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 1k93_1_B DATA FIRST_RESID 294 DATA SEQUENCE DVLKGEKALK ASGLVPEHAD AFKKIARELN TYILFRPVNK LATNLIKSGV DATA SEQUENCE ATKGLNVHGK SSDWGPVAGY IPFDQDLSKK HGQQLAVEKG NLENKKSITE DATA SEQUENCE HEGEIGKIPL KLDHLRIEEL KENGIILKGK KEIDNGKKYY LLESNNQVYE DATA SEQUENCE FRISDENNEV QYKTKEGKIT VLGEKFNWRN IEVMAKNVEG VLKPLTADYD DATA SEQUENCE LFALAPSLTE IKKQIPQKEW DKVVNTPNSL EKQKGVTNLL IKYGIERKPD DATA SEQUENCE STKGTLSNWQ KQMLDRLNEA VKYTGYTGGD VVNHGTEQDN EEFPEKDNEI DATA SEQUENCE FIINPEGEFI LTKNWEMTGR FIEKNITGKD YLYYFNRSYN KIAPGNKAYI DATA SEQUENCE EWTDPITKAK INTIPXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXS DATA SEQUENCE VKKIAGYLSD YYNSANHIFS QEKKRKISIF RGIQAYNEIE NVLKSKQIAP DATA SEQUENCE EYKNYFQYLK ERITNQVQLL LTHQKXXXXF KLLYKQLNFT ENETDNFEVF DATA SEQUENCE QKIID 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 294 D HA 0.000 nan 4.640 nan 0.000 0.175 294 D C 0.000 176.316 176.300 0.027 0.000 2.045 294 D CA 0.000 54.015 54.000 0.025 0.000 0.868 294 D CB 0.000 40.809 40.800 0.015 0.000 0.688 295 V N -1.525 118.413 119.914 0.039 0.000 3.610 295 V HA 0.672 4.792 4.120 -0.001 0.000 0.285 295 V C 0.537 176.652 176.094 0.035 0.000 1.012 295 V CA -0.555 61.762 62.300 0.028 0.000 0.975 295 V CB 0.810 32.651 31.823 0.030 0.000 1.247 295 V HN 0.076 nan 8.190 nan 0.000 0.424 296 L N -0.541 120.705 121.223 0.038 0.000 2.283 296 L HA 0.764 5.104 4.340 -0.001 0.000 0.259 296 L C -0.274 176.639 176.870 0.072 0.000 1.027 296 L CA -0.948 53.926 54.840 0.057 0.000 0.828 296 L CB 2.131 44.231 42.059 0.069 0.000 1.380 296 L HN 0.718 nan 8.230 nan 0.000 0.425 297 K N -0.649 119.804 120.400 0.088 0.000 2.548 297 K HA 0.595 4.915 4.320 -0.001 0.000 0.282 297 K C -0.729 175.944 176.600 0.120 0.000 1.006 297 K CA -0.484 55.866 56.287 0.105 0.000 0.892 297 K CB 2.214 34.755 32.500 0.068 0.000 1.499 297 K HN 0.829 nan 8.250 nan 0.000 0.433 298 G N 1.512 110.387 108.800 0.124 0.000 2.955 298 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.604 298 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.604 298 G C 0.628 175.638 174.900 0.182 0.000 1.572 298 G CA 0.317 45.475 45.100 0.096 0.000 1.016 298 G HN 0.740 nan 8.290 nan 0.000 0.569 299 E N 0.504 120.804 120.200 0.167 0.000 2.571 299 E HA -0.404 3.945 4.350 -0.001 0.000 0.249 299 E C 2.230 178.917 176.600 0.146 0.000 1.061 299 E CA 2.461 58.961 56.400 0.166 0.000 1.264 299 E CB -0.558 29.196 29.700 0.090 0.000 1.145 299 E HN 0.759 nan 8.360 nan 0.000 0.484 300 K N 0.621 121.084 120.400 0.104 0.000 2.148 300 K HA -0.253 4.066 4.320 -0.001 0.000 0.213 300 K C 1.932 178.594 176.600 0.104 0.000 1.050 300 K CA 2.405 58.741 56.287 0.083 0.000 0.932 300 K CB -0.643 31.898 32.500 0.068 0.000 0.717 300 K HN 0.252 nan 8.250 nan 0.000 0.462 301 A N 0.083 123.005 122.820 0.170 0.000 1.854 301 A HA -0.047 4.273 4.320 -0.001 0.000 0.214 301 A C 2.137 179.851 177.584 0.216 0.000 1.192 301 A CA 1.360 53.530 52.037 0.223 0.000 0.611 301 A CB -0.778 18.407 19.000 0.307 0.000 0.832 301 A HN 0.370 nan 8.150 nan 0.000 0.442 302 L N 0.096 121.484 121.223 0.275 0.000 2.189 302 L HA -0.153 4.187 4.340 -0.001 0.000 0.214 302 L C 1.724 178.503 176.870 -0.151 0.000 1.097 302 L CA 1.946 56.768 54.840 -0.030 0.000 0.764 302 L CB -0.373 41.785 42.059 0.164 0.000 0.900 302 L HN 0.314 nan 8.230 nan 0.000 0.436 303 K N -0.856 119.526 120.400 -0.030 0.000 2.569 303 K HA 0.153 4.472 4.320 -0.001 0.000 0.193 303 K C 1.106 177.666 176.600 -0.067 0.000 1.026 303 K CA 0.490 56.747 56.287 -0.050 0.000 1.093 303 K CB 0.014 32.511 32.500 -0.005 0.000 0.849 303 K HN 0.471 nan 8.250 nan 0.000 0.509 304 A N 0.057 122.821 122.820 -0.093 0.000 2.548 304 A HA 0.023 4.342 4.320 -0.001 0.000 0.236 304 A C 1.725 179.224 177.584 -0.141 0.000 1.246 304 A CA -0.124 51.868 52.037 -0.075 0.000 0.993 304 A CB 0.244 19.240 19.000 -0.006 0.000 1.209 304 A HN 0.209 nan 8.150 nan 0.000 0.570 305 S N -1.286 114.221 115.700 -0.322 0.000 2.414 305 S HA 0.326 4.795 4.470 -0.001 0.000 0.227 305 S C 1.729 176.103 174.600 -0.376 0.000 1.022 305 S CA 1.373 59.276 58.200 -0.494 0.000 0.958 305 S CB -0.222 62.145 63.200 -1.388 0.000 0.797 305 S HN 1.897 nan 8.310 nan 0.000 0.493 306 G N 0.476 109.075 108.800 -0.334 0.000 2.195 306 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.246 306 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.246 306 G C -0.063 174.670 174.900 -0.278 0.000 0.984 306 G CA 0.171 45.132 45.100 -0.232 0.000 0.633 306 G HN 0.457 nan 8.290 nan 0.000 0.525 307 L N 0.801 121.731 121.223 -0.487 0.000 2.473 307 L HA 0.488 4.827 4.340 -0.001 0.000 0.268 307 L C 1.107 177.747 176.870 -0.382 0.000 1.215 307 L CA -0.044 54.454 54.840 -0.571 0.000 0.823 307 L CB 1.098 42.567 42.059 -0.983 0.000 1.099 307 L HN 0.020 nan 8.230 nan 0.000 0.483 308 V N 4.731 124.457 119.914 -0.314 0.000 2.385 308 V HA 0.161 4.280 4.120 -0.001 0.000 0.269 308 V C -1.272 174.757 176.094 -0.108 0.000 1.043 308 V CA -1.060 61.137 62.300 -0.171 0.000 0.906 308 V CB 0.992 32.714 31.823 -0.168 0.000 0.995 308 V HN 0.751 nan 8.190 nan 0.000 0.467 309 P HA -0.237 nan 4.420 nan 0.000 0.219 309 P C 1.177 178.481 177.300 0.008 0.000 1.158 309 P CA 1.507 64.595 63.100 -0.020 0.000 0.895 309 P CB 0.446 32.156 31.700 0.018 0.000 0.792 310 E N -1.466 118.752 120.200 0.030 0.000 2.204 310 E HA -0.188 4.162 4.350 -0.001 0.000 0.195 310 E C 1.919 178.423 176.600 -0.161 0.000 0.990 310 E CA 1.193 57.570 56.400 -0.038 0.000 0.821 310 E CB -0.895 28.769 29.700 -0.060 0.000 0.750 310 E HN 0.547 nan 8.360 nan 0.000 0.477 311 H N -0.705 118.194 119.070 -0.286 0.000 2.465 311 H HA 0.299 4.854 4.556 -0.001 0.000 0.289 311 H C 1.852 176.607 175.328 -0.956 0.000 1.022 311 H CA 0.966 56.665 56.048 -0.580 0.000 1.340 311 H CB -0.186 29.238 29.762 -0.563 0.000 1.437 311 H HN 0.204 nan 8.280 nan 0.000 0.539 312 A N 1.050 123.593 122.820 -0.462 0.000 1.877 312 A HA -0.187 4.132 4.320 -0.001 0.000 0.216 312 A C 1.706 179.356 177.584 0.110 0.000 1.186 312 A CA 1.876 53.724 52.037 -0.315 0.000 0.620 312 A CB -0.430 18.384 19.000 -0.310 0.000 0.822 312 A HN 0.283 nan 8.150 nan 0.000 0.443 313 D N 0.263 120.763 120.400 0.167 0.000 2.137 313 D HA -0.152 4.488 4.640 -0.001 0.000 0.193 313 D C 2.233 178.625 176.300 0.152 0.000 0.993 313 D CA 2.022 56.153 54.000 0.219 0.000 0.846 313 D CB -0.863 39.998 40.800 0.102 0.000 0.990 313 D HN 0.394 nan 8.370 nan 0.000 0.448 314 A N 0.192 123.029 122.820 0.029 0.000 2.067 314 A HA -0.251 4.068 4.320 -0.001 0.000 0.224 314 A C 2.284 180.008 177.584 0.233 0.000 1.172 314 A CA 1.410 53.481 52.037 0.058 0.000 0.662 314 A CB -1.279 17.702 19.000 -0.032 0.000 0.814 314 A HN 0.332 nan 8.150 nan 0.000 0.468 315 F N -0.495 119.537 119.950 0.137 0.000 2.186 315 F HA -0.178 4.348 4.527 -0.001 0.000 0.299 315 F C 2.396 178.295 175.800 0.164 0.000 1.090 315 F CA 1.127 59.220 58.000 0.156 0.000 1.307 315 F CB -0.140 38.967 39.000 0.178 0.000 1.019 315 F HN 0.219 nan 8.300 nan 0.000 0.489 316 K N 1.065 121.698 120.400 0.387 0.000 2.015 316 K HA -0.256 4.064 4.320 -0.001 0.000 0.216 316 K C 1.768 178.461 176.600 0.155 0.000 1.052 316 K CA 2.043 58.478 56.287 0.247 0.000 0.937 316 K CB -0.279 32.321 32.500 0.166 0.000 0.719 316 K HN 0.174 nan 8.250 nan 0.000 0.446 317 K N 0.457 120.937 120.400 0.134 0.000 2.032 317 K HA -0.227 4.093 4.320 -0.001 0.000 0.218 317 K C 2.069 178.716 176.600 0.079 0.000 1.054 317 K CA 2.136 58.474 56.287 0.085 0.000 0.941 317 K CB -0.470 32.070 32.500 0.067 0.000 0.720 317 K HN 0.046 nan 8.250 nan 0.000 0.449 318 I N 1.078 121.712 120.570 0.108 0.000 2.394 318 I HA -0.210 3.960 4.170 -0.001 0.000 0.251 318 I C 2.346 178.500 176.117 0.061 0.000 1.136 318 I CA 1.211 62.557 61.300 0.077 0.000 1.425 318 I CB -0.547 37.505 38.000 0.087 0.000 1.079 318 I HN 0.194 nan 8.210 nan 0.000 0.425 319 A N 1.194 124.061 122.820 0.077 0.000 1.969 319 A HA -0.203 4.117 4.320 -0.001 0.000 0.218 319 A C 2.428 180.020 177.584 0.014 0.000 1.169 319 A CA 1.864 53.927 52.037 0.043 0.000 0.635 319 A CB -0.519 18.521 19.000 0.067 0.000 0.810 319 A HN 0.543 nan 8.150 nan 0.000 0.445 320 R N -0.525 119.989 120.500 0.024 0.000 2.048 320 R HA 0.081 4.420 4.340 -0.001 0.000 0.221 320 R C 1.740 178.049 176.300 0.015 0.000 1.174 320 R CA 0.966 57.071 56.100 0.008 0.000 0.971 320 R CB -0.844 29.462 30.300 0.010 0.000 0.863 320 R HN 0.390 nan 8.270 nan 0.000 0.439 321 E N 0.968 121.181 120.200 0.021 0.000 2.236 321 E HA -0.208 4.142 4.350 -0.001 0.000 0.205 321 E C 1.625 178.236 176.600 0.019 0.000 1.028 321 E CA 1.738 58.148 56.400 0.018 0.000 0.827 321 E CB -0.199 29.512 29.700 0.018 0.000 0.735 321 E HN 0.452 nan 8.360 nan 0.000 0.470 322 L N 0.376 121.615 121.223 0.026 0.000 2.728 322 L HA 0.132 4.471 4.340 -0.001 0.000 0.238 322 L C 0.428 177.318 176.870 0.035 0.000 1.143 322 L CA -0.475 54.384 54.840 0.032 0.000 0.937 322 L CB -0.067 42.023 42.059 0.051 0.000 1.225 322 L HN 0.076 nan 8.230 nan 0.000 0.507 323 N N 2.794 121.513 118.700 0.030 0.000 2.652 323 N HA -0.164 4.575 4.740 -0.001 0.000 0.281 323 N C -0.594 174.973 175.510 0.094 0.000 1.084 323 N CA 1.306 54.389 53.050 0.055 0.000 0.775 323 N CB -0.215 38.315 38.487 0.071 0.000 0.923 323 N HN 0.522 nan 8.380 nan 0.000 0.558 324 T N -0.359 114.206 114.554 0.018 0.000 2.993 324 T HA 0.399 4.749 4.350 -0.001 0.000 0.312 324 T C -0.472 174.195 174.700 -0.055 0.000 1.115 324 T CA -0.756 61.374 62.100 0.049 0.000 1.027 324 T CB 0.838 69.772 68.868 0.110 0.000 1.116 324 T HN 0.143 nan 8.240 nan 0.000 0.464 325 Y N 1.687 121.977 120.300 -0.018 0.000 2.359 325 Y HA 0.558 5.107 4.550 -0.001 0.000 0.330 325 Y C 0.525 176.429 175.900 0.008 0.000 1.143 325 Y CA -0.653 57.436 58.100 -0.017 0.000 1.318 325 Y CB 0.771 39.217 38.460 -0.023 0.000 1.234 325 Y HN 0.544 nan 8.280 nan 0.000 0.522 326 I N 5.570 126.204 120.570 0.106 0.000 2.411 326 I HA 0.219 