000 0.247 290 D C 0.488 176.854 176.300 0.110 0.000 1.089 290 D CA 0.431 54.456 54.000 0.041 0.000 0.910 290 D CB 0.593 41.392 40.800 -0.001 0.000 1.199 290 D HN 0.675 nan 8.370 nan 0.000 0.426 291 E N 1.037 121.301 120.200 0.108 0.000 2.320 291 E HA -0.237 4.113 4.350 0.001 0.000 0.234 291 E C 0.814 177.364 176.600 -0.084 0.000 1.183 291 E CA 0.385 56.821 56.400 0.060 0.000 0.713 291 E CB -1.977 27.731 29.700 0.013 0.000 1.226 291 E HN 0.589 nan 8.360 nan 0.000 0.382 292 C N -0.633 118.688 119.300 0.035 0.000 2.525 292 C HA -0.000 4.460 4.460 0.001 0.000 0.279 292 C C 1.944 176.916 174.990 -0.029 0.000 1.437 292 C CA 0.477 59.493 59.018 -0.003 0.000 1.704 292 C CB -1.135 26.641 27.740 0.059 0.000 1.672 292 C HN 0.676 nan 8.230 nan 0.000 0.582 293 H N -0.787 118.282 119.070 -0.002 0.000 2.575 293 H HA 0.204 4.761 4.556 0.001 0.000 0.267 293 H C 0.460 175.779 175.328 -0.016 0.000 0.966 293 H CA 0.287 56.332 56.048 -0.006 0.000 1.165 293 H CB -0.559 29.186 29.762 -0.029 0.000 1.433 293 H HN 0.406 nan 8.280 nan 0.000 0.544 294 S N 2.319 117.611 115.700 -0.679 0.000 2.515 294 S HA 0.060 4.530 4.470 0.001 0.000 0.285 294 S C 0.986 175.403 174.600 -0.305 0.000 1.265 294 S CA 0.473 58.397 58.200 -0.460 0.000 1.079 294 S CB 0.734 63.698 63.200 -0.393 0.000 0.877 294 S HN 0.657 nan 8.310 nan 0.000 0.493 295 T N -1.250 113.160 114.554 -0.240 0.000 3.248 295 T HA 0.243 4.593 4.350 0.001 0.000 0.271 295 T C -0.322 174.174 174.700 -0.341 0.000 1.005 295 T CA -0.880 61.001 62.100 -0.364 0.000 0.902 295 T CB -0.735 67.999 68.868 -0.225 0.000 1.102 295 T HN 0.615 nan 8.240 nan 0.000 0.548 296 D N 0.716 120.951 120.400 -0.275 0.000 2.283 296 D HA 0.623 5.263 4.640 0.001 0.000 0.248 296 D C 1.587 177.712 176.300 -0.292 0.000 1.072 296 D CA -0.456 53.411 54.000 -0.221 0.000 0.929 296 D CB 1.039 41.749 40.800 -0.150 0.000 1.182 296 D HN 0.054 nan 8.370 nan 0.000 0.433 297 A N 2.144 124.815 122.820 -0.247 0.000 1.882 297 A HA -0.313 4.007 4.320 0.001 0.000 0.220 297 A C 2.142 179.575 177.584 -0.252 0.000 1.253 297 A CA 2.744 54.628 52.037 -0.254 0.000 0.664 297 A CB -1.743 17.145 19.000 -0.185 0.000 0.838 297 A HN 0.731 nan 8.150 nan 0.000 0.460 298 T N -0.013 114.435 114.554 -0.176 0.000 2.685 298 T HA -0.168 4.183 4.350 0.001 0.000 0.268 298 T C 2.200 176.772 174.700 -0.212 0.000 1.034 298 T CA 1.855 63.880 62.100 -0.125 0.000 1.149 298 T CB -0.416 68.415 68.868 -0.062 0.000 0.860 298 T HN 0.520 nan 8.240 nan 0.000 0.449 299 S N 0.721 116.226 115.700 -0.325 0.000 2.368 299 S HA 0.061 4.531 4.470 0.001 0.000 0.224 299 S C 2.049 176.265 174.600 -0.640 0.000 1.029 299 S CA 0.751 58.570 58.200 -0.635 0.000 0.988 299 S CB -0.333 62.555 63.200 -0.521 0.000 0.838 299 S HN 0.414 nan 8.310 nan 0.000 0.462 300 I N 1.057 121.289 120.570 -0.564 0.000 2.142 300 I HA -0.173 3.997 4.170 0.001 0.000 0.240 300 I C 2.298 178.123 176.117 -0.486 0.000 1.078 300 I CA 0.838 61.707 61.300 -0.720 0.000 1.343 300 I CB -0.314 37.100 38.000 -0.977 0.000 1.046 300 I HN 0.222 nan 8.210 nan 0.000 0.405 301 L N 1.109 122.115 121.223 -0.363 0.000 2.042 301 L HA -0.110 4.230 4.340 0.001 0.000 0.210 301 L C 2.312 179.105 176.870 -0.129 0.000 1.076 301 L CA 2.239 56.940 54.840 -0.231 0.000 0.749 301 L CB -1.233 40.712 42.059 -0.190 0.000 0.893 301 L HN 0.219 nan 8.230 nan 0.000 0.432 302 G N -0.483 108.240 108.800 -0.128 0.000 2.422 302 G HA2 -0.217 3.743 3.960 0.001 0.000 0.218 302 G HA3 -0.217 3.743 3.960 0.001 0.000 0.218 302 G C 1.622 176.574 174.900 0.087 0.000 1.146 302 G CA 1.086 46.246 45.100 0.100 0.000 0.769 302 G HN 0.474 nan 8.290 nan 0.000 0.547 303 I N 1.128 121.619 120.570 -0.132 0.000 2.286 303 I HA -0.044 4.127 4.170 0.001 0.000 0.245 303 I C 3.083 179.267 176.117 0.111 0.000 1.104 303 I CA 0.911 62.206 61.300 -0.009 0.000 1.397 303 I CB -0.499 37.501 38.000 -0.001 0.000 1.072 303 I HN 0.243 nan 8.210 nan 0.000 0.417 304 G N 0.453 109.341 108.800 0.147 0.000 2.422 304 G HA2 -0.225 3.736 3.960 0.001 0.000 0.218 304 G HA3 -0.225 3.736 3.960 0.001 0.000 0.218 304 G C 1.652 176.619 174.900 0.111 0.000 1.146 304 G CA 1.417 46.609 45.100 0.154 0.000 0.769 304 G HN 0.281 nan 8.290 nan 0.000 0.547 305 T N 0.663 115.290 114.554 0.121 0.000 2.746 305 T HA -0.086 4.264 4.350 0.001 0.000 0.267 305 T C 2.526 177.375 174.700 0.247 0.000 1.039 305 T CA 1.131 63.327 62.100 0.161 0.000 1.142 305 T CB -0.204 68.776 68.868 0.188 0.000 0.866 305 T HN 0.064 nan 8.240 nan 0.000 0.444 306 V N 1.474 121.549 119.914 0.268 0.000 2.307 306 V HA -0.082 4.039 4.120 0.001 0.000 0.245 306 V C 2.461 178.621 176.094 0.109 0.000 1.045 306 V CA 1.426 63.816 62.300 0.149 0.000 1.024 306 V CB -0.595 31.190 31.823 -0.063 0.000 0.651 306 V HN 0.441 nan 8.190 nan 0.000 0.449 307 L N 0.019 121.301 121.223 0.098 0.000 2.191 307 L HA -0.196 4.145 4.340 0.001 0.000 0.212 307 L C 2.182 179.105 176.870 0.088 0.000 1.103 307 L CA 1.910 56.810 54.840 0.100 0.000 0.769 307 L CB -0.463 41.643 42.059 0.078 0.000 0.908 307 L HN 0.451 nan 8.230 nan 0.000 0.438 308 D N -0.866 119.578 120.400 0.075 0.000 2.216 308 D HA -0.130 4.511 4.640 0.001 0.000 0.208 308 D C 2.098 178.402 176.300 0.008 0.000 0.960 308 D CA 0.877 54.904 54.000 0.044 0.000 0.861 308 D CB 0.303 41.131 40.800 0.046 0.000 0.985 308 D HN 0.268 nan 8.370 nan 0.000 0.493 309 Q N -0.364 119.451 119.800 0.024 0.000 2.392 309 Q HA 0.316 4.657 4.340 0.001 0.000 0.219 309 Q C 2.045 178.011 176.000 -0.057 0.000 0.895 309 Q CA 0.378 56.178 55.803 -0.006 0.000 0.929 309 Q CB 0.411 29.172 28.738 0.038 0.000 1.077 309 Q HN 0.218 nan 8.270 nan 0.000 0.532 310 A N 2.308 125.097 122.820 -0.051 0.000 1.873 310 A HA -0.371 3.949 4.320 0.001 0.000 0.219 310 A C 1.974 179.330 177.584 -0.379 0.000 1.269 310 A CA 2.207 54.176 52.037 -0.114 0.000 0.671 310 A CB -0.781 18.244 19.000 0.042 0.000 0.842 310 A HN 0.459 nan 8.150 nan 0.000 0.460 311 E N -1.497 118.177 120.200 -0.877 0.000 2.023 311 E HA -0.180 4.170 4.350 0.001 0.000 0.196 311 E C 2.049 178.412 176.600 -0.396 0.000 1.003 311 E CA 1.824 57.632 56.400 -0.986 0.000 0.809 311 E CB -0.243 28.775 29.700 -1.137 0.000 0.755 311 E HN 0.602 nan 8.360 nan 0.000 0.449 312 T N 0.180 114.572 114.554 -0.269 0.000 2.929 312 T HA -0.072 4.278 4.350 0.001 0.000 0.271 312 T C 1.302 175.943 174.700 -0.098 0.000 1.085 312 T CA 0.997 63.011 62.100 -0.143 0.000 1.125 312 T CB -0.070 68.737 68.868 -0.101 0.000 0.874 312 T HN 0.246 nan 8.240 nan 0.000 0.494 313 A N 0.232 122.996 122.820 -0.094 0.000 2.415 313 A HA 0.599 4.920 4.320 0.001 0.000 0.248 313 A C 1.789 179.353 177.584 -0.034 0.000 1.299 313 A CA 0.404 52.416 52.037 -0.041 0.000 0.899 313 A CB -0.714 18.287 19.000 0.003 0.000 0.997 313 A HN 0.591 nan 8.150 nan 0.000 0.506 314 G N -1.651 107.110 108.800 -0.064 0.000 2.176 314 G HA2 0.046 4.006 3.960 0.001 0.000 0.253 314 G HA3 0.046 4.006 3.960 0.001 0.000 0.253 314 G C 0.517 175.417 174.900 0.001 0.000 0.979 314 G CA 0.218 45.299 45.100 -0.032 0.000 0.641 314 G HN 1.667 nan 8.290 nan 0.000 0.530 315 A N -0.167 122.646 122.820 -0.012 0.000 2.425 315 A HA 0.706 5.026 4.320 0.001 0.000 0.249 315 A C 1.311 179.042 177.584 0.244 0.000 1.084 315 A CA 0.864 52.956 52.037 0.093 0.000 0.781 315 A CB 0.277 19.353 19.000 0.127 0.000 1.019 315 A HN 0.465 nan 8.150 nan 0.000 0.490 316 R N 0.500 121.130 120.500 0.218 0.000 2.123 316 R HA 0.224 4.565 4.340 0.001 0.000 0.209 316 R C -0.378 175.969 176.300 0.077 0.000 1.078 316 R CA 0.294 56.523 56.100 0.214 0.000 1.028 316 R CB 0.024 30.353 30.300 0.049 0.000 0.939 316 R HN 0.577 nan 8.270 nan 0.000 0.463 317 L N 0.590 121.756 121.223 -0.096 0.000 2.408 317 L HA 0.443 4.784 4.340 0.001 0.000 0.268 317 L C -1.381 175.327 176.870 -0.270 0.000 0.986 317 L CA -0.760 53.888 54.840 -0.320 0.000 0.820 317 L CB 2.484 44.318 42.059 -0.374 0.000 1.303 317 L HN -0.299 nan 8.230 nan 0.000 0.411 318 V N 5.484 125.187 119.914 -0.352 0.000 2.378 318 V HA 0.488 4.608 4.120 0.001 0.000 0.288 318 V C -0.626 175.288 176.094 -0.301 0.000 1.016 318 V CA -0.607 61.550 62.300 -0.237 0.000 0.840 318 V CB 1.794 33.545 31.823 -0.120 0.000 0.994 318 V HN 0.605 nan 8.190 nan 0.000 0.431 319 V N 7.449 127.203 119.914 -0.266 0.000 2.370 319 V HA 0.571 4.691 4.120 0.001 0.000 0.283 319 V C -0.730 175.250 176.094 -0.190 0.000 1.023 319 V CA -0.531 61.625 62.300 -0.240 0.000 0.857 319 V CB 1.483 33.208 31.823 -0.164 0.000 0.985 319 V HN 0.628 nan 8.190 nan 0.000 0.443 320 L N 7.437 128.516 121.223 -0.240 0.000 2.282 320 L HA 0.644 4.984 4.340 0.001 0.000 0.287 320 L C 0.728 177.628 176.870 0.050 0.000 1.075 320 L CA 0.142 54.914 54.840 -0.114 0.000 0.839 320 L CB 0.330 42.280 42.059 -0.181 0.000 1.219 320 L HN 0.892 nan 8.230 nan 0.000 0.434 321 A N 2.698 125.561 122.820 0.070 0.000 2.290 321 A HA 0.759 5.080 4.320 0.001 0.000 0.310 321 A C 0.113 177.791 177.584 0.157 0.000 1.202 321 A CA -0.324 51.790 52.037 0.128 0.000 0.837 321 A CB 0.908 19.947 19.000 0.065 0.000 1.139 321 A HN 0.561 nan 8.150 nan 0.000 0.509 322 T N 0.720 115.375 114.554 0.169 0.000 3.105 322 T HA 0.493 4.843 4.350 0.001 0.000 0.321 322 T C 0.530 175.241 174.700 0.019 0.000 1.135 322 T CA 0.322 62.485 62.100 0.105 0.000 1.053 322 T CB 1.193 70.085 68.868 0.040 0.000 1.133 322 T HN 1.311 nan 8.240 nan 0.000 0.463 323 A N 3.010 125.833 122.820 0.005 0.000 2.167 323 A HA 0.334 4.655 4.320 0.001 0.000 0.214 323 A C 1.271 178.780 177.584 -0.125 0.000 1.151 323 A CA 0.902 52.910 52.037 -0.047 0.000 0.735 323 A CB -0.019 18.959 19.000 -0.038 0.000 0.802 323 A HN 0.756 nan 8.150 nan 0.000 0.467 324 T N 0.984 115.414 114.554 -0.207 0.000 3.209 324 T HA 0.475 4.825 4.350 0.001 0.000 0.366 324 T C -3.034 171.518 174.700 -0.248 0.000 1.293 324 T CA -1.657 60.296 62.100 -0.246 0.000 1.417 324 T CB 0.416 69.083 68.868 -0.334 0.000 1.013 324 T HN -0.014 nan 8.240 nan 0.000 0.572 325 P HA 0.252 nan 4.420 nan 0.000 0.272 325 P C -2.700 174.494 177.300 -0.176 0.000 1.248 325 P CA -1.059 61.815 63.100 -0.376 0.000 0.799 325 P CB -0.124 31.364 31.700 -0.354 0.000 0.997 326 P HA 0.133 nan 4.420 nan 0.000 0.271 326 P C 0.587 177.863 177.300 -0.040 0.000 1.220 326 P CA 1.101 64.175 63.100 -0.044 0.000 0.768 326 P CB 0.029 31.724 31.700 -0.008 0.000 0.848 327 G N 1.650 110.428 108.800 -0.035 0.000 2.143 327 G HA2 -0.223 3.737 3.960 0.001 0.000 0.248 327 G HA3 -0.223 3.737 3.960 0.001 0.000 0.248 327 G C 0.335 175.209 174.900 -0.044 0.000 0.991 327 G CA 0.195 45.275 45.100 -0.033 0.000 0.689 327 G HN 0.728 nan 8.290 nan 0.000 0.522 328 S N -0.741 114.922 115.700 -0.062 0.000 2.578 328 S HA 0.840 5.310 4.470 0.001 0.000 0.283 328 S C 0.707 175.260 174.600 -0.077 0.000 1.195 328 S CA 0.293 58.449 58.200 -0.073 0.000 1.050 328 S CB 1.845 64.984 63.200 -0.101 0.000 1.012 328 S HN 1.660 nan 8.310 nan 0.000 0.511 329 V N 1.595 121.465 119.914 -0.074 0.000 3.344 329 V HA 0.678 4.799 4.120 0.001 0.000 0.301 329 V C -0.011 176.028 176.094 -0.091 0.000 1.286 329 V CA -0.969 61.283 62.300 -0.081 0.000 1.028 329 V CB 0.060 31.841 31.823 -0.070 0.000 1.223 329 V HN 0.822 nan 8.190 nan 0.000 0.478 330 T N 2.478 116.972 114.554 -0.101 0.000 2.849 330 T HA 0.288 4.639 4.350 0.001 0.000 0.289 330 T C 0.250 174.902 174.700 -0.079 0.000 1.010 330 T CA 0.488 62.520 62.100 -0.112 0.000 1.161 330 T CB -0.224 68.557 68.868 -0.144 0.000 0.989 330 T HN 1.474 nan 8.240 nan 0.000 0.523 331 V N 1.400 121.273 119.914 -0.067 0.000 2.843 331 V HA 0.310 4.430 4.120 0.001 0.000 0.305 331 V C 0.797 176.882 176.094 -0.014 0.000 1.065 331 V CA -0.886 61.387 62.300 -0.044 0.000 1.116 331 V CB 1.144 32.938 31.823 -0.049 0.000 0.968 331 V HN 0.874 nan 8.190 nan 0.000 0.487 332 S N 2.700 118.383 115.700 -0.029 0.000 2.465 332 S HA 0.135 4.605 4.470 0.001 