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 2f55_1_B DATA FIRST_RESID 190 DATA SEQUENCE PPAVPQTFQV AHLHAPTGSG KSTKVPAAYA AQGYKVLVLN PSVAATLGFG DATA SEQUENCE AYMSKAHGID PNIRTGVRTI TTGGSITYST YGKFLADGGC SGGAYDIIIC DATA SEQUENCE DECHSTDSTT ILGIGTVLDQ AETAGARLVV LATATPPGSV TVPHPNIEEI DATA SEQUENCE GLSNNGEIPF YGKAIPIEAI KGGRHLIFCH SKKKCDELAA KLTGLGLNAV DATA SEQUENCE AYYRGLDVSV IPPIGDVVVV ATDALXXXFT GDFDSVIDCN TCVTQTVDFS DATA SEQUENCE LDPTFTIETT TVPQDAVSRS QRRGRTGRGR SGIYRFVTPG ERPSGMFDSS DATA SEQUENCE VLCECYDAGC AWYELTPAET SVRLRAYLNT PGLPVCQDHL EFWESVFTGL DATA SEQUENCE THIDAHFLSQ TKQAGDNFPY LVAYQATVCA RAQAPPPSWD QMWKCLIRLK DATA SEQUENCE PTLHGPTPLL YRLGAVQNEV ILTHPITKYI MACMS 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 190 P HA 0.000 nan 4.420 nan 0.000 0.216 190 P C 0.000 177.262 177.300 -0.063 0.000 1.155 190 P CA 0.000 63.039 63.100 -0.101 0.000 0.800 190 P CB 0.000 31.557 31.700 -0.238 0.000 0.726 191 P HA 0.570 nan 4.420 nan 0.000 0.275 191 P C -0.124 177.214 177.300 0.064 0.000 1.266 191 P CA -0.599 62.538 63.100 0.062 0.000 0.793 191 P CB 0.531 32.274 31.700 0.072 0.000 1.074 192 A N 0.074 122.906 122.820 0.019 0.000 2.387 192 A HA 0.281 4.601 4.320 -0.000 0.000 0.251 192 A C 0.184 177.775 177.584 0.011 0.000 1.113 192 A CA -0.109 51.932 52.037 0.007 0.000 0.794 192 A CB -0.153 18.840 19.000 -0.012 0.000 1.069 192 A HN 0.341 nan 8.150 nan 0.000 0.506 193 V N 0.402 120.303 119.914 -0.022 0.000 2.771 193 V HA 0.172 4.291 4.120 -0.000 0.000 0.355 193 V C -2.498 173.558 176.094 -0.065 0.000 1.289 193 V CA -0.915 61.315 62.300 -0.117 0.000 1.231 193 V CB -0.234 31.392 31.823 -0.330 0.000 1.396 193 V HN 0.697 nan 8.190 nan 0.000 0.628 194 P HA -0.104 nan 4.420 nan 0.000 0.262 194 P C 0.809 178.121 177.300 0.020 0.000 1.151 194 P CA 0.663 63.760 63.100 -0.005 0.000 0.757 194 P CB 0.554 32.240 31.700 -0.024 0.000 0.754 195 Q N 1.277 121.106 119.800 0.049 0.000 2.437 195 Q HA -0.080 4.260 4.340 -0.000 0.000 0.210 195 Q C 1.457 177.503 176.000 0.076 0.000 0.972 195 Q CA 1.549 57.394 55.803 0.069 0.000 0.903 195 Q CB -0.422 28.356 28.738 0.067 0.000 0.967 195 Q HN 0.528 nan 8.270 nan 0.000 0.486 196 T N -0.964 113.636 114.554 0.077 0.000 3.000 196 T HA 0.236 4.586 4.350 -0.000 0.000 0.233 196 T C -0.184 174.645 174.700 0.216 0.000 1.036 196 T CA 0.547 62.714 62.100 0.111 0.000 1.333 196 T CB 0.054 68.978 68.868 0.092 0.000 1.048 196 T HN 0.196 nan 8.240 nan 0.000 0.425 197 F N 0.250 120.196 119.950 -0.007 0.000 2.740 197 F HA 0.498 5.025 4.527 -0.000 0.000 0.312 197 F C -1.731 174.060 175.800 -0.015 0.000 1.121 197 F CA -0.836 57.155 58.000 -0.015 0.000 0.977 197 F CB 1.184 40.179 39.000 -0.009 0.000 1.265 197 F HN 0.191 nan 8.300 nan 0.000 0.443 198 Q N 3.122 122.388 119.800 -0.889 0.000 2.527 198 Q HA 0.691 5.031 4.340 -0.000 0.000 0.280 198 Q C -2.247 173.307 176.000 -0.742 0.000 0.977 198 Q CA -0.854 54.605 55.803 -0.572 0.000 0.837 198 Q CB 2.717 31.294 28.738 -0.269 0.000 1.454 198 Q HN 0.559 nan 8.270 nan 0.000 0.387 199 V N 1.919 121.595 119.914 -0.398 0.000 2.325 199 V HA 0.686 4.805 4.120 -0.000 0.000 0.280 199 V C -0.400 175.655 176.094 -0.065 0.000 1.016 199 V CA -0.465 61.678 62.300 -0.262 0.000 0.818 199 V CB 0.899 32.648 31.823 -0.123 0.000 1.019 199 V HN 0.751 nan 8.190 nan 0.000 0.434 200 A N 4.052 126.817 122.820 -0.092 0.000 2.310 200 A HA 0.668 4.988 4.320 -0.000 0.000 0.299 200 A C -0.182 177.450 177.584 0.080 0.000 1.147 200 A CA -0.435 51.615 52.037 0.023 0.000 0.818 200 A CB 0.331 19.306 19.000 -0.040 0.000 1.096 200 A HN 0.881 nan 8.150 nan 0.000 0.495 201 H N 2.148 121.187 119.070 -0.052 0.000 2.541 201 H HA 0.313 4.869 4.556 -0.000 0.000 0.316 201 H C -1.192 174.189 175.328 0.088 0.000 1.043 201 H CA -0.539 55.537 56.048 0.047 0.000 1.232 201 H CB 1.638 31.381 29.762 -0.031 0.000 1.406 201 H HN 0.449 nan 8.280 nan 0.000 0.469 202 L N 5.440 126.804 121.223 0.236 0.000 2.494 202 L HA 0.160 4.500 4.340 -0.000 0.000 0.251 202 L C -0.533 176.476 176.870 0.232 0.000 1.119 202 L CA -0.639 54.301 54.840 0.166 0.000 1.026 202 L CB -0.534 41.561 42.059 0.061 0.000 1.370 202 L HN 0.540 nan 8.230 nan 0.000 0.426 203 H N 3.161 122.239 119.070 0.013 0.000 3.216 203 H HA 0.594 5.150 4.556 -0.000 0.000 0.263 203 H C 0.191 175.512 175.328 -0.012 0.000 1.601 203 H CA 0.239 56.290 56.048 0.004 0.000 1.509 203 H CB -0.213 29.555 29.762 0.010 0.000 1.759 203 H HN 0.598 nan 8.280 nan 0.000 0.533 204 A N 4.387 127.246 122.820 0.064 0.000 2.356 204 A HA 0.618 4.938 4.320 -0.000 0.000 0.323 204 A C -2.215 175.366 177.584 -0.005 0.000 1.119 204 A CA -1.788 50.264 52.037 0.024 0.000 0.790 204 A CB 1.319 20.329 19.000 0.016 0.000 1.273 204 A HN 0.340 nan 8.150 nan 0.000 0.452 205 P HA 0.164 nan 4.420 nan 0.000 0.274 205 P C 0.386 177.681 177.300 -0.007 0.000 1.264 205 P CA 0.146 63.222 63.100 -0.039 0.000 0.795 205 P CB 0.034 31.684 31.700 -0.083 0.000 1.064 206 T N -4.771 109.788 114.554 0.009 0.000 2.860 206 T HA 0.347 4.696 4.350 -0.000 0.000 0.299 206 T C 1.264 175.993 174.700 0.049 0.000 1.045 206 T CA 0.395 62.518 62.100 0.040 0.000 1.071 206 T CB -0.570 68.337 68.868 0.065 0.000 0.985 206 T HN 0.851 nan 8.240 nan 0.000 0.537 207 G N 0.848 109.676 108.800 0.048 0.000 2.212 207 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.267 207 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.267 207 G C 0.952 175.873 174.900 0.034 0.000 1.002 207 G CA 0.867 45.993 45.100 0.044 0.000 0.729 207 G HN 1.253 nan 8.290 nan 0.000 0.517 208 S N -0.559 115.154 115.700 0.021 0.000 2.562 208 S HA 0.368 4.837 4.470 -0.000 0.000 0.221 208 S C 2.129 176.741 174.600 0.019 0.000 0.975 208 S CA 1.543 59.756 58.200 0.021 0.000 0.918 208 S CB -0.371 62.836 63.200 0.012 0.000 0.772 208 S HN 2.300 nan 8.310 nan 0.000 0.531 209 G N 1.503 110.300 108.800 -0.005 0.000 2.141 209 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.231 209 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.231 209 G C 0.630 175.499 174.900 -0.051 0.000 0.984 209 G CA 0.506 45.602 45.100 -0.008 0.000 0.660 209 G HN 0.591 nan 8.290 nan 0.000 0.525 210 K N 1.440 121.795 120.400 -0.075 0.000 2.059 210 K HA -0.112 4.208 4.320 -0.000 0.000 0.212 210 K C 2.147 178.656 176.600 -0.153 0.000 1.050 210 K CA 2.414 58.646 56.287 -0.091 0.000 0.927 210 K CB -0.951 31.495 32.500 -0.089 0.000 0.714 210 K HN 1.127 nan 8.250 nan 0.000 0.447 211 S N -1.752 113.772 115.700 -0.292 0.000 2.583 211 S HA 0.230 4.700 4.470 -0.000 0.000 0.239 211 S C 1.041 175.479 174.600 -0.271 0.000 0.966 211 S CA 0.166 58.137 58.200 -0.383 0.000 0.973 211 S CB 0.236 62.956 63.200 -0.800 0.000 0.794 211 S HN 0.435 nan 8.310 nan 0.000 0.463 212 T N -0.033 114.438 114.554 -0.138 0.000 3.602 212 T HA 0.282 4.632 4.350 -0.000 0.000 0.287 212 T C 1.287 175.972 174.700 -0.026 0.000 0.967 212 T CA 0.293 62.392 62.100 -0.002 0.000 1.111 212 T CB -0.214 68.672 68.868 0.030 0.000 1.156 212 T HN 0.240 nan 8.240 nan 0.000 0.470 213 K N 0.851 121.266 120.400 0.025 0.000 2.005 213 K HA 0.072 4.392 4.320 -0.000 0.000 0.206 213 K C 2.139 178.755 176.600 0.026 0.000 1.044 213 K CA 1.510 57.832 56.287 0.058 0.000 0.942 213 K CB -0.360 32.223 32.500 0.138 0.000 0.727 213 K HN 0.202 nan 8.250 nan 0.000 0.439 214 V N 2.757 122.688 119.914 0.028 0.000 2.250 214 V HA -0.261 3.859 4.120 -0.000 0.000 0.250 214 V C -0.904 175.285 176.094 0.158 0.000 1.060 214 V CA 2.309 64.644 62.300 0.059 0.000 1.030 214 V CB -1.569 30.306 31.823 0.087 0.000 0.643 214 V HN 0.408 nan 8.190 nan 0.000 0.445 215 P HA -0.230 nan 4.420 nan 0.000 0.214 215 P C 1.735 179.105 177.300 0.117 0.000 1.163 215 P CA 2.563 65.727 63.100 0.107 0.000 0.883 215 P CB -0.204 31.451 31.700 -0.075 0.000 0.788 216 A N 0.766 123.600 122.820 0.023 0.000 1.927 216 A HA -0.224 4.096 4.320 -0.000 0.000 0.220 216 A C 2.561 180.175 177.584 0.049 0.000 1.185 216 A CA 2.955 54.992 52.037 -0.000 0.000 0.639 216 A CB -1.693 17.217 19.000 -0.149 0.000 0.820 216 A HN 0.279 nan 8.150 nan 0.000 0.451 217 A N -1.203 121.629 122.820 0.021 0.000 1.859 217 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 217 A C 2.069 179.640 177.584 -0.022 0.000 1.198 217 A CA 1.850 53.860 52.037 -0.045 0.000 0.629 217 A CB -1.081 17.818 19.000 -0.169 0.000 0.830 217 A HN 0.595 nan 8.150 nan 0.000 0.446 218 Y N -0.228 120.104 120.300 0.054 0.000 2.114 218 Y HA -0.171 4.378 4.550 -0.000 0.000 0.282 218 Y C 2.788 178.788 175.900 0.166 0.000 1.165 218 Y CA 1.237 59.409 58.100 0.119 0.000 1.148 218 Y CB -0.703 37.770 38.460 0.022 0.000 0.972 218 Y HN 0.319 nan 8.280 nan 0.000 0.504 219 A N -0.552 122.413 122.820 0.242 0.000 2.264 219 A HA 0.248 4.568 4.320 -0.000 0.000 0.207 219 A C 1.837 179.480 177.584 0.099 0.000 1.196 219 A CA 1.039 53.168 52.037 0.153 0.000 0.778 219 A CB -0.983 18.077 19.000 0.101 0.000 0.779 219 A HN 0.349 nan 8.150 nan 0.000 0.483 220 A N -1.249 121.627 122.820 0.093 0.000 2.503 220 A HA 0.333 4.652 4.320 -0.000 0.000 0.263 220 A C 1.032 178.622 177.584 0.009 0.000 1.258 220 A CA -0.051 52.013 52.037 0.044 0.000 0.936 220 A CB 0.101 19.125 19.000 0.041 0.000 1.070 220 A HN 0.501 nan 8.150 nan 0.000 0.522 221 Q N -1.336 118.463 119.800 -0.002 0.000 2.112 221 Q HA 0.311 4.651 4.340 -0.000 0.000 0.222 221 Q C 0.994 176.783 176.000 -0.351 0.000 0.798 221 Q CA 0.241 55.953 55.803 -0.152 0.000 1.060 221 Q CB 0.978 29.651 28.738 -0.107 0.000 1.184 221 Q HN 0.811 nan 8.270 nan 0.000 0.475 222 G N 0.662 109.357 108.800 -0.174 0.000 2.284 222 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.247 222 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.247 222 G C -0.135 174.703 174.900 -0.103 0.000 1.012 222 G CA -0.171 44.830 45.100 -0.165 0.000 0.618 222 G HN 0.316 nan 8.290 nan 0.000 0.521 223 Y N 2.475 122.808 120.300 0.054 0.000 2.610 223 Y HA 0.389 4.939 4.550 -0.000 0.000 0.332 223 Y C 1.338 177.263 175.900 0.042 0.000 1.201 223 Y CA 0.086 58.219 58.100 0.055 0.000 1.465 223 Y CB 0.559 39.078 38.460 0.098 0.000 1.283 223 Y HN 0.154 nan 8.280 nan 0.000 0.563 224 K N 3.151 123.668 120.400 0.194 0.000 2.248 224 K HA 0.558 4.878 4.320 -0.000 0.000 0.281 224 K C -0.935 175.758 176.600 0.155 0.000 1.054 224 K CA -0.541 55.824 56.287 0.129 0.000 0.903 224 K CB 1.353 33.885 32.500 0.053 0.000 1.077 224 K HN 0.323 nan 8.250 nan 0.000 0.474 225 V N 3.910 123.893 119.914 0.116 0.000 2.881 225 V HA 0.509 4.629 4.120 -0.000 0.000 0.316 225 V C -0.449 175.579 176.094 -0.111 0.000 1.070 225 V CA -1.143 61.143 62.300 -0.022 0.000 0.976 225 V CB 2.082 33.832 31.823 -0.120 0.000 1.038 225 V HN 0.712 nan 8.190 nan 0.000 0.446 226 L N 3.059 124.051 121.223 -0.384 0.000 2.439 226 L HA 0.722 5.062 4.340 -0.000 0.000 0.270 226 L C -1.565 174.933 176.870 -0.619 0.000 0.972 226 L CA -0.388 54.036 54.840 -0.694 0.000 0.836 226 L CB 1.900 43.198 42.059 -1.269 0.000 1.255 226 L HN 0.474 nan 8.230 nan 0.000 0.404 227 V N 5.715 125.241 119.914 -0.647 0.000 2.495 227 V HA 0.515 4.635 4.120 -0.000 0.000 0.298 227 V C -0.111 175.678 176.094 -0.508 0.000 1.031 227 V CA -0.478 61.469 62.300 -0.588 0.000 0.871 227 V CB 1.768 33.158 31.823 -0.721 0.000 0.988 227 V HN 0.609 nan 8.190 nan 0.000 0.432 228 L N 3.965 124.860 121.223 -0.547 0.000 2.334 228 L HA 0.670 5.010 4.340 -0.000 0.000 0.273 228 L C -0.382 176.110 176.870 -0.630 0.000 1.013 228 L CA -0.390 54.016 54.840 -0.723 0.000 0.816 228 L CB 1.950 43.315 42.059 -1.155 0.000 1.278 228 L HN 0.706 nan 8.230 nan 0.000 0.431 229 N N 0.782 119.160 118.700 -0.537 0.000 2.371 229 N HA 0.350 5.090 4.740 -0.000 0.000 0.280 229 N C -2.170 173.336 175.510 -0.007 0.000 1.084 229 N CA -1.095 51.851 53.050 -0.174 0.000 0.892 229 N CB 2.731 41.242 38.487 0.040 0.000 1.653 229 N HN 0.215 nan 8.380 nan 0.000 0.480 230 P HA -0.112 nan 4.420 nan 0.000 0.218 230 P C -0.414 176.956 177.300 0.117 0.000 1.148 230 P CA 1.088 64.323 63.100 0.225 0.000 0.822 230 P CB 0.136 31.912 31.700 0.127 0.000 0.784 231 S N -1.794 113.957 115.700 0.086 0.000 2.537 231 S HA 0.390 4.860 4.470 -0.000 0.000 0.301 231 S C 1.090 175.706 174.600 0.026 0.000 1.092 231 S CA -0.914 57.320 58.200 0.056 0.000 1.048 231 S CB 1.860 65.096 63.200 0.060 0.000 1.053 231 S HN -0.204 nan 8.310 nan 0.000 0.501 232 V N 2.031 121.947 119.914 0.004 0.000 2.229 232 V HA -0.095 4.025 4.120 -0.000 0.000 0.243 232 V C 2.936 178.999 176.094 -0.052 0.000 1.042 232 V CA 2.264 64.553 62.300 -0.018 0.000 1.000 232 V CB -1.510 30.298 31.823 -0.025 0.000 0.637 232 V HN 1.080 nan 8.190 nan 0.000 0.446 233 A N -0.303 122.476 122.820 -0.069 0.000 2.159 233 A HA -0.193 4.127 4.320 -0.000 0.000 0.222 233 A C 2.207 179.688 177.584 -0.172 0.000 1.163 233 A CA 2.341 54.309 52.037 -0.116 0.000 0.664 233 A CB -0.567 18.361 19.000 -0.120 0.000 0.803 233 A HN 0.640 nan 8.150 nan 0.000 0.470 234 A N -2.118 120.613 122.820 -0.149 0.000 1.924 234 A HA 0.159 4.479 4.320 -0.000 0.000 0.211 234 A C 2.205 179.613 177.584 -0.293 0.000 1.198 234 A CA 1.642 53.499 52.037 -0.301 0.000 0.657 234 A CB -0.828 18.152 19.000 -0.033 0.000 0.852 234 A HN 0.361 nan 8.150 nan 0.000 0.454 235 T N 0.747 115.276 114.554 -0.042 0.000 2.520 235 T HA -0.147 4.202 4.350 -0.000 0.000 0.258 235 T C 1.738 176.391 174.700 -0.078 0.000 1.125 235 T CA 1.818 63.945 62.100 0.045 0.000 1.206 235 T CB -0.506 68.391 68.868 0.049 0.000 0.864 235 T HN 0.167 nan 8.240 nan 0.000 0.400 236 L N 1.168 122.341 121.223 -0.084 0.000 2.211 236 L HA -0.109 4.231 4.340 -0.000 0.000 0.216 236 L C 2.457 179.230 176.870 -0.162 0.000 1.092 236 L CA 1.799 56.580 54.840 -0.098 0.000 0.767 236 L CB -1.405 40.606 42.059 -0.081 0.000 0.894 236 L HN 0.413 nan 8.230 nan 0.000 0.437 237 G N -1.249 107.387 108.800 -0.274 0.000 2.637 237 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.215 237 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.215 237 G C 1.333 176.036 174.900 -0.327 0.000 1.289 237 G CA 0.726 45.605 45.100 -0.369 0.000 0.816 237 G HN 0.270 nan 8.290 nan 0.000 0.580 238 F N 1.989 121.816 119.950 -0.204 0.000 2.141 238 F HA -0.133 4.394 4.527 -0.000 0.000 0.300 238 F C 2.946 178.486 175.800 -0.432 0.000 1.079 238 F CA 0.852 58.651 58.000 -0.336 0.000 1.264 238 F CB -1.204 37.478 39.000 -0.531 0.000 1.011 238 F HN 0.207 nan 8.300 nan 0.000 0.487 239 G N -1.003 107.617 108.800 -0.300 0.000 2.516 239 G HA2 -0.090 3.869 3.960 -0.000 0.000 0.221 239 G HA3 -0.090 3.869 3.960 -0.000 0.000 0.221 239 G C 1.701 176.555 174.900 -0.076 0.000 1.107 239 G CA 1.076 46.045 45.100 -0.218 0.000 0.747 239 G HN 0.562 nan 8.290 nan 0.000 0.567 240 A N -0.283 122.514 122.820 -0.039 0.000 1.944 240 A HA 0.282 4.602 4.320 -0.000 0.000 0.209 240 A C 2.003 179.626 177.584 0.066 0.000 1.328 240 A CA 0.931 52.973 52.037 0.008 0.000 0.693 240 A CB -0.637 18.360 19.000 -0.003 0.000 0.994 240 A HN 0.324 nan 8.150 nan 0.000 0.485 241 Y N -0.016 120.272 120.300 -0.021 0.000 2.425 241 Y HA -0.211 4.339 4.550 -0.000 0.000 0.285 241 Y C 1.913 177.864 175.900 0.085 0.000 1.170 241 Y CA 2.069 60.193 58.100 0.040 0.000 1.304 241 Y CB -0.222 38.281 38.460 0.071 0.000 0.972 241 Y HN 0.312 nan 8.280 nan 0.000 