4.388 4.170 -0.001 0.000 0.284 326 I C -1.407 174.667 176.117 -0.072 0.000 1.012 326 I CA -0.767 60.506 61.300 -0.045 0.000 1.119 326 I CB 0.938 38.884 38.000 -0.090 0.000 1.261 326 I HN 0.259 nan 8.210 nan 0.000 0.448 327 L N 7.059 128.199 121.223 -0.139 0.000 2.307 327 L HA 0.547 4.887 4.340 -0.001 0.000 0.284 327 L C -0.636 176.120 176.870 -0.190 0.000 1.023 327 L CA -0.213 54.620 54.840 -0.011 0.000 0.810 327 L CB 0.728 42.942 42.059 0.257 0.000 1.231 327 L HN 0.280 nan 8.230 nan 0.000 0.423 328 F N 1.804 121.868 119.950 0.189 0.000 2.508 328 F HA 0.613 5.139 4.527 -0.001 0.000 0.325 328 F C 0.878 176.775 175.800 0.161 0.000 1.090 328 F CA -0.833 57.267 58.000 0.167 0.000 0.945 328 F CB 1.501 40.575 39.000 0.122 0.000 1.156 328 F HN 0.346 nan 8.300 nan 0.000 0.463 329 R N 1.685 122.397 120.500 0.354 0.000 2.652 329 R HA 0.344 4.684 4.340 -0.001 0.000 0.271 329 R C -2.350 174.058 176.300 0.179 0.000 1.129 329 R CA -1.441 54.802 56.100 0.239 0.000 1.200 329 R CB -0.083 30.361 30.300 0.240 0.000 1.146 329 R HN 0.270 nan 8.270 nan 0.000 0.581 330 P HA 0.052 nan 4.420 nan 0.000 0.271 330 P C -0.926 176.400 177.300 0.044 0.000 1.244 330 P CA -0.091 63.042 63.100 0.054 0.000 0.793 330 P CB 0.540 32.261 31.700 0.035 0.000 0.984 331 V N 1.198 121.105 119.914 -0.012 0.000 2.569 331 V HA 0.220 4.339 4.120 -0.001 0.000 0.301 331 V C 0.074 176.145 176.094 -0.038 0.000 1.044 331 V CA -0.825 61.468 62.300 -0.011 0.000 0.874 331 V CB 1.258 33.062 31.823 -0.033 0.000 1.002 331 V HN 0.548 nan 8.190 nan 0.000 0.424 332 N N 3.920 122.602 118.700 -0.030 0.000 2.332 332 N HA -0.058 4.681 4.740 -0.001 0.000 0.274 332 N C 1.201 176.672 175.510 -0.065 0.000 1.351 332 N CA 0.074 53.099 53.050 -0.042 0.000 0.875 332 N CB 0.497 38.955 38.487 -0.048 0.000 1.140 332 N HN 0.594 nan 8.380 nan 0.000 0.489 333 K N 2.992 123.357 120.400 -0.059 0.000 2.209 333 K HA -0.085 4.235 4.320 -0.001 0.000 0.204 333 K C 0.947 177.501 176.600 -0.077 0.000 1.048 333 K CA 0.760 57.004 56.287 -0.072 0.000 0.940 333 K CB 0.116 32.582 32.500 -0.056 0.000 0.729 333 K HN 0.622 nan 8.250 nan 0.000 0.451 334 L N -0.109 121.070 121.223 -0.073 0.000 2.610 334 L HA 0.039 4.379 4.340 -0.001 0.000 0.232 334 L C 1.702 178.486 176.870 -0.142 0.000 1.149 334 L CA 0.814 55.598 54.840 -0.093 0.000 0.872 334 L CB -0.818 41.194 42.059 -0.080 0.000 0.992 334 L HN 0.100 nan 8.230 nan 0.000 0.447 335 A N -1.164 121.570 122.820 -0.143 0.000 2.167 335 A HA -0.019 4.301 4.320 -0.001 0.000 0.208 335 A C 2.251 179.731 177.584 -0.173 0.000 1.198 335 A CA 0.953 52.877 52.037 -0.188 0.000 0.863 335 A CB -0.125 18.774 19.000 -0.168 0.000 0.904 335 A HN 0.299 nan 8.150 nan 0.000 0.484 336 T N 0.575 115.045 114.554 -0.139 0.000 2.665 336 T HA -0.219 4.130 4.350 -0.001 0.000 0.268 336 T C 1.860 176.484 174.700 -0.127 0.000 1.035 336 T CA 2.231 64.249 62.100 -0.137 0.000 1.151 336 T CB -0.535 68.257 68.868 -0.127 0.000 0.862 336 T HN 0.411 nan 8.240 nan 0.000 0.438 337 N N 0.987 119.623 118.700 -0.107 0.000 2.104 337 N HA 0.003 4.742 4.740 -0.001 0.000 0.190 337 N C 1.974 177.433 175.510 -0.085 0.000 1.024 337 N CA 1.237 54.240 53.050 -0.079 0.000 0.853 337 N CB -0.623 37.823 38.487 -0.068 0.000 1.008 337 N HN 0.459 nan 8.380 nan 0.000 0.424 338 L N 0.571 121.710 121.223 -0.140 0.000 2.046 338 L HA -0.127 4.213 4.340 -0.001 0.000 0.208 338 L C 2.146 178.966 176.870 -0.083 0.000 1.077 338 L CA 0.899 55.648 54.840 -0.151 0.000 0.747 338 L CB -0.468 41.395 42.059 -0.326 0.000 0.896 338 L HN 0.148 nan 8.230 nan 0.000 0.432 339 I N 0.008 120.502 120.570 -0.127 0.000 2.163 339 I HA -0.330 3.839 4.170 -0.001 0.000 0.243 339 I C 2.733 178.857 176.117 0.011 0.000 1.085 339 I CA 1.471 62.697 61.300 -0.123 0.000 1.347 339 I CB -0.527 37.260 38.000 -0.356 0.000 1.044 339 I HN 0.317 nan 8.210 nan 0.000 0.408 340 K N 1.203 121.592 120.400 -0.018 0.000 2.074 340 K HA -0.238 4.081 4.320 -0.001 0.000 0.209 340 K C 2.082 178.786 176.600 0.174 0.000 1.048 340 K CA 1.995 58.351 56.287 0.116 0.000 0.926 340 K CB -0.154 32.383 32.500 0.062 0.000 0.713 340 K HN 0.302 nan 8.250 nan 0.000 0.444 341 S N -1.012 114.746 115.700 0.096 0.000 2.660 341 S HA 0.062 4.532 4.470 -0.001 0.000 0.228 341 S C 1.102 175.746 174.600 0.072 0.000 0.966 341 S CA 0.940 59.184 58.200 0.072 0.000 0.940 341 S CB -0.216 63.002 63.200 0.030 0.000 0.773 341 S HN 0.630 nan 8.310 nan 0.000 0.535 342 G N -0.168 108.725 108.800 0.154 0.000 2.234 342 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.235 342 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.235 342 G C 0.133 175.028 174.900 -0.008 0.000 0.997 342 G CA -0.119 44.959 45.100 -0.037 0.000 0.623 342 G HN 0.852 nan 8.290 nan 0.000 0.514 343 V N 2.049 122.012 119.914 0.081 0.000 2.814 343 V HA 0.356 4.475 4.120 -0.001 0.000 0.307 343 V C 1.460 177.620 176.094 0.110 0.000 1.089 343 V CA 0.373 62.715 62.300 0.069 0.000 1.212 343 V CB 0.519 32.366 31.823 0.041 0.000 