0.000 0.307 332 S C -0.172 174.415 174.600 -0.021 0.000 1.187 332 S CA -0.025 58.168 58.200 -0.013 0.000 1.141 332 S CB -1.283 61.900 63.200 -0.028 0.000 1.108 332 S HN 1.023 nan 8.310 nan 0.000 0.525 333 H N 5.254 124.315 119.070 -0.016 0.000 2.673 333 H HA 0.391 4.948 4.556 0.001 0.000 0.293 333 H C -2.265 173.069 175.328 0.010 0.000 1.065 333 H CA -1.949 54.095 56.048 -0.007 0.000 1.236 333 H CB 0.878 30.633 29.762 -0.013 0.000 1.389 333 H HN 0.434 nan 8.280 nan 0.000 0.481 334 P HA 0.213 nan 4.420 nan 0.000 0.214 334 P C -0.279 177.110 177.300 0.148 0.000 1.826 334 P CA 0.157 63.315 63.100 0.097 0.000 0.977 334 P CB 0.302 32.015 31.700 0.022 0.000 1.930 335 N N -0.469 118.355 118.700 0.207 0.000 2.482 335 N HA -0.013 4.727 4.740 0.001 0.000 0.323 335 N C -0.489 175.077 175.510 0.094 0.000 0.737 335 N CA 0.111 53.251 53.050 0.150 0.000 0.805 335 N CB 0.072 38.663 38.487 0.173 0.000 2.448 335 N HN -0.104 nan 8.380 nan 0.000 1.180 336 I N 3.115 123.716 120.570 0.052 0.000 2.347 336 I HA 0.152 4.323 4.170 0.001 0.000 0.294 336 I C -0.192 175.961 176.117 0.060 0.000 1.090 336 I CA 0.140 61.424 61.300 -0.026 0.000 1.314 336 I CB 0.186 38.058 38.000 -0.213 0.000 1.423 336 I HN 0.174 nan 8.210 nan 0.000 0.503 337 E N 6.112 126.356 120.200 0.074 0.000 1.795 337 E HA 0.071 4.422 4.350 0.001 0.000 0.261 337 E C -0.261 176.411 176.600 0.121 0.000 1.238 337 E CA 0.007 56.458 56.400 0.085 0.000 1.001 337 E CB 0.009 29.748 29.700 0.064 0.000 1.065 337 E HN 0.468 nan 8.360 nan 0.000 0.418 338 E N 1.693 121.994 120.200 0.168 0.000 2.289 338 E HA 0.273 4.624 4.350 0.001 0.000 0.278 338 E C -0.733 175.996 176.600 0.216 0.000 1.032 338 E CA -0.331 56.239 56.400 0.283 0.000 0.854 338 E CB 1.739 31.663 29.700 0.374 0.000 1.046 338 E HN 0.124 nan 8.360 nan 0.000 0.409 339 V N 1.992 121.975 119.914 0.115 0.000 2.876 339 V HA 0.683 4.803 4.120 0.001 0.000 0.312 339 V C -0.820 174.963 176.094 -0.518 0.000 1.085 339 V CA -0.622 61.624 62.300 -0.089 0.000 0.945 339 V CB 1.845 33.607 31.823 -0.102 0.000 1.017 339 V HN 0.810 nan 8.190 nan 0.000 0.428 340 A N 5.057 127.528 122.820 -0.582 0.000 2.332 340 A HA 0.699 5.020 4.320 0.001 0.000 0.258 340 A C -0.493 176.730 177.584 -0.602 0.000 1.087 340 A CA -0.313 51.133 52.037 -0.984 0.000 0.802 340 A CB 0.643 19.398 19.000 -0.409 0.000 1.042 340 A HN 1.162 nan 8.150 nan 0.000 0.489 341 L N 1.356 122.258 121.223 -0.535 0.000 2.357 341 L HA 0.576 4.917 4.340 0.001 0.000 0.273 341 L C 0.458 177.241 176.870 -0.146 0.000 1.080 341 L CA 0.149 54.827 54.840 -0.269 0.000 0.803 341 L CB 1.589 43.544 42.059 -0.173 0.000 1.174 341 L HN 0.820 nan 8.230 nan 0.000 0.443 342 S N 0.634 116.275 115.700 -0.097 0.000 2.607 342 S HA 0.261 4.732 4.470 0.001 0.000 0.303 342 S C 0.150 174.735 174.600 -0.025 0.000 1.086 342 S CA -0.500 57.669 58.200 -0.053 0.000 0.995 342 S CB 1.539 64.708 63.200 -0.053 0.000 1.084 342 S HN 0.626 nan 8.310 nan 0.000 0.507 343 T N 2.078 116.628 114.554 -0.007 0.000 3.667 343 T HA 0.231 4.582 4.350 0.001 0.000 0.240 343 T C 0.204 174.905 174.700 0.001 0.000 0.919 343 T CA -0.072 62.032 62.100 0.008 0.000 0.928 343 T CB -1.829 67.048 68.868 0.015 0.000 1.151 343 T HN 0.817 nan 8.240 nan 0.000 0.644 344 T N -0.826 113.722 114.554 -0.010 0.000 2.821 344 T HA 0.727 5.078 4.350 0.001 0.000 0.307 344 T C 0.104 174.793 174.700 -0.017 0.000 1.034 344 T CA -0.484 61.608 62.100 -0.014 0.000 0.953 344 T CB 1.193 70.047 68.868 -0.023 0.000 0.968 344 T HN 0.450 nan 8.240 nan 0.000 0.462 345 G N 1.806 110.601 108.800 -0.009 0.000 2.352 345 G HA2 0.321 4.282 3.960 0.001 0.000 0.305 345 G HA3 0.321 4.282 3.960 0.001 0.000 0.305 345 G C -0.659 174.240 174.900 -0.001 0.000 1.537 345 G CA -0.736 44.356 45.100 -0.012 0.000 0.959 345 G HN 0.485 nan 8.290 nan 0.000 0.668 346 E N -0.013 120.185 120.200 -0.004 0.000 2.437 346 E HA 0.297 4.648 4.350 0.001 0.000 0.195 346 E C 0.602 177.207 176.600 0.008 0.000 1.029 346 E CA -0.234 56.168 56.400 0.002 0.000 0.948 346 E CB -0.029 29.669 29.700 -0.002 0.000 1.082 346 E HN 0.303 nan 8.360 nan 0.000 0.456 347 I N 2.443 123.021 120.570 0.013 0.000 2.697 347 I HA 0.295 4.466 4.170 0.001 0.000 0.279 347 I C -2.435 173.726 176.117 0.074 0.000 1.171 347 I CA -2.672 58.645 61.300 0.029 0.000 1.135 347 I CB 0.866 38.866 38.000 -0.001 0.000 1.445 347 I HN -0.127 nan 8.210 nan 0.000 0.541 348 P HA 0.035 nan 4.420 nan 0.000 0.264 348 P C -0.548 176.850 177.300 0.162 0.000 1.229 348 P CA 0.286 63.440 63.100 0.091 0.000 0.780 348 P CB -0.088 31.635 31.700 0.038 0.000 0.808 349 F N 5.873 125.844 119.950 0.034 0.000 2.325 349 F HA 0.346 4.874 4.527 0.001 0.000 0.369 349 F C -0.464 175.473 175.800 0.228 0.000 1.095 349 F CA -0.722 57.342 58.000 0.107 0.000 1.082 349 F CB -0.129 38.951 39.000 0.134 0.000 1.289 349 F HN 0.278 nan 8.300 nan 0.000 0.462 350 Y N 4.005 124.150 120.300 -0.258 0.000 2.944 350 Y HA -0.113 4.438 4.550 0.001 0.000 0.136 350 Y C 1.375 177.240 175.900 -0.058 0.000 1.830 350 Y CA 0.709 58.682 58.100 -0.211 0.000 0.957 350 Y CB -1.071 37.185 38.460 -0.342 0.000 1.558 350 Y HN 1.016 nan 8.280 nan 0.000 0.345 351 G N 0.010 108.831 108.800 0.036 0.000 2.494 351 G HA2 -0.418 3.543 3.960 0.001 0.000 0.252 351 G HA3 -0.418 3.543 3.960 0.001 0.000 0.252 351 G C 1.087 176.025 174.900 0.064 0.000 1.025 351 G CA 1.426 46.555 45.100 0.049 0.000 0.638 351 G HN 0.558 nan 8.290 nan 0.000 0.544 352 K N -0.067 120.393 120.400 0.099 0.000 3.283 352 K HA 0.831 5.151 4.320 0.001 0.000 0.249 352 K C 0.286 176.947 176.600 0.101 0.000 1.008 352 K CA -0.061 56.282 56.287 0.094 0.000 1.687 352 K CB 0.727 33.293 32.500 0.109 0.000 2.788 352 K HN 1.058 nan 8.250 nan 0.000 0.849 353 A N 0.330 123.214 122.820 0.106 0.000 2.597 353 A HA 0.551 4.872 4.320 0.001 0.000 0.292 353 A C -1.638 175.976 177.584 0.050 0.000 1.057 353 A CA -0.743 51.346 52.037 0.087 0.000 0.674 353 A CB 0.751 19.777 19.000 0.043 0.000 1.278 353 A HN 0.466 nan 8.150 nan 0.000 0.416 354 I N 0.995 121.576 120.570 0.018 0.000 2.530 354 I HA 0.482 4.653 4.170 0.001 0.000 0.297 354 I C -2.601 173.478 176.117 -0.063 0.000 1.011 354 I CA -2.393 58.872 61.300 -0.059 0.000 1.107 354 I CB 2.771 40.691 38.000 -0.132 0.000 1.285 354 I HN 0.302 nan 8.210 nan 0.000 0.436 355 P HA 0.211 nan 4.420 nan 0.000 0.297 355 P C 0.775 178.020 177.300 -0.091 0.000 1.342 355 P CA -0.574 62.483 63.100 -0.073 0.000 0.801 355 P CB 0.707 32.363 31.700 -0.073 0.000 0.920 356 L N 1.935 123.114 121.223 -0.073 0.000 2.549 356 L HA -0.080 4.260 4.340 0.001 0.000 0.230 356 L C 1.209 178.030 176.870 -0.082 0.000 1.162 356 L CA 1.159 55.951 54.840 -0.081 0.000 0.834 356 L CB -0.817 41.208 42.059 -0.056 0.000 0.947 356 L HN 0.247 nan 8.230 nan 0.000 0.452 357 E N 1.623 121.780 120.200 -0.073 0.000 2.427 357 E HA -0.100 4.251 4.350 0.001 0.000 0.196 357 E C 2.008 178.556 176.600 -0.088 0.000 1.028 357 E CA 1.350 57.713 56.400 -0.062 0.000 0.864 357 E CB -0.299 29.374 29.700 -0.045 0.000 0.813 357 E HN 0.644 nan 8.360 nan 0.000 0.514 358 V N -0.419 119.414 119.914 -0.134 0.000 2.725 358 V HA 0.016 4.137 4.120 0.001 0.000 0.247 358 V C 2.282 178.151 176.094 -0.375 0.000 1.058 358 V CA 0.755 62.936 62.300 -0.199 0.000 1.080 358 V CB -0.709 30.995 31.823 -0.199 0.000 0.713 358 V HN 0.320 nan 8.190 nan 0.000 0.465 359 I N -2.298 118.079 120.570 -0.322 0.000 3.462 359 I HA 0.389 4.559 4.170 0.001 0.000 0.290 359 I C 1.168 177.187 176.117 -0.164 0.000 1.236 359 I CA 0.023 61.095 61.300 -0.379 0.000 1.418 359 I CB -0.078 37.770 38.000 -0.252 0.000 1.102 359 I HN 0.070 nan 8.210 nan 0.000 0.441 360 K N 3.021 123.367 120.400 -0.091 0.000 2.310 360 K HA 0.558 4.879 4.320 0.001 0.000 0.290 360 K C -0.089 176.526 176.600 0.026 0.000 1.077 360 K CA 0.653 56.930 56.287 -0.017 0.000 0.922 360 K CB 0.069 32.557 32.500 -0.020 0.000 1.057 360 K HN 0.568 nan 8.250 nan 0.000 0.479 361 G N 2.270 111.116 108.800 0.076 0.000 3.069 361 G HA2 0.398 4.358 3.960 0.001 0.000 0.686 361 G HA3 0.398 4.358 3.960 0.001 0.000 0.686 361 G C 0.069 175.085 174.900 0.194 0.000 1.161 361 G CA -0.161 44.997 45.100 0.096 0.000 0.804 361 G HN 1.170 nan 8.290 nan 0.000 0.608 362 G N 0.828 109.696 108.800 0.112 0.000 2.829 362 G HA2 0.162 4.122 3.960 0.001 0.000 0.628 362 G HA3 0.162 4.122 3.960 0.001 0.000 0.628 362 G C 0.024 174.906 174.900 -0.030 0.000 1.412 362 G CA 0.212 45.334 45.100 0.037 0.000 0.864 362 G HN 1.313 nan 8.290 nan 0.000 0.544 363 R N 0.380 120.756 120.500 -0.207 0.000 2.410 363 R HA 0.661 5.001 4.340 0.001 0.000 0.288 363 R C -0.126 175.944 176.300 -0.384 0.000 1.051 363 R CA -0.341 55.697 56.100 -0.104 0.000 1.021 363 R CB 0.910 31.171 30.300 -0.066 0.000 1.032 363 R HN 0.741 nan 8.270 nan 0.000 0.481 364 H N -0.105 119.162 119.070 0.328 0.000 2.990 364 H HA 0.480 5.037 4.556 0.001 0.000 0.343 364 H C -1.601 173.448 175.328 -0.464 0.000 1.270 364 H CA -0.862 55.207 56.048 0.035 0.000 1.118 364 H CB 1.667 31.397 29.762 -0.054 0.000 1.861 364 H HN 0.231 nan 8.280 nan 0.000 0.544 365 L N 1.894 122.814 121.223 -0.504 0.000 2.482 365 L HA 0.550 4.891 4.340 0.001 0.000 0.269 365 L C -1.804 174.761 176.870 -0.509 0.000 0.967 365 L CA -0.214 54.136 54.840 -0.816 0.000 0.851 365 L CB 0.974 42.249 42.059 -1.306 0.000 1.242 365 L HN 0.590 nan 8.230 nan 0.000 0.404 366 I N 4.865 125.176 120.570 -0.431 0.000 2.441 366 I HA 0.417 4.588 4.170 0.001 0.000 0.295 366 I C -1.009 175.002 176.117 -0.178 0.000 0.994 366 I CA -0.290 60.852 61.300 -0.264 0.000 1.144 366 I CB 1.542 39.392 38.000 -0.250 0.000 1.314 366 I HN 0.424 nan 8.210 nan 0.000 0.445 367 F N 4.905 124.920 119.950 0.108 0.000 2.388 367 F HA 0.433 4.961 4.527 0.001 0.000 0.358 367 F C 0.063 176.023 175.800 0.266 0.000 1.122 367 F CA -0.458 57.631 58.000 0.148 0.000 1.056 367 F CB 1.105 40.166 39.000 0.102 0.000 1.155 367 F HN 0.363 nan 8.300 nan 0.000 0.461 368 C N 1.965 121.536 119.300 0.452 0.000 2.486 368 C HA 0.288 4.749 4.460 0.001 0.000 0.348 368 C C 1.576 176.717 174.990 0.252 0.000 1.203 368 C CA -0.436 58.792 59.018 0.351 0.000 1.911 368 C CB 1.253 29.170 27.740 0.294 0.000 2.340 368 C HN 0.972 nan 8.230 nan 0.000 0.511 369 H N -0.372 118.851 119.070 0.255 0.000 2.535 369 H HA 0.218 4.775 4.556 0.001 0.000 0.273 369 H C 0.709 176.132 175.328 0.158 0.000 0.983 369 H CA 0.858 57.005 56.048 0.165 0.000 1.238 369 H CB 0.123 29.960 29.762 0.125 0.000 1.412 369 H HN 0.427 nan 8.280 nan 0.000 0.562 370 S N -0.853 114.720 115.700 -0.212 0.000 2.599 370 S HA 0.313 4.784 4.470 0.001 0.000 0.294 370 S C 0.999 175.588 174.600 -0.018 0.000 1.094 370 S CA -0.621 57.551 58.200 -0.046 0.000 0.931 370 S CB 1.814 64.941 63.200 -0.122 0.000 1.093 370 S HN 0.446 nan 8.310 nan 0.000 0.488 371 K N 2.778 123.132 120.400 -0.078 0.000 1.985 371 K HA -0.012 4.308 4.320 0.001 0.000 0.210 371 K C 1.848 178.277 176.600 -0.285 0.000 1.047 371 K CA 1.901 57.959 56.287 -0.381 0.000 0.932 371 K CB -0.360 31.770 32.500 -0.616 0.000 0.716 371 K HN 0.568 nan 8.250 nan 0.000 0.439 372 K N -0.047 120.242 120.400 -0.185 0.000 2.362 372 K HA -0.141 4.180 4.320 0.001 0.000 0.200 372 K C 1.713 178.276 176.600 -0.062 0.000 1.046 372 K CA 1.145 57.370 56.287 -0.104 0.000 0.952 372 K CB 0.096 32.552 32.500 -0.072 0.000 0.753 372 K HN 0.017 nan 8.250 nan 0.000 0.466 373 K N 0.005 120.354 120.400 -0.085 0.000 2.137 373 K HA 0.040 4.361 4.320 0.001 0.000 0.202 373 K C 1.707 178.316 176.600 0.014 0.000 1.052 373 K CA 0.936 57.157 56.287 -0.110 0.000 0.961 373 K CB -0.137 32.188 32.500 -0.292 0.000 0.741 373 K HN 0.157 nan 8.250 nan 0.000 0.452 374 C N 0.983 120.348 119.300 0.108 0.000 2.466 374 C HA -0.032 4.428 4.460 0.001 0.000 0.278 374 C C 2.021 177.135 174.990 0.206 0.000 1.288 374 C CA 0.535 59.685 59.018 0.219 0.000 1.722 