0.558 242 M N -1.391 118.325 119.600 0.193 0.000 2.558 242 M HA 0.023 4.502 4.480 -0.000 0.000 0.255 242 M C 2.092 178.432 176.300 0.068 0.000 1.113 242 M CA 1.163 56.537 55.300 0.123 0.000 1.097 242 M CB -0.183 32.456 32.600 0.065 0.000 1.426 242 M HN 0.187 nan 8.290 nan 0.000 0.488 243 S N -0.501 115.218 115.700 0.032 0.000 2.655 243 S HA 0.155 4.625 4.470 -0.000 0.000 0.231 243 S C 1.136 175.731 174.600 -0.009 0.000 1.044 243 S CA -0.026 58.188 58.200 0.024 0.000 0.910 243 S CB -0.035 63.177 63.200 0.020 0.000 0.833 243 S HN 0.399 nan 8.310 nan 0.000 0.581 244 K N 1.890 122.270 120.400 -0.034 0.000 2.715 244 K HA 0.409 4.729 4.320 -0.000 0.000 0.248 244 K C -0.631 175.889 176.600 -0.134 0.000 1.276 244 K CA 0.570 56.821 56.287 -0.059 0.000 1.209 244 K CB -0.578 31.897 32.500 -0.041 0.000 1.509 244 K HN 0.367 nan 8.250 nan 0.000 0.261 245 A N 1.858 124.592 122.820 -0.143 0.000 2.155 245 A HA 0.018 4.338 4.320 -0.000 0.000 0.227 245 A C -0.293 177.158 177.584 -0.220 0.000 2.879 245 A CA -0.478 51.414 52.037 -0.242 0.000 1.908 245 A CB -1.108 17.637 19.000 -0.425 0.000 0.202 245 A HN 0.731 nan 8.150 nan 0.000 0.800 246 H N -1.227 117.764 119.070 -0.132 0.000 2.825 246 H HA 0.104 4.660 4.556 -0.000 0.000 0.198 246 H C 1.256 176.568 175.328 -0.026 0.000 1.061 246 H CA 0.919 56.926 56.048 -0.068 0.000 0.904 246 H CB 0.205 29.940 29.762 -0.045 0.000 1.170 246 H HN 1.876 nan 8.280 nan 0.000 0.640 247 G N 2.169 111.017 108.800 0.080 0.000 2.273 247 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.280 247 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.280 247 G C 0.061 174.999 174.900 0.065 0.000 1.047 247 G CA 0.898 46.030 45.100 0.053 0.000 0.869 247 G HN 0.400 nan 8.290 nan 0.000 0.502 248 I N -0.548 120.067 120.570 0.074 0.000 2.647 248 I HA 0.429 4.599 4.170 -0.000 0.000 0.295 248 I C -1.311 174.846 176.117 0.067 0.000 1.078 248 I CA -1.105 60.238 61.300 0.071 0.000 1.048 248 I CB 1.843 39.892 38.000 0.081 0.000 1.239 248 I HN -0.073 nan 8.210 nan 0.000 0.421 249 D N 8.271 128.709 120.400 0.064 0.000 2.458 249 D HA 0.316 4.956 4.640 -0.000 0.000 0.258 249 D C -2.423 173.927 176.300 0.084 0.000 1.134 249 D CA -1.007 53.030 54.000 0.062 0.000 0.915 249 D CB 1.182 42.008 40.800 0.044 0.000 1.028 249 D HN 0.265 nan 8.370 nan 0.000 0.508 250 P HA 0.159 nan 4.420 nan 0.000 0.278 250 P C -0.396 176.988 177.300 0.141 0.000 1.238 250 P CA -0.566 62.636 63.100 0.171 0.000 0.794 250 P CB 1.160 33.062 31.700 0.337 0.000 0.955 251 N N 1.914 120.691 118.700 0.130 0.000 2.518 251 N HA 0.237 4.977 4.740 -0.000 0.000 0.266 251 N C -0.168 175.417 175.510 0.125 0.000 1.196 251 N CA 0.012 53.125 53.050 0.105 0.000 0.947 251 N CB 0.162 38.710 38.487 0.100 0.000 1.098 251 N HN 0.302 nan 8.380 nan 0.000 0.450 252 I N 1.759 122.386 120.570 0.095 0.000 2.437 252 I HA 0.246 4.416 4.170 -0.000 0.000 0.279 252 I C 0.119 176.276 176.117 0.067 0.000 1.028 252 I CA -0.381 60.976 61.300 0.095 0.000 1.142 252 I CB 0.617 38.655 38.000 0.064 0.000 1.266 252 I HN 0.359 nan 8.210 nan 0.000 0.461 253 R N 4.089 124.629 120.500 0.067 0.000 2.254 253 R HA 0.704 5.044 4.340 -0.000 0.000 0.318 253 R C -0.502 175.821 176.300 0.038 0.000 1.031 253 R CA -0.022 56.110 56.100 0.053 0.000 0.905 253 R CB 1.429 31.766 30.300 0.062 0.000 1.050 253 R HN 0.577 nan 8.270 nan 0.000 0.456 254 T N 0.280 114.851 114.554 0.029 0.000 2.769 254 T HA 0.208 4.558 4.350 -0.000 0.000 0.306 254 T C 0.884 175.591 174.700 0.010 0.000 1.400 254 T CA -0.495 61.614 62.100 0.016 0.000 1.007 254 T CB 1.632 70.504 68.868 0.006 0.000 1.392 254 T HN 0.613 nan 8.240 nan 0.000 0.500 255 G N 0.244 109.043 108.800 -0.002 0.000 2.396 255 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.214 255 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.214 255 G C 1.553 176.450 174.900 -0.005 0.000 1.166 255 G CA 1.192 46.288 45.100 -0.008 0.000 0.793 255 G HN 0.823 nan 8.290 nan 0.000 0.533 256 V N -2.271 117.638 119.914 -0.010 0.000 3.306 256 V HA 0.499 4.619 4.120 -0.000 0.000 0.264 256 V C 0.707 176.797 176.094 -0.007 0.000 1.149 256 V CA 0.642 62.936 62.300 -0.010 0.000 1.143 256 V CB -0.504 31.309 31.823 -0.017 0.000 0.767 256 V HN 0.196 nan 8.190 nan 0.000 0.476 257 R N -0.781 119.718 120.500 -0.003 0.000 2.634 257 R HA 0.626 4.966 4.340 -0.000 0.000 0.263 257 R C -1.524 174.782 176.300 0.011 0.000 1.060 257 R CA 0.291 56.392 56.100 0.001 0.000 0.898 257 R CB 2.096 32.393 30.300 -0.006 0.000 1.253 257 R HN 0.288 nan 8.270 nan 0.000 0.461 258 T N 4.143 118.706 114.554 0.016 0.000 3.109 258 T HA 0.558 4.907 4.350 -0.000 0.000 0.311 258 T C -0.896 173.820 174.700 0.027 0.000 1.011 258 T CA -0.496 61.620 62.100 0.025 0.000 1.026 258 T CB 0.702 69.586 68.868 0.027 0.000 1.047 258 T HN 0.388 nan 8.240 nan 0.000 0.448 259 I N 3.047 123.638 120.570 0.035 0.000 2.478 259 I HA 0.459 4.629 4.170 -0.000 0.000 0.287 259 I C 0.114 176.258 176.117 0.044 0.000 1.042 259 I CA -0.855 60.465 61.300 0.034 0.000 1.067 259 I CB 2.258 40.277 38.000 0.032 0.000 1.233 259 I HN 0.668 nan 8.210 nan 0.000 0.431 260 T N 0.267 114.845 114.554 0.039 0.000 2.770 260 T HA 0.429 4.779 4.350 -0.000 0.000 0.283 260 T C 0.092 174.815 174.700 0.037 0.000 0.988 260 T CA -0.415 61.711 62.100 0.043 0.000 0.957 260 T CB 1.873 70.764 68.868 0.039 0.000 0.930 260 T HN 0.532 nan 8.240 nan 0.000 0.443 261 T N 2.383 116.963 114.554 0.043 0.000 3.082 261 T HA 0.537 4.886 4.350 -0.000 0.000 0.235 261 T C 1.492 176.211 174.700 0.033 0.000 0.991 261 T CA 0.755 62.877 62.100 0.037 0.000 1.220 261 T CB -0.294 68.601 68.868 0.046 0.000 0.909 261 T HN 1.263 nan 8.240 nan 0.000 0.424 262 G N 0.698 109.521 108.800 0.039 0.000 2.276 262 G HA2 0.099 4.059 3.960 -0.000 0.000 0.177 262 G HA3 0.099 4.059 3.960 -0.000 0.000 0.177 262 G C 0.330 175.249 174.900 0.032 0.000 1.017 262 G CA -0.199 44.918 45.100 0.028 0.000 0.750 262 G HN 0.749 nan 8.290 nan 0.000 0.506 263 G N 0.399 109.228 108.800 0.048 0.000 2.569 263 G HA2 0.514 4.474 3.960 -0.000 0.000 0.249 263 G HA3 0.514 4.474 3.960 -0.000 0.000 0.249 263 G C 1.009 175.945 174.900 0.059 0.000 1.216 263 G CA 0.747 45.879 45.100 0.054 0.000 0.845 263 G HN 1.248 nan 8.290 nan 0.000 0.568 264 S N -0.517 115.218 115.700 0.057 0.000 2.768 264 S HA 0.347 4.817 4.470 -0.000 0.000 0.246 264 S C 0.046 174.696 174.600 0.083 0.000 1.006 264 S CA -0.313 57.926 58.200 0.066 0.000 1.075 264 S CB -0.440 62.793 63.200 0.054 0.000 0.786 264 S HN 0.284 nan 8.310 nan 0.000 0.468 265 I N 1.335 121.951 120.570 0.076 0.000 2.531 265 I HA 0.269 4.439 4.170 -0.000 0.000 0.283 265 I C -0.686 175.440 176.117 0.015 0.000 1.083 265 I CA 0.011 61.317 61.300 0.010 0.000 1.071 265 I CB 2.170 40.182 38.000 0.020 0.000 1.210 265 I HN 0.008 nan 8.210 nan 0.000 0.450 266 T N 5.629 120.148 114.554 -0.060 0.000 2.788 266 T HA 0.408 4.758 4.350 -0.000 0.000 0.296 266 T C -0.711 173.869 174.700 -0.200 0.000 1.009 266 T CA -0.288 61.790 62.100 -0.036 0.000 0.949 266 T CB 0.111 69.011 68.868 0.054 0.000 0.946 266 T HN 0.110 nan 8.240 nan 0.000 0.453 267 Y N 3.119 123.387 120.300 -0.055 0.000 2.518 267 Y HA 0.440 4.990 4.550 -0.000 0.000 0.344 267 Y C 1.124 176.982 175.900 -0.071 0.000 0.982 267 Y CA -0.313 57.744 58.100 -0.072 0.000 1.234 267 Y CB 0.582 39.042 38.460 0.000 0.000 1.114 267 Y HN 0.707 nan 8.280 nan 0.000 0.515 268 S N 1.408 117.094 115.700 -0.024 0.000 2.823 268 S HA 0.838 5.307 4.470 -0.000 0.000 0.316 268 S C -0.155 174.392 174.600 -0.088 0.000 1.116 268 S CA -0.468 57.715 58.200 -0.029 0.000 0.911 268 S CB 1.720 64.897 63.200 -0.038 0.000 1.276 268 S HN 0.429 nan 8.310 nan 0.000 0.565 269 T N -1.631 112.885 114.554 -0.063 0.000 2.930 269 T HA 0.569 4.919 4.350 -0.000 0.000 0.290 269 T C 0.242 174.915 174.700 -0.046 0.000 1.052 269 T CA -0.571 61.470 62.100 -0.098 0.000 1.017 269 T CB 0.583 69.445 68.868 -0.011 0.000 1.137 269 T HN 0.531 nan 8.240 nan 0.000 0.511 270 Y N 1.595 121.886 120.300 -0.015 0.000 2.030 270 Y HA -0.018 4.531 4.550 -0.000 0.000 0.274 270 Y C 2.872 178.774 175.900 0.003 0.000 1.153 270 Y CA 2.348 60.455 58.100 0.013 0.000 1.115 270 Y CB -1.242 37.182 38.460 -0.060 0.000 0.969 270 Y HN 0.926 nan 8.280 nan 0.000 0.488 271 G N -0.299 108.580 108.800 0.131 0.000 2.628 271 G HA2 -0.401 3.559 3.960 -0.000 0.000 0.217 271 G HA3 -0.401 3.559 3.960 -0.000 0.000 0.217 271 G C 1.652 176.589 174.900 0.062 0.000 1.240 271 G CA 1.575 46.697 45.100 0.037 0.000 0.792 271 G HN 0.285 nan 8.290 nan 0.000 0.593 272 K N 0.188 120.625 120.400 0.062 0.000 2.286 272 K HA -0.104 4.216 4.320 -0.000 0.000 0.203 272 K C 1.956 178.615 176.600 0.099 0.000 1.045 272 K CA 1.112 57.438 56.287 0.064 0.000 0.935 272 K CB -0.545 31.983 32.500 0.046 0.000 0.737 272 K HN 0.332 nan 8.250 nan 0.000 0.460 273 F N 0.072 119.992 119.950 -0.050 0.000 2.187 273 F HA 0.063 4.590 4.527 -0.000 0.000 0.295 273 F C 1.403 177.165 175.800 -0.063 0.000 1.091 273 F CA 1.079 59.041 58.000 -0.064 0.000 1.308 273 F CB -0.230 38.711 39.000 -0.099 0.000 1.030 273 F HN -0.034 nan 8.300 nan 0.000 0.487 274 L N 0.131 121.140 121.223 -0.357 0.000 2.093 274 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 274 L C 2.820 179.565 176.870 -0.207 0.000 1.085 274 L CA 1.072 55.585 54.840 -0.545 0.000 0.755 274 L CB -1.167 40.340 42.059 -0.921 0.000 0.904 274 L HN 0.249 nan 8.230 nan 0.000 0.435 275 A N -0.331 122.496 122.820 0.012 0.000 1.865 275 A HA -0.255 4.065 4.320 -0.000 0.000 0.217 275 A C 1.834 179.429 177.584 0.019 0.000 1.191 275 A CA 1.952 54.064 52.037 0.125 0.000 0.623 275 A CB -0.633 18.434 19.000 0.112 0.000 0.826 275 A HN 0.367 nan 8.150 nan 0.000 0.444 276 D N -0.869 119.513 120.400 -0.029 0.000 2.379 276 D HA 0.174 4.814 4.640 -0.000 0.000 0.243 276 D C 1.284 177.538 176.300 -0.077 0.000 1.088 276 D CA 1.107 55.093 54.000 -0.023 0.000 0.925 276 D CB -0.228 40.588 40.800 0.027 0.000 0.888 276 D HN 0.690 nan 8.370 nan 0.000 0.529 277 G N -0.017 108.701 108.800 -0.137 0.000 2.176 277 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.253 277 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.253 277 G C 0.866 175.586 174.900 -0.301 0.000 0.979 277 G CA 0.158 45.166 45.100 -0.152 0.000 0.641 277 G HN 0.795 nan 8.290 nan 0.000 0.530 278 G N -1.399 107.019 108.800 -0.638 0.000 2.509 278 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.259 278 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.259 278 G C 1.188 175.898 174.900 -0.317 0.000 1.169 278 G CA 0.943 45.314 45.100 -1.214 0.000 0.953 278 G HN 1.363 nan 8.290 nan 0.000 0.563 279 C N 0.923 120.270 119.300 0.077 0.000 2.562 279 C HA 0.366 4.825 4.460 -0.000 0.000 0.266 279 C C 2.979 178.035 174.990 0.111 0.000 1.382 279 C CA 1.133 60.308 59.018 0.262 0.000 1.742 279 C CB -1.192 26.710 27.740 0.269 0.000 1.812 279 C HN 0.747 nan 8.230 nan 0.000 0.559 280 S N 0.735 116.446 115.700 0.019 0.000 2.462 280 S HA -0.137 4.333 4.470 -0.000 0.000 0.251 280 S C 1.578 176.190 174.600 0.020 0.000 1.018 280 S CA 1.703 59.905 58.200 0.003 0.000 0.988 280 S CB -0.250 62.931 63.200 -0.032 0.000 0.766 280 S HN 0.876 nan 8.310 nan 0.000 0.504 281 G N -0.653 108.175 108.800 0.046 0.000 4.750 281 G HA2 0.435 4.395 3.960 -0.000 0.000 0.266 281 G HA3 0.435 4.395 3.960 -0.000 0.000 0.266 281 G C -0.029 174.911 174.900 0.067 0.000 1.000 281 G CA 0.113 45.238 45.100 0.042 0.000 0.776 281 G HN 0.469 nan 8.290 nan 0.000 0.357 282 G N 0.489 109.368 108.800 0.133 0.000 2.415 282 G HA2 0.619 4.579 3.960 -0.000 0.000 0.317 282 G HA3 0.619 4.579 3.960 -0.000 0.000 0.317 282 G C -0.106 174.838 174.900 0.073 0.000 1.152 282 G CA 0.144 45.361 45.100 0.195 0.000 0.956 282 G HN 0.671 nan 8.290 nan 0.000 0.458 283 A N 2.885 125.572 122.820 -0.221 0.000 2.260 283 A HA 0.771 5.091 4.320 -0.000 0.000 0.312 283 A C -1.216 176.033 177.584 -0.558 0.000 1.321 283 A CA -0.395 51.501 52.037 -0.235 0.000 0.928 283 A CB 0.223 19.107 19.000 -0.193 0.000 1.158 283 A HN 0.662 nan 8.150 nan 0.000 0.542 284 Y N 0.445 120.744 120.300 -0.001 0.000 2.562 284 Y HA 0.373 4.923 4.550 -0.000 0.000 0.345 284 Y C 0.171 176.059 175.900 -0.021 0.000 1.045 284 Y CA -0.815 57.269 58.100 -0.026 0.000 1.028 284 Y CB 2.360 40.781 38.460 -0.066 0.000 1.297 284 Y HN 0.656 nan 8.280 nan 0.000 0.463 285 D N 0.622 121.098 120.400 0.127 0.000 2.392 285 D HA 0.262 4.902 4.640 -0.000 0.000 0.206 285 D C -0.340 175.933 176.300 -0.046 0.000 1.046 285 D CA 1.031 55.070 54.000 0.064 0.000 0.865 285 D CB 0.879 41.754 40.800 0.126 0.000 0.969 285 D HN 0.170 nan 8.370 nan 0.000 0.509 286 I N 1.108 121.620 120.570 -0.097 0.000 2.656 286 I HA 0.311 4.481 4.170 -0.000 0.000 0.292 286 I C -1.197 174.759 176.117 -0.268 0.000 1.144 286 I CA -0.658 60.476 61.300 -0.277 0.000 1.038 286 I CB 2.257 39.942 38.000 -0.525 0.000 1.244 286 I HN -0.313 nan 8.210 nan 0.000 0.420 287 I N 6.424 126.817 120.570 -0.294 0.000 2.533 287 I HA 0.441 4.611 4.170 -0.000 0.000 0.290 287 I C -0.604 175.311 176.117 -0.338 0.000 1.056 287 I CA -0.306 60.797 61.300 -0.329 0.000 1.057 287 I CB 1.838 39.675 38.000 -0.271 0.000 1.240 287 I HN 0.209 nan 8.210 nan 0.000 0.423 288 I N 5.363 125.708 120.570 -0.375 0.000 2.437 288 I HA 0.302 4.472 4.170 -0.000 0.000 0.279 288 I C -0.646 175.283 176.117 -0.314 0.000 1.028 288 I CA -0.216 60.891 61.300 -0.322 0.000 1.142 288 I CB 1.149 38.961 38.000 -0.315 0.000 1.266 288 I HN 0.494 nan 8.210 nan 0.000 0.461 289 C N 4.313 123.474 119.300 -0.231 0.000 2.416 289 C HA 0.299 4.759 4.460 -0.000 0.000 0.355 289 C C 0.736 175.661 174.990 -0.108 0.000 1.211 289 C CA -0.346 58.595 59.018 -0.127 0.000 1.699 289 C CB -1.240 26.491 27.740 -0.014 0.000 2.310 289 C HN 0.658 nan 8.230 nan 0.000 0.539 290 D N 1.429 121.744 120.400 -0.142 0.000 2.388 290 D HA 0.143 4.783 4.640 -0.000 0.000 0.254 290 D C 0.913 177.165 176.300 -0.080 0.000 1.111 290 D CA 0.056 53.980 54.000 -0.127 0.000 0.993 290 D CB 0.613 41.316 40.800 -0.162 0.000 1.118 290 D HN 0.540 nan 8.370 nan 0.000 0.502 291 E N 0.195 120.308 120.200 -0.145 0.000 3.049 291 E HA -0.278 4.072 4.350 -0.000 0.000 0.272 291 E C 1.504 177.840 176.600 -0.441 0.000 1.051 291 E CA 0.903 57.114 56.400 -0.316 0.000 0.813 291 E CB -2.334 27.211 29.700 -0.259 0.000 1.409 291 E HN 0.628 nan 8.360 nan 0.000 0.454 292 C N -0.008 119.163 119.300 -0.215 0.000 2.361 292 C HA -0.149 4.311 4.460 -0.000 0.000 0.324 292 C C 1.944 176.842 174.990 -0.154 0.000 1.488 292 C CA 1.080 59.994 59.018 -0.174 0.000 1.751 292 C CB -2.095 25.555 27.740 -0.150 0.000 1.591 292 C HN 0.497 nan 8.230 nan 0.000 0.600 293 H N -0.969 118.050 119.070 -0.085 0.000 2.539 293 H HA 0.344 4.900 4.556 -0.000 0.000 0.267 293 H C 0.776 176.065 175.328 -0.065 0.000 0.982 293 H CA 0.170 56.171 56.048 -0.079 0.000 1.146 293 H CB -0.822 28.891 29.762 -0.081 0.000 1.382 293 H HN 0.395 nan 8.280 nan 0.000 0.577 294 S N 1.017 116.668 115.700 -0.081 0.000 2.549 294 S HA 0.136 4.606 4.470 -0.000 0.000 0.279 294 S C 0.894 175.422 174.600 -0.121 0.000 1.321 294 S CA 0.187 58.351 58.200 -0.060 0.000 1.054 294 S CB 0.700 63.800 63.200 -0.166 0.000 0.899 294 S HN 0.731 nan 8.310 nan 0.000 0.497 