0.912 343 V HN 1.421 nan 8.190 nan 0.000 0.497 344 A N 4.248 127.112 122.820 0.075 0.000 2.425 344 A HA 0.526 4.846 4.320 -0.001 0.000 0.242 344 A C 0.654 178.275 177.584 0.061 0.000 1.077 344 A CA 0.328 52.416 52.037 0.085 0.000 0.781 344 A CB 0.081 19.110 19.000 0.050 0.000 1.020 344 A HN 1.165 nan 8.150 nan 0.000 0.494 345 T N -0.318 114.265 114.554 0.048 0.000 2.797 345 T HA 0.549 4.898 4.350 -0.001 0.000 0.279 345 T C -0.238 174.465 174.700 0.005 0.000 0.991 345 T CA -0.920 61.168 62.100 -0.019 0.000 0.979 345 T CB 1.012 69.811 68.868 -0.115 0.000 0.943 345 T HN 0.823 nan 8.240 nan 0.000 0.444 346 K N 2.333 122.735 120.400 0.004 0.000 2.451 346 K HA 0.492 4.812 4.320 -0.001 0.000 0.280 346 K C 0.561 177.188 176.600 0.045 0.000 1.020 346 K CA -0.616 55.685 56.287 0.022 0.000 1.008 346 K CB 0.236 32.748 32.500 0.019 0.000 0.917 346 K HN 0.734 nan 8.250 nan 0.000 0.478 347 G N 1.989 110.815 108.800 0.043 0.000 2.606 347 G HA2 0.236 4.196 3.960 -0.001 0.000 0.262 347 G HA3 0.236 4.196 3.960 -0.001 0.000 0.262 347 G C 0.493 175.401 174.900 0.013 0.000 1.394 347 G CA -1.111 44.031 45.100 0.070 0.000 1.044 347 G HN 0.611 nan 8.290 nan 0.000 0.553 348 L N 0.329 121.539 121.223 -0.022 0.000 2.551 348 L HA -0.013 4.327 4.340 -0.001 0.000 0.228 348 L C 2.214 179.136 176.870 0.088 0.000 1.153 348 L CA 0.754 55.580 54.840 -0.024 0.000 0.851 348 L CB -0.417 41.598 42.059 -0.074 0.000 0.959 348 L HN 0.635 nan 8.230 nan 0.000 0.451 349 N N -0.928 117.746 118.700 -0.042 0.000 2.457 349 N HA -0.049 4.691 4.740 -0.001 0.000 0.180 349 N C 0.147 175.610 175.510 -0.078 0.000 1.050 349 N CA 0.318 53.244 53.050 -0.207 0.000 0.906 349 N CB 0.078 38.333 38.487 -0.387 0.000 0.968 349 N HN 0.050 nan 8.380 nan 0.000 0.445 350 V N 1.140 121.089 119.914 0.059 0.000 2.380 350 V HA 0.184 4.304 4.120 -0.001 0.000 0.286 350 V C -0.712 175.501 176.094 0.200 0.000 1.015 350 V CA -0.686 61.671 62.300 0.095 0.000 0.834 350 V CB 1.145 32.994 31.823 0.043 0.000 1.009 350 V HN 0.193 nan 8.190 nan 0.000 0.428 351 H N 2.446 121.481 119.070 -0.057 0.000 2.520 351 H HA 0.373 4.928 4.556 -0.001 0.000 0.284 351 H C 1.274 176.570 175.328 -0.053 0.000 1.037 351 H CA 0.118 56.124 56.048 -0.071 0.000 1.168 351 H CB 0.478 30.177 29.762 -0.105 0.000 1.497 351 H HN 0.709 nan 8.280 nan 0.000 0.547 352 G N 0.338 109.184 108.800 0.077 0.000 2.569 352 G HA2 0.238 4.198 3.960 -0.001 0.000 0.249 352 G HA3 0.238 4.198 3.960 -0.001 0.000 0.249 352 G C -0.209 174.702 174.900 0.018 0.000 1.216 352 G CA -0.473 44.645 45.100 0.031 0.000 0.845 352 G HN 0.061 nan 8.290 nan 0.000 0.568 353 K N 0.457 120.863 120.400 0.011 0.000 2.156 353 K HA 0.396 4.715 4.320 -0.001 0.000 0.271 353 K C 0.566 177.172 176.600 0.009 0.000 0.995 353 K CA -0.204 56.090 56.287 0.011 0.000 0.890 353 K CB 1.123 33.636 32.500 0.021 0.000 1.073 353 K HN 0.492 nan 8.250 nan 0.000 0.454 354 S N 0.645 116.347 115.700 0.003 0.000 2.542 354 S HA -0.013 4.456 4.470 -0.001 0.000 0.287 354 S C 0.299 174.893 174.600 -0.009 0.000 1.315 354 S CA -0.355 57.838 58.200 -0.012 0.000 1.037 354 S CB 0.430 63.622 63.200 -0.013 0.000 0.822 354 S HN 0.541 nan 8.310 nan 0.000 0.513 355 S N 0.285 115.960 115.700 -0.042 0.000 2.532 355 S HA 0.545 5.014 4.470 -0.001 0.000 0.301 355 S C -0.847 173.719 174.600 -0.057 0.000 1.083 355 S CA -0.764 57.398 58.200 -0.064 0.000 1.025 355 S CB 1.093 64.183 63.200 -0.183 0.000 1.056 355 S HN 0.769 nan 8.310 nan 0.000 0.494 356 D N 2.256 122.675 120.400 0.032 0.000 2.740 356 D HA 0.249 4.888 4.640 -0.001 0.000 0.301 356 D C -0.095 176.317 176.300 0.187 0.000 1.408 356 D CA -0.439 53.607 54.000 0.077 0.000 0.808 356 D CB -0.242 40.620 40.800 0.104 0.000 1.128 356 D HN 0.565 nan 8.370 nan 0.000 0.465 357 W N -0.776 120.488 121.300 -0.060 0.000 2.989 357 W HA 0.542 5.201 4.660 -0.001 0.000 0.344 357 W C 0.202 176.644 176.519 -0.128 0.000 1.233 357 W CA -0.804 56.501 57.345 -0.067 0.000 1.187 357 W CB 0.386 29.825 29.460 -0.036 0.000 1.443 357 W HN 0.351 nan 8.180 nan 0.000 0.573 358 G N 1.183 109.970 108.800 -0.022 0.000 2.801 358 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.244 358 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.244 358 G C -1.646 172.930 174.900 -0.539 0.000 1.385 358 G CA 0.089 44.917 45.100 -0.453 0.000 0.894 358 G HN 0.428 nan 8.290 nan 0.000 0.562 359 P HA -0.084 nan 4.420 nan 0.000 0.215 359 P C 2.010 179.107 177.300 -0.339 0.000 1.157 359 P CA 1.897 64.716 63.100 -0.469 0.000 0.874 359 P CB -0.091 31.284 31.700 -0.542 0.000 0.790 360 V N -0.899 118.744 119.914 -0.452 0.000 3.383 360 V HA 0.109 4.229 4.120 -0.001 0.000 0.272 360 V C 0.800 176.802 176.094 -0.154 0.000 1.181 360 V CA 0.535 62.679 62.300 -0.259 0.000 1.171 360 V CB -1.922 29.682 31.823 -0.364 0.000 0.800 360 V HN 0.075 nan 8.190 nan 0.000 0.515 361 A N 0.381 123.051 122.820 -0.250 0.000 2.567 361 A HA 0.373 4.692 4.320 -0.001 0.000 0.263 361 A C 1.703 179.179 177.584 -0.180 0.000 1.030 361 A CA 1.017 52.938 52.037 -0.194 0.000 0.833 361 A CB -1.217 17.692 19.000 -0.152 0.000 0.924 361 A HN 1.886 nan 8.150 nan 0.000 0.518 362 G N 1.685 110.370 108.800 -0.193 0.000 2.313 362 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.215 362 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.215 362 G C 0.161 174.859 174.900 -0.337 0.000 1.023 362 G CA 0.282 45.201 45.100 -0.302 0.000 0.626 362 G HN 0.840 nan 8.290 nan 0.000 0.503 363 Y N 0.934 121.165 120.300 -0.115 0.000 2.480 363 Y HA 0.699 5.249 4.550 -0.001 0.000 0.323 363 Y C 0.977 176.825 175.900 -0.087 0.000 1.267 363 Y CA -1.214 56.831 58.100 -0.092 0.000 1.336 363 Y CB 0.661 39.063 38.460 -0.097 0.000 1.361 363 Y HN -0.005 nan 8.280 nan 0.000 0.518 364 I N 3.261 123.907 120.570 0.126 0.000 2.287 364 I HA 0.247 4.416 4.170 -0.001 0.000 0.290 364 I C -2.595 173.550 176.117 0.047 0.000 1.069 364 I CA -3.084 58.250 61.300 0.056 0.000 1.237 364 I CB -0.192 37.843 38.000 0.057 0.000 1.418 364 I HN 0.201 nan 8.210 nan 0.000 0.481 365 P HA 0.016 nan 4.420 nan 0.000 0.268 365 P C 0.720 178.047 177.300 0.044 0.000 1.205 365 P CA -0.030 63.059 63.100 -0.018 0.000 0.771 365 P CB 0.716 32.358 31.700 -0.097 0.000 0.858 366 F N 2.442 122.372 119.950 -0.032 0.000 2.084 366 F HA -0.094 4.432 4.527 -0.001 0.000 0.296 366 F C 0.852 176.663 175.800 0.018 0.000 1.111 366 F CA 1.225 59.223 58.000 -0.004 0.000 1.224 366 F CB -0.397 38.601 39.000 -0.003 0.000 0.991 366 F HN 0.210 nan 8.300 nan 0.000 0.471 367 D N 1.107 121.459 120.400 -0.079 0.000 2.344 367 D HA 0.004 4.643 4.640 -0.001 0.000 0.253 367 D C 0.743 177.016 176.300 -0.045 0.000 1.255 367 D CA 0.075 54.025 54.000 -0.084 0.000 0.894 367 D CB 0.618 41.496 40.800 0.129 0.000 1.067 367 D HN 0.315 nan 8.370 nan 0.000 0.492 368 Q N 2.545 122.305 119.800 -0.066 0.000 2.541 368 Q HA -0.127 4.213 4.340 -0.001 0.000 0.215 368 Q C 0.420 176.486 176.000 0.109 0.000 0.977 368 Q CA 0.546 56.352 55.803 0.005 0.000 0.934 368 Q CB 0.144 28.874 28.738 -0.012 0.000 0.988 368 Q HN 0.587 nan 8.270 nan 0.000 0.521 369 D N -0.100 120.402 120.400 0.171 0.000 2.355 369 D HA -0.007 4.633 4.640 -0.001 0.000 0.218 369 D C 1.139 177.661 176.300 0.370 0.000 1.004 369 D CA 0.334 54.538 54.000 0.339 0.000 0.880 369 D CB 0.225 41.293 40.800 0.446 0.000 0.911 369 D HN 0.183 nan 8.370 nan 0.000 0.528 370 L N -0.123 121.168 121.223 0.113 0.000 2.640 370 L HA 0.199 4.539 4.340 -0.001 0.000 0.230 370 L C 1.068 177.871 176.870 -0.112 0.000 1.123 370 L CA -0.157 54.615 54.840 -0.115 0.000 0.900 370 L CB -0.041 41.762 42.059 -0.426 0.000 1.146 370 L HN 0.014 nan 8.230 nan 0.000 0.484 371 S N -0.412 115.352 115.700 0.107 0.000 2.666 371 S HA 0.121 4.591 4.470 -0.001 0.000 0.279 371 S C 1.230 176.013 174.600 0.306 0.000 1.149 371 S CA -0.602 57.657 58.200 0.099 0.000 1.020 371 S CB 0.897 64.136 63.200 0.065 0.000 1.127 371 S HN 0.311 nan 8.310 nan 0.000 0.537 372 K N 0.029 120.556 120.400 0.211 0.000 2.360 372 K HA -0.049 4.271 4.320 -0.001 0.000 0.201 372 K C 0.524 177.258 176.600 0.223 0.000 1.046 372 K CA 0.920 57.356 56.287 0.248 0.000 0.940 372 K CB -0.263 32.319 32.500 0.138 0.000 0.748 372 K HN 0.301 nan 8.250 nan 0.000 0.465 373 K N 1.574 122.095 120.400 0.201 0.000 2.520 373 K HA 0.025 4.345 4.320 -0.001 0.000 0.205 373 K C -0.247 176.478 176.600 0.208 0.000 1.035 373 K CA -0.262 56.119 56.287 0.156 0.000 1.188 373 K CB -0.599 31.962 32.500 0.103 0.000 0.894 373 K HN 0.317 nan 8.250 nan 0.000 0.497 374 H N 1.438 120.624 119.070 0.194 0.000 3.107 374 H HA 0.113 4.668 4.556 -0.001 0.000 0.342 374 H C 1.052 176.424 175.328 0.074 0.000 1.076 374 H CA 1.625 57.785 56.048 0.188 0.000 1.356 374 H CB 0.089 29.895 29.762 0.073 0.000 1.281 374 H HN 0.568 nan 8.280 nan 0.000 0.604 375 G N 2.723 111.287 108.800 -0.393 0.000 2.749 375 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.242 375 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.242 375 G C -0.619 174.223 174.900 -0.097 0.000 1.364 375 G CA 0.213 45.109 45.100 -0.340 0.000 0.888 375 G HN 1.168 nan 8.290 nan 0.000 0.566 376 Q N -1.734 118.021 119.800 -0.074 0.000 2.441 376 Q HA -0.232 4.108 4.340 -0.001 0.000 0.300 376 Q C 1.408 177.407 176.000 -0.001 0.000 1.419 376 Q CA 1.221 57.010 55.803 -0.025 0.000 0.751 376 Q CB -1.421 27.317 28.738 -0.001 0.000 1.107 376 Q HN 0.985 nan 8.270 nan 0.000 0.385 377 Q N 0.547 120.342 119.800 -0.008 0.000 2.294 377 Q HA -0.244 4.096 4.340 -0.001 0.000 0.215 377 Q C 1.422 177.431 176.000 0.016 0.000 1.000 377 Q CA 1.841 57.649 55.803 0.008 0.000 0.916 377 Q CB 0.056 28.794 28.738 -0.002 0.000 0.932 377 Q HN 0.691 nan 8.270 nan 0.000 0.420 378 L N -1.071 120.159 121.223 0.012 0.000 2.249 378 L HA 0.055 4.395 4.340 -0.001 0.000 0.207 378 L C 2.279 179.161 176.870 0.019 0.000 1.090 378 L CA 0.961 55.811 54.840 0.016 0.000 0.802 378 L CB -0.714 41.353 42.059 0.014 0.000 0.947 378 L HN 0.305 nan 8.230 nan 0.000 