374 C CB -0.605 27.391 27.740 0.426 0.000 2.017 374 C HN 0.532 nan 8.230 nan 0.000 0.488 375 D N 0.869 121.396 120.400 0.212 0.000 2.087 375 D HA -0.135 4.506 4.640 0.001 0.000 0.192 375 D C 2.080 178.431 176.300 0.085 0.000 0.993 375 D CA 1.426 55.523 54.000 0.161 0.000 0.828 375 D CB -0.475 40.379 40.800 0.091 0.000 0.968 375 D HN 0.599 nan 8.370 nan 0.000 0.448 376 E N 0.408 120.636 120.200 0.047 0.000 2.077 376 E HA -0.127 4.224 4.350 0.001 0.000 0.193 376 E C 2.300 178.921 176.600 0.036 0.000 0.989 376 E CA 0.226 56.641 56.400 0.026 0.000 0.800 376 E CB -0.055 29.643 29.700 -0.003 0.000 0.746 376 E HN 0.216 nan 8.360 nan 0.000 0.452 377 L N 0.650 121.906 121.223 0.055 0.000 1.994 377 L HA -0.170 4.171 4.340 0.001 0.000 0.208 377 L C 2.441 179.344 176.870 0.056 0.000 1.071 377 L CA 1.432 56.316 54.840 0.074 0.000 0.745 377 L CB -0.464 41.678 42.059 0.139 0.000 0.892 377 L HN 0.150 nan 8.230 nan 0.000 0.431 378 A N -0.408 122.448 122.820 0.060 0.000 2.024 378 A HA -0.188 4.132 4.320 0.001 0.000 0.220 378 A C 2.359 179.962 177.584 0.032 0.000 1.164 378 A CA 1.705 53.766 52.037 0.040 0.000 0.643 378 A CB -0.589 18.438 19.000 0.045 0.000 0.806 378 A HN 0.587 nan 8.150 nan 0.000 0.451 379 A N -0.418 122.424 122.820 0.036 0.000 1.872 379 A HA -0.075 4.245 4.320 0.001 0.000 0.214 379 A C 2.113 179.709 177.584 0.019 0.000 1.187 379 A CA 1.721 53.775 52.037 0.027 0.000 0.614 379 A CB -0.400 18.617 19.000 0.028 0.000 0.826 379 A HN 0.490 nan 8.150 nan 0.000 0.442 380 K N -0.896 119.516 120.400 0.020 0.000 2.147 380 K HA -0.101 4.219 4.320 0.001 0.000 0.205 380 K C 1.731 178.337 176.600 0.010 0.000 1.049 380 K CA 1.034 57.330 56.287 0.014 0.000 0.936 380 K CB -0.221 32.289 32.500 0.016 0.000 0.722 380 K HN 0.292 nan 8.250 nan 0.000 0.446 381 L N 0.308 121.538 121.223 0.010 0.000 2.005 381 L HA -0.166 4.175 4.340 0.001 0.000 0.207 381 L C 2.204 179.075 176.870 0.003 0.000 1.072 381 L CA 1.277 56.118 54.840 0.001 0.000 0.744 381 L CB -0.761 41.296 42.059 -0.004 0.000 0.895 381 L HN -0.035 nan 8.230 nan 0.000 0.433 382 V N -0.213 119.706 119.914 0.009 0.000 2.469 382 V HA -0.282 3.839 4.120 0.001 0.000 0.251 382 V C 2.457 178.556 176.094 0.007 0.000 1.064 382 V CA 1.540 63.846 62.300 0.009 0.000 1.066 382 V CB -1.158 30.672 31.823 0.013 0.000 0.667 382 V HN 0.506 nan 8.190 nan 0.000 0.461 383 A N -1.211 121.613 122.820 0.007 0.000 2.235 383 A HA 0.150 4.470 4.320 0.001 0.000 0.208 383 A C 1.846 179.432 177.584 0.003 0.000 1.172 383 A CA 0.773 52.814 52.037 0.005 0.000 0.786 383 A CB -0.248 18.755 19.000 0.006 0.000 0.804 383 A HN 0.546 nan 8.150 nan 0.000 0.479 384 L N -2.136 119.087 121.223 0.001 0.000 2.766 384 L HA 0.312 4.653 4.340 0.001 0.000 0.242 384 L C 1.451 178.319 176.870 -0.003 0.000 1.136 384 L CA 0.557 55.396 54.840 -0.002 0.000 0.933 384 L CB 0.506 42.562 42.059 -0.006 0.000 1.241 384 L HN 0.498 nan 8.230 nan 0.000 0.522 385 G N 0.757 109.557 108.800 0.000 0.000 2.179 385 G HA2 -0.235 3.726 3.960 0.001 0.000 0.220 385 G HA3 -0.235 3.726 3.960 0.001 0.000 0.220 385 G C -0.006 174.896 174.900 0.003 0.000 0.990 385 G CA -0.425 44.676 45.100 0.002 0.000 0.646 385 G HN 0.153 nan 8.290 nan 0.000 0.517 386 I N 1.353 121.924 120.570 0.002 0.000 2.440 386 I HA 0.262 4.433 4.170 0.001 0.000 0.294 386 I C 0.760 176.885 176.117 0.013 0.000 0.995 386 I CA -0.642 60.661 61.300 0.005 0.000 1.306 386 I CB 1.420 39.416 38.000 -0.006 0.000 1.407 386 I HN 0.224 nan 8.210 nan 0.000 0.501 387 N N 5.565 124.279 118.700 0.023 0.000 2.448 387 N HA 0.395 5.136 4.740 0.001 0.000 0.250 387 N C -0.971 174.557 175.510 0.031 0.000 1.136 387 N CA -0.283 52.783 53.050 0.028 0.000 0.953 387 N CB 0.399 38.907 38.487 0.035 0.000 1.251 387 N HN 0.692 nan 8.380 nan 0.000 0.502 388 A N 3.268 126.100 122.820 0.021 0.000 2.318 388 A HA 0.495 4.815 4.320 0.001 0.000 0.324 388 A C -0.303 177.290 177.584 0.016 0.000 1.170 388 A CA -0.658 51.388 52.037 0.016 0.000 0.810 388 A CB 1.098 20.103 19.000 0.009 0.000 1.198 388 A HN 0.445 nan 8.150 nan 0.000 0.484 389 V N 0.432 120.353 119.914 0.012 0.000 2.407 389 V HA 0.817 4.937 4.120 0.001 0.000 0.291 389 V C 0.290 176.368 176.094 -0.027 0.000 1.018 389 V CA -0.554 61.747 62.300 0.002 0.000 0.842 389 V CB 0.646 32.483 31.823 0.023 0.000 0.996 389 V HN 1.416 nan 8.190 nan 0.000 0.426 390 A N 4.591 127.378 122.820 -0.056 0.000 2.388 390 A HA 0.722 5.042 4.320 0.001 0.000 0.257 390 A C -0.912 176.465 177.584 -0.345 0.000 1.095 390 A CA -0.199 51.763 52.037 -0.125 0.000 0.791 390 A CB 0.425 19.412 19.000 -0.022 0.000 1.029 390 A HN 1.390 nan 8.150 nan 0.000 0.489 391 Y N 2.821 122.774 120.300 -0.579 0.000 2.396 391 Y HA 0.565 5.115 4.550 0.001 0.000 0.332 391 Y C -1.289 174.269 175.900 -0.570 0.000 1.034 391 Y CA -1.496 56.220 58.100 -0.639 0.000 1.057 391 Y CB 1.103 39.352 38.460 -0.352 0.000 1.220 391 Y HN 0.777 nan 8.280 nan 0.000 0.440 392 Y N 1.384 121.872 120.300 0.314 0.000 2.967 392 Y HA 0.544 5.095 4.550 0.001 0.000 0.311 392 Y C -0.370 175.623 175.900 0.155 0.000 1.555 392 Y CA -1.988 56.273 58.100 0.268 0.000 1.084 392 Y CB 0.173 38.713 38.460 0.133 0.000 1.508 392 Y HN 0.364 nan 8.280 nan 0.000 0.457 393 R N 1.437 122.162 120.500 0.375 0.000 2.710 393 R HA 0.439 4.779 4.340 0.001 0.000 0.301 393 R C -0.001 176.386 176.300 0.146 0.000 1.331 393 R CA 0.929 57.158 56.100 0.215 0.000 0.996 393 R CB -1.023 29.373 30.300 0.160 0.000 1.075 393 R HN 0.988 nan 8.270 nan 0.000 0.500 394 G N 1.574 110.390 108.800 0.027 0.000 2.825 394 G HA2 0.112 4.072 3.960 0.001 0.000 0.100 394 G HA3 0.112 4.072 3.960 0.001 0.000 0.100 394 G C -1.179 173.629 174.900 -0.152 0.000 1.195 394 G CA -0.809 44.272 45.100 -0.030 0.000 1.317 394 G HN 0.293 nan 8.290 nan 0.000 0.632 395 L N 1.710 122.805 121.223 -0.213 0.000 2.349 395 L HA 0.436 4.777 4.340 0.001 0.000 0.275 395 L C 0.362 176.979 176.870 -0.422 0.000 1.115 395 L CA -0.258 54.446 54.840 -0.227 0.000 0.820 395 L CB 1.312 43.283 42.059 -0.146 0.000 1.135 395 L HN 0.645 nan 8.230 nan 0.000 0.445 396 D N 0.584 120.840 120.400 -0.239 0.000 2.496 396 D HA 0.306 4.946 4.640 0.001 0.000 0.283 396 D C 0.855 177.138 176.300 -0.028 0.000 1.214 396 D CA 0.296 54.208 54.000 -0.146 0.000 1.089 396 D CB 0.898 41.755 40.800 0.095 0.000 1.141 396 D HN 0.344 nan 8.370 nan 0.000 0.580 397 V N -2.232 117.761 119.914 0.132 0.000 1.910 397 V HA -0.314 3.806 4.120 0.001 0.000 0.081 397 V C 1.157 177.298 176.094 0.078 0.000 0.454 397 V CA 1.788 64.173 62.300 0.141 0.000 1.406 397 V CB -2.846 29.039 31.823 0.102 0.000 1.664 397 V HN 0.385 nan 8.190 nan 0.000 0.866 398 S N -0.857 114.858 115.700 0.025 0.000 2.423 398 S HA 0.132 4.602 4.470 0.001 0.000 0.231 398 S C 0.892 175.525 174.600 0.055 0.000 1.014 398 S CA 1.056 59.251 58.200 -0.008 0.000 0.965 398 S CB -0.038 63.099 63.200 -0.105 0.000 0.785 398 S HN 0.852 nan 8.310 nan 0.000 0.495 399 V N 3.309 123.301 119.914 0.130 0.000 2.498 399 V HA 0.250 4.371 4.120 0.001 0.000 0.279 399 V C 0.255 176.441 176.094 0.153 0.000 1.048 399 V CA -0.609 61.794 62.300 0.171 0.000 0.967 399 V CB 0.532 32.526 31.823 0.284 0.000 0.988 399 V HN 0.312 nan 8.190 nan 0.000 0.473 400 I N 7.709 128.342 120.570 0.104 0.000 2.648 400 I HA 0.127 4.298 4.170 0.001 0.000 0.284 400 I C -0.614 175.539 176.117 0.060 0.000 1.153 400 I CA -1.131 60.211 61.300 0.069 0.000 1.426 400 I CB 1.198 39.223 38.000 0.042 0.000 1.381 400 I HN 0.541 nan 8.210 nan 0.000 0.571 401 P HA -0.102 nan 4.420 nan 0.000 0.220 401 P C 1.064 178.331 177.300 -0.055 0.000 1.152 401 P CA 1.272 64.363 63.100 -0.014 0.000 0.812 401 P CB 0.382 32.073 31.700 -0.016 0.000 0.792 402 T N -1.876 112.656 114.554 -0.036 0.000 3.058 402 T HA 0.192 4.542 4.350 0.001 0.000 0.278 402 T C 0.044 174.724 174.700 -0.034 0.000 0.974 402 T CA -0.313 61.759 62.100 -0.047 0.000 0.893 402 T CB -0.513 68.331 68.868 -0.041 0.000 1.138 402 T HN -0.061 nan 8.240 nan 0.000 0.529 403 N N 1.699 120.388 118.700 -0.019 0.000 2.457 403 N HA 0.549 5.289 4.740 0.001 0.000 0.250 403 N C 0.590 176.096 175.510 -0.007 0.000 0.982 403 N CA -0.226 52.819 53.050 -0.008 0.000 0.941 403 N CB 1.354 39.844 38.487 0.005 0.000 1.120 403 N HN 0.299 nan 8.380 nan 0.000 0.505 404 G N 0.620 109.412 108.800 -0.013 0.000 2.527 404 G HA2 0.017 3.978 3.960 0.001 0.000 0.279 404 G HA3 0.017 3.978 3.960 0.001 0.000 0.279 404 G C 0.036 174.947 174.900 0.018 0.000 1.374 404 G CA -0.136 44.957 45.100 -0.011 0.000 1.053 404 G HN 0.681 nan 8.290 nan 0.000 0.539 405 D N -2.904 117.514 120.400 0.029 0.000 2.955 405 D HA -0.195 4.445 4.640 0.001 0.000 0.205 405 D C 0.798 177.153 176.300 0.092 0.000 1.104 405 D CA 1.186 55.226 54.000 0.066 0.000 1.005 405 D CB -1.183 39.647 40.800 0.049 0.000 1.123 405 D HN 0.409 nan 8.370 nan 0.000 0.407 406 V N 0.152 120.117 119.914 0.086 0.000 2.963 406 V HA 0.298 4.418 4.120 0.001 0.000 0.306 406 V C 0.213 176.398 176.094 0.150 0.000 1.077 406 V CA -0.037 62.326 62.300 0.105 0.000 1.124 406 V CB 1.501 33.390 31.823 0.109 0.000 0.987 406 V HN -0.023 nan 8.190 nan 0.000 0.487 407 V N 6.320 126.301 119.914 0.111 0.000 2.482 407 V HA 0.339 4.459 4.120 0.001 0.000 0.295 407 V C -0.312 175.787 176.094 0.008 0.000 1.026 407 V CA -0.485 61.861 62.300 0.077 0.000 0.856 407 V CB 1.751 33.597 31.823 0.039 0.000 1.001 407 V HN 0.727 nan 8.190 nan 0.000 0.424 408 V N 7.322 127.192 119.914 -0.073 0.000 2.407 408 V HA 0.531 4.652 4.120 0.001 0.000 0.278 408 V C -0.271 175.690 176.094 -0.222 0.000 1.037 408 V CA -0.023 62.199 62.300 -0.130 0.000 0.900 408 V CB 1.858 33.590 31.823 -0.151 0.000 0.983 408 V HN 0.616 nan 8.190 nan 0.000 0.459 409 V N 6.718 126.557 119.914 -0.125 0.000 2.277 409 V HA 0.440 4.560 4.120 0.001 0.000 0.269 409 V C 0.362 176.419 176.094 -0.062 0.000 1.036 409 V CA -0.022 62.228 62.300 -0.082 0.000 0.821 409 V CB 0.800 32.634 31.823 0.019 0.000 1.052 409 V HN 0.875 nan 8.190 nan 0.000 0.462 410 S N 2.875 118.472 115.700 -0.171 0.000 2.593 410 S HA 0.652 5.123 4.470 0.001 0.000 0.297 410 S C 0.182 174.902 174.600 0.201 0.000 1.112 410 S CA -0.232 57.911 58.200 -0.094 0.000 1.043 410 S CB 1.905 64.860 63.200 -0.409 0.000 1.054 410 S HN 0.743 nan 8.310 nan 0.000 0.516 411 T N 1.309 116.038 114.554 0.292 0.000 2.881 411 T HA 0.206 4.556 4.350 0.001 0.000 0.278 411 T C 0.481 175.405 174.700 0.373 0.000 0.982 411 T CA -0.475 61.837 62.100 0.355 0.000 0.989 411 T CB 0.525 69.608 68.868 0.357 0.000 1.058 411 T HN 0.559 nan 8.240 nan 0.000 0.529 412 D N 1.359 121.908 120.400 0.249 0.000 2.390 412 D HA 0.011 4.652 4.640 0.001 0.000 0.235 412 D C 1.667 178.047 176.300 0.133 0.000 1.040 412 D CA 0.144 54.226 54.000 0.137 0.000 0.923 412 D CB -0.047 40.730 40.800 -0.038 0.000 0.886 412 D HN 0.539 nan 8.370 nan 0.000 0.532 413 A N 0.288 123.211 122.820 0.172 0.000 2.172 413 A HA -0.061 4.259 4.320 0.001 0.000 0.216 413 A C 1.306 178.941 177.584 0.085 0.000 1.154 413 A CA 0.108 52.252 52.037 0.178 0.000 0.701 413 A CB -0.229 18.951 19.000 0.300 0.000 0.789 413 A HN 0.301 nan 8.150 nan 0.000 0.465 414 L N 1.531 122.660 121.223 -0.157 0.000 2.312 414 L HA 0.272 4.613 4.340 0.001 0.000 0.287 414 L C -0.099 176.706 176.870 -0.108 0.000 1.091 414 L CA -0.691 53.837 54.840 -0.521 0.000 0.846 414 L CB 0.385 41.864 42.059 -0.967 0.000 1.219 414 L HN 0.207 nan 8.230 nan 0.000 0.439 415 M N 2.927 122.524 119.600 -0.005 0.000 2.249 415 M HA 0.012 4.492 4.480 0.001 0.000 0.340 415 M C 1.767 178.159 176.300 0.155 0.000 1.166 415 M CA 0.541 55.894 55.300 0.090 0.000 1.115 415 M CB 1.270 33.931 32.600 0.102 0.000 1.606 415 M HN 0.762 nan 8.290 nan 0.000 0.448 416 T N 0.547 115.184 114.554 0.137 0.000 2.721 416 T HA -0.176 4.175 4.350 0.001 0.000 0.268 416 T C 1.649 176.440 174.700 0.152 0.000 1.038 416 