295 T N -0.582 113.893 114.554 -0.131 0.000 3.258 295 T HA 0.257 4.607 4.350 -0.000 0.000 0.263 295 T C -0.355 174.155 174.700 -0.316 0.000 0.983 295 T CA -0.819 61.106 62.100 -0.292 0.000 0.907 295 T CB -0.685 68.083 68.868 -0.167 0.000 1.096 295 T HN 0.608 nan 8.240 nan 0.000 0.556 296 D N 0.199 120.437 120.400 -0.270 0.000 2.217 296 D HA 0.401 5.040 4.640 -0.000 0.000 0.248 296 D C 1.521 177.643 176.300 -0.297 0.000 1.008 296 D CA -0.227 53.634 54.000 -0.231 0.000 0.914 296 D CB 1.687 42.395 40.800 -0.152 0.000 1.182 296 D HN 0.079 nan 8.370 nan 0.000 0.451 297 S N 1.733 117.284 115.700 -0.249 0.000 2.393 297 S HA -0.388 4.082 4.470 -0.000 0.000 0.235 297 S C 1.922 176.364 174.600 -0.264 0.000 1.061 297 S CA 2.483 60.534 58.200 -0.248 0.000 1.129 297 S CB -1.973 61.125 63.200 -0.170 0.000 1.011 297 S HN 0.814 nan 8.310 nan 0.000 0.436 298 T N -0.588 113.838 114.554 -0.212 0.000 2.708 298 T HA -0.125 4.225 4.350 -0.000 0.000 0.266 298 T C 1.950 176.418 174.700 -0.387 0.000 1.037 298 T CA 1.925 63.886 62.100 -0.232 0.000 1.146 298 T CB -1.725 67.072 68.868 -0.118 0.000 0.865 298 T HN 0.481 nan 8.240 nan 0.000 0.435 299 T N 2.540 116.785 114.554 -0.514 0.000 2.580 299 T HA -0.074 4.275 4.350 -0.000 0.000 0.265 299 T C 1.918 176.211 174.700 -0.679 0.000 1.063 299 T CA 1.747 63.256 62.100 -0.985 0.000 1.170 299 T CB -0.639 67.807 68.868 -0.704 0.000 0.863 299 T HN 0.279 nan 8.240 nan 0.000 0.418 300 I N 1.109 121.382 120.570 -0.495 0.000 2.074 300 I HA -0.195 3.975 4.170 -0.000 0.000 0.238 300 I C 2.383 178.235 176.117 -0.440 0.000 1.037 300 I CA 1.263 62.233 61.300 -0.550 0.000 1.301 300 I CB -1.003 36.507 38.000 -0.816 0.000 1.016 300 I HN 0.196 nan 8.210 nan 0.000 0.400 301 L N -0.100 120.877 121.223 -0.410 0.000 2.013 301 L HA -0.237 4.103 4.340 -0.000 0.000 0.212 301 L C 2.461 179.201 176.870 -0.217 0.000 1.073 301 L CA 2.071 56.717 54.840 -0.324 0.000 0.753 301 L CB -1.020 40.839 42.059 -0.333 0.000 0.890 301 L HN 0.462 nan 8.230 nan 0.000 0.432 302 G N -0.014 108.662 108.800 -0.208 0.000 2.433 302 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.216 302 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.216 302 G C 1.497 176.475 174.900 0.129 0.000 1.186 302 G CA 1.003 46.120 45.100 0.027 0.000 0.779 302 G HN 0.404 nan 8.290 nan 0.000 0.543 303 I N 1.456 122.031 120.570 0.010 0.000 2.264 303 I HA -0.157 4.012 4.170 -0.000 0.000 0.248 303 I C 3.035 179.235 176.117 0.138 0.000 1.111 303 I CA 1.043 62.400 61.300 0.095 0.000 1.382 303 I CB -0.527 37.514 38.000 0.069 0.000 1.060 303 I HN 0.276 nan 8.210 nan 0.000 0.418 304 G N 0.481 109.369 108.800 0.147 0.000 2.432 304 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.219 304 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.219 304 G C 1.620 176.566 174.900 0.077 0.000 1.135 304 G CA 1.324 46.503 45.100 0.132 0.000 0.767 304 G HN 0.361 nan 8.290 nan 0.000 0.550 305 T N 0.750 115.345 114.554 0.070 0.000 2.867 305 T HA -0.044 4.306 4.350 -0.000 0.000 0.268 305 T C 2.463 177.258 174.700 0.158 0.000 1.057 305 T CA 1.035 63.184 62.100 0.082 0.000 1.136 305 T CB -0.095 68.811 68.868 0.064 0.000 0.874 305 T HN 0.087 nan 8.240 nan 0.000 0.466 306 V N 1.783 121.813 119.914 0.193 0.000 2.255 306 V HA -0.040 4.079 4.120 -0.000 0.000 0.243 306 V C 2.526 178.684 176.094 0.107 0.000 1.038 306 V CA 1.260 63.648 62.300 0.145 0.000 1.008 306 V CB -0.826 31.026 31.823 0.048 0.000 0.645 306 V HN 0.406 nan 8.190 nan 0.000 0.449 307 L N 0.251 121.528 121.223 0.090 0.000 2.270 307 L HA -0.259 4.080 4.340 -0.000 0.000 0.217 307 L C 2.148 179.072 176.870 0.090 0.000 1.107 307 L CA 1.925 56.820 54.840 0.092 0.000 0.772 307 L CB -0.565 41.534 42.059 0.066 0.000 0.902 307 L HN 0.459 nan 8.230 nan 0.000 0.439 308 D N -0.956 119.487 120.400 0.070 0.000 2.290 308 D HA -0.103 4.537 4.640 -0.000 0.000 0.224 308 D C 2.245 178.555 176.300 0.016 0.000 0.967 308 D CA 0.865 54.888 54.000 0.039 0.000 0.893 308 D CB 0.207 41.027 40.800 0.033 0.000 1.037 308 D HN 0.199 nan 8.370 nan 0.000 0.477 309 Q N 0.014 119.838 119.800 0.039 0.000 2.212 309 Q HA 0.147 4.487 4.340 -0.000 0.000 0.199 309 Q C 2.102 178.121 176.000 0.032 0.000 0.950 309 Q CA 0.766 56.588 55.803 0.031 0.000 0.863 309 Q CB 0.017 28.790 28.738 0.057 0.000 0.944 309 Q HN 0.239 nan 8.270 nan 0.000 0.465 310 A N 1.928 124.794 122.820 0.076 0.000 1.870 310 A HA -0.395 3.925 4.320 -0.000 0.000 0.219 310 A C 1.959 179.560 177.584 0.029 0.000 1.286 310 A CA 2.195 54.296 52.037 0.107 0.000 0.682 310 A CB -1.055 18.055 19.000 0.184 0.000 0.844 310 A HN 0.434 nan 8.150 nan 0.000 0.460 311 E N -0.528 119.586 120.200 -0.143 0.000 2.217 311 E HA -0.272 4.077 4.350 -0.000 0.000 0.219 311 E C 1.813 178.210 176.600 -0.339 0.000 1.070 311 E CA 3.205 59.202 56.400 -0.672 0.000 0.889 311 E CB -0.594 28.634 29.700 -0.787 0.000 0.768 311 E HN 0.769 nan 8.360 nan 0.000 0.465 312 T N -3.813 110.639 114.554 -0.171 0.000 3.023 312 T HA 0.493 4.843 4.350 -0.000 0.000 0.253 312 T C 1.599 176.278 174.700 -0.035 0.000 1.038 312 T CA 0.333 62.374 62.100 -0.098 0.000 0.962 312 T CB 0.243 69.062 68.868 -0.081 0.000 1.018 312 T HN 0.235 nan 8.240 nan 0.000 0.521 313 A N 1.070 123.886 122.820 -0.006 0.000 2.168 313 A HA 0.558 4.877 4.320 -0.000 0.000 0.215 313 A C 2.074 179.679 177.584 0.035 0.000 1.152 313 A CA 0.943 53.000 52.037 0.033 0.000 0.716 313 A CB -0.998 18.049 19.000 0.079 0.000 0.794 313 A HN 1.381 nan 8.150 nan 0.000 0.465 314 G N -2.678 106.139 108.800 0.028 0.000 2.229 314 G HA2 0.201 4.161 3.960 -0.000 0.000 0.189 314 G HA3 0.201 4.161 3.960 -0.000 0.000 0.189 314 G C 0.442 175.384 174.900 0.070 0.000 1.000 314 G CA 0.091 45.213 45.100 0.036 0.000 0.663 314 G HN 1.461 nan 8.290 nan 0.000 0.493 315 A N -0.059 122.821 122.820 0.100 0.000 2.483 315 A HA 0.696 5.016 4.320 -0.000 0.000 0.238 315 A C 1.183 178.882 177.584 0.192 0.000 1.070 315 A CA 1.274 53.392 52.037 0.135 0.000 0.770 315 A CB 0.272 19.370 19.000 0.163 0.000 1.008 315 A HN 0.452 nan 8.150 nan 0.000 0.497 316 R N -0.529 120.038 120.500 0.112 0.000 2.316 316 R HA 0.343 4.683 4.340 -0.000 0.000 0.201 316 R C -0.419 175.860 176.300 -0.035 0.000 0.888 316 R CA 0.100 56.261 56.100 0.102 0.000 1.041 316 R CB 0.323 30.649 30.300 0.043 0.000 1.115 316 R HN 0.632 nan 8.270 nan 0.000 0.559 317 L N -0.765 120.375 121.223 -0.139 0.000 2.409 317 L HA 0.569 4.909 4.340 -0.000 0.000 0.255 317 L C -1.742 174.963 176.870 -0.277 0.000 1.027 317 L CA -0.949 53.714 54.840 -0.295 0.000 0.834 317 L CB 2.618 44.495 42.059 -0.303 0.000 1.426 317 L HN -0.326 nan 8.230 nan 0.000 0.411 318 V N 3.265 122.982 119.914 -0.329 0.000 2.577 318 V HA 0.460 4.580 4.120 -0.000 0.000 0.294 318 V C -0.953 174.992 176.094 -0.248 0.000 1.052 318 V CA -0.542 61.612 62.300 -0.244 0.000 0.891 318 V CB 1.957 33.678 31.823 -0.170 0.000 1.017 318 V HN 0.529 nan 8.190 nan 0.000 0.436 319 V N 6.521 126.286 119.914 -0.247 0.000 2.472 319 V HA 0.516 4.636 4.120 -0.000 0.000 0.290 319 V C -0.163 175.808 176.094 -0.206 0.000 1.037 319 V CA -0.502 61.671 62.300 -0.212 0.000 0.908 319 V CB 1.866 33.565 31.823 -0.207 0.000 0.985 319 V HN 0.636 nan 8.190 nan 0.000 0.454 320 L N 5.030 126.126 121.223 -0.212 0.000 2.301 320 L HA 0.745 5.085 4.340 -0.000 0.000 0.278 320 L C 0.222 176.999 176.870 -0.156 0.000 1.022 320 L CA -0.313 54.389 54.840 -0.228 0.000 0.854 320 L CB 1.222 43.052 42.059 -0.382 0.000 1.226 320 L HN 0.705 nan 8.230 nan 0.000 0.429 321 A N 2.250 124.987 122.820 -0.138 0.000 2.306 321 A HA 0.883 5.203 4.320 -0.000 0.000 0.330 321 A C -0.114 177.384 177.584 -0.144 0.000 1.146 321 A CA -0.500 51.472 52.037 -0.108 0.000 0.827 321 A CB 1.814 20.758 19.000 -0.094 0.000 1.178 321 A HN 0.559 nan 8.150 nan 0.000 0.490 322 T N -0.504 113.959 114.554 -0.151 0.000 3.559 322 T HA 0.440 4.790 4.350 -0.000 0.000 0.391 322 T C 0.574 175.222 174.700 -0.087 0.000 1.522 322 T CA 0.408 62.443 62.100 -0.108 0.000 1.159 322 T CB 0.405 69.197 68.868 -0.127 0.000 1.384 322 T HN 1.771 nan 8.240 nan 0.000 0.475 323 A N 3.175 126.004 122.820 0.016 0.000 1.908 323 A HA 0.193 4.513 4.320 -0.000 0.000 0.218 323 A C 1.259 178.808 177.584 -0.058 0.000 1.181 323 A CA 1.986 54.014 52.037 -0.014 0.000 0.627 323 A CB -0.661 18.345 19.000 0.010 0.000 0.818 323 A HN 1.449 nan 8.150 nan 0.000 0.445 324 T N -1.261 113.253 114.554 -0.068 0.000 2.991 324 T HA 0.564 4.913 4.350 -0.000 0.000 0.347 324 T C -2.881 171.756 174.700 -0.105 0.000 1.122 324 T CA -1.835 60.192 62.100 -0.121 0.000 1.062 324 T CB 2.122 70.866 68.868 -0.206 0.000 1.043 324 T HN 0.207 nan 8.240 nan 0.000 0.491 325 P HA 0.424 nan 4.420 nan 0.000 0.280 325 P C -2.883 174.413 177.300 -0.006 0.000 1.272 325 P CA -2.266 60.774 63.100 -0.100 0.000 0.819 325 P CB -0.038 31.533 31.700 -0.215 0.000 1.122 326 P HA 0.050 nan 4.420 nan 0.000 0.256 326 P C 0.930 178.255 177.300 0.041 0.000 1.189 326 P CA 1.708 64.834 63.100 0.042 0.000 0.808 326 P CB -0.643 31.094 31.700 0.061 0.000 0.793 327 G N 2.649 111.459 108.800 0.018 0.000 3.700 327 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.211 327 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.211 327 G C 0.235 175.133 174.900 -0.003 0.000 1.777 327 G CA -0.211 44.894 45.100 0.010 0.000 1.460 327 G HN 0.487 nan 8.290 nan 0.000 0.615 328 S N 1.417 117.123 115.700 0.010 0.000 2.953 328 S HA 0.297 4.767 4.470 -0.000 0.000 0.348 328 S C 0.910 175.490 174.600 -0.035 0.000 1.215 328 S CA 0.522 58.720 58.200 -0.003 0.000 1.019 328 S CB 0.477 63.692 63.200 0.025 0.000 0.726 328 S HN 1.788 nan 8.310 nan 0.000 0.503 329 V N 2.542 122.429 119.914 -0.045 0.000 2.904 329 V HA 0.534 4.654 4.120 -0.000 0.000 0.305 329 V C 0.802 176.843 176.094 -0.089 0.000 1.067 329 V CA -0.873 61.387 62.300 -0.067 0.000 1.044 329 V CB 1.232 33.018 31.823 -0.062 0.000 1.050 329 V HN 0.721 nan 8.190 nan 0.000 0.475 330 T N 2.494 116.979 114.554 -0.115 0.000 2.934 330 T HA 0.324 4.674 4.350 -0.000 0.000 0.306 330 T C -0.199 174.420 174.700 -0.135 0.000 1.042 330 T CA 0.470 62.482 62.100 -0.147 0.000 1.145 330 T CB 0.006 68.757 68.868 -0.195 0.000 0.982 330 T HN 1.724 nan 8.240 nan 0.000 0.544 331 V N 4.249 124.081 119.914 -0.137 0.000 2.513 331 V HA 0.672 4.792 4.120 -0.000 0.000 0.299 331 V C -2.628 173.401 176.094 -0.108 0.000 1.035 331 V CA -2.715 59.515 62.300 -0.115 0.000 0.889 331 V CB 1.180 32.935 31.823 -0.114 0.000 0.988 331 V HN 0.666 nan 8.190 nan 0.000 0.440 332 P HA 0.172 nan 4.420 nan 0.000 0.263 332 P C -0.413 176.904 177.300 0.029 0.000 1.276 332 P CA 0.537 63.607 63.100 -0.049 0.000 0.986 332 P CB -0.598 31.080 31.700 -0.036 0.000 1.105 333 H N 4.787 123.806 119.070 -0.086 0.000 2.864 333 H HA 0.120 4.676 4.556 -0.000 0.000 0.281 333 H C -1.277 174.033 175.328 -0.030 0.000 1.093 333 H CA -2.266 53.750 56.048 -0.052 0.000 1.453 333 H CB 1.018 30.749 29.762 -0.052 0.000 1.462 333 H HN 0.284 nan 8.280 nan 0.000 0.480 334 P HA -0.127 nan 4.420 nan 0.000 0.223 334 P C 0.113 177.362 177.300 -0.084 0.000 1.144 334 P CA 0.982 64.093 63.100 0.018 0.000 0.783 334 P CB 0.201 31.928 31.700 0.045 0.000 0.771 335 N N -0.540 117.981 118.700 -0.299 0.000 2.421 335 N HA 0.127 4.866 4.740 -0.000 0.000 0.201 335 N C -0.154 175.209 175.510 -0.244 0.000 1.198 335 N CA 0.440 53.266 53.050 -0.374 0.000 0.838 335 N CB -0.340 37.712 38.487 -0.725 0.000 1.011 335 N HN 0.213 nan 8.380 nan 0.000 0.463 336 I N -0.042 120.455 120.570 -0.122 0.000 2.586 336 I HA 0.073 4.243 4.170 -0.000 0.000 0.281 336 I C -0.525 175.616 176.117 0.040 0.000 1.145 336 I CA -0.620 60.673 61.300 -0.011 0.000 1.073 336 I CB 1.706 39.717 38.000 0.017 0.000 1.238 336 I HN -0.167 nan 8.210 nan 0.000 0.461 337 E N 5.702 125.939 120.200 0.061 0.000 1.954 337 E HA -0.006 4.344 4.350 -0.000 0.000 0.272 337 E C -0.167 176.517 176.600 0.141 0.000 1.170 337 E CA 0.255 56.703 56.400 0.080 0.000 1.101 337 E CB -0.042 29.700 29.700 0.070 0.000 1.076 337 E HN 0.511 nan 8.360 nan 0.000 0.449 338 E N 1.979 122.267 120.200 0.147 0.000 2.463 338 E HA 0.012 4.361 4.350 -0.000 0.000 0.248 338 E C 0.129 176.933 176.600 0.340 0.000 1.106 338 E CA 0.336 56.895 56.400 0.265 0.000 0.946 338 E CB 0.480 30.242 29.700 0.105 0.000 0.971 338 E HN 0.398 nan 8.360 nan 0.000 0.478 339 I N 2.381 123.169 120.570 0.364 0.000 2.474 339 I HA 0.329 4.498 4.170 -0.000 0.000 0.294 339 I C 1.018 177.120 176.117 -0.025 0.000 1.005 339 I CA -0.492 60.908 61.300 0.167 0.000 1.113 339 I CB 1.225 39.266 38.000 0.068 0.000 1.289 339 I HN 0.546 nan 8.210 nan 0.000 0.436 340 G N 6.079 114.759 108.800 -0.200 0.000 2.199 340 G HA2 0.167 4.127 3.960 -0.000 0.000 0.364 340 G HA3 0.167 4.127 3.960 -0.000 0.000 0.364 340 G C -0.834 173.819 174.900 -0.411 0.000 1.465 340 G CA 0.106 44.904 45.100 -0.503 0.000 1.049 340 G HN 0.528 nan 8.290 nan 0.000 0.522 341 L N -1.331 119.724 121.223 -0.280 0.000 3.141 341 L HA 0.412 4.751 4.340 -0.000 0.000 0.254 341 L C -0.220 176.597 176.870 -0.090 0.000 0.951 341 L CA -0.034 54.715 54.840 -0.152 0.000 1.138 341 L CB 1.385 43.366 42.059 -0.130 0.000 1.685 341 L HN 0.638 nan 8.230 nan 0.000 0.556 342 S N 1.640 117.308 115.700 -0.053 0.000 2.739 342 S HA 0.544 5.014 4.470 -0.000 0.000 0.306 342 S C 0.432 175.030 174.600 -0.004 0.000 1.115 342 S CA -0.251 57.931 58.200 -0.029 0.000 0.985 342 S CB 1.206 64.389 63.200 -0.028 0.000 1.133 342 S HN 0.739 nan 8.310 nan 0.000 0.541 343 N N 0.182 118.884 118.700 0.003 0.000 2.455 343 N HA 0.105 4.845 4.740 -0.000 0.000 0.258 343 N C -0.194 175.321 175.510 0.009 0.000 1.158 343 N CA -0.410 52.648 53.050 0.014 0.000 0.893 343 N CB -0.746 37.751 38.487 0.016 0.000 1.173 343 N HN 0.628 nan 8.380 nan 0.000 0.503 344 N N -0.539 118.163 118.700 0.003 0.000 2.652 344 N HA 0.155 4.894 4.740 -0.000 0.000 0.259 344 N C 0.412 175.925 175.510 0.004 0.000 1.240 344 N CA -0.615 52.437 53.050 0.002 0.000 0.951 344 N CB 0.534 39.020 38.487 -0.001 0.000 1.281 344 N HN 0.356 nan 8.380 nan 0.000 0.507 345 G N 1.163 109.967 108.800 0.008 0.000 3.321 345 G HA2 0.202 4.162 3.960 -0.000 0.000 0.169 345 G HA3 0.202 4.162 3.960 -0.000 0.000 0.169 345 G C -0.060 174.846 174.900 0.011 0.000 1.153 345 G CA -0.069 45.036 45.100 0.008 0.000 1.007 345 G HN 0.264 nan 8.290 nan 0.000 0.668 346 E N -0.988 119.221 120.200 0.014 0.000 2.527 346 E HA 0.082 4.432 4.350 -0.000 0.000 0.211 346 E C 0.485 177.099 176.600 0.022 0.000 1.031 346 E CA -0.112 56.297 56.400 0.016 0.000 1.654 346 E CB -0.038 29.669 29.700 0.011 0.000 2.873 346 E HN 0.418 nan 8.360 nan 0.000 1.109 347 I N 5.237 125.818 120.570 0.018 0.000 2.996 347 I HA 0.015 4.185 4.170 -0.000 0.000 0.285 347 I C -2.109 174.045 176.117 0.062 0.000 1.173 347 I CA -0.999 60.314 61.300 0.022 0.000 1.396 347 I CB -0.408 37.586 38.000 -0.010 0.000 1.470 347 I HN -0.141 nan 8.210 nan 0.000 0.586 348 P HA -0.044 nan 4.420 nan 0.000 0.257 348 P C -0.693 176.714 177.300 0.179 0.000 1.189 348 P CA 0.420 63.569 63.100 0.082 0.000 0.780 348 P CB 0.033 31.753 31.700 0.033 0.000 0.772 349 F N 5.229 125.156 119.950 -0.038 0.000 2.716 349 F HA 0.268 4.795 4.527 -0.000 0.000 0.354 349 F C 0.171 176.013 