0.453 379 A N -0.361 122.472 122.820 0.022 0.000 2.014 379 A HA -0.069 4.250 4.320 -0.001 0.000 0.218 379 A C 2.293 179.893 177.584 0.027 0.000 1.163 379 A CA 0.865 52.917 52.037 0.025 0.000 0.652 379 A CB -0.381 18.637 19.000 0.030 0.000 0.808 379 A HN 0.170 nan 8.150 nan 0.000 0.449 380 V N 0.467 120.404 119.914 0.038 0.000 2.255 380 V HA -0.306 3.814 4.120 -0.001 0.000 0.247 380 V C 2.427 178.529 176.094 0.013 0.000 1.051 380 V CA 2.390 64.716 62.300 0.044 0.000 1.018 380 V CB -0.909 30.958 31.823 0.074 0.000 0.641 380 V HN 0.643 nan 8.190 nan 0.000 0.445 381 E N 0.182 120.390 120.200 0.014 0.000 2.058 381 E HA -0.308 4.042 4.350 -0.001 0.000 0.194 381 E C 2.233 178.827 176.600 -0.011 0.000 0.997 381 E CA 1.569 57.970 56.400 0.001 0.000 0.801 381 E CB -0.244 29.462 29.700 0.010 0.000 0.746 381 E HN 0.419 nan 8.360 nan 0.000 0.450 382 K N 1.104 121.502 120.400 -0.004 0.000 2.152 382 K HA -0.114 4.205 4.320 -0.001 0.000 0.206 382 K C 1.918 178.503 176.600 -0.026 0.000 1.048 382 K CA 1.667 57.947 56.287 -0.012 0.000 0.933 382 K CB -0.700 31.799 32.500 -0.003 0.000 0.721 382 K HN 0.154 nan 8.250 nan 0.000 0.447 383 G N 0.443 109.229 108.800 -0.024 0.000 2.404 383 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.215 383 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.215 383 G C 1.404 176.252 174.900 -0.085 0.000 1.174 383 G CA 0.600 45.677 45.100 -0.037 0.000 0.780 383 G HN 0.321 nan 8.290 nan 0.000 0.537 384 N N 0.365 118.998 118.700 -0.110 0.000 2.069 384 N HA -0.108 4.632 4.740 -0.001 0.000 0.191 384 N C 2.044 177.463 175.510 -0.151 0.000 1.031 384 N CA 1.036 53.965 53.050 -0.202 0.000 0.852 384 N CB -0.507 37.888 38.487 -0.154 0.000 1.018 384 N HN 0.266 nan 8.380 nan 0.000 0.423 385 L N 1.744 122.922 121.223 -0.075 0.000 2.141 385 L HA -0.014 4.326 4.340 -0.001 0.000 0.209 385 L C 1.783 178.630 176.870 -0.040 0.000 1.094 385 L CA 1.639 56.454 54.840 -0.041 0.000 0.763 385 L CB -0.441 41.603 42.059 -0.025 0.000 0.908 385 L HN 0.007 nan 8.230 nan 0.000 0.437 386 E N -0.321 119.849 120.200 -0.051 0.000 2.274 386 E HA -0.121 4.228 4.350 -0.001 0.000 0.194 386 E C 1.751 178.337 176.600 -0.024 0.000 0.996 386 E CA 0.452 56.821 56.400 -0.052 0.000 0.840 386 E CB -0.107 29.574 29.700 -0.032 0.000 0.772 386 E HN 0.556 nan 8.360 nan 0.000 0.491 387 N N 0.814 119.495 118.700 -0.030 0.000 2.197 387 N HA -0.044 4.695 4.740 -0.001 0.000 0.184 387 N C 1.611 177.203 175.510 0.136 0.000 1.030 387 N CA 0.762 53.826 53.050 0.023 0.000 0.851 387 N CB -0.026 38.388 38.487 -0.121 0.000 1.003 387 N HN 0.112 nan 8.380 nan 0.000 0.430 388 K N 1.272 121.737 120.400 0.108 0.000 2.020 388 K HA -0.140 4.180 4.320 -0.001 0.000 0.212 388 K C 1.903 178.574 176.600 0.119 0.000 1.050 388 K CA 1.257 57.654 56.287 0.182 0.000 0.929 388 K CB -0.119 32.449 32.500 0.114 0.000 0.714 388 K HN 0.148 nan 8.250 nan 0.000 0.443 389 K N 0.706 121.143 120.400 0.062 0.000 2.059 389 K HA -0.176 4.143 4.320 -0.001 0.000 0.212 389 K C 2.423 179.074 176.600 0.085 0.000 1.050 389 K CA 1.821 58.134 56.287 0.043 0.000 0.927 389 K CB -0.257 32.242 32.500 -0.001 0.000 0.714 389 K HN 0.063 nan 8.250 nan 0.000 0.447 390 S N 1.114 116.870 115.700 0.094 0.000 2.374 390 S HA -0.153 4.317 4.470 -0.001 0.000 0.227 390 S C 1.977 176.666 174.600 0.149 0.000 1.037 390 S CA 1.213 59.490 58.200 0.128 0.000 1.024 390 S CB -0.198 63.052 63.200 0.083 0.000 0.861 390 S HN 0.224 nan 8.310 nan 0.000 0.456 391 I N 1.082 121.731 120.570 0.130 0.000 2.202 391 I HA -0.187 3.983 4.170 -0.001 0.000 0.242 391 I C 2.883 179.043 176.117 0.072 0.000 1.091 391 I CA 1.649 63.007 61.300 0.097 0.000 1.368 391 I CB -0.498 37.556 38.000 0.090 0.000 1.058 391 I HN 0.466 nan 8.210 nan 0.000 0.410 392 T N -1.925 112.667 114.554 0.064 0.000 2.809 392 T HA -0.096 4.254 4.350 -0.001 0.000 0.260 392 T C 1.552 176.248 174.700 -0.007 0.000 1.039 392 T CA 0.871 62.987 62.100 0.027 0.000 1.141 392 T CB -0.442 68.440 68.868 0.023 0.000 0.869 392 T HN 0.355 nan 8.240 nan 0.000 0.437 393 E N 0.608 120.797 120.200 -0.018 0.000 2.418 393 E HA -0.052 4.297 4.350 -0.001 0.000 0.197 393 E C 0.580 176.954 176.600 -0.377 0.000 1.026 393 E CA 0.608 56.913 56.400 -0.158 0.000 0.862 393 E CB -0.044 29.565 29.700 -0.151 0.000 0.799 393 E HN 0.705 nan 8.360 nan 0.000 0.518 394 H N 0.397 119.468 119.070 0.001 0.000 2.651 394 H HA 0.145 4.700 4.556 -0.001 0.000 0.241 394 H C -0.427 174.903 175.328 0.004 0.000 1.225 394 H CA -0.372 55.678 56.048 0.003 0.000 0.942 394 H CB 0.273 30.039 29.762 0.006 0.000 1.996 394 H HN 0.049 nan 8.280 nan 0.000 0.600 395 E N 0.411 120.641 120.200 0.051 0.000 2.568 395 E HA 0.059 4.409 4.350 -0.001 0.000 0.262 395 E C 1.446 178.068 176.600 0.035 0.000 0.961 395 E CA 1.615 58.034 56.400 0.031 0.000 0.945 395 E CB 0.146 29.848 29.700 0.003 0.000 0.924 395 E HN 0.669 nan 8.360 nan 0.000 0.467 396 G N 4.170 112.987 108.800 0.027 0.000 2.347 396 G HA2 -0.346 3.613 3.960 -0.001 0.000 0.247 396 G HA3 -0.346 3.613 3.960 -0.001 0.000 0.247 396 G C 0.855 175.776 174.900 0.034 0.000 1.037 396 G CA 0.586 45.700 45.100 0.023 0.000 0.622 396 G HN 0.586 nan 8.290 nan 0.000 0.521 397 E N -0.237 119.999 120.200 0.060 0.000 2.162 397 E HA 0.296 4.646 4.350 -0.001 0.000 0.193 397 E C 1.069 177.696 176.600 0.045 0.000 0.953 397 E CA 0.568 57.006 56.400 0.062 0.000 0.849 397 E CB 0.529 30.294 29.700 0.109 0.000 0.810 397 E HN 0.481 nan 8.360 nan 0.000 0.470 398 I N 0.326 120.933 120.570 0.062 0.000 2.693 398 I HA 0.633 4.802 4.170 -0.001 0.000 0.303 398 I C 0.532 176.669 176.117 0.034 0.000 1.025 398 I CA -0.670 60.656 61.300 0.043 0.000 1.086 398 I CB 1.461 39.489 38.000 0.048 0.000 1.268 398 I HN 0.069 nan 8.210 nan 0.000 0.440 399 G N 4.287 113.098 108.800 0.018 0.000 2.619 399 G HA2 0.604 4.564 3.960 -0.001 0.000 0.305 399 G HA3 0.604 4.564 3.960 -0.001 0.000 0.305 399 G C -1.754 173.131 174.900 -0.026 0.000 1.330 399 G CA -0.733 44.360 45.100 -0.012 0.000 0.789 399 G HN 0.578 nan 8.290 nan 0.000 0.487 400 K N -0.671 119.676 120.400 -0.089 0.000 2.427 400 K HA 0.766 5.086 4.320 -0.001 0.000 0.252 400 K C -0.518 176.014 176.600 -0.113 0.000 0.931 400 K CA -0.815 55.407 56.287 -0.108 0.000 0.793 400 K CB 2.518 34.863 32.500 -0.259 0.000 1.211 400 K HN 0.804 nan 8.250 nan 0.000 0.426 401 I N -2.118 118.399 120.570 -0.087 0.000 3.108 401 I HA 0.611 4.781 4.170 -0.001 0.000 0.312 401 I C -2.868 173.196 176.117 -0.087 0.000 1.095 401 I CA -3.248 58.001 61.300 -0.085 0.000 1.000 401 I CB 2.107 40.062 38.000 -0.076 0.000 1.229 401 I HN 0.341 nan 8.210 nan 0.000 0.454 402 P HA 0.254 nan 4.420 nan 0.000 0.276 402 P C -0.903 176.329 177.300 -0.113 0.000 1.244 402 P CA -0.379 62.680 63.100 -0.067 0.000 0.801 402 P CB 0.716 32.395 31.700 -0.034 0.000 1.006 403 L N 2.799 123.946 121.223 -0.127 0.000 2.319 403 L HA 0.267 4.607 4.340 -0.001 0.000 0.280 403 L C -0.273 176.495 176.870 -0.169 0.000 1.099 403 L CA 0.563 55.270 54.840 -0.221 0.000 0.828 403 L CB -0.202 41.711 42.059 -0.243 0.000 1.150 403 L HN 0.195 nan 8.230 nan 0.000 0.442 404 K N 6.476 126.752 120.400 -0.206 0.000 2.358 404 K HA 0.476 4.795 4.320 -0.001 0.000 0.260 404 K C -1.306 175.206 176.600 -0.147 0.000 0.956 404 K CA -0.521 55.681 56.287 -0.141 0.000 0.834 404 K CB 1.546 33.978 32.500 -0.114 0.000 1.102 404 K HN 0.578 nan 8.250 nan 0.000 0.431 405 L N 5.224 126.375 121.223 -0.120 0.000 2.264 405 L HA 0.166 4.505 4.340 -0.001 0.000 0.287 405 L C 0.746 177.510 176.870 -0.177 0.000 1.039 405 L CA -0.688 54.087 54.840 -0.110 0.000 0.829 405 L CB 0.485 42.494 42.059 -0.083 0.000 1.211 405 L HN 0.768 nan 8.230 nan 0.000 0.427 406 D N 1.790 122.072 120.400 -0.195 0.000 2.274 406 D HA -0.049 4.591 4.640 -0.001 0.000 0.256 406 D C 0.778 176.838 176.300 -0.401 0.000 1.274 406 D CA -0.258 53.500 54.000 -0.405 0.000 0.998 406 D CB 0.598 41.260 40.800 -0.229 0.000 1.139 406 D HN 0.464 nan 8.370 nan 0.000 0.540 407 H N -0.787 118.273 119.070 -0.018 0.000 2.333 407 H HA 0.019 4.574 4.556 -0.001 0.000 0.302 407 H C 2.367 177.681 175.328 -0.022 0.000 1.075 407 H CA 0.492 56.524 56.048 -0.027 0.000 1.348 407 H CB -0.170 29.574 29.762 -0.029 0.000 1.393 407 H HN 0.254 nan 8.280 nan 0.000 0.509 408 L N 0.627 121.906 121.223 0.093 0.000 2.046 408 L HA -0.175 4.164 4.340 -0.001 0.000 0.208 408 L C 2.825 179.703 176.870 0.014 0.000 1.077 408 L CA 1.222 56.091 54.840 0.047 0.000 0.747 408 L CB -0.311 41.774 42.059 0.043 0.000 0.896 408 L HN 0.148 nan 8.230 nan 0.000 0.432 409 R N 0.531 121.031 120.500 0.000 0.000 2.152 409 R HA -0.117 4.223 4.340 -0.001 0.000 0.232 409 R C 1.932 178.222 176.300 -0.018 0.000 1.117 409 R CA 1.262 57.357 56.100 -0.008 0.000 0.981 409 R CB -0.323 29.980 30.300 0.005 0.000 0.870 409 R HN 0.216 nan 8.270 nan 0.000 0.451 410 I N 0.505 121.061 120.570 -0.023 0.000 2.439 410 I HA -0.123 4.046 4.170 -0.001 0.000 0.251 410 I C 1.917 178.026 176.117 -0.015 0.000 1.139 410 I CA 1.102 62.386 61.300 -0.025 0.000 1.438 410 I CB -0.858 37.123 38.000 -0.033 0.000 1.085 410 I HN 0.267 nan 8.210 nan 0.000 0.427 411 E N 1.595 121.792 120.200 -0.006 0.000 2.047 411 E HA -0.202 4.148 4.350 -0.001 0.000 0.191 411 E C 2.020 178.617 176.600 -0.005 0.000 0.987 411 E CA 1.459 57.858 56.400 -0.002 0.000 0.799 411 E CB -0.024 29.679 29.700 0.005 0.000 0.752 411 E HN 0.431 nan 8.360 nan 0.000 0.449 412 E N 0.167 120.362 120.200 -0.008 0.000 2.085 412 E HA -0.185 4.165 4.350 -0.001 0.000 0.194 412 E C 2.262 178.851 176.600 -0.017 0.000 0.994 412 E CA 1.240 57.632 56.400 -0.014 0.000 0.801 412 E CB -0.219 29.468 29.700 -0.021 0.000 0.743 412 E HN 0.324 nan 8.360 nan 0.000 0.453 413 L N 1.039 122.249 121.223 -0.021 0.000 2.141 413 L HA -0.163 4.177 4.340 -0.001 0.000 0.209 413 L C 2.649 179.514 176.870 -0.009 0.000 1.094 413 L CA 1.021 55.847 54.840 -0.023 0.000 0.763 413 L CB -0.299 41.739 42.059 -0.035 0.000 0.908 413 L HN 0.083 nan 8.230 