T CA 1.648 63.838 62.100 0.150 0.000 1.145 416 T CB -0.752 68.178 68.868 0.104 0.000 0.858 416 T HN 0.855 nan 8.240 nan 0.000 0.459 417 G N 0.129 109.009 108.800 0.132 0.000 2.471 417 G HA2 -0.044 3.917 3.960 0.001 0.000 0.219 417 G HA3 -0.044 3.917 3.960 0.001 0.000 0.219 417 G C 1.137 176.108 174.900 0.117 0.000 1.125 417 G CA 0.404 45.565 45.100 0.102 0.000 0.775 417 G HN 0.503 nan 8.290 nan 0.000 0.548 418 F N 2.153 122.126 119.950 0.038 0.000 2.026 418 F HA -0.035 4.493 4.527 0.001 0.000 0.296 418 F C 1.257 177.070 175.800 0.021 0.000 1.133 418 F CA 1.943 59.964 58.000 0.035 0.000 1.188 418 F CB -0.585 38.437 39.000 0.037 0.000 0.968 418 F HN 0.121 nan 8.300 nan 0.000 0.476 419 T N 0.217 114.886 114.554 0.191 0.000 1.726 419 T HA -0.115 4.235 4.350 0.001 0.000 0.622 419 T C 0.418 174.980 174.700 -0.230 0.000 0.932 419 T CA 0.359 62.485 62.100 0.043 0.000 3.307 419 T CB -1.655 67.173 68.868 -0.066 0.000 1.917 419 T HN 0.783 nan 8.240 nan 0.000 0.408 420 G N 1.947 110.693 108.800 -0.089 0.000 3.314 420 G HA2 0.402 4.362 3.960 0.001 0.000 0.238 420 G HA3 0.402 4.362 3.960 0.001 0.000 0.238 420 G C 0.133 174.308 174.900 -1.209 0.000 1.184 420 G CA 0.293 45.037 45.100 -0.592 0.000 0.806 420 G HN 1.124 nan 8.290 nan 0.000 0.536 421 D N -0.913 119.011 120.400 -0.793 0.000 3.508 421 D HA -0.176 4.465 4.640 0.001 0.000 0.232 421 D C -0.637 175.249 176.300 -0.691 0.000 1.131 421 D CA 0.522 54.195 54.000 -0.544 0.000 1.040 421 D CB -1.281 39.300 40.800 -0.365 0.000 0.879 421 D HN 0.153 nan 8.370 nan 0.000 0.407 422 F N 1.360 121.270 119.950 -0.067 0.000 2.458 422 F HA 0.342 4.869 4.527 0.001 0.000 0.330 422 F C 1.513 177.230 175.800 -0.139 0.000 1.082 422 F CA -0.952 56.972 58.000 -0.127 0.000 0.995 422 F CB 1.417 40.363 39.000 -0.090 0.000 1.170 422 F HN 0.056 nan 8.300 nan 0.000 0.478 423 D N 0.206 120.559 120.400 -0.079 0.000 2.120 423 D HA -0.029 4.612 4.640 0.001 0.000 0.202 423 D C 0.642 176.993 176.300 0.085 0.000 0.972 423 D CA 1.168 55.130 54.000 -0.063 0.000 0.837 423 D CB 0.363 41.064 40.800 -0.165 0.000 0.989 423 D HN 0.315 nan 8.370 nan 0.000 0.469 424 S N -1.655 114.158 115.700 0.187 0.000 2.697 424 S HA 0.696 5.167 4.470 0.001 0.000 0.289 424 S C -1.707 173.001 174.600 0.180 0.000 1.149 424 S CA -0.454 57.898 58.200 0.253 0.000 0.850 424 S CB 1.537 64.909 63.200 0.286 0.000 1.151 424 S HN 0.224 nan 8.310 nan 0.000 0.491 425 V N 0.876 120.857 119.914 0.111 0.000 2.711 425 V HA 0.613 4.734 4.120 0.001 0.000 0.304 425 V C -1.066 175.023 176.094 -0.009 0.000 1.097 425 V CA -0.699 61.637 62.300 0.060 0.000 0.906 425 V CB 1.048 33.005 31.823 0.223 0.000 1.015 425 V HN 0.824 nan 8.190 nan 0.000 0.427 426 I N 3.313 123.822 120.570 -0.103 0.000 2.404 426 I HA 0.563 4.734 4.170 0.001 0.000 0.293 426 I C -0.840 175.285 176.117 0.015 0.000 0.992 426 I CA -0.079 61.102 61.300 -0.198 0.000 1.149 426 I CB 1.920 39.679 38.000 -0.401 0.000 1.315 426 I HN 0.677 nan 8.210 nan 0.000 0.446 427 D N 4.738 125.187 120.400 0.082 0.000 2.256 427 D HA 0.226 4.866 4.640 0.001 0.000 0.246 427 D C 0.631 177.126 176.300 0.325 0.000 1.042 427 D CA -0.646 53.541 54.000 0.312 0.000 0.841 427 D CB 2.135 43.190 40.800 0.426 0.000 1.223 427 D HN 0.724 nan 8.370 nan 0.000 0.470 428 C N 1.766 121.192 119.300 0.209 0.000 2.562 428 C HA 0.216 4.676 4.460 0.001 0.000 0.266 428 C C 0.931 175.746 174.990 -0.291 0.000 1.382 428 C CA -0.261 58.547 59.018 -0.349 0.000 1.742 428 C CB -1.771 25.241 27.740 -1.213 0.000 1.812 428 C HN 0.839 nan 8.230 nan 0.000 0.559 429 N N 1.167 119.836 118.700 -0.050 0.000 2.708 429 N HA -0.178 4.563 4.740 0.001 0.000 0.251 429 N C -0.006 175.460 175.510 -0.073 0.000 1.123 429 N CA 1.035 54.073 53.050 -0.021 0.000 0.739 429 N CB -1.626 36.882 38.487 0.035 0.000 1.113 429 N HN 0.922 nan 8.380 nan 0.000 0.561 430 T N -3.695 110.792 114.554 -0.111 0.000 2.916 430 T HA 0.824 5.175 4.350 0.001 0.000 0.292 430 T C -0.285 174.398 174.700 -0.029 0.000 1.064 430 T CA -0.720 61.334 62.100 -0.076 0.000 1.011 430 T CB 2.525 71.339 68.868 -0.090 0.000 1.152 430 T HN 0.131 nan 8.240 nan 0.000 0.510 431 C N 0.748 120.035 119.300 -0.022 0.000 3.090 431 C HA 0.774 5.235 4.460 0.001 0.000 0.305 431 C C -0.528 174.463 174.990 0.002 0.000 1.292 431 C CA -0.693 58.327 59.018 0.005 0.000 1.482 431 C CB 1.935 29.666 27.740 -0.014 0.000 1.897 431 C HN 0.901 nan 8.230 nan 0.000 0.469 432 V N 2.453 122.390 119.914 0.038 0.000 2.417 432 V HA 0.760 4.881 4.120 0.001 0.000 0.291 432 V C 0.230 176.347 176.094 0.039 0.000 1.024 432 V CA -0.013 62.310 62.300 0.038 0.000 0.861 432 V CB 1.861 33.736 31.823 0.086 0.000 0.985 432 V HN 1.085 nan 8.190 nan 0.000 0.436 433 T N 1.525 116.100 114.554 0.034 0.000 2.906 433 T HA 0.569 4.920 4.350 0.001 0.000 0.295 433 T C -0.670 174.063 174.700 0.055 0.000 1.061 433 T CA -0.781 61.344 62.100 0.043 0.000 1.000 433 T CB 1.873 70.765 68.868 0.040 0.000 1.103 433 T HN 0.547 nan 8.240 nan 0.000 0.486 434 Q N 1.086 120.926 119.800 0.067 0.000 2.314 434 Q HA 0.526 4.866 4.340 0.001 0.000 0.258 434 Q C -0.398 175.655 176.000 0.089 0.000 0.954 434 Q CA -0.244 55.614 55.803 0.091 0.000 0.890 434 Q CB 0.528 29.336 28.738 0.117 0.000 1.210 434 Q HN 0.958 nan 8.270 nan 0.000 0.410 435 T N -0.324 114.279 114.554 0.083 0.000 2.883 435 T HA 0.559 4.909 4.350 0.001 0.000 0.301 435 T C -1.225 173.502 174.700 0.044 0.000 1.158 435 T CA -0.871 61.265 62.100 0.060 0.000 1.007 435 T CB 1.455 70.345 68.868 0.037 0.000 1.186 435 T HN 0.420 nan 8.240 nan 0.000 0.499 436 V N 0.919 120.830 119.914 -0.004 0.000 2.581 436 V HA 0.704 4.824 4.120 0.001 0.000 0.303 436 V C -1.378 174.575 176.094 -0.235 0.000 1.041 436 V CA -0.528 61.722 62.300 -0.083 0.000 0.907 436 V CB 1.679 33.450 31.823 -0.086 0.000 0.994 436 V HN 1.101 nan 8.190 nan 0.000 0.442 437 D N 4.215 124.488 120.400 -0.211 0.000 2.362 437 D HA 0.394 5.035 4.640 0.001 0.000 0.247 437 D C -0.921 175.217 176.300 -0.269 0.000 1.050 437 D CA -0.333 53.551 54.000 -0.193 0.000 0.839 437 D CB 1.432 42.213 40.800 -0.033 0.000 1.283 437 D HN 0.364 nan 8.370 nan 0.000 0.477 438 F N 2.221 122.243 119.950 0.120 0.000 2.560 438 F HA 0.129 4.656 4.527 0.001 0.000 0.338 438 F C 1.920 177.757 175.800 0.062 0.000 1.201 438 F CA -0.460 57.591 58.000 0.085 0.000 1.291 438 F CB -0.029 38.946 39.000 -0.042 0.000 1.627 438 F HN 0.286 nan 8.300 nan 0.000 0.588 439 S N -0.080 115.714 115.700 0.157 0.000 2.507 439 S HA -0.120 4.350 4.470 0.001 0.000 0.235 439 S C 1.285 175.941 174.600 0.094 0.000 0.988 439 S CA 0.224 58.486 58.200 0.103 0.000 0.944 439 S CB -0.571 62.673 63.200 0.074 0.000 0.762 439 S HN 0.620 nan 8.310 nan 0.000 0.526 440 L N 0.643 121.938 121.223 0.121 0.000 3.976 440 L HA -0.335 4.006 4.340 0.001 0.000 0.418 440 L C 0.595 177.497 176.870 0.052 0.000 1.177 440 L CA 0.719 55.607 54.840 0.081 0.000 0.968 440 L CB -2.501 39.589 42.059 0.051 0.000 1.933 440 L HN 0.414 nan 8.230 nan 0.000 0.976 441 D N 0.386 120.816 120.400 0.049 0.000 1.913 441 D HA -0.032 4.608 4.640 0.001 0.000 0.280 441 D C -0.698 175.614 176.300 0.021 0.000 1.012 441 D CA 0.743 54.758 54.000 0.024 0.000 0.892 441 D CB -0.730 40.078 40.800 0.014 0.000 1.119 441 D HN 0.189 nan 8.370 nan 0.000 0.434 442 P HA 0.032 nan 4.420 nan 0.000 0.212 442 P C 1.033 178.362 177.300 0.049 0.000 1.171 442 P CA 1.949 65.054 63.100 0.009 0.000 0.892 442 P CB 0.092 31.775 31.700 -0.029 0.000 0.769 443 T N -3.131 111.457 114.554 0.057 0.000 2.995 443 T HA 0.369 4.719 4.350 0.001 0.000 0.170 443 T C 0.175 175.043 174.700 0.280 0.000 0.844 443 T CA -0.237 61.964 62.100 0.168 0.000 1.137 443 T CB -0.541 68.449 68.868 0.203 0.000 2.193 443 T HN 0.017 nan 8.240 nan 0.000 0.384 444 F N 0.993 121.105 119.950 0.269 0.000 2.639 444 F HA 0.890 5.417 4.527 0.001 0.000 0.339 444 F C -1.158 174.729 175.800 0.145 0.000 1.071 444 F CA -1.097 57.035 58.000 0.220 0.000 0.994 444 F CB 1.504 40.713 39.000 0.348 0.000 1.341 444 F HN 0.276 nan 8.300 nan 0.000 0.498 445 T N 3.056 117.767 114.554 0.262 0.000 2.879 445 T HA 0.470 4.820 4.350 0.001 0.000 0.290 445 T C -0.786 174.004 174.700 0.150 0.000 0.993 445 T CA -0.421 61.764 62.100 0.141 0.000 0.975 445 T CB 1.393 70.308 68.868 0.078 0.000 0.981 445 T HN 0.441 nan 8.240 nan 0.000 0.439 446 I N 4.559 125.203 120.570 0.122 0.000 2.337 446 I HA 0.375 4.546 4.170 0.001 0.000 0.291 446 I C 0.768 176.947 176.117 0.103 0.000 1.046 446 I CA -0.251 61.103 61.300 0.090 0.000 1.324 446 I CB 0.093 38.104 38.000 0.017 0.000 1.409 446 I HN 0.868 nan 8.210 nan 0.000 0.494 447 E N 4.674 124.930 120.200 0.094 0.000 2.359 447 E HA 0.739 5.089 4.350 0.001 0.000 0.223 447 E C -0.734 175.914 176.600 0.079 0.000 0.877 447 E CA -0.831 55.617 56.400 0.081 0.000 0.887 447 E CB 1.586 31.321 29.700 0.058 0.000 1.890 447 E HN 0.438 nan 8.360 nan 0.000 0.419 448 T N -2.088 112.503 114.554 0.061 0.000 2.804 448 T HA 0.757 5.107 4.350 0.001 0.000 0.290 448 T C -0.729 173.992 174.700 0.036 0.000 1.099 448 T CA -0.637 61.496 62.100 0.055 0.000 1.011 448 T CB 1.669 70.572 68.868 0.057 0.000 1.291 448 T HN 0.493 nan 8.240 nan 0.000 0.523 449 T N 0.938 115.508 114.554 0.026 0.000 2.942 449 T HA 0.558 4.908 4.350 0.001 0.000 0.327 449 T C -1.173 173.519 174.700 -0.014 0.000 1.360 449 T CA -0.756 61.348 62.100 0.006 0.000 1.055 449 T CB 1.851 70.725 68.868 0.010 0.000 1.261 449 T HN 0.861 nan 8.240 nan 0.000 0.485 450 T N 3.105 117.631 114.554 -0.047 0.000 2.767 450 T HA 0.775 5.126 4.350 0.001 0.000 0.284 450 T C -0.680 173.982 174.700 -0.064 0.000 0.973 450 T CA -0.550 61.494 62.100 -0.092 0.000 0.996 450 T CB 0.444 69.189 68.868 -0.206 0.000 0.927 450 T HN 0.295 nan 8.240 nan 0.000 0.456 451 L N 3.605 124.797 121.223 -0.051 0.000 2.479 451 L HA 0.525 4.865 4.340 0.001 0.000 0.255 451 L C -2.599 174.251 176.870 -0.034 0.000 1.026 451 L CA -2.416 52.405 54.840 -0.033 0.000 0.842 451 L CB 1.653 43.703 42.059 -0.016 0.000 1.444 451 L HN 0.327 nan 8.230 nan 0.000 0.409 452 P HA 0.025 nan 4.420 nan 0.000 0.264 452 P C -1.175 176.108 177.300 -0.029 0.000 1.183 452 P CA -0.192 62.892 63.100 -0.027 0.000 0.763 452 P CB 0.287 31.976 31.700 -0.018 0.000 0.807 453 Q N 2.265 122.043 119.800 -0.036 0.000 2.584 453 Q HA 0.241 4.581 4.340 0.001 0.000 0.218 453 Q C -0.280 175.696 176.000 -0.040 0.000 1.079 453 Q CA -0.374 55.405 55.803 -0.040 0.000 1.008 453 Q CB 0.302 29.009 28.738 -0.051 0.000 1.267 453 Q HN 0.422 nan 8.270 nan 0.000 0.586 454 D N -0.883 119.491 120.400 -0.044 0.000 2.525 454 D HA 0.404 5.045 4.640 0.001 0.000 0.249 454 D C 0.226 176.484 176.300 -0.070 0.000 1.072 454 D CA -0.330 53.642 54.000 -0.046 0.000 1.067 454 D CB 0.638 41.422 40.800 -0.025 0.000 1.282 454 D HN 0.579 nan 8.370 nan 0.000 0.587 455 A N -0.259 122.516 122.820 -0.076 0.000 2.024 455 A HA -0.084 4.237 4.320 0.001 0.000 0.220 455 A C 2.027 179.540 177.584 -0.119 0.000 1.164 455 A CA 1.553 53.529 52.037 -0.102 0.000 0.643 455 A CB -0.846 18.095 19.000 -0.098 0.000 0.806 455 A HN 0.360 nan 8.150 nan 0.000 0.451 456 V N -1.112 118.739 119.914 -0.106 0.000 2.407 456 V HA -0.136 3.985 4.120 0.001 0.000 0.245 456 V C 2.777 178.816 176.094 -0.091 0.000 1.041 456 V CA 2.073 64.303 62.300 -0.118 0.000 1.040 456 V CB -0.261 31.517 31.823 -0.075 0.000 0.671 456 V HN 0.663 nan 8.190 nan 0.000 0.455 457 S N -0.306 115.346 115.700 -0.081 0.000 2.356 457 S HA -0.249 4.221 4.470 0.001 0.000 0.223 457 S C 2.219 176.738 174.600 -0.136 0.000 1.032 457 S CA 1.982 60.121 58.200 -0.102 0.000 1.005 457 S CB -0.303 62.842 63.200 -0.091 0.000 0.867 457 S HN 0.512 nan 8.310 nan 0.000 0.449 458 R N -0.124 120.295 120.500 -0.135 0.000 2.080 458 R HA -0.099 4.241 4.340 0.001 0.000 0.236 458 R C 2.327 178.499 176.300 -0.213 0.000 1.137 458 R CA 2.088 58.080 