175.800 0.069 0.000 1.168 349 F CA -0.950 57.038 58.000 -0.020 0.000 1.045 349 F CB 0.230 39.273 39.000 0.073 0.000 1.311 349 F HN 0.315 nan 8.300 nan 0.000 0.477 350 Y N 2.392 122.537 120.300 -0.260 0.000 4.824 350 Y HA -0.347 4.203 4.550 -0.000 0.000 0.218 350 Y C 1.616 177.447 175.900 -0.116 0.000 1.004 350 Y CA 1.691 59.640 58.100 -0.252 0.000 1.912 350 Y CB -1.386 36.831 38.460 -0.405 0.000 1.603 350 Y HN 0.825 nan 8.280 nan 0.000 0.556 351 G N -1.685 107.147 108.800 0.052 0.000 2.893 351 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.160 351 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.160 351 G C -0.113 174.828 174.900 0.068 0.000 2.432 351 G CA -0.419 44.710 45.100 0.049 0.000 1.388 351 G HN -0.026 nan 8.290 nan 0.000 0.415 352 K N 2.885 123.334 120.400 0.081 0.000 2.620 352 K HA 0.478 4.798 4.320 -0.000 0.000 0.234 352 K C 0.862 177.529 176.600 0.112 0.000 1.194 352 K CA 0.457 56.787 56.287 0.072 0.000 1.186 352 K CB -0.684 31.843 32.500 0.044 0.000 1.270 352 K HN 1.034 nan 8.250 nan 0.000 0.235 353 A N 2.852 125.731 122.820 0.097 0.000 2.488 353 A HA -0.105 4.215 4.320 -0.000 0.000 0.285 353 A C 0.744 178.368 177.584 0.066 0.000 1.059 353 A CA -0.049 52.045 52.037 0.095 0.000 0.977 353 A CB -1.258 17.774 19.000 0.055 0.000 0.908 353 A HN 0.680 nan 8.150 nan 0.000 0.514 354 I N 1.774 122.385 120.570 0.068 0.000 2.872 354 I HA 0.159 4.329 4.170 -0.000 0.000 0.287 354 I C -2.373 173.739 176.117 -0.009 0.000 1.197 354 I CA -1.478 59.821 61.300 -0.001 0.000 1.390 354 I CB -0.304 37.643 38.000 -0.089 0.000 1.400 354 I HN 0.242 nan 8.210 nan 0.000 0.544 355 P HA 0.011 nan 4.420 nan 0.000 0.264 355 P C 0.678 177.975 177.300 -0.005 0.000 1.193 355 P CA 0.187 63.286 63.100 -0.002 0.000 0.763 355 P CB 0.975 32.674 31.700 -0.001 0.000 0.810 356 I N 2.940 123.509 120.570 -0.002 0.000 2.480 356 I HA -0.114 4.055 4.170 -0.000 0.000 0.251 356 I C 1.923 178.042 176.117 0.003 0.000 1.124 356 I CA 1.029 62.328 61.300 -0.002 0.000 1.444 356 I CB -0.158 37.840 38.000 -0.003 0.000 1.098 356 I HN 0.273 nan 8.210 nan 0.000 0.428 357 E N 1.752 121.954 120.200 0.004 0.000 2.114 357 E HA -0.303 4.047 4.350 -0.000 0.000 0.199 357 E C 1.906 178.511 176.600 0.009 0.000 1.008 357 E CA 2.111 58.514 56.400 0.006 0.000 0.810 357 E CB -0.078 29.625 29.700 0.005 0.000 0.739 357 E HN 0.674 nan 8.360 nan 0.000 0.456 358 A N 0.578 123.406 122.820 0.012 0.000 1.924 358 A HA 0.136 4.456 4.320 -0.000 0.000 0.211 358 A C 1.206 178.812 177.584 0.037 0.000 1.198 358 A CA -0.097 51.952 52.037 0.021 0.000 0.657 358 A CB 0.145 19.155 19.000 0.018 0.000 0.852 358 A HN 0.156 nan 8.150 nan 0.000 0.454 359 I N 1.749 122.341 120.570 0.037 0.000 2.505 359 I HA 0.068 4.238 4.170 -0.000 0.000 0.287 359 I C 1.115 177.255 176.117 0.037 0.000 1.104 359 I CA 0.565 61.905 61.300 0.066 0.000 1.387 359 I CB 0.489 38.512 38.000 0.039 0.000 1.404 359 I HN 0.583 nan 8.210 nan 0.000 0.528 360 K N 5.042 125.460 120.400 0.030 0.000 2.418 360 K HA 0.488 4.807 4.320 -0.000 0.000 0.208 360 K C 0.517 177.086 176.600 -0.052 0.000 1.261 360 K CA 0.090 56.369 56.287 -0.013 0.000 0.874 360 K CB 0.893 33.381 32.500 -0.020 0.000 1.451 360 K HN 0.598 nan 8.250 nan 0.000 0.466 361 G N -0.010 108.710 108.800 -0.134 0.000 2.163 361 G HA2 0.334 4.294 3.960 -0.000 0.000 0.191 361 G HA3 0.334 4.294 3.960 -0.000 0.000 0.191 361 G C -0.218 174.500 174.900 -0.305 0.000 1.517 361 G CA -0.439 44.525 45.100 -0.227 0.000 1.024 361 G HN 0.406 nan 8.290 nan 0.000 0.664 362 G N 0.522 108.988 108.800 -0.557 0.000 2.619 362 G HA2 0.434 4.394 3.960 -0.000 0.000 0.201 362 G HA3 0.434 4.394 3.960 -0.000 0.000 0.201 362 G C 0.987 175.760 174.900 -0.212 0.000 1.188 362 G CA 0.831 45.721 45.100 -0.350 0.000 0.663 362 G HN 0.976 nan 8.290 nan 0.000 0.757 363 R N -0.378 120.002 120.500 -0.199 0.000 2.471 363 R HA 0.257 4.596 4.340 -0.000 0.000 0.326 363 R C 0.256 176.658 176.300 0.170 0.000 0.875 363 R CA -0.318 55.796 56.100 0.024 0.000 1.102 363 R CB -0.674 29.670 30.300 0.073 0.000 1.749 363 R HN 0.589 nan 8.270 nan 0.000 0.487 364 H N -0.117 118.988 119.070 0.057 0.000 2.990 364 H HA 0.105 4.661 4.556 -0.000 0.000 0.383 364 H C -0.451 174.911 175.328 0.057 0.000 1.439 364 H CA 0.747 56.818 56.048 0.039 0.000 1.442 364 H CB 0.514 30.273 29.762 -0.005 0.000 1.424 364 H HN -0.037 nan 8.280 nan 0.000 0.597 365 L N 1.420 122.713 121.223 0.116 0.000 2.811 365 L HA 0.248 4.588 4.340 -0.000 0.000 0.251 365 L C -1.473 175.328 176.870 -0.114 0.000 0.971 365 L CA -0.276 54.539 54.840 -0.042 0.000 0.990 365 L CB 0.248 42.166 42.059 -0.235 0.000 1.320 365 L HN 0.364 nan 8.230 nan 0.000 0.473 366 I N 3.943 124.467 120.570 -0.078 0.000 2.813 366 I HA 0.177 4.347 4.170 -0.000 0.000 0.287 366 I C -0.376 175.717 176.117 -0.041 0.000 1.196 366 I CA 1.105 62.403 61.300 -0.003 0.000 1.421 366 I CB 0.233 38.240 38.000 0.011 0.000 1.365 366 I HN 0.485 nan 8.210 nan 0.000 0.591 367 F N 4.998 125.012 119.950 0.107 0.000 2.499 367 F HA 0.443 4.970 4.527 -0.000 0.000 0.333 367 F C -0.143 175.730 175.800 0.122 0.000 1.138 367 F CA -0.632 57.392 58.000 0.041 0.000 0.945 367 F CB 1.055 40.026 39.000 -0.047 0.000 1.181 367 F HN 0.414 nan 8.300 nan 0.000 0.435 368 C N 3.355 122.882 119.300 0.379 0.000 2.547 368 C HA 0.431 4.891 4.460 -0.000 0.000 0.411 368 C C 1.552 176.742 174.990 0.333 0.000 1.424 368 C CA -0.268 58.981 59.018 0.385 0.000 1.848 368 C CB 1.512 29.432 27.740 0.299 0.000 2.062 368 C HN 0.904 nan 8.230 nan 0.000 0.504 369 H N -0.821 118.321 119.070 0.120 0.000 2.393 369 H HA 0.231 4.787 4.556 -0.000 0.000 0.301 369 H C 0.524 175.879 175.328 0.045 0.000 1.019 369 H CA 0.345 56.430 56.048 0.062 0.000 1.311 369 H CB -0.629 29.165 29.762 0.054 0.000 1.475 369 H HN 0.432 nan 8.280 nan 0.000 0.572 370 S N 0.549 115.859 115.700 -0.652 0.000 2.718 370 S HA 0.279 4.749 4.470 -0.000 0.000 0.300 370 S C 0.791 175.246 174.600 -0.242 0.000 1.117 370 S CA -0.665 57.303 58.200 -0.386 0.000 1.002 370 S CB 2.276 65.220 63.200 -0.426 0.000 1.092 370 S HN 0.279 nan 8.310 nan 0.000 0.542 371 K N 1.604 121.946 120.400 -0.097 0.000 2.062 371 K HA 0.055 4.375 4.320 -0.000 0.000 0.205 371 K C 1.804 178.515 176.600 0.185 0.000 1.051 371 K CA 0.907 57.235 56.287 0.068 0.000 0.941 371 K CB -0.209 32.446 32.500 0.259 0.000 0.719 371 K HN 0.400 nan 8.250 nan 0.000 0.440 372 K N 2.043 122.486 120.400 0.072 0.000 1.964 372 K HA -0.132 4.188 4.320 -0.000 0.000 0.218 372 K C 1.617 178.248 176.600 0.051 0.000 1.043 372 K CA 1.673 58.001 56.287 0.067 0.000 0.966 372 K CB -0.183 32.337 32.500 0.033 0.000 0.739 372 K HN -0.007 nan 8.250 nan 0.000 0.443 373 K N 0.675 121.072 120.400 -0.006 0.000 2.520 373 K HA -0.164 4.156 4.320 -0.000 0.000 0.197 373 K C 2.110 178.738 176.600 0.046 0.000 1.044 373 K CA 0.671 56.969 56.287 0.018 0.000 0.938 373 K CB -0.436 32.080 32.500 0.027 0.000 0.767 373 K HN 0.280 nan 8.250 nan 0.000 0.481 374 C N 2.841 122.155 119.300 0.024 0.000 2.994 374 C HA -0.162 4.297 4.460 -0.000 0.000 0.292 374 C C 2.444 177.498 174.990 0.108 0.000 1.228 374 C CA 1.738 60.776 59.018 0.033 0.000 1.790 374 C CB -0.648 27.037 27.740 -0.091 0.000 2.061 374 C HN 0.699 nan 8.230 nan 0.000 0.440 375 D N 0.111 120.618 120.400 0.178 0.000 2.309 375 D HA -0.157 4.482 4.640 -0.000 0.000 0.212 375 D C 1.612 177.973 176.300 0.103 0.000 0.968 375 D CA 0.949 55.043 54.000 0.157 0.000 0.882 375 D CB -0.905 40.002 40.800 0.179 0.000 0.918 375 D HN 0.692 nan 8.370 nan 0.000 0.503 376 E N -0.204 120.051 120.200 0.092 0.000 2.187 376 E HA -0.188 4.162 4.350 -0.000 0.000 0.199 376 E C 1.934 178.573 176.600 0.066 0.000 1.004 376 E CA 0.806 57.247 56.400 0.069 0.000 0.813 376 E CB -0.005 29.731 29.700 0.059 0.000 0.736 376 E HN 0.289 nan 8.360 nan 0.000 0.468 377 L N -0.332 120.941 121.223 0.083 0.000 2.349 377 L HA 0.194 4.534 4.340 -0.000 0.000 0.200 377 L C 2.142 179.045 176.870 0.054 0.000 1.064 377 L CA 1.241 56.127 54.840 0.077 0.000 0.821 377 L CB -0.386 41.749 42.059 0.127 0.000 1.027 377 L HN -0.015 nan 8.230 nan 0.000 0.476 378 A N 0.315 123.175 122.820 0.066 0.000 1.944 378 A HA -0.366 3.954 4.320 -0.000 0.000 0.222 378 A C 2.361 179.969 177.584 0.040 0.000 1.237 378 A CA 2.814 54.883 52.037 0.053 0.000 0.668 378 A CB -1.371 17.675 19.000 0.077 0.000 0.830 378 A HN 0.603 nan 8.150 nan 0.000 0.471 379 A N -1.937 120.910 122.820 0.044 0.000 1.975 379 A HA 0.019 4.339 4.320 -0.000 0.000 0.215 379 A C 1.970 179.569 177.584 0.025 0.000 1.170 379 A CA 1.452 53.509 52.037 0.034 0.000 0.656 379 A CB -0.303 18.719 19.000 0.036 0.000 0.821 379 A HN 0.295 nan 8.150 nan 0.000 0.449 380 K N -0.270 120.147 120.400 0.027 0.000 2.520 380 K HA -0.048 4.272 4.320 -0.000 0.000 0.197 380 K C 0.868 177.474 176.600 0.011 0.000 1.044 380 K CA 0.999 57.299 56.287 0.020 0.000 0.938 380 K CB -0.293 32.223 32.500 0.025 0.000 0.767 380 K HN 0.593 nan 8.250 nan 0.000 0.481 381 L N -1.173 120.055 121.223 0.008 0.000 3.174 381 L HA 0.028 4.368 4.340 -0.000 0.000 0.283 381 L C 1.730 178.601 176.870 0.003 0.000 1.187 381 L CA 0.411 55.251 54.840 -0.000 0.000 1.018 381 L CB 0.318 42.369 42.059 -0.014 0.000 1.433 381 L HN 0.002 nan 8.230 nan 0.000 0.593 382 T N -2.707 111.853 114.554 0.010 0.000 3.007 382 T HA -0.086 4.264 4.350 -0.000 0.000 0.270 382 T C 1.632 176.337 174.700 0.008 0.000 1.107 382 T CA 1.115 63.222 62.100 0.011 0.000 1.118 382 T CB -0.365 68.514 68.868 0.019 0.000 0.889 382 T HN 0.312 nan 8.240 nan 0.000 0.506 383 G N 0.331 109.136 108.800 0.008 0.000 3.155 383 G HA2 0.403 4.363 3.960 -0.000 0.000 0.213 383 G HA3 0.403 4.363 3.960 -0.000 0.000 0.213 383 G C 0.968 175.870 174.900 0.003 0.000 1.196 383 G CA 0.079 45.183 45.100 0.006 0.000 0.846 383 G HN 0.582 nan 8.290 nan 0.000 0.516 384 L N -2.438 118.786 121.223 0.001 0.000 3.066 384 L HA 0.382 4.722 4.340 -0.000 0.000 0.272 384 L C 1.723 178.591 176.870 -0.004 0.000 1.101 384 L CA 0.592 55.431 54.840 -0.002 0.000 1.022 384 L CB 0.801 42.858 42.059 -0.004 0.000 1.600 384 L HN 0.222 nan 8.230 nan 0.000 0.559 385 G N -0.026 108.772 108.800 -0.003 0.000 3.246 385 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.218 385 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.218 385 G C -0.215 174.683 174.900 -0.004 0.000 0.978 385 G CA -0.646 44.451 45.100 -0.005 0.000 0.825 385 G HN -0.025 nan 8.290 nan 0.000 0.546 386 L N 3.828 125.049 121.223 -0.004 0.000 2.536 386 L HA 0.273 4.613 4.340 -0.000 0.000 0.282 386 L C 0.825 177.703 176.870 0.012 0.000 1.174 386 L CA -0.189 54.651 54.840 -0.000 0.000 0.989 386 L CB -0.929 41.126 42.059 -0.006 0.000 1.311 386 L HN 0.252 nan 8.230 nan 0.000 0.455 387 N N 1.765 120.476 118.700 0.018 0.000 2.283 387 N HA 0.019 4.759 4.740 -0.000 0.000 0.236 387 N C 0.824 176.360 175.510 0.042 0.000 1.252 387 N CA 0.372 53.440 53.050 0.030 0.000 0.856 387 N CB 0.721 39.229 38.487 0.035 0.000 1.099 387 N HN 0.692 nan 8.380 nan 0.000 0.444 388 A N 1.213 124.065 122.820 0.053 0.000 2.275 388 A HA 0.103 4.423 4.320 -0.000 0.000 0.212 388 A C 0.824 178.470 177.584 0.104 0.000 1.201 388 A CA -0.361 51.719 52.037 0.072 0.000 0.843 388 A CB -0.511 18.532 19.000 0.072 0.000 0.873 388 A HN 0.532 nan 8.150 nan 0.000 0.492 389 V N -2.584 117.390 119.914 0.100 0.000 3.239 389 V HA 0.369 4.489 4.120 -0.000 0.000 0.297 389 V C 0.238 176.428 176.094 0.160 0.000 1.206 389 V CA -0.121 62.259 62.300 0.134 0.000 1.325 389 V CB -0.406 31.490 31.823 0.122 0.000 0.981 389 V HN 1.632 nan 8.190 nan 0.000 0.513 390 A N 2.097 125.052 122.820 0.224 0.000 2.549 390 A HA 0.539 4.859 4.320 -0.000 0.000 0.297 390 A C -1.489 176.309 177.584 0.357 0.000 0.983 390 A CA -0.520 51.641 52.037 0.206 0.000 0.654 390 A CB 0.433 19.492 19.000 0.098 0.000 1.319 390 A HN 1.866 nan 8.150 nan 0.000 0.428 391 Y N 1.825 122.211 120.300 0.144 0.000 2.331 391 Y HA 0.717 5.267 4.550 -0.000 0.000 0.338 391 Y C -0.738 175.237 175.900 0.124 0.000 0.976 391 Y CA -0.829 57.422 58.100 0.252 0.000 1.137 391 Y CB 0.389 39.083 38.460 0.389 0.000 1.172 391 Y HN 0.645 nan 8.280 nan 0.000 0.478 392 Y N 2.992 122.999 120.300 -0.488 0.000 2.956 392 Y HA 0.566 5.116 4.550 -0.000 0.000 0.381 392 Y C 0.215 175.650 175.900 -0.776 0.000 1.244 392 Y CA -0.839 56.975 58.100 -0.477 0.000 1.291 392 Y CB 0.348 38.694 38.460 -0.190 0.000 1.454 392 Y HN 0.280 nan 8.280 nan 0.000 0.797 393 R N 0.480 120.894 120.500 -0.142 0.000 2.666 393 R HA 0.510 4.850 4.340 -0.000 0.000 0.275 393 R C -0.628 175.670 176.300 -0.002 0.000 1.266 393 R CA -0.318 55.713 56.100 -0.115 0.000 1.401 393 R CB 0.340 30.623 30.300 -0.028 0.000 1.145 393 R HN 0.808 nan 8.270 nan 0.000 0.581 394 G N 1.531 110.361 108.800 0.051 0.000 2.565 394 G HA2 -0.074 3.885 3.960 -0.000 0.000 0.156 394 G HA3 -0.074 3.885 3.960 -0.000 0.000 0.156 394 G C -0.797 174.185 174.900 0.136 0.000 1.074 394 G CA -0.802 44.364 45.100 0.109 0.000 0.804 394 G HN 0.292 nan 8.290 nan 0.000 0.496 395 L N -0.595 120.792 121.223 0.274 0.000 2.409 395 L HA 0.670 5.010 4.340 -0.000 0.000 0.255 395 L C -0.846 176.148 176.870 0.206 0.000 1.027 395 L CA -1.368 53.616 54.840 0.240 0.000 0.834 395 L CB 1.868 44.102 42.059 0.292 0.000 1.426 395 L HN -0.011 nan 8.230 nan 0.000 0.411 396 D N 0.196 120.646 120.400 0.082 0.000 2.193 396 D HA 0.118 4.757 4.640 -0.000 0.000 0.249 396 D C 0.571 176.804 176.300 -0.112 0.000 1.034 396 D CA -0.264 53.713 54.000 -0.038 0.000 0.902 396 D CB 2.991 43.768 40.800 -0.038 0.000 1.182 396 D HN 0.266 nan 8.370 nan 0.000 0.436 397 V N 2.449 122.184 119.914 -0.298 0.000 3.186 397 V HA -0.199 3.921 4.120 -0.000 0.000 0.270 397 V C 1.642 177.631 176.094 -0.176 0.000 1.149 397 V CA 1.577 63.619 62.300 -0.429 0.000 1.160 397 V CB -0.392 31.032 31.823 -0.664 0.000 0.758 397 V HN 0.471 nan 8.190 nan 0.000 0.516 398 S N 0.283 115.919 115.700 -0.107 0.000 2.402 398 S HA -0.136 4.334 4.470 -0.000 0.000 0.233 398 S C 1.332 175.925 174.600 -0.011 0.000 1.030 398 S CA 1.562 59.731 58.200 -0.052 0.000 1.003 398 S CB -0.301 62.877 63.200 -0.036 0.000 0.813 398 S HN 0.534 nan 8.310 nan 0.000 0.477 399 V N 2.713 122.638 119.914 0.018 0.000 3.351 399 V HA 0.145 4.265 4.120 -0.000 0.000 0.364 399 V C -0.132 176.015 176.094 0.089 0.000 1.219 399 V CA 0.298 62.635 62.300 0.062 0.000 1.382 399 V CB -1.192 30.693 31.823 0.102 0.000 1.203 399 V HN 0.320 nan 8.190 nan 0.000 0.448 400 I N 2.618 123.224 120.570 0.060 0.000 2.441 400 I HA 0.472 4.641 4.170 -0.000 0.000 0.295 400 I C -1.148 174.994 176.117 0.043 0.000 0.994 400 I CA -2.265 59.086 61.300 0.085 0.000 1.144 400 I CB 1.815 39.869 38.000 0.089 0.000 1.314 400 I HN 0.182 nan 8.210 nan 0.000 0.445 401 P HA 0.436 nan 4.420 nan 0.000 0.335 401 P C -2.537 174.751 177.300 -0.021 0.000 1.379 401 P CA 0.357 63.463 63.100 0.010 0.000 0.794 401 P CB 0.450 32.159 31.700 0.014 0.000 1.849 402 P HA 0.238 nan 4.420 nan 0.000 0.535 402 P C 0.082 177.346 177.300 -0.060 0.000 0.678 402 P CA 0.168 63.235 63.100 -0.054 0.000 2.509 402 P CB 1.357 33.034 31.700 -0.037 0.000 1.141 403 I N -0.676 119.868 120.570 -0.042 0.000 3.617 403 I HA 0.707 4.877 4.170 -0.000 0.000 0.283 403 I C -0.770 175.326 