56.100 -0.179 0.000 0.943 458 R CB -0.979 29.201 30.300 -0.200 0.000 0.846 458 R HN 0.408 nan 8.270 nan 0.000 0.431 459 T N 1.052 115.505 114.554 -0.169 0.000 2.665 459 T HA -0.242 4.109 4.350 0.001 0.000 0.268 459 T C 1.677 176.324 174.700 -0.088 0.000 1.035 459 T CA 2.063 64.085 62.100 -0.129 0.000 1.151 459 T CB -0.253 68.553 68.868 -0.103 0.000 0.862 459 T HN 0.547 nan 8.240 nan 0.000 0.438 460 Q N 0.790 120.543 119.800 -0.080 0.000 2.230 460 Q HA 0.080 4.421 4.340 0.001 0.000 0.202 460 Q C 2.127 178.102 176.000 -0.042 0.000 0.963 460 Q CA 1.204 56.981 55.803 -0.042 0.000 0.866 460 Q CB -0.309 28.408 28.738 -0.034 0.000 0.931 460 Q HN 0.344 nan 8.270 nan 0.000 0.452 461 R N 0.108 120.536 120.500 -0.120 0.000 2.062 461 R HA 0.099 4.439 4.340 0.001 0.000 0.229 461 R C 2.446 178.827 176.300 0.135 0.000 1.128 461 R CA 1.213 57.250 56.100 -0.106 0.000 0.960 461 R CB -0.175 29.939 30.300 -0.309 0.000 0.855 461 R HN 0.216 nan 8.270 nan 0.000 0.432 462 R N 0.521 120.998 120.500 -0.037 0.000 2.236 462 R HA -0.039 4.302 4.340 0.001 0.000 0.208 462 R C 1.617 177.889 176.300 -0.047 0.000 1.036 462 R CA 1.244 57.293 56.100 -0.085 0.000 1.001 462 R CB -0.067 29.874 30.300 -0.598 0.000 0.896 462 R HN 0.274 nan 8.270 nan 0.000 0.464 463 G N 0.125 108.915 108.800 -0.018 0.000 2.744 463 G HA2 -0.109 3.852 3.960 0.001 0.000 0.211 463 G HA3 -0.109 3.852 3.960 0.001 0.000 0.211 463 G C 1.302 176.250 174.900 0.079 0.000 1.143 463 G CA -0.261 44.852 45.100 0.021 0.000 0.788 463 G HN 0.271 nan 8.290 nan 0.000 0.534 464 R N -0.236 120.345 120.500 0.136 0.000 2.153 464 R HA 0.029 4.370 4.340 0.001 0.000 0.218 464 R C 1.206 177.642 176.300 0.227 0.000 1.072 464 R CA 0.427 56.651 56.100 0.206 0.000 0.990 464 R CB -0.202 30.275 30.300 0.295 0.000 0.889 464 R HN 0.247 nan 8.270 nan 0.000 0.452 465 T N -0.532 114.133 114.554 0.185 0.000 2.901 465 T HA 0.277 4.628 4.350 0.001 0.000 0.301 465 T C 1.257 176.021 174.700 0.108 0.000 1.012 465 T CA 0.773 62.984 62.100 0.185 0.000 1.135 465 T CB 0.926 69.888 68.868 0.157 0.000 0.936 465 T HN 0.523 nan 8.240 nan 0.000 0.539 466 G N 4.914 113.772 108.800 0.097 0.000 5.059 466 G HA2 -0.382 3.579 3.960 0.001 0.000 0.336 466 G HA3 -0.382 3.579 3.960 0.001 0.000 0.336 466 G C 0.319 175.222 174.900 0.005 0.000 1.364 466 G CA 0.452 45.568 45.100 0.027 0.000 1.020 466 G HN 1.155 nan 8.290 nan 0.000 0.807 467 R N 0.066 120.581 120.500 0.025 0.000 2.994 467 R HA -0.011 4.329 4.340 0.001 0.000 0.267 467 R C 1.244 177.543 176.300 -0.002 0.000 0.914 467 R CA 1.342 57.455 56.100 0.021 0.000 0.668 467 R CB -1.739 28.571 30.300 0.017 0.000 1.524 467 R HN 2.547 nan 8.270 nan 0.000 0.478 468 G N -0.671 108.135 108.800 0.010 0.000 2.905 468 G HA2 -0.201 3.760 3.960 0.001 0.000 0.196 468 G HA3 -0.201 3.760 3.960 0.001 0.000 0.196 468 G C -0.179 174.723 174.900 0.004 0.000 1.044 468 G CA -0.205 44.894 45.100 -0.001 0.000 0.778 468 G HN 0.203 nan 8.290 nan 0.000 0.474 469 K N 1.049 121.450 120.400 0.003 0.000 2.168 469 K HA 0.524 4.845 4.320 0.001 0.000 0.239 469 K C -1.464 175.150 176.600 0.023 0.000 0.999 469 K CA -1.460 54.831 56.287 0.007 0.000 0.900 469 K CB 2.028 34.525 32.500 -0.005 0.000 1.111 469 K HN 0.055 nan 8.250 nan 0.000 0.452 470 P HA -0.156 nan 4.420 nan 0.000 0.214 470 P C 0.526 177.846 177.300 0.034 0.000 1.162 470 P CA 1.249 64.372 63.100 0.038 0.000 0.879 470 P CB 0.152 31.875 31.700 0.038 0.000 0.786 471 G N 0.991 109.814 108.800 0.037 0.000 2.855 471 G HA2 -0.153 3.808 3.960 0.001 0.000 0.352 471 G HA3 -0.153 3.808 3.960 0.001 0.000 0.352 471 G C -0.924 174.015 174.900 0.066 0.000 1.415 471 G CA -0.096 45.035 45.100 0.051 0.000 0.871 471 G HN 0.654 nan 8.290 nan 0.000 0.543 472 I N -1.129 119.499 120.570 0.096 0.000 2.841 472 I HA 0.735 4.905 4.170 0.001 0.000 0.298 472 I C -1.681 174.542 176.117 0.177 0.000 1.304 472 I CA -1.405 59.963 61.300 0.114 0.000 1.019 472 I CB 2.242 40.290 38.000 0.080 0.000 1.282 472 I HN 1.060 nan 8.210 nan 0.000 0.432 473 Y N 6.662 127.003 120.300 0.068 0.000 2.331 473 Y HA 0.684 5.234 4.550 0.001 0.000 0.334 473 Y C -0.901 175.082 175.900 0.139 0.000 0.960 473 Y CA -0.663 57.505 58.100 0.114 0.000 1.130 473 Y CB 1.039 39.581 38.460 0.137 0.000 1.164 473 Y HN 0.701 nan 8.280 nan 0.000 0.458 474 R N 5.905 126.083 120.500 -0.537 0.000 2.604 474 R HA 0.709 5.049 4.340 0.001 0.000 0.287 474 R C -1.984 173.887 176.300 -0.715 0.000 0.970 474 R CA -0.564 55.211 56.100 -0.543 0.000 0.946 474 R CB 0.686 30.780 30.300 -0.343 0.000 1.127 474 R HN 0.584 nan 8.270 nan 0.000 0.473 475 F N 1.185 120.861 119.950 -0.457 0.000 2.608 475 F HA 0.463 4.990 4.527 0.001 0.000 0.309 475 F C -0.329 175.444 175.800 -0.046 0.000 1.103 475 F CA -1.229 56.612 58.000 -0.265 0.000 0.954 475 F CB 0.512 39.427 39.000 -0.141 0.000 1.267 475 F HN 0.161 nan 8.300 nan 0.000 0.444 476 V N 1.413 121.477 119.914 0.249 0.000 2.251 476 V HA 0.164 4.285 4.120 0.001 0.000 0.237 476 V C 1.438 177.672 176.094 0.233 0.000 1.040 476 V CA 1.385 63.801 62.300 0.194 0.000 1.005 476 V CB -0.692 31.227 31.823 0.161 0.000 0.645 476 V HN 0.979 nan 8.190 nan 0.000 0.458 477 A N 1.363 124.313 122.820 0.216 0.000 2.354 477 A HA 0.462 4.783 4.320 0.001 0.000 0.269 477 A C -0.989 176.724 177.584 0.214 0.000 1.109 477 A CA -0.969 51.172 52.037 0.174 0.000 0.800 477 A CB 0.208 19.258 19.000 0.083 0.000 1.045 477 A HN 0.383 nan 8.150 nan 0.000 0.489 478 P HA 0.002 nan 4.420 nan 0.000 0.222 478 P C 0.877 178.175 177.300 -0.002 0.000 1.153 478 P CA 1.336 64.510 63.100 0.125 0.000 0.798 478 P CB 0.189 31.968 31.700 0.132 0.000 0.796 479 G N -0.316 108.488 108.800 0.007 0.000 2.557 479 G HA2 0.509 4.470 3.960 0.001 0.000 0.302 479 G HA3 0.509 4.470 3.960 0.001 0.000 0.302 479 G C -0.300 174.578 174.900 -0.037 0.000 1.311 479 G CA -0.294 44.794 45.100 -0.020 0.000 1.030 479 G HN 0.212 nan 8.290 nan 0.000 0.509 480 E N -1.695 118.482 120.200 -0.039 0.000 1.765 480 E HA 0.490 4.841 4.350 0.001 0.000 0.116 480 E C -1.021 175.559 176.600 -0.034 0.000 1.968 480 E CA -0.851 55.524 56.400 -0.043 0.000 1.163 480 E CB 0.582 30.242 29.700 -0.066 0.000 1.631 480 E HN 0.510 nan 8.360 nan 0.000 0.735 481 R N -0.245 120.233 120.500 -0.037 0.000 2.603 481 R HA 0.410 4.751 4.340 0.001 0.000 0.280 481 R C -2.815 173.464 176.300 -0.036 0.000 1.185 481 R CA -1.745 54.337 56.100 -0.029 0.000 1.039 481 R CB 1.841 32.130 30.300 -0.018 0.000 1.247 481 R HN 0.194 nan 8.270 nan 0.000 0.413 482 P HA 0.024 nan 4.420 nan 0.000 0.258 482 P C -0.374 176.906 177.300 -0.034 0.000 1.563 482 P CA 0.693 63.766 63.100 -0.044 0.000 1.241 482 P CB 0.323 31.999 31.700 -0.041 0.000 1.811 483 S N 0.740 116.421 115.700 -0.031 0.000 3.583 483 S HA 0.008 4.479 4.470 0.001 0.000 0.629 483 S C 0.738 175.349 174.600 0.019 0.000 2.549 483 S CA 0.962 59.160 58.200 -0.003 0.000 3.665 483 S CB -1.655 61.541 63.200 -0.007 0.000 0.265 483 S HN 0.867 nan 8.310 nan 0.000 1.206 484 G N 0.474 109.301 108.800 0.045 0.000 2.288 484 G HA2 0.417 4.378 3.960 0.001 0.000 0.227 484 G HA3 0.417 4.378 3.960 0.001 0.000 0.227 484 G C -0.901 174.045 174.900 0.077 0.000 1.339 484 G CA 0.057 45.182 45.100 0.042 0.000 1.057 484 G HN 1.593 nan 8.290 nan 0.000 0.470 485 M N 0.273 119.897 119.600 0.040 0.000 2.528 485 M HA 0.858 5.339 4.480 0.001 0.000 0.318 485 M C -0.560 175.770 176.300 0.050 0.000 1.195 485 M CA -0.881 54.411 55.300 -0.013 0.000 1.000 485 M CB 1.672 34.203 32.600 -0.115 0.000 1.615 485 M HN 0.883 nan 8.290 nan 0.000 0.469 486 F N -0.324 119.642 119.950 0.027 0.000 2.492 486 F HA 0.693 5.221 4.527 0.001 0.000 0.327 486 F C -0.568 175.240 175.800 0.013 0.000 1.079 486 F CA -1.133 56.874 58.000 0.013 0.000 0.967 486 F CB 0.553 39.550 39.000 -0.005 0.000 1.169 486 F HN 0.710 nan 8.300 nan 0.000 0.472 487 D N 0.627 121.148 120.400 0.202 0.000 2.360 487 D HA 0.103 4.744 4.640 0.001 0.000 0.242 487 D C 1.184 177.577 176.300 0.155 0.000 1.184 487 D CA 0.187 54.253 54.000 0.109 0.000 0.930 487 D CB 1.612 42.480 40.800 0.113 0.000 1.161 487 D HN 0.677 nan 8.370 nan 0.000 0.447 488 S N 0.072 115.858 115.700 0.142 0.000 2.481 488 S HA -0.124 4.347 4.470 0.001 0.000 0.231 488 S C 1.740 176.506 174.600 0.276 0.000 0.996 488 S CA 1.294 59.665 58.200 0.286 0.000 0.942 488 S CB -0.358 63.111 63.200 0.448 0.000 0.768 488 S HN 0.508 nan 8.310 nan 0.000 0.520 489 S N 0.610 116.411 115.700 0.167 0.000 2.453 489 S HA -0.018 4.453 4.470 0.001 0.000 0.231 489 S C 1.675 176.320 174.600 0.074 0.000 1.005 489 S CA 1.003 59.247 58.200 0.074 0.000 0.949 489 S CB -0.587 62.699 63.200 0.143 0.000 0.774 489 S HN 0.393 nan 8.310 nan 0.000 0.510 490 V N 1.904 121.882 119.914 0.108 0.000 2.548 490 V HA -0.014 4.107 4.120 0.001 0.000 0.249 490 V C 2.420 178.506 176.094 -0.014 0.000 1.055 490 V CA 1.134 63.465 62.300 0.050 0.000 1.065 490 V CB -0.977 30.890 31.823 0.073 0.000 0.681 490 V HN 0.420 nan 8.190 nan 0.000 0.462 491 L N -0.402 120.847 121.223 0.043 0.000 2.046 491 L HA -0.234 4.106 4.340 0.001 0.000 0.208 491 L C 2.717 179.475 176.870 -0.186 0.000 1.077 491 L CA 1.825 56.686 54.840 0.035 0.000 0.747 491 L CB -0.681 41.551 42.059 0.287 0.000 0.896 491 L HN 0.485 nan 8.230 nan 0.000 0.432 492 C N 0.456 119.382 119.300 -0.623 0.000 2.429 492 C HA -0.165 4.296 4.460 0.001 0.000 0.277 492 C C 2.646 177.559 174.990 -0.128 0.000 1.262 492 C CA 1.108 59.651 59.018 -0.791 0.000 1.733 492 C CB -0.672 26.347 27.740 -1.202 0.000 2.010 492 C HN 0.503 nan 8.230 nan 0.000 0.483 493 E N -0.659 119.561 120.200 0.034 0.000 2.110 493 E HA -0.214 4.137 4.350 0.001 0.000 0.193 493 E C 2.223 178.755 176.600 -0.114 0.000 0.988 493 E CA 1.714 58.127 56.400 0.021 0.000 0.804 493 E CB -0.223 29.420 29.700 -0.096 0.000 0.745 493 E HN 0.750 nan 8.360 nan 0.000 0.458 494 C N 0.104 119.289 119.300 -0.192 0.000 2.446 494 C HA -0.113 4.347 4.460 0.001 0.000 0.277 494 C C 2.393 177.137 174.990 -0.410 0.000 1.275 494 C CA 0.343 59.190 59.018 -0.285 0.000 1.727 494 C CB -0.965 26.555 27.740 -0.367 0.000 2.010 494 C HN 0.440 nan 8.230 nan 0.000 0.486 495 Y N 0.738 120.801 120.300 -0.396 0.000 2.263 495 Y HA -0.131 4.419 4.550 0.001 0.000 0.292 495 Y C 2.434 177.708 175.900 -1.043 0.000 1.130 495 Y CA 1.773 59.451 58.100 -0.704 0.000 1.179 495 Y CB -0.554 37.388 38.460 -0.863 0.000 0.998 495 Y HN 0.389 nan 8.280 nan 0.000 0.532 496 D N -0.158 119.825 120.400 -0.694 0.000 2.084 496 D HA -0.164 4.477 4.640 0.001 0.000 0.196 496 D C 2.247 178.451 176.300 -0.159 0.000 0.985 496 D CA 1.311 55.127 54.000 -0.307 0.000 0.826 496 D CB 0.047 40.987 40.800 0.234 0.000 0.978 496 D HN 0.306 nan 8.370 nan 0.000 0.456 497 A N 0.653 123.423 122.820 -0.083 0.000 1.933 497 A HA -0.025 4.296 4.320 0.001 0.000 0.218 497 A C 2.367 179.897 177.584 -0.090 0.000 1.175 497 A CA 2.083 54.137 52.037 0.028 0.000 0.628 497 A CB -1.071 17.970 19.000 0.069 0.000 0.814 497 A HN 0.379 nan 8.150 nan 0.000 0.444 498 G N -0.855 107.892 108.800 -0.089 0.000 2.421 498 G HA2 -0.263 3.698 3.960 0.001 0.000 0.216 498 G HA3 -0.263 3.698 3.960 0.001 0.000 0.216 498 G C 1.612 176.429 174.900 -0.137 0.000 1.171 498 G CA 1.331 46.415 45.100 -0.027 0.000 0.775 498 G HN 0.513 nan 8.290 nan 0.000 0.543 499 C N 0.726 119.842 119.300 -0.307 0.000 2.462 499 C HA 0.218 4.679 4.460 0.001 0.000 0.278 499 C C 3.575 178.410 174.990 -0.258 0.000 1.253 499 C CA 1.075 59.848 59.018 -0.410 0.000 1.713 499 C CB -0.931 26.198 27.740 -1.018 0.000 2.049 499 C HN 0.559 nan 8.230 nan 0.000 0.477 500 A N -1.144 121.543 122.820 -0.221 0.000 1.898 500 A HA -0.152 4.168 4.320 0.001 0.000 0.216 500 A C 1.794 179.023 177.584 -0.592 0.000 1.181 500 A CA 1.489 53.368 52.037 -0.263 0.000 0.620 500 A CB -0.654 18.177 19.000 -0.282 0.000 0.819 500 A HN 0.799 nan 8.150 nan 0.000 0.442 501 W N -3.105 117.971 121.300 -0.374 0.000 2.699 501 W HA 0.212 4.872 4.660 0.001 0.000 0.265 501 W C 1.091 177.270 176.519 -0.567 0.000 1.210 501 W CA 0.098 57.075 57.345 -0.615 0.000 1.414 501 W CB 0.113 28.894 29.460 -1.131 0.000 1.043 501 W HN 0.327 nan 8.180 nan 0.000 0.599 502 Y N 0.776 121.163 120.300 0.146 0.000 2.555 502 Y HA 0.216 4.767 4.550 0.001 0.000 0.259 502 Y C 0.468 176.369 175.900 0.002 0.000 1.179 502 Y CA -0.800 57.334 58.100 0.056 0.000 1.230 502 Y CB -0.823 37.645 38.460 0.013 0.000 1.146 502 Y HN -0.199 nan 8.280 nan 0.000 0.526 503 E N 0.592 120.831 120.200 0.066 0.000 2.210 503 E HA -0.197 4.153 4.350 0.001 0.000 0.201 503 E C -1.275 175.344 176.600 0.032 0.000 1.339 503 E CA 0.400 56.818 56.400 0.030 0.000 0.699 503 E CB -1.171 28.550 29.700 0.035 0.000 1.126 503 E HN 0.220 nan 8.360 nan 0.000 0.355 504 L N 1.170 122.402 121.223 0.015 0.000 2.341 504 L HA 0.390 4.731 4.340 0.001 0.000 0.278 504 L C 0.449 177.308 176.870 -0.018 0.000 1.005 504 L CA -0.509 54.334 54.840 0.006 0.000 0.818 504 L CB 1.488 43.557 42.059 0.017 0.000 1.259 504 L HN 0.092 nan 8.230 nan 0.000 0.418 505 M N 4.855 124.456 119.600 0.001 0.000 2.242 505 M HA 0.213 4.693 4.480 0.001 0.000 0.344 505 M C -1.220 175.105 176.300 0.042 0.000 1.140 505 M CA -2.064 53.245 55.300 0.015 0.000 1.160 505 M CB 0.388 33.003 32.600 0.024 0.000 1.491 505 M HN 0.279 nan 8.290 nan 0.000 0.459 506 P HA -0.181 nan 4.420 nan 0.000 0.216 506 P C 1.012 178.442 177.300 0.218 0.000 1.154 506 P CA 2.165 65.383 63.100 0.196 0.000 0.865 506 P CB 0.085 31.878 31.700 0.155 0.000 0.789 507 A N -0.675 122.220 122.820 0.126 0.000 2.019 507 A HA -0.221 4.100 4.320 0.001 0.000 0.219 507 A C 2.130 179.764 177.584 0.083 0.000 1.164 507 A CA 1.593 53.694 52.037 0.107 0.000 0.644 507 A CB -1.029 18.012 19.000 0.070 0.000 0.805 507 A HN 0.201 nan 8.150 nan 0.000 0.449 508 E N -1.070 119.162 120.200 0.055 0.000 2.112 508 E HA -0.081 4.269 4.350 0.001 0.000 0.190 508 E C 1.978 178.578 176.600 -0.000 0.000 0.979 508 E CA 1.336 57.749 56.400 0.022 0.000 0.814 508 E CB -0.087 29.616 29.700 0.005 0.000 0.762 508 E HN 0.582 nan 8.360 nan 0.000 0.460 509 T N 0.249 114.794 114.554 -0.016 0.000 2.737 509 T HA -0.125 4.226 4.350 0.001 0.000 0.265 509 T C 1.948 176.587 174.700 -0.102 0.000 1.038 509 T CA 1.622 63.632 62.100 -0.150 0.000 1.144 509 T CB -0.405 68.250 68.868 -0.355 0.000 0.866 509 T HN 0.166 nan 8.240 nan 0.000 0.434 510 T N 1.944 116.558 114.554 0.101 0.000 2.759 510 T HA -0.093 4.257 4.350 0.001 0.000 0.269 510 T C 2.131 176.893 174.700 0.104 0.000 1.042 510 T CA 0.869 63.083 62.100 0.189 0.000 1.140 510 T CB -0.543 68.477 68.868 0.253 0.000 0.864 510 T HN 0.145 nan 8.240 nan 0.000 0.455 511 V N 1.255 121.209 119.914 0.068 0.000 2.307 511 V HA -0.165 3.955 4.120 0.001 0.000 0.245 511 V C 2.583 178.705 176.094 0.047 0.000 1.045 511 V CA 1.700 64.032 62.300 0.054 0.000 1.024 511 V CB -0.478 31.367 31.823 0.038 0.000 0.651 511 V HN 0.342 nan 8.190 nan 0.000 0.449 512 R N -0.661 119.850 120.500 0.019 0.000 2.115 512 R HA -0.077 4.264 4.340 0.001 0.000 0.230 512 R C 2.031 178.353 176.300 0.037 0.000 1.111 512 R CA 0.998 57.109 56.100 0.018 0.000 0.976 512 R CB -0.388 29.898 30.300 -0.024 0.000 0.870 512 R HN 0.282 nan 8.270 nan 0.000 0.445 513 L N 0.192 121.422 121.223 0.012 0.000 2.131 513 L HA -0.009 4.331 4.340 0.001 0.000 0.206 513 L C 2.251 179.207 176.870 0.144 0.000 1.087 513 L CA 1.538 56.400 54.840 0.037 0.000 0.767 513 L CB -0.636 41.416 42.059 -0.011 0.000 0.917 513 L HN -0.015 nan 8.230 nan 0.000 0.441 514 R N 0.246 120.823 120.500 0.128 0.000 2.115 514 R HA -0.053 4.288 4.340 0.001 0.000 0.230 514 R C 2.147 178.529 176.300 0.135 0.000 1.111 514 R CA 1.483 57.664 56.100 0.136 0.000 0.976 514 R CB -0.554 29.812 30.300 0.111 0.000 0.870 514 R HN 0.293 nan 8.270 nan 0.000 0.445 515 A N -0.520 122.374 122.820 0.123 0.000 1.877 515 A HA -0.201 4.120 4.320 0.001 0.000 0.216 515 A C 2.132 179.802 177.584 0.143 0.000 1.186 515 A CA 1.524 53.629 52.037 0.113 0.000 0.620 515 A CB -1.034 18.024 19.000 0.097 0.000 0.822 515 A HN 0.548 nan 8.150 nan 0.000 0.443 516 Y N 0.338 120.663 120.300 0.042 0.000 2.097 516 Y HA -0.249 4.302 4.550 0.001 0.000 0.282 516 Y C 2.397 178.343 175.900 0.077 0.000 1.152 516 Y CA 2.368 60.494 58.100 0.044 0.000 1.136 516 Y CB -0.343 38.132 38.460 0.024 0.000 0.975 516 Y HN 0.269 nan 8.280 nan 0.000 0.498 517 M N -0.036 119.786 119.600 0.369 0.000 2.358 517 M HA -0.244 4.236 4.480 0.001 0.000 0.264 517 M C 1.358 177.729 176.300 0.119 0.000 1.064 517 M CA 1.876 57.330 55.300 0.258 0.000 1.093 517 M CB -0.533 32.208 32.600 0.235 0.000 1.401 517 M HN 0.426 nan 8.290 nan 0.000 0.440 518 N N -0.686 118.069 118.700 0.093 0.000 2.424 518 N HA -0.007 4.733 4.740 0.001 0.000 0.178 518 N C -0.270 175.258 175.510 0.030 0.000 1.060 518 N CA 0.166 53.252 53.050 0.059 0.000 0.901 518 N CB 0.374 38.899 38.487 0.063 0.000 0.979 518 N HN 0.187 nan 8.380 nan 0.000 0.451 519 T N 3.156 117.709 114.554 -0.002 0.000 2.780 519 T HA 0.207 4.558 4.350 0.001 0.000 0.294 519 T C -2.276 172.410 174.700 -0.023 0.000 0.949 519 T CA -1.210 60.876 62.100 -0.023 0.000 1.074 519 T CB 1.520 70.342 68.868 -0.076 0.000 0.910 519 T HN 0.053 nan 8.240 nan 0.000 0.501 520 P HA 0.336 nan 4.420 nan 0.000 0.274 520 P C 0.754 178.072 177.300 0.030 0.000 1.231 520 P CA -0.099 63.003 63.100 0.004 0.000 0.790 520 P CB 0.684 32.372 31.700 -0.019 0.000 0.951 521 G N 0.372 109.167 108.800 -0.009 0.000 2.137 521 G HA2 -0.177 3.783 3.960 0.001 0.000 0.237 521 G HA3 -0.177 3.783 3.960 0.001 0.000 0.237 521 G C -0.342 174.623 174.900 0.108 0.000 1.002 521 G CA -0.116 45.007 45.100 0.039 0.000 0.702 521 G HN 0.466 nan 8.290 nan 0.000 0.515 522 L N 0.521 121.756 121.223 0.020 0.000 2.323 522 L HA 0.610 4.951 4.340 0.001 0.000 0.265 522 L C -1.692 175.240 176.870 0.103 0.000 1.012 522 L CA -2.589 52.240 54.840 -0.019 0.000 0.820 522 L CB 1.859 43.692 42.059 -0.377 0.000 1.334 522 L HN -0.123 nan 8.230 nan 0.000 0.427 523 P HA -0.010 nan 4.420 nan 0.000 0.267 523 P C -0.661 176.874 177.300 0.392 0.000 1.201 523 P CA 0.007 63.303 63.100 0.328 0.000 0.775 523 P CB 1.036 33.017 31.700 0.468 0.000 0.854 524 V N 2.435 122.431 119.914 0.138 0.000 2.834 524 V HA 0.607 4.727 4.120 0.001 0.000 0.313 524 V C 0.082 175.894 176.094 -0.470 0.000 1.060 524 V CA -0.201 62.073 62.300 -0.043 0.000 0.989 524 V CB 1.548 33.350 31.823 -0.035 0.000 1.041 524 V HN 1.077 nan 8.190 nan 0.000 0.459 525 C N 2.998 121.992 119.300 -0.510 0.000 3.241 525 C HA 0.625 5.085 4.460 0.001 0.000 0.312 525 C C -0.550 174.253 174.990 -0.312 0.000 1.350 525 C CA -1.058 57.538 59.018 -0.704 0.000 1.415 525 C CB 1.169 28.122 27.740 -1.311 0.000 1.770 525 C HN 0.864 nan 8.230 nan 0.000 0.466 526 Q N 1.089 120.714 119.800 -0.291 0.000 2.364 526 Q HA 0.177 4.517 4.340 0.001 0.000 0.267 526 Q C -0.333 175.576 176.000 -0.153 0.000 0.999 526 Q CA 0.413 56.072 55.803 -0.241 0.000 0.886 526 Q CB 0.594 29.063 28.738 -0.450 0.000 1.243 526 Q HN 0.695 nan 8.270 nan 0.000 0.415 527 D N 1.919 122.322 120.400 0.004 0.000 2.470 527 D HA 0.007 4.648 4.640 0.001 0.000 0.226 527 D C -0.235 176.245 176.300 0.300 0.000 1.196 527 D CA 0.309 54.387 54.000 0.130 0.000 0.979 527 D CB -0.012 40.853 40.800 0.109 0.000 1.059 527 D HN 0.570 nan 8.370 nan 0.000 0.515 528 H N 2.468 121.644 119.070 0.177 0.000 2.528 528 H HA 0.051 4.607 4.556 0.001 0.000 0.282 528 H C 1.462 176.929 175.328 0.233 0.000 1.097 528 H CA -0.618 55.535 56.048 0.176 0.000 1.121 528 H CB 1.033 30.950 29.762 0.258 0.000 1.590 528 H HN 0.236 nan 8.280 nan 0.000 0.553 529 L N 1.107 122.545 121.223 0.359 0.000 1.997 529 L HA -0.249 4.091 4.340 0.001 0.000 0.216 529 L C 2.362 179.319 176.870 0.146 0.000 1.074 529 L CA 1.772 56.812 54.840 0.332 0.000 0.763 529 L CB -0.386 41.844 42.059 0.285 0.000 0.890 529 L HN 0.357 nan 8.230 nan 0.000 0.434 530 E N -1.466 118.786 120.200 0.086 0.000 2.110 530 E HA -0.229 4.121 4.350 0.001 0.000 0.193 530 E C 2.156 178.702 176.600 -0.090 0.000 0.988 530 E CA 1.041 57.444 56.400 0.004 0.000 0.804 530 E CB -0.367 29.338 29.700 0.009 0.000 0.745 530 E HN 0.422 nan 8.360 nan 0.000 0.458 531 F N 0.083 119.882 119.950 -0.252 0.000 2.075 531 F HA -0.197 4.331 4.527 0.001 0.000 0.297 531 F C 2.004 177.529 175.800 -0.459 0.000 1.113 531 F CA 1.556 59.275 58.000 -0.468 0.000 1.218 531 F CB -0.813 37.704 39.000 -0.805 0.000 0.984 531 F HN 0.010 nan 8.300 nan 0.000 0.472 532 W N 0.881 121.811 121.300 -0.617 0.000 2.379 532 W HA -0.124 4.537 4.660 0.001 0.000 0.307 532 W C 2.688 178.723 176.519 -0.806 0.000 1.200 532 W CA 1.221 58.103 57.345 -0.771 0.000 1.297 532 W CB -0.687 28.460 29.460 -0.522 0.000 1.140 532 W HN 0.098 nan 8.180 nan 0.000 0.507 533 E N 0.415 120.182 120.200 -0.721 0.000 2.118 533 E HA -0.189 4.162 4.350 0.001 0.000 0.195 533 E C 2.346 178.853 176.600 -0.155 0.000 0.992 533 E CA 1.602 57.738 56.400 -0.439 0.000 0.804 533 E CB -0.586 29.025 29.700 -0.149 0.000 0.741 533 E HN 0.292 nan 8.360 nan 0.000 0.458 534 G N 1.051 109.730 108.800 -0.202 0.000 2.418 534 G HA2 -0.245 3.715 3.960 0.001 0.000 0.217 534 G HA3 -0.245 3.715 3.960 0.001 0.000 0.217 534 G C 1.650 176.523 174.900 -0.045 0.000 1.158 534 G CA 1.157 46.191 45.100 -0.111 0.000 0.771 534 G HN 0.351 nan 8.290 nan 0.000 0.545 535 V N -1.628 118.139 119.914 -0.244 0.000 2.453 535 V HA 0.086 4.207 4.120 0.001 0.000 0.247 535 V C 2.374 178.441 176.094 -0.045 0.000 1.048 535 V CA 1.460 63.697 62.300 -0.106 0.000 1.049 535 V CB -0.626 31.005 31.823 -0.319 0.000 0.672 535 V HN 0.202 nan 8.190 nan 0.000 0.457 536 F N 1.560 121.491 119.950 -0.033 0.000 2.407 536 F HA -0.002 4.526 4.527 0.001 0.000 0.299 536 F C 2.571 178.357 175.800 -0.022 0.000 1.097 536 F CA 1.870 59.862 58.000 -0.012 0.000 1.422 536 F CB -0.673 38.303 39.000 -0.040 0.000 1.067 536 F HN 0.137 nan 8.300 nan 0.000 0.539 537 T N -1.104 113.530 114.554 0.133 0.000 2.821 537 T HA -0.099 4.252 4.350 0.001 0.000 0.267 537 T C 2.221 176.901 174.700 -0.032 0.000 1.046 537 T CA 1.376 63.517 62.100 0.069 0.000 1.139 537 T CB -0.678 68.239 68.868 0.081 0.000 0.871 537 T HN 0.396 nan 8.240 nan 0.000 0.454 538 G N 0.520 109.262 108.800 -0.097 0.000 2.920 538 G HA2 0.113 4.074 3.960 0.001 0.000 0.208 538 G HA3 0.113 4.074 3.960 0.001 0.000 0.208 538 G C 0.389 175.081 174.900 -0.346 0.000 1.159 538 G CA -0.120 44.683 45.100 -0.495 0.000 0.784 538 G HN 0.322 nan 8.290 nan 0.000 0.535 539 L N 3.371 124.433 121.223 -0.269 0.000 2.391 539 L HA 0.253 4.593 4.340 0.001 0.000 0.249 539 L C 1.069 177.794 176.870 -0.243 0.000 1.308 539 L CA -0.368 54.114 54.840 -0.598 0.000 1.209 539 L CB -0.633 41.089 42.059 -0.562 0.000 1.401 539 L HN 0.095 nan 8.230 nan 0.000 0.416 540 T N -2.293 112.250 114.554 -0.018 0.000 2.909 540 T HA 0.275 4.626 4.350 0.001 0.000 0.289 540 T C 0.441 175.378 174.700 0.394 0.000 1.005 540 T CA -0.512 61.681 62.100 0.154 0.000 1.084 540 T CB 0.610 69.562 68.868 0.139 0.000 0.975 540 T HN 0.544 nan 8.240 nan 0.000 0.509 541 H N -0.438 118.749 119.070 0.195 0.000 2.672 541 H HA -0.142 4.415 4.556 0.001 0.000 0.325 541 H C 0.064 175.468 175.328 0.127 0.000 1.158 541 H CA 0.274 56.401 56.048 0.132 0.000 1.134 541 H CB -1.241 28.569 29.762 0.080 0.000 1.553 541 H HN 0.717 nan 8.280 nan 0.000 0.419 542 I N 1.004 121.707 120.570 0.222 0.000 2.779 542 I HA -0.002 4.169 4.170 0.001 0.000 0.285 542 I C 1.023 177.135 176.117 -0.007 0.000 1.134 542 I CA 0.109 61.470 61.300 0.102 0.000 1.398 542 I CB 0.677 38.699 38.000 0.035 0.000 1.404 542 I HN 0.247 nan 8.210 nan 0.000 0.587 543 D N 5.965 126.313 120.400 -0.087 0.000 2.336 543 D HA 0.118 4.759 4.640 0.001 0.000 0.249 543 D C 0.782 176.988 