176.117 -0.034 0.000 1.160 403 I CA 0.031 61.307 61.300 -0.040 0.000 1.084 403 I CB 1.574 39.555 38.000 -0.031 0.000 1.365 403 I HN 0.328 nan 8.210 nan 0.000 0.494 404 G N 2.962 111.742 108.800 -0.032 0.000 3.391 404 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.675 404 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.675 404 G C -0.464 174.412 174.900 -0.040 0.000 0.899 404 G CA 0.103 45.184 45.100 -0.031 0.000 0.755 404 G HN 0.891 nan 8.290 nan 0.000 0.475 405 D N 0.760 121.131 120.400 -0.049 0.000 2.669 405 D HA 0.135 4.775 4.640 -0.000 0.000 0.229 405 D C 0.625 176.876 176.300 -0.082 0.000 1.092 405 D CA 0.276 54.232 54.000 -0.072 0.000 1.175 405 D CB 0.951 41.701 40.800 -0.084 0.000 1.133 405 D HN 0.544 nan 8.370 nan 0.000 0.471 406 V N 1.391 121.271 119.914 -0.057 0.000 2.581 406 V HA 0.251 4.371 4.120 -0.000 0.000 0.303 406 V C -0.231 175.850 176.094 -0.023 0.000 1.041 406 V CA -0.764 61.512 62.300 -0.041 0.000 0.907 406 V CB 2.151 33.965 31.823 -0.016 0.000 0.994 406 V HN 0.206 nan 8.190 nan 0.000 0.442 407 V N 6.792 126.695 119.914 -0.020 0.000 2.607 407 V HA 0.502 4.622 4.120 -0.000 0.000 0.289 407 V C 0.120 176.237 176.094 0.038 0.000 1.053 407 V CA -0.108 62.204 62.300 0.019 0.000 0.996 407 V CB 1.450 33.282 31.823 0.016 0.000 0.995 407 V HN 0.696 nan 8.190 nan 0.000 0.476 408 V N 4.132 124.083 119.914 0.061 0.000 3.046 408 V HA 0.630 4.750 4.120 -0.000 0.000 0.316 408 V C -0.276 175.814 176.094 -0.007 0.000 1.104 408 V CA -0.536 61.797 62.300 0.055 0.000 1.006 408 V CB 2.489 34.388 31.823 0.128 0.000 1.058 408 V HN 0.605 nan 8.190 nan 0.000 0.440 409 V N 0.722 120.631 119.914 -0.009 0.000 3.046 409 V HA 1.038 5.158 4.120 -0.000 0.000 0.316 409 V C -0.166 175.858 176.094 -0.115 0.000 1.104 409 V CA -0.168 62.102 62.300 -0.050 0.000 1.006 409 V CB 1.853 33.687 31.823 0.018 0.000 1.058 409 V HN 1.277 nan 8.190 nan 0.000 0.440 410 A N 0.799 123.495 122.820 -0.206 0.000 2.586 410 A HA 0.640 4.959 4.320 -0.000 0.000 0.298 410 A C -0.425 177.005 177.584 -0.255 0.000 1.013 410 A CA -0.028 51.853 52.037 -0.260 0.000 0.707 410 A CB 0.980 19.788 19.000 -0.320 0.000 1.276 410 A HN 1.136 nan 8.150 nan 0.000 0.414 411 T N -1.026 113.412 114.554 -0.192 0.000 2.788 411 T HA 0.384 4.733 4.350 -0.000 0.000 0.280 411 T C 0.701 175.508 174.700 0.178 0.000 0.984 411 T CA 0.563 62.638 62.100 -0.041 0.000 0.972 411 T CB 0.503 69.265 68.868 -0.176 0.000 1.039 411 T HN 0.501 nan 8.240 nan 0.000 0.530 412 D N 1.251 121.793 120.400 0.237 0.000 2.126 412 D HA -0.124 4.516 4.640 -0.000 0.000 0.190 412 D C 1.277 177.719 176.300 0.237 0.000 1.001 412 D CA 1.866 56.022 54.000 0.260 0.000 0.841 412 D CB -0.696 40.165 40.800 0.101 0.000 0.949 412 D HN 0.893 nan 8.370 nan 0.000 0.446 413 A N 0.923 123.857 122.820 0.190 0.000 2.515 413 A HA 0.225 4.545 4.320 -0.000 0.000 0.276 413 A C -0.053 177.767 177.584 0.392 0.000 1.104 413 A CA 0.661 52.867 52.037 0.282 0.000 0.822 413 A CB -0.460 18.726 19.000 0.311 0.000 1.016 413 A HN 0.274 nan 8.150 nan 0.000 0.530 419 T N -0.035 114.553 114.554 0.057 0.000 2.895 419 T HA 0.558 4.908 4.350 -0.000 0.000 0.283 419 T C 0.618 175.125 174.700 -0.322 0.000 1.014 419 T CA 0.085 62.098 62.100 -0.145 0.000 1.037 419 T CB 1.403 70.241 68.868 -0.049 0.000 1.006 419 T HN 0.925 nan 8.240 nan 0.000 0.468 420 G N 1.583 110.169 108.800 -0.356 0.000 2.200 420 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.145 420 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.145 420 G C -0.474 174.210 174.900 -0.361 0.000 1.021 420 G CA -0.382 44.526 45.100 -0.320 0.000 0.720 420 G HN 0.810 nan 8.290 nan 0.000 0.494 421 D N -0.874 119.283 120.400 -0.405 0.000 4.353 421 D HA -0.142 4.497 4.640 -0.000 0.000 0.242 421 D C -0.339 175.849 176.300 -0.187 0.000 1.063 421 D CA 0.957 54.810 54.000 -0.245 0.000 1.224 421 D CB -1.045 39.691 40.800 -0.108 0.000 0.831 421 D HN 0.227 nan 8.370 nan 0.000 0.405 422 F N 1.637 121.597 119.950 0.017 0.000 2.377 422 F HA 0.224 4.751 4.527 -0.000 0.000 0.360 422 F C 1.489 177.312 175.800 0.038 0.000 1.147 422 F CA -0.876 57.137 58.000 0.022 0.000 1.170 422 F CB 0.728 39.735 39.000 0.010 0.000 1.339 422 F HN 0.022 nan 8.300 nan 0.000 0.552 423 D N 0.864 121.393 120.400 0.216 0.000 2.501 423 D HA 0.199 4.839 4.640 -0.000 0.000 0.226 423 D C -0.233 176.160 176.300 0.154 0.000 1.198 423 D CA 0.221 54.309 54.000 0.148 0.000 0.830 423 D CB 0.385 41.245 40.800 0.099 0.000 1.014 423 D HN 0.308 nan 8.370 nan 0.000 0.496 424 S N -1.067 114.741 115.700 0.180 0.000 2.622 424 S HA 0.573 5.043 4.470 -0.000 0.000 0.275 424 S C -2.037 172.612 174.600 0.081 0.000 1.112 424 S CA -0.651 57.629 58.200 0.133 0.000 0.837 424 S CB 0.967 64.266 63.200 0.165 0.000 1.082 424 S HN -0.137 nan 8.310 nan 0.000 0.456 425 V N 3.554 123.462 119.914 -0.011 0.000 3.048 425 V HA 0.595 4.714 4.120 -0.000 0.000 0.303 425 V C -1.211 174.773 176.094 -0.183 0.000 1.214 425 V CA -0.765 61.483 62.300 -0.086 0.000 0.984 425 V CB 2.201 33.987 31.823 -0.062 0.000 1.054 425 V HN 0.840 nan 8.190 nan 0.000 0.430 426 I N 2.478 122.993 120.570 -0.091 0.000 2.502 426 I HA 0.342 4.512 4.170 -0.000 0.000 0.276 426 I C -0.561 175.609 176.117 0.088 0.000 1.057 426 I CA -0.151 61.125 61.300 -0.041 0.000 1.163 426 I CB 1.238 39.246 38.000 0.013 0.000 1.288 426 I HN 0.605 nan 8.210 nan 0.000 0.479 427 D N 4.072 124.422 120.400 -0.084 0.000 2.345 427 D HA 0.110 4.750 4.640 -0.000 0.000 0.247 427 D C 1.154 177.446 176.300 -0.013 0.000 1.108 427 D CA -0.322 53.660 54.000 -0.029 0.000 0.894 427 D CB 1.849 42.570 40.800 -0.133 0.000 1.203 427 D HN 0.706 nan 8.370 nan 0.000 0.430 428 C N 1.859 121.070 119.300 -0.150 0.000 2.634 428 C HA 0.227 4.687 4.460 -0.000 0.000 0.268 428 C C 0.655 175.292 174.990 -0.588 0.000 1.322 428 C CA -0.435 58.223 59.018 -0.599 0.000 1.737 428 C CB -0.921 26.179 27.740 -1.066 0.000 1.976 428 C HN 0.735 nan 8.230 nan 0.000 0.547 429 N N 0.842 119.352 118.700 -0.317 0.000 2.754 429 N HA -0.144 4.596 4.740 -0.000 0.000 0.248 429 N C -0.517 174.832 175.510 -0.268 0.000 1.093 429 N CA 1.580 54.499 53.050 -0.219 0.000 0.699 429 N CB -1.854 36.563 38.487 -0.116 0.000 1.016 429 N HN 0.737 nan 8.380 nan 0.000 0.552 430 T N 0.478 114.833 114.554 -0.331 0.000 3.077 430 T HA 0.243 4.593 4.350 -0.000 0.000 0.359 430 T C -0.050 174.564 174.700 -0.142 0.000 1.108 430 T CA -0.407 61.528 62.100 -0.274 0.000 1.170 430 T CB 1.212 69.805 68.868 -0.459 0.000 1.045 430 T HN 0.369 nan 8.240 nan 0.000 0.505 431 C N 3.808 123.057 119.300 -0.086 0.000 2.459 431 C HA 0.814 5.274 4.460 -0.000 0.000 0.374 431 C C -0.005 174.997 174.990 0.019 0.000 1.241 431 C CA -0.078 58.920 59.018 -0.032 0.000 2.352 431 C CB -0.305 27.406 27.740 -0.048 0.000 2.490 431 C HN 0.641 nan 8.230 nan 0.000 0.583 432 V N 4.560 124.505 119.914 0.052 0.000 2.531 432 V HA 0.669 4.789 4.120 -0.000 0.000 0.301 432 V C 0.032 176.162 176.094 0.060 0.000 1.034 432 V CA -0.192 62.152 62.300 0.073 0.000 0.865 432 V CB 1.474 33.363 31.823 0.109 0.000 0.995 432 V HN 1.012 nan 8.190 nan 0.000 0.424 433 T N 3.831 118.422 114.554 0.063 0.000 2.952 433 T HA 0.425 4.775 4.350 -0.000 0.000 0.305 433 T C -0.521 174.230 174.700 0.084 0.000 1.064 433 T CA -0.656 61.484 62.100 0.067 0.000 1.008 433 T CB 1.710 70.615 68.868 0.062 0.000 1.078 433 T HN 0.902 nan 8.240 nan 0.000 0.459 434 Q N 2.429 122.288 119.800 0.098 0.000 2.333 434 Q HA 0.409 4.749 4.340 -0.000 0.000 0.299 434 Q C -0.541 175.534 176.000 0.124 0.000 1.067 434 Q CA -0.161 55.718 55.803 0.125 0.000 0.943 434 Q CB -0.038 28.797 28.738 0.163 0.000 1.233 434 Q HN 0.648 nan 8.270 nan 0.000 0.401 435 T N -0.494 114.135 114.554 0.126 0.000 3.031 435 T HA 0.379 4.729 4.350 -0.000 0.000 0.305 435 T C -0.490 174.294 174.700 0.140 0.000 0.985 435 T CA -0.936 61.235 62.100 0.117 0.000 1.008 435 T CB 1.391 70.311 68.868 0.087 0.000 1.005 435 T HN 0.611 nan 8.240 nan 0.000 0.444 436 V N 2.557 122.573 119.914 0.170 0.000 2.811 436 V HA 0.470 4.590 4.120 -0.000 0.000 0.302 436 V C -0.394 175.820 176.094 0.199 0.000 1.063 436 V CA 0.241 62.688 62.300 0.244 0.000 1.088 436 V CB 1.162 33.218 31.823 0.388 0.000 0.982 436 V HN 1.094 nan 8.190 nan 0.000 0.485 437 D N 4.513 125.096 120.400 0.304 0.000 2.819 437 D HA 0.294 4.933 4.640 -0.000 0.000 0.232 437 D C -1.114 175.520 176.300 0.556 0.000 1.160 437 D CA -0.447 53.695 54.000 0.236 0.000 0.858 437 D CB 1.665 42.577 40.800 0.187 0.000 1.610 437 D HN 0.519 nan 8.370 nan 0.000 0.481 438 F N 2.398 122.425 119.950 0.128 0.000 2.395 438 F HA 0.092 4.619 4.527 -0.000 0.000 0.347 438 F C 1.677 177.507 175.800 0.049 0.000 1.157 438 F CA -0.728 57.329 58.000 0.095 0.000 1.272 438 F CB 0.863 39.863 39.000 0.000 0.000 1.607 438 F HN 0.266 nan 8.300 nan 0.000 0.571 439 S N 1.227 117.070 115.700 0.239 0.000 2.603 439 S HA 0.033 4.502 4.470 -0.000 0.000 0.220 439 S C 0.784 175.421 174.600 0.062 0.000 0.967 439 S CA -0.225 58.052 58.200 0.127 0.000 0.920 439 S CB -0.486 62.785 63.200 0.118 0.000 0.773 439 S HN 0.657 nan 8.310 nan 0.000 0.529 440 L N 2.236 123.480 121.223 0.034 0.000 4.060 440 L HA -0.201 4.139 4.340 -0.000 0.000 0.467 440 L C -0.686 176.167 176.870 -0.029 0.000 1.157 440 L CA 0.842 55.665 54.840 -0.029 0.000 0.719 440 L CB -1.503 40.537 42.059 -0.031 0.000 1.606 440 L HN 0.612 nan 8.230 nan 0.000 0.822 441 D N -1.926 118.458 120.400 -0.027 0.000 2.945 441 D HA 0.233 4.873 4.640 -0.000 0.000 0.340 441 D C -1.676 174.597 176.300 -0.045 0.000 1.240 441 D CA -1.228 52.756 54.000 -0.026 0.000 0.749 441 D CB 0.474 41.274 40.800 0.001 0.000 1.217 441 D HN 0.124 nan 8.370 nan 0.000 0.514 442 P HA 0.032 nan 4.420 nan 0.000 0.239 442 P C 0.298 177.516 177.300 -0.136 0.000 1.188 442 P CA 0.706 63.747 63.100 -0.099 0.000 0.794 442 P CB 0.806 32.440 31.700 -0.109 0.000 0.937 443 T N -3.170 111.278 114.554 -0.177 0.000 2.590 443 T HA 0.474 4.824 4.350 -0.000 0.000 0.282 443 T C 0.361 174.951 174.700 -0.185 0.000 0.989 443 T CA -0.884 61.046 62.100 -0.283 0.000 1.091 443 T CB 0.081 68.621 68.868 -0.546 0.000 1.460 443 T HN -0.069 nan 8.240 nan 0.000 0.499 444 F N 0.838 120.831 119.950 0.072 0.000 2.646 444 F HA 0.500 5.026 4.527 -0.000 0.000 0.313 444 F C 0.332 176.243 175.800 0.186 0.000 1.256 444 F CA -0.493 57.615 58.000 0.180 0.000 1.354 444 F CB -1.012 38.144 39.000 0.259 0.000 1.159 444 F HN 0.571 nan 8.300 nan 0.000 0.589 445 T N 2.333 117.212 114.554 0.541 0.000 3.233 445 T HA 0.265 4.615 4.350 -0.000 0.000 0.324 445 T C -0.536 174.331 174.700 0.279 0.000 0.992 445 T CA -0.479 61.830 62.100 0.349 0.000 1.414 445 T CB 0.001 69.011 68.868 0.236 0.000 0.935 445 T HN 0.457 nan 8.240 nan 0.000 0.544 446 I N 4.363 125.072 120.570 0.231 0.000 2.818 446 I HA 0.030 4.199 4.170 -0.000 0.000 0.285 446 I C 0.943 177.151 176.117 0.151 0.000 1.160 446 I CA 0.512 61.886 61.300 0.124 0.000 1.370 446 I CB -1.039 36.924 38.000 -0.061 0.000 1.440 446 I HN 0.672 nan 8.210 nan 0.000 0.555 447 E N 3.827 124.120 120.200 0.155 0.000 2.210 447 E HA 0.445 4.795 4.350 -0.000 0.000 0.266 447 E C -0.323 176.355 176.600 0.129 0.000 0.883 447 E CA -0.921 55.562 56.400 0.139 0.000 0.761 447 E CB 1.425 31.203 29.700 0.129 0.000 1.156 447 E HN 0.497 nan 8.360 nan 0.000 0.412 448 T N 0.830 115.457 114.554 0.122 0.000 2.738 448 T HA 0.239 4.589 4.350 -0.000 0.000 0.294 448 T C 0.196 174.954 174.700 0.097 0.000 0.914 448 T CA -0.583 61.583 62.100 0.110 0.000 1.052 448 T CB 0.218 69.148 68.868 0.104 0.000 0.897 448 T HN 0.538 nan 8.240 nan 0.000 0.522 449 T N 0.770 115.378 114.554 0.091 0.000 2.823 449 T HA 0.559 4.909 4.350 -0.000 0.000 0.279 449 T C 0.305 175.050 174.700 0.075 0.000 0.998 449 T CA -0.809 61.339 62.100 0.081 0.000 0.994 449 T CB 1.631 70.542 68.868 0.072 0.000 0.960 449 T HN 0.679 nan 8.240 nan 0.000 0.448 450 T N 1.073 115.674 114.554 0.078 0.000 2.788 450 T HA 0.660 5.010 4.350 -0.000 0.000 0.280 450 T C -0.274 174.449 174.700 0.038 0.000 0.984 450 T CA -0.168 61.975 62.100 0.073 0.000 0.972 450 T CB 0.875 69.804 68.868 0.101 0.000 1.039 450 T HN 1.132 nan 8.240 nan 0.000 0.530 451 V N 2.142 122.063 119.914 0.013 0.000 3.249 451 V HA 0.432 4.552 4.120 -0.000 0.000 0.268 451 V C -2.888 173.185 176.094 -0.035 0.000 1.840 451 V CA -1.626 60.669 62.300 -0.007 0.000 1.002 451 V CB 1.870 33.696 31.823 0.005 0.000 1.310 451 V HN 0.835 nan 8.190 nan 0.000 0.473 452 P HA 0.241 nan 4.420 nan 0.000 0.267 452 P C -1.407 175.859 177.300 -0.056 0.000 1.200 452 P CA 0.108 63.175 63.100 -0.055 0.000 0.772 452 P CB 0.132 31.808 31.700 -0.039 0.000 0.855 453 Q N 1.429 121.183 119.800 -0.076 0.000 2.288 453 Q HA 0.258 4.598 4.340 -0.000 0.000 0.254 453 Q C -0.065 175.891 176.000 -0.072 0.000 0.932 453 Q CA -0.749 55.005 55.803 -0.081 0.000 0.902 453 Q CB 0.449 29.119 28.738 -0.113 0.000 1.203 453 Q HN 0.388 nan 8.270 nan 0.000 0.415 454 D N 3.095 123.456 120.400 -0.065 0.000 2.080 454 D HA 0.036 4.676 4.640 -0.000 0.000 0.267 454 D C 0.652 176.901 176.300 -0.086 0.000 1.165 454 D CA 0.356 54.320 54.000 -0.061 0.000 0.982 454 D CB -0.168 40.606 40.800 -0.044 0.000 1.172 454 D HN 0.568 nan 8.370 nan 0.000 0.503 455 A N -1.047 121.720 122.820 -0.088 0.000 1.956 455 A HA 0.160 4.480 4.320 -0.000 0.000 0.212 455 A C 2.310 179.806 177.584 -0.147 0.000 1.188 455 A CA 0.582 52.552 52.037 -0.111 0.000 0.675 455 A CB -0.622 18.323 19.000 -0.092 0.000 0.845 455 A HN 0.278 nan 8.150 nan 0.000 0.455 456 V N -0.417 119.403 119.914 -0.155 0.000 2.427 456 V HA -0.119 4.001 4.120 -0.000 0.000 0.248 456 V C 2.404 178.347 176.094 -0.252 0.000 1.051 456 V CA 2.184 64.334 62.300 -0.249 0.000 1.048 456 V CB -0.272 31.402 31.823 -0.248 0.000 0.666 456 V HN 0.530 nan 8.190 nan 0.000 0.456 457 S N -1.178 114.416 115.700 -0.177 0.000 2.671 457 S HA 0.057 4.527 4.470 -0.000 0.000 0.220 457 S C 1.815 176.300 174.600 -0.191 0.000 0.951 457 S CA 0.032 58.128 58.200 -0.174 0.000 0.932 457 S CB -0.270 62.852 63.200 -0.130 0.000 0.777 457 S HN 0.392 nan 8.310 nan 0.000 0.508 458 R N 0.350 120.747 120.500 -0.172 0.000 2.164 458 R HA 0.296 4.636 4.340 -0.000 0.000 0.198 458 R C 1.482 177.689 176.300 -0.155 0.000 1.028 458 R CA 1.043 57.050 56.100 -0.154 0.000 1.083 458 R CB -0.651 29.559 30.300 -0.151 0.000 1.026 458 R HN 0.341 nan 8.270 nan 0.000 0.514 459 S N 1.249 116.844 115.700 -0.175 0.000 2.503 459 S HA 0.012 4.482 4.470 -0.000 0.000 0.217 459 S C 1.514 176.043 174.600 -0.119 0.000 0.999 459 S CA 0.073 58.176 58.200 -0.161 0.000 0.914 459 S CB 0.327 63.425 63.200 -0.170 0.000 0.782 459 S HN 0.287 nan 8.310 nan 0.000 0.520 460 Q N 2.029 121.738 119.800 -0.153 0.000 2.137 460 Q HA 0.050 4.389 4.340 -0.000 0.000 0.198 460 Q C 1.697 177.658 176.000 -0.065 0.000 0.960 460 Q CA 0.948 56.685 55.803 -0.110 0.000 0.847 460 Q CB -0.067 28.580 28.738 -0.151 0.000 0.915 460 Q HN 0.451 nan 8.270 nan 0.000 0.448 461 R N -0.022 120.392 120.500 -0.143 0.000 2.235 461 R HA -0.003 4.337 4.340 -0.000 0.000 0.213 461 R C 1.979 178.329 176.300 0.084 0.000 1.059 461 R CA 0.642 56.615 56.100 -0.211 0.000 0.997 461 R CB -0.018 29.963 30.300 -0.531 0.000 0.884 461 R HN 0.115 nan 8.270 nan 0.000 