176.300 -0.156 0.000 1.213 543 D CA 0.099 53.981 54.000 -0.196 0.000 0.870 543 D CB 1.654 42.112 40.800 -0.570 0.000 1.076 543 D HN 0.721 nan 8.370 nan 0.000 0.483 544 A N 4.356 127.084 122.820 -0.153 0.000 1.986 544 A HA -0.248 4.072 4.320 0.001 0.000 0.220 544 A C 1.558 178.980 177.584 -0.271 0.000 1.171 544 A CA 1.570 53.479 52.037 -0.214 0.000 0.640 544 A CB -0.610 18.218 19.000 -0.286 0.000 0.811 544 A HN 0.774 nan 8.150 nan 0.000 0.451 545 H N -2.263 116.722 119.070 -0.142 0.000 2.395 545 H HA 0.033 4.589 4.556 0.001 0.000 0.299 545 H C 1.639 177.006 175.328 0.065 0.000 1.070 545 H CA 1.573 57.572 56.048 -0.081 0.000 1.356 545 H CB -0.179 29.504 29.762 -0.132 0.000 1.401 545 H HN 0.498 nan 8.280 nan 0.000 0.524 546 F N -0.057 119.941 119.950 0.081 0.000 2.186 546 F HA -0.075 4.453 4.527 0.001 0.000 0.299 546 F C 2.166 177.959 175.800 -0.011 0.000 1.090 546 F CA 0.459 58.482 58.000 0.038 0.000 1.307 546 F CB -0.818 38.193 39.000 0.017 0.000 1.019 546 F HN 0.162 nan 8.300 nan 0.000 0.489 547 L N 0.270 121.570 121.223 0.128 0.000 2.141 547 L HA -0.128 4.213 4.340 0.001 0.000 0.209 547 L C 2.528 179.367 176.870 -0.053 0.000 1.094 547 L CA 1.901 56.741 54.840 -0.000 0.000 0.763 547 L CB -1.044 40.973 42.059 -0.070 0.000 0.908 547 L HN 0.149 nan 8.230 nan 0.000 0.437 548 S N -1.358 114.320 115.700 -0.037 0.000 2.368 548 S HA -0.237 4.234 4.470 0.001 0.000 0.224 548 S C 1.874 176.478 174.600 0.006 0.000 1.029 548 S CA 1.163 59.331 58.200 -0.054 0.000 0.988 548 S CB -0.678 62.499 63.200 -0.038 0.000 0.838 548 S HN 0.664 nan 8.310 nan 0.000 0.462 549 Q N 1.024 120.869 119.800 0.074 0.000 2.079 549 Q HA -0.081 4.260 4.340 0.001 0.000 0.200 549 Q C 2.651 178.688 176.000 0.061 0.000 0.974 549 Q CA 1.862 57.720 55.803 0.092 0.000 0.840 549 Q CB -0.660 28.168 28.738 0.150 0.000 0.898 549 Q HN 0.930 nan 8.270 nan 0.000 0.430 550 T N -1.127 113.455 114.554 0.046 0.000 2.904 550 T HA -0.064 4.287 4.350 0.001 0.000 0.267 550 T C 1.648 176.370 174.700 0.038 0.000 1.059 550 T CA 0.840 62.953 62.100 0.022 0.000 1.137 550 T CB -0.021 68.853 68.868 0.011 0.000 0.879 550 T HN 0.111 nan 8.240 nan 0.000 0.467 551 K N 0.461 120.857 120.400 -0.006 0.000 2.057 551 K HA -0.038 4.282 4.320 0.001 0.000 0.206 551 K C 2.507 179.235 176.600 0.214 0.000 1.050 551 K CA 1.331 57.622 56.287 0.007 0.000 0.935 551 K CB -0.143 32.098 32.500 -0.432 0.000 0.715 551 K HN 0.237 nan 8.250 nan 0.000 0.439 552 Q N 0.380 120.257 119.800 0.129 0.000 2.432 552 Q HA 0.073 4.413 4.340 0.001 0.000 0.205 552 Q C 1.254 177.319 176.000 0.108 0.000 0.945 552 Q CA 0.937 56.828 55.803 0.146 0.000 0.924 552 Q CB 0.274 29.078 28.738 0.110 0.000 1.016 552 Q HN 0.054 nan 8.270 nan 0.000 0.503 553 S N -0.721 115.030 115.700 0.085 0.000 2.561 553 S HA 0.153 4.623 4.470 0.001 0.000 0.225 553 S C 1.128 175.761 174.600 0.055 0.000 0.977 553 S CA 0.590 58.823 58.200 0.055 0.000 0.926 553 S CB -0.172 63.043 63.200 0.025 0.000 0.769 553 S HN 0.629 nan 8.310 nan 0.000 0.533 554 G N 1.709 110.564 108.800 0.091 0.000 2.221 554 G HA2 -0.259 3.701 3.960 0.001 0.000 0.265 554 G HA3 -0.259 3.701 3.960 0.001 0.000 0.265 554 G C -0.171 174.754 174.900 0.041 0.000 1.041 554 G CA 0.093 45.238 45.100 0.074 0.000 0.807 554 G HN 0.444 nan 8.290 nan 0.000 0.502 555 E N -0.705 119.522 120.200 0.046 0.000 2.408 555 E HA 0.342 4.693 4.350 0.001 0.000 0.259 555 E C 1.475 178.066 176.600 -0.015 0.000 1.110 555 E CA -0.250 56.151 56.400 0.003 0.000 0.929 555 E CB 0.364 30.056 29.700 -0.013 0.000 0.971 555 E HN 0.136 nan 8.360 nan 0.000 0.438 556 N N 0.881 119.538 118.700 -0.072 0.000 2.171 556 N HA -0.057 4.684 4.740 0.001 0.000 0.184 556 N C -0.526 174.653 175.510 -0.552 0.000 1.021 556 N CA 0.888 53.770 53.050 -0.280 0.000 0.854 556 N CB 0.157 38.507 38.487 -0.228 0.000 0.994 556 N HN 0.326 nan 8.380 nan 0.000 0.426 557 F N 0.333 120.322 119.950 0.064 0.000 2.622 557 F HA 0.381 4.908 4.527 0.001 0.000 0.338 557 F C -1.607 174.268 175.800 0.126 0.000 1.334 557 F CA -1.764 56.303 58.000 0.112 0.000 1.179 557 F CB 1.835 40.899 39.000 0.106 0.000 1.471 557 F HN -0.054 nan 8.300 nan 0.000 0.576 558 P HA -0.256 nan 4.420 nan 0.000 0.218 558 P C 1.570 178.989 177.300 0.198 0.000 1.148 558 P CA 1.620 64.812 63.100 0.154 0.000 0.822 558 P CB 0.263 32.023 31.700 0.100 0.000 0.784 559 Y N 0.724 121.138 120.300 0.189 0.000 2.184 559 Y HA -0.083 4.467 4.550 0.001 0.000 0.290 559 Y C 2.562 178.673 175.900 0.352 0.000 1.129 559 Y CA 1.374 59.629 58.100 0.258 0.000 1.144 559 Y CB -0.935 37.726 38.460 0.335 0.000 0.995 559 Y HN -0.269 nan 8.280 nan 0.000 0.513 560 L N -1.392 120.134 121.223 0.505 0.000 2.131 560 L HA -0.204 4.137 4.340 0.001 0.000 0.210 560 L C 2.211 179.333 176.870 0.420 0.000 1.092 560 L CA 0.842 55.924 54.840 0.404 0.000 0.759 560 L CB -0.718 41.433 42.059 0.153 0.000 0.903 560 L HN 0.133 nan 8.230 nan 0.000 0.435 561 V N 0.170 120.249 119.914 0.276 0.000 2.283 561 V HA -0.228 3.892 4.120 0.001 0.000 0.243 561 V C 2.735 178.943 176.094 0.190 0.000 1.039 561 V CA 1.799 64.177 62.300 0.129 0.000 1.016 561 V CB -0.695 31.056 31.823 -0.120 0.000 0.650 561 V HN 0.460 nan 8.190 nan 0.000 0.449 562 A N -1.539 121.358 122.820 0.128 0.000 2.019 562 A HA -0.253 4.067 4.320 0.001 0.000 0.219 562 A C 2.109 179.761 177.584 0.112 0.000 1.164 562 A CA 1.883 53.991 52.037 0.118 0.000 0.644 562 A CB -0.664 18.371 19.000 0.059 0.000 0.805 562 A HN 0.639 nan 8.150 nan 0.000 0.449 563 Y N -0.197 120.129 120.300 0.043 0.000 2.243 563 Y HA -0.106 4.444 4.550 0.001 0.000 0.293 563 Y C 2.538 178.490 175.900 0.086 0.000 1.124 563 Y CA 1.994 60.117 58.100 0.039 0.000 1.159 563 Y CB -0.218 38.274 38.460 0.055 0.000 1.008 563 Y HN 0.417 nan 8.280 nan 0.000 0.527 564 Q N 0.365 120.279 119.800 0.190 0.000 2.224 564 Q HA -0.084 4.256 4.340 0.001 0.000 0.203 564 Q C 2.054 178.002 176.000 -0.087 0.000 0.970 564 Q CA 1.578 57.394 55.803 0.022 0.000 0.865 564 Q CB -0.415 28.428 28.738 0.175 0.000 0.922 564 Q HN 0.465 nan 8.270 nan 0.000 0.445 565 A N -0.873 121.966 122.820 0.030 0.000 1.929 565 A HA -0.100 4.220 4.320 0.001 0.000 0.216 565 A C 2.218 179.785 177.584 -0.028 0.000 1.176 565 A CA 1.650 53.615 52.037 -0.120 0.000 0.628 565 A CB -0.800 18.018 19.000 -0.303 0.000 0.816 565 A HN 0.466 nan 8.150 nan 0.000 0.444 566 T N 0.263 114.863 114.554 0.077 0.000 2.674 566 T HA -0.147 4.203 4.350 0.001 0.000 0.265 566 T C 1.998 176.619 174.700 -0.132 0.000 1.039 566 T CA 2.126 64.263 62.100 0.062 0.000 1.150 566 T CB -0.877 67.873 68.868 -0.196 0.000 0.864 566 T HN 0.683 nan 8.240 nan 0.000 0.427 567 V N -0.241 119.475 119.914 -0.329 0.000 2.720 567 V HA -0.131 3.989 4.120 0.001 0.000 0.256 567 V C 2.364 178.305 176.094 -0.255 0.000 1.082 567 V CA 1.167 63.261 62.300 -0.343 0.000 1.101 567 V CB -1.635 29.834 31.823 -0.591 0.000 0.693 567 V HN 0.549 nan 8.190 nan 0.000 0.479 568 C N 0.703 119.866 119.300 -0.227 0.000 2.518 568 C HA 0.265 4.726 4.460 0.001 0.000 0.279 568 C C 3.308 178.230 174.990 -0.112 0.000 1.279 568 C CA 0.884 59.776 59.018 -0.210 0.000 1.703 568 C CB -1.141 26.426 27.740 -0.288 0.000 2.072 568 C HN 0.709 nan 8.230 nan 0.000 0.487 569 A N 1.102 123.908 122.820 -0.024 0.000 1.859 569 A HA -0.252 4.068 4.320 0.001 0.000 0.217 569 A C 2.209 179.797 177.584 0.005 0.000 1.198 569 A CA 1.869 53.952 52.037 0.076 0.000 0.629 569 A CB -0.717 18.467 19.000 0.307 0.000 0.830 569 A HN 0.655 nan 8.150 nan 0.000 0.446 570 R N -0.822 119.666 120.500 -0.020 0.000 2.113 570 R HA -0.192 4.149 4.340 0.001 0.000 0.244 570 R C 2.229 178.487 176.300 -0.071 0.000 1.142 570 R CA 1.550 57.624 56.100 -0.043 0.000 0.953 570 R CB -0.550 29.726 30.300 -0.040 0.000 0.860 570 R HN 0.536 nan 8.270 nan 0.000 0.438 571 A N 0.377 123.140 122.820 -0.096 0.000 2.238 571 A HA -0.040 4.281 4.320 0.001 0.000 0.208 571 A C 0.466 177.892 177.584 -0.263 0.000 1.177 571 A CA 0.105 52.054 52.037 -0.146 0.000 0.804 571 A CB 0.215 19.145 19.000 -0.117 0.000 0.823 571 A HN 0.290 nan 8.150 nan 0.000 0.482 572 Q N -2.512 117.179 119.800 -0.182 0.000 2.494 572 Q HA -0.222 4.118 4.340 0.001 0.000 0.272 572 Q C 0.141 176.089 176.000 -0.088 0.000 1.145 572 Q CA 0.948 56.656 55.803 -0.157 0.000 0.943 572 Q CB -2.369 26.188 28.738 -0.302 0.000 1.338 572 Q HN 0.998 nan 8.270 nan 0.000 0.492 573 A N 0.772 123.539 122.820 -0.087 0.000 2.311 573 A HA 0.877 5.198 4.320 0.001 0.000 0.334 573 A C -2.237 175.290 177.584 -0.094 0.000 1.139 573 A CA -1.272 50.741 52.037 -0.041 0.000 0.830 573 A CB 1.254 20.196 19.000 -0.098 0.000 1.234 573 A HN 0.003 nan 8.150 nan 0.000 0.483 574 P HA 0.362 nan 4.420 nan 0.000 0.278 574 P C -2.790 174.189 177.300 -0.537 0.000 1.258 574 P CA -1.579 61.371 63.100 -0.250 0.000 0.811 574 P CB 0.520 32.171 31.700 -0.081 0.000 1.063 575 P HA 0.179 nan 4.420 nan 0.000 0.273 575 P C -2.034 174.652 177.300 -1.024 0.000 1.250 575 P CA -1.540 60.827 63.100 -1.222 0.000 0.793 575 P CB -0.758 29.935 31.700 -1.677 0.000 1.011 576 P HA -0.119 nan 4.420 nan 0.000 0.216 576 P C 0.529 177.591 177.300 -0.397 0.000 1.150 576 P CA 1.792 64.554 63.100 -0.565 0.000 0.843 576 P CB -0.006 31.430 31.700 -0.441 0.000 0.787 577 S N -4.140 111.269 115.700 -0.485 0.000 2.656 577 S HA 0.364 4.834 4.470 0.001 0.000 0.273 577 S C -1.065 173.396 174.600 -0.232 0.000 1.168 577 S CA -0.852 57.245 58.200 -0.173 0.000 0.817 577 S CB 0.254 63.498 63.200 0.073 0.000 1.146 577 S HN 0.016 nan 8.310 nan 0.000 0.475 578 W N 1.292 122.637 121.300 0.074 0.000 3.067 578 W HA 0.333 4.993 4.660 0.000 0.000 0.417 578 W C 0.550 177.190 176.519 0.201 0.000 1.029 578 W CA -0.472 56.947 57.345 0.122 0.000 1.992 578 W CB 0.368 29.857 29.460 0.048 0.000 1.122 578 W HN 0.755 nan 8.180 nan 0.000 0.681 579 D N 0.797 121.464 120.400 0.445 0.000 2.443 579 D HA -0.116 4.524 4.640 0.001 0.000 0.234 579 D C 1.213 177.673 176.300 0.267 0.000 1.172 579 D CA 0.587 54.770 54.000 0.305 0.000 0.878 579 D CB 1.240 42.191 40.800 0.252 0.000 1.204 579 D HN 0.023 nan 8.370 nan 0.000 0.453 580 Q N 2.632 122.521 119.800 0.149 0.000 2.576 580 Q HA -0.170 4.170 4.340 0.001 0.000 0.218 580 Q C 1.490 177.480 176.000 -0.017 0.000 0.983 580 Q CA 0.456 56.316 55.803 0.096 0.000 0.920 580 Q CB -0.314 28.465 28.738 0.069 0.000 0.973 580 Q HN 0.643 nan 8.270 nan 0.000 0.528 581 M N -1.581 117.917 119.600 -0.170 0.000 2.319 581 M HA -0.119 4.362 4.480 0.001 0.000 0.265 581 M C 0.260 176.177 176.300 -0.638 0.000 1.068 581 M CA 1.234 56.244 55.300 -0.483 0.000 1.118 581 M CB 0.134 32.269 32.600 -0.776 0.000 1.395 581 M HN 0.192 nan 8.290 nan 0.000 0.435 582 W N 1.099 122.396 121.300 -0.006 0.000 3.223 582 W HA 0.208 4.868 4.660 0.001 0.000 0.389 582 W C 1.446 177.977 176.519 0.019 0.000 1.118 582 W CA -0.494 56.801 57.345 -0.083 0.000 1.902 582 W CB -0.176 29.135 29.460 -0.249 0.000 1.094 582 W HN 0.199 nan 8.180 nan 0.000 0.666 583 K N 0.154 120.673 120.400 0.197 0.000 2.520 583 K HA -0.181 4.139 4.320 0.001 0.000 0.197 583 K C 1.599 178.290 176.600 0.152 0.000 1.043 583 K CA 1.468 57.878 56.287 0.204 0.000 0.944 583 K CB -1.029 31.547 32.500 0.126 0.000 0.770 583 K HN 0.403 nan 8.250 nan 0.000 0.480 584 C N -0.659 118.683 119.300 0.070 0.000 2.481 584 C HA 0.235 4.696 4.460 0.001 0.000 0.275 584 C C 1.795 176.757 174.990 -0.046 0.000 1.419 584 C CA -0.502 58.519 59.018 0.005 0.000 1.773 584 C CB -0.909 26.774 27.740 -0.096 0.000 1.862 584 C HN 0.434 nan 8.230 nan 0.000 0.530 585 L N 1.000 122.218 121.223 -0.008 0.000 2.685 585 L HA 0.362 4.703 4.340 0.001 0.000 0.233 585 L C 0.571 177.663 176.870 0.369 0.000 1.173 585 L CA -0.006 54.867 54.840 0.056 0.000 0.961 585 L CB -0.238 41.762 42.059 -0.099 0.000 1.217 585 L HN 0.288 nan 8.230 nan 0.000 0.478 586 I N 3.189 123.943 120.570 0.307 0.000 2.352 586 I HA 0.015 4.186 4.170 0.001 0.000 0.303 586 I C 0.714 176.894 176.117 0.105 0.000 1.194 586 I CA 0.413 61.821 61.300 0.180 0.000 1.518 586 I CB -0.334 37.705 38.000 0.064 0.000 1.489 586 I HN 0.390 nan 8.210 nan 0.000 0.702 587 R N 6.446 127.030 120.500 0.139 0.000 2.452 587 R HA 0.079 4.420 4.340 0.001 0.000 0.361 587 R C 0.169 176.546 176.300 0.129 0.000 0.918 587 R CA -0.282 55.878 56.100 0.101 0.000 1.080 587 R CB -1.240 29.131 30.300 0.119 0.000 1.471 587 R HN 0.597 nan 8.270 nan 0.000 0.633 588 L N -1.222 120.074 121.223 0.121 0.000 2.749 588 L HA 0.188 4.528 4.340 0.001 0.000 0.245 588 L C 1.237 178.162 176.870 0.092 0.000 1.156 588 L CA 0.333 55.284 54.840 0.184 0.000 0.890 588 L CB -0.388 41.740 42.059 0.114 0.000 1.036 588 L HN -0.036 nan 8.230 nan 0.000 0.441 589 K N 1.433 121.866 120.400 0.054 0.000 2.002 589 K HA -0.045 4.275 4.320 0.001 0.000 0.209 589 K C -0.314 176.319 176.600 0.056 0.000 1.048 589 K CA 1.589 57.896 56.287 0.032 0.000 0.930 589 K CB -1.138 31.376 32.500 0.022 0.000 0.714 589 K HN 0.438 nan 8.250 nan 0.000 0.438 590 P HA -0.031 nan 4.420 nan 0.000 0.232 590 P C 0.318 177.739 177.300 0.201 0.000 1.170 590 P CA 1.132 64.306 63.100 0.124 0.000 0.824 590 P CB 0.066 31.835 31.700 0.116 0.000 0.896 591 T N -0.762 113.897 114.554 0.175 0.000 4.029 591 T HA 0.216 4.566 4.350 0.001 0.000 0.226 591 T C 1.270 176.086 174.700 0.192 0.000 0.838 591 T CA -0.279 61.929 62.100 0.179 0.000 0.907 591 T CB -1.464 67.490 68.868 0.144 0.000 1.296 591 T HN 0.172 nan 8.240 nan 0.000 0.711 592 L N -2.666 118.657 121.223 0.166 0.000 2.638 592 L HA 0.531 4.872 4.340 0.001 0.000 0.232 592 L C 0.333 177.241 176.870 0.064 0.000 1.099 592 L CA -0.604 54.297 54.840 0.102 0.000 0.883 592 L CB -0.781 41.297 42.059 0.032 0.000 1.136 592 L HN 0.120 nan 8.230 nan 0.000 0.492 593 H N 2.791 121.867 119.070 0.010 0.000 3.392 593 H HA 0.058 4.615 4.556 0.001 0.000 0.212 593 H C 1.763 177.078 175.328 -0.023 0.000 0.853 593 H CA 1.034 57.077 56.048 -0.008 0.000 1.357 593 H CB -0.160 29.592 29.762 -0.017 0.000 1.549 593 H HN 0.515 nan 8.280 nan 0.000 0.521 594 G N 5.205 114.031 108.800 0.042 0.000 3.135 594 G HA2 -0.320 3.640 3.960 0.001 0.000 0.315 594 G HA3 -0.320 3.640 3.960 0.001 0.000 0.315 594 G C -1.272 173.627 174.900 -0.002 0.000 1.187 594 G CA 0.618 45.727 45.100 0.016 0.000 1.089 594 G HN 0.516 nan 8.290 nan 0.000 0.972 595 P HA 0.297 nan 4.420 nan 0.000 0.287 595 P C -0.376 176.880 177.300 -0.074 0.000 1.281 595 P CA 0.165 63.243 63.100 -0.038 0.000 0.781 595 P CB 1.467 33.153 31.700 -0.023 0.000 0.903 596 T N 3.711 118.189 114.554 -0.128 0.000 2.806 596 T HA 0.330 4.681 4.350 0.001 0.000 0.290 596 T C -2.255 172.334 174.700 -0.185 0.000 0.966 596 T CA -2.588 59.394 62.100 -0.197 0.000 1.060 596 T CB 0.172 68.856 68.868 -0.306 0.000 0.927 596 T HN 0.236 nan 8.240 nan 0.000 0.485 597 P HA 0.124 nan 4.420 nan 0.000 0.268 597 P C -0.030 177.126 177.300 -0.241 0.000 1.485 597 P CA -0.374 62.623 63.100 -0.172 0.000 1.102 597 P CB 0.042 31.632 31.700 -0.183 0.000 1.501 598 L N 4.900 126.002 121.223 -0.202 0.000 2.565 598 L HA -0.014 4.326 4.340 0.001 0.000 0.275 598 L C 1.289 177.994 176.870 -0.274 0.000 1.137 598 L CA -0.072 54.623 54.840 -0.241 0.000 0.915 598 L CB 0.572 42.530 42.059 -0.169 0.000 1.232 598 L HN 0.267 nan 8.230 nan 0.000 0.473 599 L N 6.367 127.305 121.223 -0.475 0.000 2.209 599 L HA 0.062 4.403 4.340 0.001 0.000 0.207 599 L C -0.194 176.293 176.870 -0.639 0.000 1.094 599 L CA 0.995 55.474 54.840 -0.602 0.000 0.790 599 L CB -0.444 41.059 42.059 -0.926 0.000 0.932 599 L HN 0.640 nan 8.230 nan 0.000 0.447 600 Y N -4.042 116.129 120.300 -0.215 0.000 2.774 600 Y HA 0.498 5.049 4.550 0.001 0.000 0.346 600 Y C -0.412 175.348 175.900 -0.233 0.000 1.222 600 Y CA -2.116 55.743 58.100 -0.401 0.000 1.088 600 Y CB 0.409 38.297 38.460 -0.952 0.000 1.354 600 Y HN -0.290 nan 8.280 nan 0.000 0.455 601 R N 1.425 121.931 120.500 0.010 0.000 2.246 601 R HA 0.546 4.886 4.340 0.001 0.000 0.332 601 R C -0.140 176.229 176.300 0.114 0.000 0.974 601 R CA -0.400 55.740 56.100 0.066 0.000 0.837 601 R CB 0.786 31.107 30.300 0.035 0.000 1.145 601 R HN 0.799 nan 8.270 nan 0.000 0.467 602 L N 1.150 122.493 121.223 0.201 0.000 2.590 602 L HA 0.336 4.677 4.340 0.001 0.000 0.227 602 L C 1.006 177.981 176.870 0.175 0.000 1.099 602 L CA 0.068 55.016 54.840 0.179 0.000 0.872 602 L CB 0.605 42.804 42.059 0.234 0.000 1.088 602 L HN 0.759 nan 8.230 nan 0.000 0.479 603 G N -0.634 108.279 108.800 0.189 0.000 2.588 603 G HA2 0.557 4.518 3.960 0.001 0.000 0.281 603 G HA3 0.557 4.518 3.960 0.001 0.000 0.281 603 G C -1.600 173.382 174.900 0.138 0.000 1.223 603 G CA 0.018 45.216 45.100 0.163 0.000 0.871 603 G HN -0.063 nan 8.290 nan 0.000 0.492 604 A N -0.280 122.618 122.820 0.130 0.000 2.409 604 A HA 0.577 4.898 4.320 0.001 0.000 0.267 604 A C -0.053 177.578 177.584 0.080 0.000 1.127 604 A CA -0.171 51.922 52.037 0.092 0.000 0.795 604 A CB 0.355 19.405 19.000 0.084 0.000 1.061 604 A HN 1.152 nan 8.150 nan 0.000 0.502 605 V N 3.771 123.707 119.914 0.037 0.000 2.383 605 V HA 0.193 4.314 4.120 0.001 0.000 0.275 605 V C 0.624 176.710 176.094 -0.013 0.000 1.036 605 V CA 0.059 62.351 62.300 -0.013 0.000 0.889 605 V CB 0.826 32.626 31.823 -0.039 0.000 0.985 605 V HN 1.098 nan 8.190 nan 0.000 0.459 606 Q N 2.633 122.418 119.800 -0.026 0.000 2.280 606 Q HA 0.224 4.564 4.340 0.001 0.000 0.228 606 Q C 0.804 176.790 176.000 -0.024 0.000 0.857 606 Q CA 0.061 55.861 55.803 -0.006 0.000 0.939 606 Q CB 0.633 29.388 28.738 0.029 0.000 1.114 606 Q HN 0.816 nan 8.270 nan 0.000 0.514 607 N N 0.842 119.499 118.700 -0.070 0.000 2.492 607 N HA 0.059 4.800 4.740 0.001 0.000 0.289 607 N C -0.659 174.807 175.510 -0.073 0.000 1.133 607 N CA -0.332 52.672 53.050 -0.076 0.000 0.961 607 N CB 0.946 39.349 38.487 -0.139 0.000 1.186 607 N HN -0.037 nan 8.380 nan 0.000 0.493 608 E N 1.254 121.423 120.200 -0.053 0.000 2.414 608 E HA 0.033 4.383 4.350 0.001 0.000 0.263 608 E C -0.230 176.329 176.600 -0.068 0.000 1.000 608 E CA 0.062 56.434 56.400 -0.047 0.000 0.914 608 E CB 1.111 30.792 29.700 -0.031 0.000 0.948 608 E HN 0.381 nan 8.360 nan 0.000 0.444 609 V N 0.172 120.047 119.914 -0.065 0.000 2.919 609 V HA 0.722 4.842 4.120 0.001 0.000 0.316 609 V C 0.012 176.071 176.094 -0.059 0.000 1.077 609 V CA -0.770 61.482 62.300 -0.081 0.000 0.977 609 V CB 2.069 33.837 31.823 -0.092 0.000 1.039 609 V HN 0.568 nan 8.190 nan 0.000 0.441 610 T N 2.201 116.717 114.554 -0.063 0.000 2.887 610 T HA 0.669 5.019 4.350 0.001 0.000 0.288 610 T C -0.195 174.483 174.700 -0.037 0.000 1.021 610 T CA -0.595 61.482 62.100 -0.039 0.000 1.000 610 T CB 1.220 70.073 68.868 -0.026 0.000 1.034 610 T HN 0.752 nan 8.240 nan 0.000 0.467 611 L N 3.957 125.169 121.223 -0.018 0.000 3.202 611 L HA 0.288 4.628 4.340 0.001 0.000 0.278 611 L C 1.619 178.498 176.870 0.015 0.000 1.268 611 L CA -0.333 54.502 54.840 -0.008 0.000 1.034 611 L CB 0.148 42.201 42.059 -0.010 0.000 1.407 611 L HN 0.797 nan 8.230 nan 0.000 0.581 612 T N -5.500 109.068 114.554 0.024 0.000 3.054 612 T HA 0.048 4.399 4.350 0.001 0.000 0.255 612 T C 0.776 175.501 174.700 0.042 0.000 1.035 612 T CA -0.190 61.925 62.100 0.025 0.000 0.941 612 T CB -0.160 68.712 68.868 0.007 0.000 1.026 612 T HN 0.217 nan 8.240 nan 0.000 0.533 613 H N 3.393 122.449 119.070 -0.023 0.000 2.848 613 H HA 0.126 4.683 4.556 0.001 0.000 0.341 613 H C -1.434 173.903 175.328 0.015 0.000 1.060 613 H CA -1.360 54.678 56.048 -0.017 0.000 1.444 613 H CB 1.635 31.374 29.762 -0.038 0.000 1.446 613 H HN -0.010 nan 8.280 nan 0.000 0.583 614 P HA -0.227 nan 4.420 nan 0.000 0.216 614 P C 1.750 179.136 177.300 0.142 0.000 1.154 614 P CA 1.034 64.088 63.100 -0.077 0.000 0.865 614 P CB 0.334 31.921 31.700 -0.189 0.000 0.789 615 I N -0.315 120.451 120.570 0.326 0.000 2.454 615 I HA -0.145 4.026 4.170 0.001 0.000 0.254 615 I C 2.134 178.433 176.117 0.303 0.000 1.156 615 I CA 1.611 63.123 61.300 0.355 0.000 1.433 615 I CB -1.986 36.259 38.000 0.408 0.000 1.082 615 I HN 0.039 nan 8.210 nan 0.000 0.432 616 T N 0.914 115.610 114.554 0.237 0.000 2.770 616 T HA -0.119 4.232 4.350 0.001 0.000 0.263 616 T C 1.918 176.699 174.700 0.136 0.000 1.039 616 T CA 1.091 63.273 62.100 0.137 0.000 1.142 616 T CB -0.065 68.846 68.868 0.073 0.000 0.868 616 T HN 0.320 nan 8.240 nan 0.000 0.435 617 K N 0.280 120.757 120.400 0.128 0.000 2.147 617 K HA -0.093 4.228 4.320 0.001 0.000 0.205 617 K C 2.063 178.731 176.600 0.113 0.000 1.049 617 K CA 1.153 57.496 56.287 0.094 0.000 0.936 617 K CB -0.284 32.259 32.500 0.072 0.000 0.722 617 K HN 0.370 nan 8.250 nan 0.000 0.446 618 Y N 1.550 121.887 120.300 0.061 0.000 2.163 618 Y HA -0.142 4.408 4.550 0.001 0.000 0.288 618 Y C 1.772 177.719 175.900 0.078 0.000 1.136 618 Y CA 1.339 59.474 58.100 0.058 0.000 1.147 618 Y CB -0.025 38.472 38.460 0.062 0.000 0.987 618 Y HN -0.090 nan 8.280 nan 0.000 0.509 619 I N -0.387 120.270 120.570 0.144 0.000 2.315 619 I HA -0.329 3.841 4.170 0.001 0.000 0.248 619 I C 2.334 178.510 176.117 0.098 0.000 1.117 619 I CA 1.407 62.792 61.300 0.141 0.000 1.404 619 I CB -0.420 37.785 38.000 0.342 0.000 1.071 619 I HN 0.294 nan 8.210 nan 0.000 0.419 620 M N 0.146 119.790 119.600 0.074 0.000 2.080 620 M HA -0.190 4.290 4.480 0.001 0.000 0.260 620 M C 2.354 178.627 176.300 -0.045 0.000 1.068 620 M CA 2.032 57.350 55.300 0.030 0.000 1.109 620 M CB -0.827 31.789 32.600 0.027 0.000 1.342 620 M HN 0.209 nan 8.290 nan 0.000 0.405 621 T N -0.061 114.443 114.554 -0.083 0.000 2.788 621 T HA -0.151 4.199 4.350 0.001 0.000 0.268 621 T C 1.917 176.513 174.700 -0.173 0.000 1.044 621 T CA 1.312 63.334 62.100 -0.130 0.000 1.139 621 T CB -0.555 68.229 68.868 -0.140 0.000 0.867 621 T HN 0.458 nan 8.240 nan 0.000 0.454 622 C N 1.151 120.318 119.300 -0.222 0.000 2.429 622 C HA -0.018 4.442 4.460 0.001 0.000 0.277 622 C C 2.814 177.756 174.990 -0.081 0.000 1.262 622 C CA 0.654 59.583 59.018 -0.147 0.000 1.733 622 C CB -1.115 26.550 27.740 -0.124 0.000 2.010 622 C HN 0.565 nan 8.230 nan 0.000 0.483 623 M N 0.676 120.198 119.600 -0.130 0.000 2.065 623 M HA -0.168 4.312 4.480 0.001 0.000 0.259 623 M C 2.386 178.473 176.300 -0.355 0.000 1.069 623 M CA 2.085 57.126 55.300 -0.432 0.000 1.110 623 M CB -0.644 31.766 32.600 -0.317 0.000 1.328 623 M HN 0.406 nan 8.290 nan 0.000 0.405 624 S N 0.908 116.480 115.700 -0.213 0.000 2.359 624 S HA -0.168 4.302 4.470 0.001 0.000 0.223 624 S C 2.118 176.615 174.600 -0.171 0.000 1.039 624 S CA 1.548 59.647 58.200 -0.169 0.000 1.042 624 S CB -0.671 62.460 63.200 -0.114 0.000 0.915 624 S HN 0.581 nan 8.310 nan 0.000 0.439 625 A N 2.012 124.738 122.820 -0.157 0.000 1.897 625 A HA -0.098 4.222 4.320 0.001 0.000 0.215 625 A C 1.695 179.187 177.584 -0.153 0.000 1.181 625 A CA 1.557 53.514 52.037 -0.133 0.000 0.620 625 A CB -0.427 18.508 19.000 -0.109 0.000 0.821 625 A HN 0.424 nan 8.150 nan 0.000 0.443 626 D N -1.301 118.979 120.400 -0.199 0.000 2.355 626 D HA 0.187 4.827 4.640 0.001 0.000 0.206 626 D C -0.469 175.609 176.300 -0.370 0.000 1.010 626 D CA 0.335 54.202 54.000 -0.223 0.000 0.875 626 D CB 0.224 40.948 40.800 -0.128 0.000 0.966 626 D HN 0.189 nan 8.370 nan 0.000 0.512 627 L N 1.311 122.237 121.223 -0.496 0.000 2.325 627 L HA 0.315 4.655 4.340 0.001 0.000 0.281 627 L C 0.334 176.996 176.870 -0.348 0.000 1.004 627 L CA -1.000 53.497 54.840 -0.572 0.000 0.823 627 L CB 2.043 43.523 42.059 -0.964 0.000 1.236 627 L HN -0.162 nan 8.230 nan 0.000 0.415 628 E N 0.000 120.054 120.200 -0.243 0.000 2.725 628 E HA 0.000 4.351 4.350 0.001 0.000 0.291 628 E CA 0.000 56.308 56.400 -0.154 0.000 0.976 628 E CB 0.000 29.637 29.700 -0.104 0.000 0.812 628 E HN 0.000 nan 8.360 nan 0.000 0.440