0.462 462 R N 0.170 120.747 120.500 0.127 0.000 2.397 462 R HA 0.048 4.388 4.340 -0.000 0.000 0.241 462 R C 1.418 177.794 176.300 0.126 0.000 0.914 462 R CA 0.137 56.373 56.100 0.226 0.000 1.071 462 R CB 0.485 30.786 30.300 0.002 0.000 1.116 462 R HN 0.169 nan 8.270 nan 0.000 0.524 463 G N -0.075 108.774 108.800 0.081 0.000 2.777 463 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.211 463 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.211 463 G C 1.130 176.094 174.900 0.107 0.000 1.149 463 G CA -0.199 44.950 45.100 0.081 0.000 0.785 463 G HN 0.048 nan 8.290 nan 0.000 0.536 464 R N 0.292 120.861 120.500 0.115 0.000 2.356 464 R HA 0.213 4.553 4.340 -0.000 0.000 0.234 464 R C 0.708 177.090 176.300 0.137 0.000 0.929 464 R CA 0.081 56.247 56.100 0.110 0.000 1.084 464 R CB -0.409 29.924 30.300 0.056 0.000 1.105 464 R HN 0.353 nan 8.270 nan 0.000 0.515 465 T N -2.803 111.841 114.554 0.150 0.000 2.633 465 T HA 0.438 4.788 4.350 -0.000 0.000 0.262 465 T C 0.399 175.178 174.700 0.132 0.000 0.920 465 T CA 0.253 62.450 62.100 0.162 0.000 1.062 465 T CB 1.002 69.971 68.868 0.169 0.000 1.390 465 T HN 0.256 nan 8.240 nan 0.000 0.549 466 G N 1.538 110.400 108.800 0.104 0.000 2.337 466 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.290 466 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.290 466 G C 0.103 175.028 174.900 0.043 0.000 1.003 466 G CA 0.996 46.121 45.100 0.040 0.000 0.825 466 G HN 0.765 nan 8.290 nan 0.000 0.509 467 R N -1.264 119.283 120.500 0.078 0.000 2.486 467 R HA 0.547 4.886 4.340 -0.000 0.000 0.286 467 R C 1.663 177.995 176.300 0.053 0.000 0.999 467 R CA 0.250 56.394 56.100 0.072 0.000 0.993 467 R CB 1.094 31.451 30.300 0.095 0.000 1.084 467 R HN 0.846 nan 8.270 nan 0.000 0.487 468 G N 1.399 110.225 108.800 0.044 0.000 2.746 468 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.236 468 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.236 468 G C 0.270 175.185 174.900 0.025 0.000 1.172 468 G CA 0.595 45.715 45.100 0.033 0.000 0.736 468 G HN 0.512 nan 8.290 nan 0.000 0.519 469 R N -0.781 119.733 120.500 0.024 0.000 2.747 469 R HA 0.454 4.794 4.340 -0.000 0.000 0.272 469 R C 0.472 176.776 176.300 0.008 0.000 1.032 469 R CA -0.034 56.076 56.100 0.015 0.000 0.896 469 R CB 0.489 30.800 30.300 0.019 0.000 1.253 469 R HN 0.733 nan 8.270 nan 0.000 0.461 470 S N 0.249 115.948 115.700 -0.002 0.000 3.404 470 S HA -0.029 4.441 4.470 -0.000 0.000 0.219 470 S C 0.867 175.474 174.600 0.011 0.000 0.894 470 S CA 0.130 58.323 58.200 -0.012 0.000 1.461 470 S CB -1.273 61.925 63.200 -0.004 0.000 1.513 470 S HN 0.723 nan 8.310 nan 0.000 0.564 471 G N 1.734 110.545 108.800 0.018 0.000 2.855 471 G HA2 0.350 4.310 3.960 -0.000 0.000 0.248 471 G HA3 0.350 4.310 3.960 -0.000 0.000 0.248 471 G C -0.054 174.890 174.900 0.074 0.000 1.243 471 G CA -0.419 44.717 45.100 0.060 0.000 0.881 471 G HN 0.730 nan 8.290 nan 0.000 0.598 472 I N -1.448 119.187 120.570 0.109 0.000 2.934 472 I HA 0.414 4.584 4.170 -0.000 0.000 0.306 472 I C -1.423 174.805 176.117 0.184 0.000 1.110 472 I CA -0.849 60.525 61.300 0.125 0.000 1.019 472 I CB 2.707 40.758 38.000 0.084 0.000 1.227 472 I HN 0.494 nan 8.210 nan 0.000 0.434 473 Y N 3.181 123.530 120.300 0.082 0.000 2.331 473 Y HA 0.567 5.117 4.550 -0.000 0.000 0.326 473 Y C -1.009 175.023 175.900 0.220 0.000 1.020 473 Y CA -0.793 57.380 58.100 0.122 0.000 1.136 473 Y CB 1.148 39.660 38.460 0.087 0.000 1.157 473 Y HN 0.447 nan 8.280 nan 0.000 0.444 474 R N 5.823 126.269 120.500 -0.090 0.000 2.346 474 R HA 0.577 4.917 4.340 -0.000 0.000 0.311 474 R C -1.634 174.699 176.300 0.055 0.000 0.983 474 R CA -0.452 55.652 56.100 0.007 0.000 0.880 474 R CB 0.671 30.912 30.300 -0.099 0.000 1.100 474 R HN 0.534 nan 8.270 nan 0.000 0.453 475 F N -0.903 119.062 119.950 0.025 0.000 2.619 475 F HA 0.523 5.050 4.527 -0.000 0.000 0.308 475 F C -0.096 175.745 175.800 0.068 0.000 1.097 475 F CA -1.352 56.691 58.000 0.072 0.000 0.953 475 F CB 0.345 39.524 39.000 0.298 0.000 1.287 475 F HN 0.124 nan 8.300 nan 0.000 0.446 476 V N 0.206 120.161 119.914 0.068 0.000 2.300 476 V HA 0.017 4.137 4.120 -0.000 0.000 0.233 476 V C 0.768 176.880 176.094 0.030 0.000 1.052 476 V CA 1.408 63.700 62.300 -0.013 0.000 1.026 476 V CB -0.495 31.329 31.823 0.002 0.000 0.661 476 V HN 0.883 nan 8.190 nan 0.000 0.470 477 T N 2.869 117.486 114.554 0.106 0.000 2.749 477 T HA 0.198 4.548 4.350 -0.000 0.000 0.295 477 T C -1.261 173.618 174.700 0.298 0.000 0.936 477 T CA -0.734 61.444 62.100 0.130 0.000 1.060 477 T CB 1.526 70.426 68.868 0.054 0.000 0.904 477 T HN 0.367 nan 8.240 nan 0.000 0.500 478 P HA -0.031 nan 4.420 nan 0.000 0.214 478 P C 0.950 178.295 177.300 0.074 0.000 1.162 478 P CA 0.472 63.803 63.100 0.385 0.000 0.879 478 P CB -0.177 31.752 31.700 0.383 0.000 0.786 479 G N 1.199 110.031 108.800 0.054 0.000 2.305 479 G HA2 0.124 4.084 3.960 -0.000 0.000 0.243 479 G HA3 0.124 4.084 3.960 -0.000 0.000 0.243 479 G C 0.345 175.227 174.900 -0.030 0.000 1.288 479 G CA -0.163 44.934 45.100 -0.005 0.000 0.901 479 G HN 0.412 nan 8.290 nan 0.000 0.516 480 E N 1.831 121.995 120.200 -0.061 0.000 3.837 480 E HA 0.636 4.986 4.350 -0.000 0.000 0.280 480 E C 0.091 176.659 176.600 -0.053 0.000 1.282 480 E CA -0.986 55.372 56.400 -0.071 0.000 1.431 480 E CB 1.022 30.663 29.700 -0.099 0.000 1.509 480 E HN 0.354 nan 8.360 nan 0.000 0.728 481 R N 0.059 120.526 120.500 -0.055 0.000 2.604 481 R HA 0.322 4.662 4.340 -0.000 0.000 0.281 481 R C -2.782 173.494 176.300 -0.039 0.000 1.020 481 R CA -2.342 53.733 56.100 -0.041 0.000 0.899 481 R CB 2.119 32.397 30.300 -0.037 0.000 1.205 481 R HN 0.395 nan 8.270 nan 0.000 0.450 482 P HA -0.021 nan 4.420 nan 0.000 0.262 482 P C -0.868 176.421 177.300 -0.018 0.000 1.199 482 P CA 0.429 63.514 63.100 -0.025 0.000 0.763 482 P CB 0.656 32.345 31.700 -0.019 0.000 0.790 483 S N 2.043 117.733 115.700 -0.017 0.000 2.501 483 S HA 0.805 5.275 4.470 -0.000 0.000 0.301 483 S C 0.744 175.353 174.600 0.015 0.000 1.096 483 S CA -0.004 58.194 58.200 -0.003 0.000 1.063 483 S CB 2.095 65.283 63.200 -0.020 0.000 1.042 483 S HN 0.581 nan 8.310 nan 0.000 0.494 484 G N 1.570 110.395 108.800 0.041 0.000 3.989 484 G HA2 0.094 4.053 3.960 -0.000 0.000 0.183 484 G HA3 0.094 4.053 3.960 -0.000 0.000 0.183 484 G C -0.328 174.629 174.900 0.095 0.000 0.892 484 G CA -0.386 44.750 45.100 0.059 0.000 0.914 484 G HN 0.607 nan 8.290 nan 0.000 0.347 485 M N 1.528 121.166 119.600 0.063 0.000 2.472 485 M HA 0.655 5.134 4.480 -0.000 0.000 0.331 485 M C -0.875 175.470 176.300 0.075 0.000 1.170 485 M CA -1.059 54.257 55.300 0.026 0.000 1.009 485 M CB 1.937 34.498 32.600 -0.065 0.000 1.672 485 M HN 0.273 nan 8.290 nan 0.000 0.453 486 F N -0.367 119.589 119.950 0.010 0.000 2.492 486 F HA 0.547 5.074 4.527 -0.000 0.000 0.327 486 F C 0.000 175.798 175.800 -0.003 0.000 1.079 486 F CA -1.264 56.737 58.000 0.002 0.000 0.967 486 F CB 0.461 39.460 39.000 -0.001 0.000 1.169 486 F HN 0.465 nan 8.300 nan 0.000 0.472 487 D N 1.234 121.682 120.400 0.079 0.000 2.429 487 D HA -0.119 4.521 4.640 -0.000 0.000 0.233 487 D C 1.158 177.424 176.300 -0.055 0.000 1.202 487 D CA 0.614 54.615 54.000 0.001 0.000 0.879 487 D CB 1.569 42.422 40.800 0.089 0.000 1.212 487 D HN 0.752 nan 8.370 nan 0.000 0.465 488 S N 1.013 116.693 115.700 -0.033 0.000 2.428 488 S HA -0.153 4.317 4.470 -0.000 0.000 0.230 488 S C 2.051 176.738 174.600 0.145 0.000 1.014 488 S CA 1.549 59.777 58.200 0.046 0.000 0.957 488 S CB -0.212 63.142 63.200 0.257 0.000 0.784 488 S HN 0.568 nan 8.310 nan 0.000 0.499 489 S N 1.540 117.335 115.700 0.158 0.000 2.378 489 S HA -0.159 4.311 4.470 -0.000 0.000 0.229 489 S C 1.781 176.400 174.600 0.032 0.000 1.052 489 S CA 1.772 60.030 58.200 0.096 0.000 1.084 489 S CB -1.383 61.911 63.200 0.157 0.000 0.950 489 S HN 0.393 nan 8.310 nan 0.000 0.440 490 V N 2.158 122.152 119.914 0.133 0.000 2.546 490 V HA -0.129 3.991 4.120 -0.000 0.000 0.254 490 V C 2.501 178.605 176.094 0.016 0.000 1.076 490 V CA 1.491 63.838 62.300 0.079 0.000 1.087 490 V CB -1.045 30.854 31.823 0.127 0.000 0.674 490 V HN 0.434 nan 8.190 nan 0.000 0.470 491 L N -0.691 120.572 121.223 0.066 0.000 2.275 491 L HA -0.159 4.180 4.340 -0.000 0.000 0.215 491 L C 2.383 179.065 176.870 -0.313 0.000 1.119 491 L CA 1.919 56.731 54.840 -0.046 0.000 0.790 491 L CB -1.215 40.846 42.059 0.004 0.000 0.919 491 L HN 0.583 nan 8.230 nan 0.000 0.443 492 C N -0.150 118.811 119.300 -0.566 0.000 2.500 492 C HA -0.106 4.354 4.460 -0.000 0.000 0.279 492 C C 2.582 177.498 174.990 -0.123 0.000 1.288 492 C CA 0.463 59.088 59.018 -0.655 0.000 1.710 492 C CB -0.323 26.924 27.740 -0.822 0.000 2.052 492 C HN 0.528 nan 8.230 nan 0.000 0.488 493 E N -0.206 119.983 120.200 -0.018 0.000 2.070 493 E HA -0.273 4.077 4.350 -0.000 0.000 0.197 493 E C 2.175 178.678 176.600 -0.162 0.000 1.004 493 E CA 2.056 58.394 56.400 -0.103 0.000 0.805 493 E CB -0.250 29.307 29.700 -0.238 0.000 0.744 493 E HN 0.771 nan 8.360 nan 0.000 0.451 494 C N 0.085 119.245 119.300 -0.234 0.000 2.401 494 C HA -0.181 4.279 4.460 -0.000 0.000 0.276 494 C C 2.428 177.178 174.990 -0.401 0.000 1.233 494 C CA 0.626 59.448 59.018 -0.326 0.000 1.753 494 C CB -1.253 26.208 27.740 -0.465 0.000 2.029 494 C HN 0.430 nan 8.230 nan 0.000 0.478 495 Y N 0.956 121.012 120.300 -0.408 0.000 2.184 495 Y HA -0.114 4.436 4.550 -0.000 0.000 0.290 495 Y C 2.303 177.681 175.900 -0.871 0.000 1.129 495 Y CA 2.040 59.708 58.100 -0.721 0.000 1.144 495 Y CB -0.708 37.140 38.460 -1.019 0.000 0.995 495 Y HN 0.292 nan 8.280 nan 0.000 0.513 496 D N -0.418 119.729 120.400 -0.422 0.000 2.084 496 D HA -0.170 4.470 4.640 -0.000 0.000 0.194 496 D C 2.211 178.464 176.300 -0.077 0.000 0.990 496 D CA 1.508 55.461 54.000 -0.079 0.000 0.826 496 D CB -0.238 40.764 40.800 0.337 0.000 0.971 496 D HN 0.232 nan 8.370 nan 0.000 0.453 497 A N 0.071 122.871 122.820 -0.034 0.000 1.832 497 A HA 0.079 4.399 4.320 -0.000 0.000 0.214 497 A C 2.456 180.091 177.584 0.086 0.000 1.200 497 A CA 1.932 54.037 52.037 0.112 0.000 0.610 497 A CB -1.486 17.675 19.000 0.268 0.000 0.842 497 A HN 0.342 nan 8.150 nan 0.000 0.444 498 G N -1.268 107.588 108.800 0.093 0.000 2.562 498 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.223 498 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.223 498 G C 1.579 176.453 174.900 -0.043 0.000 1.102 498 G CA 1.406 46.575 45.100 0.116 0.000 0.742 498 G HN 0.551 nan 8.290 nan 0.000 0.587 499 C N -0.387 118.790 119.300 -0.205 0.000 2.519 499 C HA 0.512 4.972 4.460 -0.000 0.000 0.281 499 C C 3.381 178.189 174.990 -0.302 0.000 1.331 499 C CA 0.910 59.723 59.018 -0.343 0.000 1.725 499 C CB -0.811 26.530 27.740 -0.665 0.000 2.079 499 C HN 0.568 nan 8.230 nan 0.000 0.496 500 A N 0.252 122.902 122.820 -0.283 0.000 1.828 500 A HA -0.071 4.249 4.320 -0.000 0.000 0.215 500 A C 1.663 178.988 177.584 -0.431 0.000 1.203 500 A CA 1.881 53.696 52.037 -0.370 0.000 0.614 500 A CB -0.886 17.690 19.000 -0.707 0.000 0.844 500 A HN 0.751 nan 8.150 nan 0.000 0.445 501 W N -2.177 118.922 121.300 -0.335 0.000 2.816 501 W HA 0.191 4.851 4.660 -0.000 0.000 0.302 501 W C 1.908 178.194 176.519 -0.389 0.000 1.063 501 W CA 0.463 57.527 57.345 -0.468 0.000 1.644 501 W CB -1.453 27.491 29.460 -0.859 0.000 1.201 501 W HN 0.312 nan 8.180 nan 0.000 0.506 502 Y N 1.551 121.999 120.300 0.246 0.000 2.554 502 Y HA -0.228 4.322 4.550 -0.000 0.000 0.273 502 Y C 0.738 176.643 175.900 0.009 0.000 1.184 502 Y CA 1.009 59.146 58.100 0.062 0.000 1.457 502 Y CB -1.784 36.675 38.460 -0.003 0.000 0.961 502 Y HN 0.285 nan 8.280 nan 0.000 0.596 503 E N -0.807 119.440 120.200 0.079 0.000 2.389 503 E HA -0.229 4.121 4.350 -0.000 0.000 0.243 503 E C -1.088 175.521 176.600 0.016 0.000 1.154 503 E CA 0.186 56.602 56.400 0.028 0.000 0.723 503 E CB -1.605 28.115 29.700 0.033 0.000 1.261 503 E HN 0.409 nan 8.360 nan 0.000 0.390 504 L N 1.150 122.375 121.223 0.004 0.000 2.287 504 L HA 0.305 4.645 4.340 -0.000 0.000 0.287 504 L C 1.080 177.927 176.870 -0.038 0.000 1.022 504 L CA -0.692 54.138 54.840 -0.017 0.000 0.814 504 L CB 1.314 43.356 42.059 -0.028 0.000 1.217 504 L HN 0.081 nan 8.230 nan 0.000 0.420 505 T N -0.051 114.494 114.554 -0.015 0.000 2.906 505 T HA 0.057 4.407 4.350 -0.000 0.000 0.320 505 T C -1.743 172.976 174.700 0.031 0.000 1.088 505 T CA -1.074 61.027 62.100 0.002 0.000 1.120 505 T CB 0.482 69.363 68.868 0.021 0.000 1.000 505 T HN 0.370 nan 8.240 nan 0.000 0.550 506 P HA -0.136 nan 4.420 nan 0.000 0.218 506 P C 1.531 178.962 177.300 0.219 0.000 1.146 506 P CA 1.565 64.790 63.100 0.210 0.000 0.820 506 P CB -0.272 31.550 31.700 0.203 0.000 0.778 507 A N -0.183 122.710 122.820 0.122 0.000 1.841 507 A HA -0.228 4.092 4.320 -0.000 0.000 0.214 507 A C 2.180 179.806 177.584 0.070 0.000 1.195 507 A CA 1.730 53.827 52.037 0.100 0.000 0.611 507 A CB -1.240 17.801 19.000 0.068 0.000 0.835 507 A HN 0.134 nan 8.150 nan 0.000 0.443 508 E N -0.676 119.542 120.200 0.032 0.000 2.023 508 E HA -0.145 4.205 4.350 -0.000 0.000 0.196 508 E C 1.952 178.529 176.600 -0.039 0.000 1.003 508 E CA 1.767 58.165 56.400 -0.002 0.000 0.809 508 E CB -0.461 29.229 29.700 -0.016 0.000 0.755 508 E HN 0.561 nan 8.360 nan 0.000 0.449 509 T N 0.681 115.182 114.554 -0.088 0.000 2.969 509 T HA -0.136 4.213 4.350 -0.000 0.000 0.271 509 T C 1.768 176.301 174.700 -0.278 0.000 1.127 509 T CA 1.058 63.011 62.100 -0.246 0.000 1.102 509 T CB -0.128 68.478 68.868 -0.436 0.000 0.855 509 T HN 0.042 nan 8.240 nan 0.000 0.536 510 S N 0.502 116.174 115.700 -0.047 0.000 2.324 510 S HA 0.001 4.470 4.470 -0.000 0.000 0.210 510 S C 2.243 176.865 174.600 0.036 0.000 1.027 510 S CA 0.640 58.883 58.200 0.071 0.000 0.945 510 S CB -0.745 62.577 63.200 0.203 0.000 0.908 510 S HN 0.337 nan 8.310 nan 0.000 0.496 511 V N 3.015 122.954 119.914 0.042 0.000 2.313 511 V HA -0.333 3.787 4.120 -0.000 0.000 0.253 511 V C 2.247 178.354 176.094 0.022 0.000 1.070 511 V CA 2.099 64.421 62.300 0.037 0.000 1.057 511 V CB -0.550 31.291 31.823 0.029 0.000 0.653 511 V HN 0.376 nan 8.190 nan 0.000 0.450 512 R N -0.835 119.657 120.500 -0.014 0.000 2.070 512 R HA -0.082 4.258 4.340 -0.000 0.000 0.233 512 R C 2.319 178.611 176.300 -0.013 0.000 1.137 512 R CA 1.790 57.877 56.100 -0.022 0.000 0.945 512 R CB -0.600 29.654 30.300 -0.078 0.000 0.845 512 R HN 0.426 nan 8.270 nan 0.000 0.430 513 L N 1.049 122.228 121.223 -0.074 0.000 2.265 513 L HA -0.136 4.204 4.340 -0.000 0.000 0.215 513 L C 2.159 179.060 176.870 0.053 0.000 1.117 513 L CA 1.545 56.334 54.840 -0.086 0.000 0.782 513 L CB -0.546 41.412 42.059 -0.169 0.000 0.914 513 L HN 0.097 nan 8.230 nan 0.000 0.441 514 R N 0.033 120.576 120.500 0.073 0.000 2.052 514 R HA -0.014 4.326 4.340 -0.000 0.000 0.224 514 R C 2.331 178.706 176.300 0.125 0.000 1.165 514 R CA 1.707 57.871 56.100 0.106 0.000 0.939 514 R CB -0.724 29.628 30.300 0.088 0.000 0.834 514 R HN 0.247 nan 8.270 nan 0.000 0.435 515 A N -0.157 122.724 122.820 0.101 0.000 1.971 515 A HA -0.286 4.034 4.320 -0.000 0.000 0.222 515 A C 2.171 179.836 177.584 0.135 0.000 1.182 515 A CA 2.011 54.107 52.037 0.099 0.000 0.649 515 A CB -1.155 17.891 19.000 0.077 0.000 0.818 515 A HN 0.685 nan 8.150 nan 0.000 0.458 516 Y N 0.280 120.588 120.300 0.014 0.000 2.274 516 Y HA -0.146 4.404 4.550 -0.000 0.000 0.290 516 Y C 1.903 177.823 175.900 0.034 0.000 1.145 516 Y CA 1.366 59.470 58.100 0.006 0.000 1.203 516 Y CB -0.077 38.367 38.460 -0.027 0.000 0.984 516 Y HN 0.194 nan 8.280 nan 0.000 0.533 517 L N 0.404 121.822 121.223 0.326 0.000 2.007 517 L HA -0.206 4.134 4.340 -0.000 0.000 0.205 517 L C 1.923 178.861 176.870 0.113 0.000 1.073 517 L CA 1.600 56.586 54.840 0.243 0.000 0.744 517 L CB -1.628 40.554 42.059 0.206 0.000 0.898 517 L HN 0.316 nan 8.230 nan 0.000 0.435 518 N N -0.426 118.331 118.700 0.094 0.000 2.334 518 N HA -0.106 4.634 4.740 -0.000 0.000 0.187 518 N C 0.733 176.269 175.510 0.044 0.000 1.016 518 N CA 0.594 53.683 53.050 0.064 0.000 0.879 518 N CB -0.403 38.122 38.487 0.064 0.000 0.965 518 N HN 0.314 nan 8.380 nan 0.000 0.438 519 T N 2.906 117.473 114.554 0.022 0.000 2.907 519 T HA 0.253 4.603 4.350 -0.000 0.000 0.298 519 T C -2.135 172.566 174.700 0.002 0.000 1.017 519 T CA -1.010 61.092 62.100 0.003 0.000 1.118 519 T CB 1.595 70.430 68.868 -0.054 0.000 0.948 519 T HN 0.052 nan 8.240 nan 0.000 0.531 520 P HA 0.332 nan 4.420 nan 0.000 0.277 520 P C 0.820 178.237 177.300 0.194 0.000 1.271 520 P CA -0.226 62.926 63.100 0.088 0.000 0.795 520 P CB 0.182 31.909 31.700 0.044 0.000 1.101 521 G N -0.858 108.040 108.800 0.163 0.000 2.309 521 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.286 521 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.286 521 G C -0.290 174.678 174.900 0.113 0.000 1.002 521 G CA 0.295 45.532 45.100 0.227 0.000 0.786 521 G HN 0.394 nan 8.290 nan 0.000 0.511 522 L N -0.808 120.417 121.223 0.003 0.000 2.341 522 L HA 0.495 4.835 4.340 -0.000 0.000 0.267 522 L C -1.964 174.913 176.870 0.011 0.000 1.009 522 L CA -2.517 52.255 54.840 -0.112 0.000 0.819 522 L CB 2.120 43.923 42.059 -0.428 0.000 1.323 522 L HN -0.153 nan 8.230 nan 0.000 0.425 523 P HA 0.189 nan 4.420 nan 0.000 0.271 523 P C -1.102 176.425 177.300 0.377 0.000 1.244 523 P CA -0.221 63.029 63.100 0.250 0.000 0.793 523 P CB 0.755 32.649 31.700 0.324 0.000 0.984 524 V N -2.731 117.363 119.914 0.299 0.000 3.165 524 V HA 0.890 5.010 4.120 -0.000 0.000 0.309 524 V C -0.509 175.429 176.094 -0.261 0.000 1.267 524 V CA -0.871 61.516 62.300 0.146 0.000 1.067 524 V CB 1.475 33.339 31.823 0.068 0.000 1.082 524 V HN 1.007 nan 8.190 nan 0.000 0.451 525 C N -0.874 118.198 119.300 -0.381 0.000 3.275 525 C HA 0.663 5.123 4.460 -0.000 0.000 0.340 525 C C -0.808 173.982 174.990 -0.334 0.000 1.366 525 C CA -0.695 57.996 59.018 -0.546 0.000 1.227 525 C CB 0.854 27.927 27.740 -1.112 0.000 1.512 525 C HN 1.106 nan 8.230 nan 0.000 0.461 526 Q N 1.441 121.022 119.800 -0.364 0.000 2.283 526 Q HA 0.152 4.492 4.340 -0.000 0.000 0.301 526 Q C 0.274 176.110 176.000 -0.274 0.000 1.063 526 Q CA 0.867 56.475 55.803 -0.325 0.000 0.952 526 Q CB 0.367 28.829 28.738 -0.460 0.000 1.166 526 Q HN 0.647 nan 8.270 nan 0.000 0.381 527 D N 2.435 122.818 120.400 -0.028 0.000 2.662 527 D HA -0.085 4.555 4.640 -0.000 0.000 0.228 527 D C -0.364 176.109 176.300 0.287 0.000 1.090 527 D CA 0.261 54.327 54.000 0.110 0.000 1.118 527 D CB -0.135 40.736 40.800 0.118 0.000 1.129 527 D HN 0.622 nan 8.370 nan 0.000 0.472 528 H N 1.682 120.930 119.070 0.297 0.000 2.592 528 H HA 0.095 4.651 4.556 -0.000 0.000 0.291 528 H C 1.833 177.437 175.328 0.459 0.000 1.052 528 H CA -0.678 55.613 56.048 0.405 0.000 1.175 528 H CB 0.806 30.943 29.762 0.625 0.000 1.378 528 H HN 0.288 nan 8.280 nan 0.000 0.576 529 L N 0.428 121.919 121.223 0.447 0.000 1.924 529 L HA -0.250 4.090 4.340 -0.000 0.000 0.222 529 L C 2.539 179.582 176.870 0.287 0.000 1.081 529 L CA 1.385 56.455 54.840 0.383 0.000 0.780 529 L CB -0.327 41.900 42.059 0.281 0.000 0.891 529 L HN 0.304 nan 8.230 nan 0.000 0.434 530 E N -0.300 120.033 120.200 0.223 0.000 2.208 530 E HA -0.281 4.069 4.350 -0.000 0.000 0.202 530 E C 1.661 178.345 176.600 0.141 0.000 1.014 530 E CA 1.429 57.923 56.400 0.157 0.000 0.819 530 E CB -0.306 29.472 29.700 0.130 0.000 0.735 530 E HN 0.423 nan 8.360 nan 0.000 0.469 531 F N -1.066 118.862 119.950 -0.037 0.000 2.053 531 F HA -0.066 4.461 4.527 -0.000 0.000 0.292 531 F C 1.791 177.459 175.800 -0.221 0.000 1.125 531 F CA 1.354 59.220 58.000 -0.223 0.000 1.193 531 F CB -1.212 37.532 39.000 -0.427 0.000 0.996 531 F HN 0.059 nan 8.300 nan 0.000 0.470 532 W N 1.253 122.193 121.300 -0.600 0.000 2.315 532 W HA -0.204 4.456 4.660 -0.000 0.000 0.323 532 W C 2.733 178.907 176.519 -0.576 0.000 1.233 532 W CA 1.708 58.594 57.345 -0.766 0.000 1.267 532 W CB -0.945 28.128 29.460 -0.645 0.000 1.160 532 W HN 0.194 nan 8.180 nan 0.000 0.474 533 E N 0.902 120.903 120.200 -0.332 0.000 2.147 533 E HA -0.304 4.046 4.350 -0.000 0.000 0.199 533 E C 2.182 178.787 176.600 0.008 0.000 1.005 533 E CA 2.212 58.506 56.400 -0.176 0.000 0.810 533 E CB -0.239 29.497 29.700 0.060 0.000 0.736 533 E HN 0.298 nan 8.360 nan 0.000 0.460 534 S N 0.022 115.717 115.700 -0.007 0.000 2.354 534 S HA -0.191 4.279 4.470 -0.000 0.000 0.219 534 S C 2.114 176.764 174.600 0.084 0.000 1.035 534 S CA 1.576 59.800 58.200 0.040 0.000 1.037 534 S CB -1.029 62.189 63.200 0.030 0.000 0.956 534 S HN 0.183 nan 8.310 nan 0.000 0.428 535 V N 1.633 121.522 119.914 -0.042 0.000 2.231 535 V HA -0.234 3.886 4.120 -0.000 0.000 0.250 535 V C 2.424 178.493 176.094 -0.040 0.000 1.058 535 V CA 2.455 64.738 62.300 -0.028 0.000 1.022 535 V CB -1.314 30.343 31.823 -0.276 0.000 0.640 535 V HN 0.487 nan 8.190 nan 0.000 0.445 536 F N 0.475 120.437 119.950 0.019 0.000 2.216 536 F HA -0.151 4.376 4.527 -0.000 0.000 0.300 536 F C 2.578 178.375 175.800 -0.004 0.000 1.085 536 F CA 1.683 59.683 58.000 0.001 0.000 1.326 536 F CB -1.322 37.663 39.000 -0.026 0.000 1.027 536 F HN 0.087 nan 8.300 nan 0.000 0.497 537 T N -0.638 114.025 114.554 0.181 0.000 2.849 537 T HA -0.157 4.193 4.350 -0.000 0.000 0.270 537 T C 2.259 176.981 174.700 0.037 0.000 1.066 537 T CA 1.359 63.532 62.100 0.120 0.000 1.130 537 T CB -0.766 68.187 68.868 0.141 0.000 0.864 537 T HN 0.493 nan 8.240 nan 0.000 0.481 538 G N 1.083 109.871 108.800 -0.020 0.000 2.486 538 G HA2 0.129 4.089 3.960 -0.000 0.000 0.210 538 G HA3 0.129 4.089 3.960 -0.000 0.000 0.210 538 G C 0.686 175.422 174.900 -0.273 0.000 1.168 538 G CA -0.414 44.492 45.100 -0.323 0.000 0.820 538 G HN 0.460 nan 8.290 nan 0.000 0.544 539 L N 3.523 124.566 121.223 -0.299 0.000 4.583 539 L HA 0.033 4.373 4.340 -0.000 0.000 0.279 539 L C 0.845 177.531 176.870 -0.306 0.000 1.558 539 L CA -0.099 54.356 54.840 -0.642 0.000 1.052 539 L CB -1.842 39.748 42.059 -0.782 0.000 1.432 539 L HN 0.257 nan 8.230 nan 0.000 0.418 540 T N -3.198 111.367 114.554 0.019 0.000 2.897 540 T HA 0.252 4.602 4.350 -0.000 0.000 0.278 540 T C 0.658 175.573 174.700 0.358 0.000 0.981 540 T CA -0.734 61.435 62.100 0.115 0.000 0.973 540 T CB 1.017 69.805 68.868 -0.134 0.000 1.092 540 T HN 0.443 nan 8.240 nan 0.000 0.543 541 H N -0.574 118.647 119.070 0.253 0.000 2.626 541 H HA -0.129 4.426 4.556 -0.000 0.000 0.317 541 H C 0.114 175.549 175.328 0.179 0.000 1.140 541 H CA 0.257 56.415 56.048 0.185 0.000 1.134 541 H CB -1.260 28.573 29.762 0.119 0.000 1.486 541 H HN 0.619 nan 8.280 nan 0.000 0.417 542 I N 1.100 121.875 120.570 0.342 0.000 2.696 542 I HA -0.000 4.170 4.170 -0.000 0.000 0.284 542 I C 0.836 177.041 176.117 0.146 0.000 1.129 542 I CA 0.261 61.671 61.300 0.182 0.000 1.410 542 I CB 0.723 38.806 38.000 0.138 0.000 1.399 542 I HN 0.181 nan 8.210 nan 0.000 0.579 543 D N 5.960 126.447 120.400 0.145 0.000 2.401 543 D HA 0.097 4.737 4.640 -0.000 0.000 0.254 543 D C 0.884 177.288 176.300 0.173 0.000 1.192 543 D CA 0.337 54.476 54.000 0.232 0.000 0.885 543 D CB 1.682 42.781 40.800 0.498 0.000 1.147 543 D HN 0.694 nan 8.370 nan 0.000 0.478 544 A N 5.468 128.341 122.820 0.088 0.000 1.873 544 A HA -0.246 4.074 4.320 -0.000 0.000 0.218 544 A C 1.847 179.374 177.584 -0.095 0.000 1.193 544 A CA 1.373 53.394 52.037 -0.027 0.000 0.629 544 A CB -0.721 18.205 19.000 -0.124 0.000 0.826 544 A HN 0.803 nan 8.150 nan 0.000 0.447 545 H N -2.352 116.635 119.070 -0.137 0.000 2.518 545 H HA -0.105 4.451 4.556 -0.000 0.000 0.289 545 H C 1.622 176.756 175.328 -0.323 0.000 1.051 545 H CA 1.564 57.453 56.048 -0.264 0.000 1.280 545 H CB -0.171 29.344 29.762 -0.412 0.000 1.380 545 H HN 0.616 nan 8.280 nan 0.000 0.566 546 F N -0.347 119.661 119.950 0.097 0.000 2.387 546 F HA -0.030 4.497 4.527 -0.000 0.000 0.294 546 F C 2.295 178.090 175.800 -0.009 0.000 1.093 546 F CA -0.005 58.022 58.000 0.044 0.000 1.420 546 F CB -0.386 38.630 39.000 0.028 0.000 1.086 546 F HN 0.005 nan 8.300 nan 0.000 0.531 547 L N -0.070 121.224 121.223 0.118 0.000 1.976 547 L HA -0.187 4.153 4.340 -0.000 0.000 0.209 547 L C 2.741 179.582 176.870 -0.048 0.000 1.071 547 L CA 2.114 56.956 54.840 0.004 0.000 0.746 547 L CB -1.229 40.824 42.059 -0.009 0.000 0.890 547 L HN 0.197 nan 8.230 nan 0.000 0.432 548 S N -1.135 114.537 115.700 -0.047 0.000 2.378 548 S HA -0.332 4.138 4.470 -0.000 0.000 0.229 548 S C 1.960 176.547 174.600 -0.021 0.000 1.052 548 S CA 2.036 60.203 58.200 -0.055 0.000 1.084 548 S CB -0.481 62.680 63.200 -0.065 0.000 0.950 548 S HN 0.666 nan 8.310 nan 0.000 0.440 549 Q N 0.109 119.917 119.800 0.014 0.000 2.046 549 Q HA -0.089 4.251 4.340 -0.000 0.000 0.200 549 Q C 2.726 178.750 176.000 0.040 0.000 0.975 549 Q CA 2.007 57.835 55.803 0.042 0.000 0.836 549 Q CB -0.861 27.923 28.738 0.077 0.000 0.896 549 Q HN 0.953 nan 8.270 nan 0.000 0.428 550 T N 0.631 115.208 114.554 0.038 0.000 2.652 550 T HA -0.234 4.116 4.350 -0.000 0.000 0.267 550 T C 1.890 176.575 174.700 -0.025 0.000 1.039 550 T CA 1.695 63.799 62.100 0.006 0.000 1.153 550 T CB -0.393 68.471 68.868 -0.006 0.000 0.863 550 T HN 0.405 nan 8.240 nan 0.000 0.428 551 K N 1.428 121.761 120.400 -0.112 0.000 2.009 551 K HA -0.232 4.088 4.320 -0.000 0.000 0.210 551 K C 2.606 179.250 176.600 0.074 0.000 1.049 551 K CA 1.559 57.718 56.287 -0.213 0.000 0.929 551 K CB -0.567 31.490 32.500 -0.738 0.000 0.714 551 K HN 0.475 nan 8.250 nan 0.000 0.440 552 Q N 0.654 120.494 119.800 0.067 0.000 2.028 552 Q HA -0.222 4.118 4.340 -0.000 0.000 0.213 552 Q C 1.811 177.890 176.000 0.132 0.000 1.017 552 Q CA 2.418 58.298 55.803 0.128 0.000 0.875 552 Q CB -0.459 28.324 28.738 0.075 0.000 0.962 552 Q HN 0.589 nan 8.270 nan 0.000 0.413 553 A N 0.134 123.008 122.820 0.089 0.000 2.236 553 A HA 0.246 4.566 4.320 -0.000 0.000 0.214 553 A C 0.834 178.471 177.584 0.088 0.000 1.287 553 A CA 0.635 52.719 52.037 0.078 0.000 0.909 553 A CB -1.185 17.848 19.000 0.055 0.000 0.839 553 A HN 0.633 nan 8.150 nan 0.000 0.486 554 G N 0.535 109.419 108.800 0.140 0.000 2.247 554 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.260 554 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.260 554 G C -0.570 174.386 174.900 0.092 0.000 0.852 554 G CA 0.352 45.546 45.100 0.156 0.000 1.281 554 G HN 0.506 nan 8.290 nan 0.000 0.378 555 D N 1.456 121.899 120.400 0.073 0.000 2.303 555 D HA 0.169 4.808 4.640 -0.000 0.000 0.236 555 D C 1.678 177.999 176.300 0.035 0.000 1.068 555 D CA -0.726 53.293 54.000 0.032 0.000 0.830 555 D CB 0.760 41.551 40.800 -0.015 0.000 1.109 555 D HN 0.267 nan 8.370 nan 0.000 0.496 556 N N 1.743 120.454 118.700 0.018 0.000 2.063 556 N HA -0.283 4.456 4.740 -0.000 0.000 0.158 556 N C 0.234 175.596 175.510 -0.247 0.000 0.717 556 N CA 1.637 54.644 53.050 -0.072 0.000 0.861 556 N CB -0.373 38.161 38.487 0.079 0.000 0.936 556 N HN 0.421 nan 8.380 nan 0.000 1.115 557 F N 1.266 121.232 119.950 0.025 0.000 2.359 557 F HA 0.299 4.826 4.527 -0.000 0.000 0.369 557 F C -1.450 174.364 175.800 0.022 0.000 1.084 557 F CA -2.031 55.992 58.000 0.039 0.000 1.096 557 F CB 1.916 40.937 39.000 0.035 0.000 1.335 557 F HN -0.023 nan 8.300 nan 0.000 0.457 558 P HA -0.217 nan 4.420 nan 0.000 0.215 558 P C 1.583 178.924 177.300 0.068 0.000 1.157 558 P CA 1.556 64.661 63.100 0.009 0.000 0.859 558 P CB 0.202 31.787 31.700 -0.191 0.000 0.786 559 Y N 0.048 120.368 120.300 0.033 0.000 2.263 559 Y HA -0.049 4.501 4.550 -0.000 0.000 0.292 559 Y C 2.358 178.409 175.900 0.252 0.000 1.130 559 Y CA 0.883 59.057 58.100 0.123 0.000 1.179 559 Y CB -0.755 37.785 38.460 0.132 0.000 0.998 559 Y HN -0.251 nan 8.280 nan 0.000 0.532 560 L N -1.069 120.387 121.223 0.389 0.000 2.109 560 L HA -0.088 4.252 4.340 -0.000 0.000 0.207 560 L C 2.063 179.111 176.870 0.296 0.000 1.086 560 L CA 1.238 56.250 54.840 0.287 0.000 0.760 560 L CB -0.624 41.482 42.059 0.077 0.000 0.910 560 L HN 0.078 nan 8.230 nan 0.000 0.437 561 V N -1.002 119.023 119.914 0.185 0.000 3.541 561 V HA 0.065 4.185 4.120 -0.000 0.000 0.267 561 V C 2.076 178.211 176.094 0.068 0.000 1.213 561 V CA 0.945 63.284 62.300 0.065 0.000 1.149 561 V CB -0.227 31.473 31.823 -0.205 0.000 0.822 561 V HN 0.432 nan 8.190 nan 0.000 0.462 562 A N -2.083 120.779 122.820 0.070 0.000 2.267 562 A HA 0.105 4.425 4.320 -0.000 0.000 0.213 562 A C 1.783 179.363 177.584 -0.005 0.000 1.192 562 A CA 0.281 52.336 52.037 0.029 0.000 0.851 562 A CB -0.144 18.851 19.000 -0.008 0.000 0.881 562 A HN 0.516 nan 8.150 nan 0.000 0.494 563 Y N -0.353 119.906 120.300 -0.067 0.000 2.353 563 Y HA 0.036 4.586 4.550 -0.000 0.000 0.294 563 Y C 2.266 178.151 175.900 -0.025 0.000 1.135 563 Y CA 1.583 59.633 58.100 -0.083 0.000 1.176 563 Y CB 0.018 38.447 38.460 -0.051 0.000 1.124 563 Y HN 0.355 nan 8.280 nan 0.000 0.537 564 Q N 1.016 120.979 119.800 0.271 0.000 2.522 564 Q HA -0.087 4.253 4.340 -0.000 0.000 0.216 564 Q C 0.715 176.666 176.000 -0.081 0.000 0.986 564 Q CA 1.367 57.215 55.803 0.074 0.000 0.901 564 Q CB -0.345 28.608 28.738 0.359 0.000 0.954 564 Q HN 0.409 nan 8.270 nan 0.000 0.502 565 A N -1.797 120.978 122.820 -0.076 0.000 2.631 565 A HA 0.313 4.633 4.320 -0.000 0.000 0.294 565 A C 1.005 178.255 177.584 -0.556 0.000 1.156 565 A CA 0.016 51.888 52.037 -0.274 0.000 0.963 565 A CB 0.389 19.329 19.000 -0.101 0.000 1.202 565 A HN 0.284 nan 8.150 nan 0.000 0.523 566 T N -0.832 113.430 114.554 -0.486 0.000 3.087 566 T HA -0.002 4.348 4.350 -0.000 0.000 0.237 566 T C 2.094 176.569 174.700 -0.375 0.000 0.990 566 T CA 1.440 63.279 62.100 -0.434 0.000 1.160 566 T CB -0.358 68.218 68.868 -0.486 0.000 0.923 566 T HN 0.597 nan 8.240 nan 0.000 0.442 567 V N 0.158 119.787 119.914 -0.474 0.000 2.469 567 V HA -0.167 3.953 4.120 -0.000 0.000 0.251 567 V C 2.432 178.334 176.094 -0.319 0.000 1.064 567 V CA 1.495 63.535 62.300 -0.434 0.000 1.066 567 V CB -1.603 29.776 31.823 -0.740 0.000 0.667 567 V HN 0.557 nan 8.190 nan 0.000 0.461 568 C N 0.248 119.337 119.300 -0.352 0.000 2.456 568 C HA 0.419 4.878 4.460 -0.000 0.000 0.279 568 C C 2.746 177.596 174.990 -0.235 0.000 1.427 568 C CA 0.880 59.713 59.018 -0.307 0.000 1.778 568 C CB -1.384 26.128 27.740 -0.381 0.000 1.842 568 C HN 0.761 nan 8.230 nan 0.000 0.531 569 A N -0.746 121.940 122.820 -0.224 0.000 2.259 569 A HA 0.192 4.512 4.320 -0.000 0.000 0.213 569 A C 2.013 179.558 177.584 -0.066 0.000 1.209 569 A CA -0.041 51.918 52.037 -0.130 0.000 0.910 569 A CB -0.202 18.729 19.000 -0.116 0.000 0.946 569 A HN 0.591 nan 8.150 nan 0.000 0.497 570 R N -0.345 120.110 120.500 -0.075 0.000 2.246 570 R HA 0.227 4.567 4.340 -0.000 0.000 0.199 570 R C 1.203 177.489 176.300 -0.025 0.000 0.984 570 R CA 0.799 56.878 56.100 -0.035 0.000 1.015 570 R CB 0.063 30.344 30.300 -0.032 0.000 0.930 570 R HN 0.349 nan 8.270 nan 0.000 0.475 571 A N 0.996 123.794 122.820 -0.037 0.000 2.545 571 A HA 0.107 4.427 4.320 -0.000 0.000 0.277 571 A C -0.048 177.505 177.584 -0.052 0.000 1.301 571 A CA -0.428 51.595 52.037 -0.023 0.000 0.935 571 A CB 0.357 19.363 19.000 0.009 0.000 1.093 571 A HN 0.094 nan 8.150 nan 0.000 0.519 572 Q N -1.018 118.744 119.800 -0.065 0.000 2.312 572 Q HA -0.231 4.109 4.340 -0.000 0.000 0.309 572 Q C 0.229 176.158 176.000 -0.118 0.000 1.183 572 Q CA 1.201 56.949 55.803 -0.092 0.000 0.950 572 Q CB -2.384 26.300 28.738 -0.090 0.000 1.254 572 Q HN 0.935 nan 8.270 nan 0.000 0.502 573 A N 0.294 123.047 122.820 -0.112 0.000 2.331 573 A HA 0.729 5.048 4.320 -0.000 0.000 0.320 573 A C -2.173 175.313 177.584 -0.164 0.000 1.138 573 A CA -1.766 50.200 52.037 -0.118 0.000 0.790 573 A CB 1.159 20.095 19.000 -0.107 0.000 1.206 573 A HN 0.060 nan 8.150 nan 0.000 0.470 574 P HA 0.158 nan 4.420 nan 0.000 0.271 574 P C -2.720 174.304 177.300 -0.459 0.000 1.233 574 P CA -0.569 62.403 63.100 -0.214 0.000 0.795 574 P CB -0.110 31.542 31.700 -0.080 0.000 0.936 575 P HA 0.323 nan 4.420 nan 0.000 0.283 575 P C -2.210 174.478 177.300 -1.019 0.000 1.271 575 P CA -2.324 60.132 63.100 -1.073 0.000 0.841 575 P CB -0.143 30.714 31.700 -1.406 0.000 1.122 576 P HA -0.124 nan 4.420 nan 0.000 0.225 576 P C 0.165 177.195 177.300 -0.451 0.000 1.141 576 P CA 1.646 64.386 63.100 -0.599 0.000 0.774 576 P CB -0.146 31.273 31.700 -0.468 0.000 0.760 577 S N -4.411 110.909 115.700 -0.633 0.000 2.727 577 S HA 0.142 4.612 4.470 -0.000 0.000 0.275 577 S C -1.651 172.736 174.600 -0.355 0.000 0.995 577 S CA -1.063 56.939 58.200 -0.330 0.000 0.893 577 S CB -0.565 62.619 63.200 -0.027 0.000 1.135 577 S HN -0.006 nan 8.310 nan 0.000 0.460 578 W N 2.060 123.431 121.300 0.119 0.000 2.564 578 W HA 0.355 5.015 4.660 -0.000 0.000 0.414 578 W C 0.668 177.299 176.519 0.187 0.000 0.700 578 W CA -0.400 57.043 57.345 0.163 0.000 2.430 578 W CB 0.226 29.741 29.460 0.092 0.000 1.529 578 W HN 0.755 nan 8.180 nan 0.000 0.795 579 D N 0.849 121.479 120.400 0.383 0.000 2.377 579 D HA -0.061 4.579 4.640 -0.000 0.000 0.245 579 D C 1.568 178.007 176.300 0.232 0.000 1.196 579 D CA 0.057 54.217 54.000 0.266 0.000 0.962 579 D CB 1.124 42.053 40.800 0.216 0.000 1.127 579 D HN 0.384 nan 8.370 nan 0.000 0.471 580 Q N 1.063 120.948 119.800 0.141 0.000 2.515 580 Q HA -0.189 4.150 4.340 -0.000 0.000 0.215 580 Q C 1.974 177.991 176.000 0.029 0.000 0.983 580 Q CA 1.056 56.921 55.803 0.103 0.000 0.905 580 Q CB -0.268 28.511 28.738 0.069 0.000 0.961 580 Q HN 0.569 nan 8.270 nan 0.000 0.503 581 M N 0.073 119.628 119.600 -0.075 0.000 2.099 581 M HA -0.098 4.382 4.480 -0.000 0.000 0.262 581 M C 0.226 176.204 176.300 -0.537 0.000 1.067 581 M CA 1.609 56.673 55.300 -0.393 0.000 1.124 581 M CB 0.140 32.352 32.600 -0.646 0.000 1.353 581 M HN 0.343 nan 8.290 nan 0.000 0.410 582 W N 1.378 122.711 121.300 0.054 0.000 3.314 582 W HA 0.168 4.827 4.660 -0.000 0.000 0.419 582 W C 1.272 177.900 176.519 0.182 0.000 1.021 582 W CA -0.529 56.829 57.345 0.022 0.000 1.935 582 W CB -0.463 28.878 29.460 -0.198 0.000 1.008 582 W HN 0.230 nan 8.180 nan 0.000 0.803 583 K N -0.166 120.402 120.400 0.280 0.000 2.360 583 K HA -0.172 4.147 4.320 -0.000 0.000 0.201 583 K C 1.606 178.380 176.600 0.291 0.000 1.046 583 K CA 1.546 58.008 56.287 0.292 0.000 0.945 583 K CB -1.550 31.054 32.500 0.173 0.000 0.750 583 K HN 0.368 nan 8.250 nan 0.000 0.464 584 C N -0.796 118.682 119.300 0.296 0.000 2.448 584 C HA 0.250 4.710 4.460 -0.000 0.000 0.280 584 C C 2.019 177.299 174.990 0.484 0.000 1.398 584 C CA -0.320 58.920 59.018 0.370 0.000 1.774 584 C CB -1.176 26.842 27.740 0.462 0.000 1.888 584 C HN 0.450 nan 8.230 nan 0.000 0.519 585 L N 0.128 121.616 121.223 0.441 0.000 2.558 585 L HA 0.157 4.497 4.340 -0.000 0.000 0.225 585 L C 2.479 179.623 176.870 0.456 0.000 1.128 585 L CA 0.140 55.239 54.840 0.431 0.000 0.868 585 L CB -0.466 41.772 42.059 0.298 0.000 1.006 585 L HN 0.220 nan 8.230 nan 0.000 0.454 586 I N 0.833 121.653 120.570 0.416 0.000 2.182 586 I HA -0.355 3.814 4.170 -0.000 0.000 0.248 586 I C 2.537 178.689 176.117 0.058 0.000 1.073 586 I CA 1.670 63.065 61.300 0.159 0.000 1.335 586 I CB -0.067 38.004 38.000 0.119 0.000 1.031 586 I HN 0.165 nan 8.210 nan 0.000 0.420 587 R N 0.048 120.612 120.500 0.106 0.000 2.339 587 R HA 0.094 4.434 4.340 -0.000 0.000 0.199 587 R C 1.385 177.720 176.300 0.058 0.000 1.018 587 R CA 1.087 57.220 56.100 0.055 0.000 1.036 587 R CB -0.446 29.882 30.300 0.047 0.000 0.899 587 R HN 0.508 nan 8.270 nan 0.000 0.473 588 L N -0.763 120.524 121.223 0.107 0.000 2.766 588 L HA 0.236 4.576 4.340 -0.000 0.000 0.242 588 L C 1.577 178.490 176.870 0.072 0.000 1.136 588 L CA -0.110 54.787 54.840 0.094 0.000 0.933 588 L CB 0.107 42.251 42.059 0.141 0.000 1.241 588 L HN 0.074 nan 8.230 nan 0.000 0.522 589 K N 1.280 121.699 120.400 0.032 0.000 2.127 589 K HA -0.187 4.133 4.320 -0.000 0.000 0.208 589 K C -0.562 176.027 176.600 -0.017 0.000 1.047 589 K CA 1.726 57.994 56.287 -0.032 0.000 0.927 589 K CB -0.536 31.801 32.500 -0.272 0.000 0.716 589 K HN 0.163 nan 8.250 nan 0.000 0.450 590 P HA -0.127 nan 4.420 nan 0.000 0.214 590 P C 0.001 177.298 177.300 -0.005 0.000 1.163 590 P CA 1.477 64.574 63.100 -0.006 0.000 0.883 590 P CB -0.022 31.673 31.700 -0.007 0.000 0.788 591 T N -1.653 112.878 114.554 -0.039 0.000 3.281 591 T HA 0.606 4.956 4.350 -0.000 0.000 0.359 591 T C -0.311 174.258 174.700 -0.218 0.000 1.459 591 T CA -0.431 61.601 62.100 -0.113 0.000 1.114 591 T CB -0.990 67.842 68.868 -0.060 0.000 1.162 591 T HN -0.131 nan 8.240 nan 0.000 0.665 592 L N 4.554 125.524 121.223 -0.421 0.000 3.055 592 L HA 0.367 4.707 4.340 -0.000 0.000 0.261 592 L C -0.884 175.779 176.870 -0.345 0.000 0.939 592 L CA -0.681 53.950 54.840 -0.347 0.000 1.091 592 L CB 1.428 43.457 42.059 -0.049 0.000 1.690 592 L HN 0.827 nan 8.230 nan 0.000 0.520 593 H N 1.388 120.474 119.070 0.026 0.000 2.932 593 H HA 0.779 5.335 4.556 -0.000 0.000 0.307 593 H C -0.017 175.306 175.328 -0.008 0.000 1.391 593 H CA -0.450 55.609 56.048 0.019 0.000 1.130 593 H CB 2.176 31.950 29.762 0.020 0.000 1.836 593 H HN 0.744 nan 8.280 nan 0.000 0.522 594 G N 0.492 109.396 108.800 0.173 0.000 2.451 594 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.208 594 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.208 594 G C -3.008 171.900 174.900 0.014 0.000 1.248 594 G CA -0.422 44.723 45.100 0.074 0.000 0.989 594 G HN 0.721 nan 8.290 nan 0.000 0.559 595 P HA 0.499 nan 4.420 nan 0.000 0.285 595 P C -0.614 176.633 177.300 -0.088 0.000 1.269 595 P CA -0.125 62.945 63.100 -0.050 0.000 0.844 595 P CB 1.479 33.153 31.700 -0.043 0.000 1.094 596 T N 3.282 117.756 114.554 -0.133 0.000 2.729 596 T HA 0.247 4.596 4.350 -0.000 0.000 0.296 596 T C -1.917 172.673 174.700 -0.183 0.000 0.928 596 T CA -1.276 60.703 62.100 -0.202 0.000 1.045 596 T CB 0.002 68.702 68.868 -0.281 0.000 0.902 596 T HN 0.323 nan 8.240 nan 0.000 0.500 597 P HA 0.081 nan 4.420 nan 0.000 0.235 597 P C 0.250 177.417 177.300 -0.223 0.000 1.720 597 P CA -0.273 62.749 63.100 -0.130 0.000 1.003 597 P CB -0.215 31.468 31.700 -0.028 0.000 1.968 598 L N 1.818 122.905 121.223 -0.226 0.000 2.678 598 L HA -0.083 4.257 4.340 -0.000 0.000 0.285 598 L C 1.385 178.063 176.870 -0.319 0.000 1.233 598 L CA 0.356 55.033 54.840 -0.272 0.000 0.920 598 L CB 0.432 42.373 42.059 -0.196 0.000 1.176 598 L HN 0.250 nan 8.230 nan 0.000 0.495 599 L N 5.845 126.755 121.223 -0.522 0.000 2.556 599 L HA 0.139 4.479 4.340 -0.000 0.000 0.226 599 L C -0.987 175.414 176.870 -0.783 0.000 1.089 599 L CA -0.223 54.197 54.840 -0.701 0.000 0.864 599 L CB 0.104 41.582 42.059 -0.968 0.000 1.067 599 L HN 0.657 nan 8.230 nan 0.000 0.477 600 Y N -3.004 117.206 120.300 -0.150 0.000 2.365 600 Y HA 0.297 4.847 4.550 -0.000 0.000 0.324 600 Y C -0.856 175.033 175.900 -0.019 0.000 1.330 600 Y CA -2.045 55.933 58.100 -0.203 0.000 1.271 600 Y CB -0.050 38.207 38.460 -0.339 0.000 1.306 600 Y HN -0.175 nan 8.280 nan 0.000 0.451 601 R N 2.977 123.600 120.500 0.204 0.000 2.435 601 R HA 0.190 4.530 4.340 -0.000 0.000 0.325 601 R C -0.305 176.161 176.300 0.276 0.000 1.149 601 R CA -0.261 55.961 56.100 0.204 0.000 0.995 601 R CB 0.426 30.811 30.300 0.141 0.000 1.008 601 R HN 0.725 nan 8.270 nan 0.000 0.470 602 L N 1.799 123.211 121.223 0.315 0.000 2.791 602 L HA 0.275 4.615 4.340 -0.000 0.000 0.239 602 L C 0.842 177.845 176.870 0.221 0.000 1.203 602 L CA 0.450 55.440 54.840 0.249 0.000 1.002 602 L CB 0.136 42.362 42.059 0.278 0.000 1.295 602 L HN 0.913 nan 8.230 nan 0.000 0.504 603 G N -1.671 107.254 108.800 0.208 0.000 2.302 603 G HA2 0.292 4.252 3.960 -0.000 0.000 0.276 603 G HA3 0.292 4.252 3.960 -0.000 0.000 0.276 603 G C -0.559 174.439 174.900 0.163 0.000 1.316 603 G CA -0.439 44.768 45.100 0.178 0.000 0.988 603 G HN 0.335 nan 8.290 nan 0.000 0.479 604 A N -1.285 121.622 122.820 0.146 0.000 2.639 604 A HA 0.505 4.825 4.320 -0.000 0.000 0.229 604 A C 0.846 178.488 177.584 0.098 0.000 1.062 604 A CA 1.509 53.616 52.037 0.116 0.000 0.761 604 A CB -0.446 18.624 19.000 0.117 0.000 0.988 604 A HN 2.380 nan 8.150 nan 0.000 0.510 605 V N -0.868 119.074 119.914 0.047 0.000 2.851 605 V HA 0.689 4.809 4.120 -0.000 0.000 0.307 605 V C -0.369 175.712 176.094 -0.020 0.000 1.129 605 V CA -0.587 61.707 62.300 -0.011 0.000 0.932 605 V CB 1.429 33.241 31.823 -0.018 0.000 1.024 605 V HN 0.931 nan 8.190 nan 0.000 0.426 606 Q N 1.634 121.399 119.800 -0.058 0.000 2.028 606 Q HA 0.389 4.729 4.340 -0.000 0.000 0.207 606 Q C -0.472 175.499 176.000 -0.048 0.000 0.776 606 Q CA -0.135 55.648 55.803 -0.034 0.000 1.015 606 Q CB 1.168 29.904 28.738 -0.004 0.000 1.215 606 Q HN 0.925 nan 8.270 nan 0.000 0.445 607 N N 0.415 119.064 118.700 -0.085 0.000 2.469 607 N HA 0.193 4.933 4.740 -0.000 0.000 0.286 607 N C -1.180 174.288 175.510 -0.071 0.000 1.275 607 N CA -0.690 52.313 53.050 -0.078 0.000 0.790 607 N CB 1.240 39.655 38.487 -0.120 0.000 1.446 607 N HN -0.018 nan 8.380 nan 0.000 0.501 608 E N 0.530 120.697 120.200 -0.055 0.000 2.480 608 E HA 0.088 4.438 4.350 -0.000 0.000 0.258 608 E C -0.475 176.083 176.600 -0.070 0.000 0.984 608 E CA 0.041 56.412 56.400 -0.049 0.000 0.930 608 E CB 0.381 30.059 29.700 -0.036 0.000 0.936 608 E HN 0.325 nan 8.360 nan 0.000 0.466 609 V N 2.324 122.197 119.914 -0.068 0.000 2.370 609 V HA 0.461 4.580 4.120 -0.000 0.000 0.283 609 V C 0.111 176.163 176.094 -0.070 0.000 1.023 609 V CA -0.919 61.330 62.300 -0.085 0.000 0.857 609 V CB 0.511 32.282 31.823 -0.086 0.000 0.985 609 V HN 0.499 nan 8.190 nan 0.000 0.443 610 I N 3.561 124.087 120.570 -0.073 0.000 2.315 610 I HA 0.504 4.674 4.170 -0.000 0.000 0.291 610 I C 0.063 176.146 176.117 -0.058 0.000 1.006 610 I CA -0.650 60.616 61.300 -0.056 0.000 1.265 610 I CB 1.463 39.435 38.000 -0.046 0.000 1.387 610 I HN 0.585 nan 8.210 nan 0.000 0.475 611 L N 5.170 126.361 121.223 -0.053 0.000 2.865 611 L HA 0.339 4.679 4.340 -0.000 0.000 0.233 611 L C 0.555 177.400 176.870 -0.042 0.000 1.320 611 L CA -0.196 54.611 54.840 -0.055 0.000 1.225 611 L CB -0.828 41.195 42.059 -0.060 0.000 1.542 611 L HN 0.856 nan 8.230 nan 0.000 0.432 612 T N -5.727 108.810 114.554 -0.029 0.000 3.041 612 T HA 0.023 4.373 4.350 -0.000 0.000 0.276 612 T C 0.781 175.462 174.700 -0.031 0.000 0.948 612 T CA -0.257 61.823 62.100 -0.034 0.000 0.885 612 T CB -0.097 68.742 68.868 -0.049 0.000 1.175 612 T HN 0.332 nan 8.240 nan 0.000 0.529 613 H N 3.831 122.858 119.070 -0.072 0.000 3.214 613 H HA 0.027 4.583 4.556 -0.000 0.000 0.291 613 H C -1.627 173.676 175.328 -0.041 0.000 0.926 613 H CA -0.734 55.274 56.048 -0.067 0.000 1.409 613 H CB 0.993 30.699 29.762 -0.094 0.000 1.406 613 H HN 0.009 nan 8.280 nan 0.000 0.561 614 P HA -0.299 nan 4.420 nan 0.000 0.222 614 P C 1.740 179.109 177.300 0.114 0.000 1.154 614 P CA 1.243 64.333 63.100 -0.016 0.000 0.874 614 P CB 0.269 31.925 31.700 -0.073 0.000 0.787 615 I N -1.031 119.686 120.570 0.246 0.000 2.133 615 I HA -0.188 3.982 4.170 -0.000 0.000 0.238 615 I C 2.096 178.299 176.117 0.143 0.000 1.074 615 I CA 2.031 63.448 61.300 0.195 0.000 1.342 615 I CB -1.958 36.155 38.000 0.188 0.000 1.053 615 I HN 0.039 nan 8.210 nan 0.000 0.404 616 T N 1.371 115.973 114.554 0.079 0.000 2.649 616 T HA -0.284 4.066 4.350 -0.000 0.000 0.268 616 T C 1.898 176.605 174.700 0.011 0.000 1.036 616 T CA 1.722 63.816 62.100 -0.010 0.000 1.157 616 T CB -0.315 68.530 68.868 -0.038 0.000 0.861 616 T HN 0.329 nan 8.240 nan 0.000 0.445 617 K N -0.104 120.321 120.400 0.041 0.000 1.978 617 K HA -0.164 4.156 4.320 -0.000 0.000 0.214 617 K C 2.069 178.706 176.600 0.062 0.000 1.049 617 K CA 1.847 58.151 56.287 0.028 0.000 0.939 617 K CB -0.596 31.924 32.500 0.033 0.000 0.721 617 K HN 0.354 nan 8.250 nan 0.000 0.441 618 Y N 2.184 122.473 120.300 -0.018 0.000 1.967 618 Y HA -0.356 4.194 4.550 -0.000 0.000 0.260 618 Y C 2.064 177.945 175.900 -0.031 0.000 1.181 618 Y CA 1.851 59.941 58.100 -0.016 0.000 1.097 618 Y CB -0.429 38.034 38.460 0.005 0.000 0.934 618 Y HN 0.013 nan 8.280 nan 0.000 0.492 619 I N 0.336 121.002 120.570 0.159 0.000 2.229 619 I HA -0.408 3.762 4.170 -0.000 0.000 0.250 619 I C 2.378 178.425 176.117 -0.116 0.000 1.096 619 I CA 2.019 63.328 61.300 0.014 0.000 1.358 619 I CB -1.405 36.603 38.000 0.013 0.000 1.047 619 I HN 0.505 nan 8.210 nan 0.000 0.422 620 M N 0.169 119.697 119.600 -0.120 0.000 2.077 620 M HA -0.138 4.342 4.480 -0.000 0.000 0.261 620 M C 2.521 178.704 176.300 -0.194 0.000 1.070 620 M CA 2.043 57.247 55.300 -0.160 0.000 1.125 620 M CB -0.582 31.948 32.600 -0.117 0.000 1.339 620 M HN 0.223 nan 8.290 nan 0.000 0.409 621 A N -0.240 122.470 122.820 -0.182 0.000 1.908 621 A HA -0.194 4.126 4.320 -0.000 0.000 0.218 621 A C 2.279 179.706 177.584 -0.261 0.000 1.181 621 A CA 1.813 53.729 52.037 -0.201 0.000 0.627 621 A CB -1.396 17.490 19.000 -0.189 0.000 0.818 621 A HN 0.646 nan 8.150 nan 0.000 0.445 622 C N -1.153 117.949 119.300 -0.330 0.000 2.419 622 C HA -0.024 4.436 4.460 -0.000 0.000 0.281 622 C C 2.445 177.251 174.990 -0.305 0.000 1.336 622 C CA 1.084 59.931 59.018 -0.285 0.000 1.770 622 C CB -1.315 26.266 27.740 -0.265 0.000 1.929 622 C HN 0.629 nan 8.230 nan 0.000 0.509 623 M N 1.196 120.553 119.600 -0.406 0.000 2.696 623 M HA 0.029 4.509 4.480 -0.000 0.000 0.220 623 M C 0.377 176.392 176.300 -0.475 0.000 1.133 623 M CA 0.402 55.293 55.300 -0.681 0.000 1.016 623 M CB -0.354 31.889 32.600 -0.596 0.000 1.740 623 M HN 0.602 nan 8.290 nan 0.000 0.502 624 S N 0.000 115.501 115.700 -0.332 0.000 2.498 624 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 624 S CA 0.000 58.063 58.200 -0.229 0.000 1.107 624 S CB 0.000 63.090 63.200 -0.184 0.000 0.593 624 S HN 0.000 nan 8.310 nan 0.000 0.517