nan 0.000 0.437 414 K N 0.114 120.511 120.400 -0.005 0.000 2.217 414 K HA -0.189 4.131 4.320 -0.001 0.000 0.202 414 K C 1.826 178.429 176.600 0.005 0.000 1.051 414 K CA 1.081 57.370 56.287 0.004 0.000 0.952 414 K CB 0.269 32.771 32.500 0.003 0.000 0.736 414 K HN 0.079 nan 8.250 nan 0.000 0.453 415 E N 1.066 121.267 120.200 0.000 0.000 2.112 415 E HA -0.035 4.315 4.350 -0.001 0.000 0.190 415 E C 0.839 177.440 176.600 0.002 0.000 0.979 415 E CA 1.119 57.520 56.400 0.001 0.000 0.814 415 E CB 0.037 29.736 29.700 -0.002 0.000 0.762 415 E HN 0.396 nan 8.360 nan 0.000 0.460 416 N N -0.479 118.220 118.700 -0.001 0.000 2.515 416 N HA 0.078 4.818 4.740 -0.001 0.000 0.191 416 N C 0.460 175.977 175.510 0.012 0.000 1.182 416 N CA 0.464 53.515 53.050 0.001 0.000 0.879 416 N CB 0.434 38.917 38.487 -0.006 0.000 0.984 416 N HN 0.201 nan 8.380 nan 0.000 0.453 417 G N 1.055 109.863 108.800 0.014 0.000 2.283 417 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.280 417 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.280 417 G C 0.761 175.682 174.900 0.035 0.000 1.029 417 G CA 0.107 45.221 45.100 0.024 0.000 0.840 417 G HN 0.284 nan 8.290 nan 0.000 0.505 418 I N -0.676 119.911 120.570 0.028 0.000 2.480 418 I HA 0.203 4.372 4.170 -0.001 0.000 0.251 418 I C 1.416 177.560 176.117 0.045 0.000 1.124 418 I CA 1.527 62.851 61.300 0.039 0.000 1.444 418 I CB -0.695 37.312 38.000 0.011 0.000 1.098 418 I HN 0.522 nan 8.210 nan 0.000 0.428 419 I N -1.972 118.614 120.570 0.028 0.000 3.004 419 I HA 0.525 4.694 4.170 -0.001 0.000 0.305 419 I C -1.207 174.936 176.117 0.042 0.000 1.312 419 I CA -0.862 60.463 61.300 0.041 0.000 0.992 419 I CB 2.277 40.275 38.000 -0.003 0.000 1.282 419 I HN -0.232 nan 8.210 nan 0.000 0.449 420 L N 2.783 124.046 121.223 0.065 0.000 2.404 420 L HA 0.529 4.868 4.340 -0.001 0.000 0.272 420 L C -0.316 176.598 176.870 0.072 0.000 0.980 420 L CA -0.682 54.194 54.840 0.058 0.000 0.836 420 L CB 1.922 44.018 42.059 0.062 0.000 1.238 420 L HN 0.683 nan 8.230 nan 0.000 0.408 421 K N 2.026 122.453 120.400 0.045 0.000 2.412 421 K HA 0.397 4.717 4.320 -0.001 0.000 0.284 421 K C 0.304 176.952 176.600 0.080 0.000 1.046 421 K CA 0.283 56.599 56.287 0.048 0.000 0.999 421 K CB 0.749 33.227 32.500 -0.038 0.000 0.941 421 K HN 0.724 nan 8.250 nan 0.000 0.474 422 G N 3.489 112.383 108.800 0.157 0.000 3.356 422 G HA2 0.153 4.112 3.960 -0.001 0.000 0.178 422 G HA3 0.153 4.112 3.960 -0.001 0.000 0.178 422 G C -0.948 174.119 174.900 0.278 0.000 1.175 422 G CA -0.637 44.570 45.100 0.179 0.000 0.840 422 G HN 0.622 nan 8.290 nan 0.000 0.658 423 K N 0.975 121.494 120.400 0.200 0.000 2.550 423 K HA 0.049 4.369 4.320 -0.001 0.000 0.280 423 K C 0.228 176.880 176.600 0.085 0.000 0.987 423 K CA 0.539 56.914 56.287 0.147 0.000 1.048 423 K CB 0.284 32.843 32.500 0.099 0.000 0.879 423 K HN 0.239 nan 8.250 nan 0.000 0.491 424 K N 2.236 122.607 120.400 -0.049 0.000 2.120 424 K HA 0.133 4.453 4.320 -0.001 0.000 0.245 424 K C -0.367 176.120 176.600 -0.188 0.000 1.024 424 K CA -0.108 55.965 56.287 -0.357 0.000 0.906 424 K CB 0.774 33.076 32.500 -0.329 0.000 1.051 424 K HN 0.586 nan 8.250 nan 0.000 0.491 425 E N 1.285 121.357 120.200 -0.214 0.000 2.478 425 E HA 0.203 4.553 4.350 -0.001 0.000 0.293 425 E C -1.706 174.863 176.600 -0.051 0.000 1.011 425 E CA -0.411 55.935 56.400 -0.090 0.000 0.834 425 E CB 1.126 30.789 29.700 -0.061 0.000 1.226 425 E HN 0.432 nan 8.360 nan 0.000 0.419 426 I N 3.257 123.812 120.570 -0.024 0.000 2.569 426 I HA 0.374 4.544 4.170 -0.001 0.000 0.296 426 I C 0.310 176.447 176.117 0.033 0.000 1.028 426 I CA -0.615 60.684 61.300 -0.002 0.000 1.082 426 I CB 1.741 39.721 38.000 -0.034 0.000 1.264 426 I HN 0.586 nan 8.210 nan 0.000 0.429 427 D N 2.730 123.176 120.400 0.078 0.000 3.074 427 D HA 0.077 4.716 4.640 -0.001 0.000 0.227 427 D C 0.462 176.792 176.300 0.051 0.000 1.553 427 D CA 0.413 54.450 54.000 0.062 0.000 1.347 427 D CB 0.513 41.351 40.800 0.063 0.000 1.021 427 D HN 0.483 nan 8.370 nan 0.000 0.260 428 N N 0.181 118.922 118.700 0.068 0.000 2.802 428 N HA 0.379 5.118 4.740 -0.001 0.000 0.288 428 N C 0.139 175.660 175.510 0.019 0.000 1.268 428 N CA 0.569 53.644 53.050 0.042 0.000 1.035 428 N CB 0.513 39.030 38.487 0.049 0.000 1.353 428 N HN 0.412 nan 8.380 nan 0.000 0.522 429 G N 0.378 109.183 108.800 0.009 0.000 2.225 429 G HA2 -0.307 3.652 3.960 -0.001 0.000 0.264 429 G HA3 -0.307 3.652 3.960 -0.001 0.000 0.264 429 G C -0.201 174.673 174.900 -0.043 0.000 1.060 429 G CA 0.049 45.140 45.100 -0.015 0.000 0.833 429 G HN 0.369 nan 8.290 nan 0.000 0.498 430 K N -0.424 119.944 120.400 -0.054 0.000 2.371 430 K HA 0.473 4.793 4.320 -0.001 0.000 0.251 430 K C -0.127 176.311 176.600 -0.271 0.000 0.934 430 K CA -0.959 55.221 56.287 -0.177 0.000 0.798 430 K CB 1.898 34.267 32.500 -0.219 0.000 1.204 430 K HN 0.151 nan 8.250 nan 0.000 0.427 431 K N 2.516 122.689 120.400 -0.378 0.000 2.227 431 K HA 0.326 4.645 4.320 -0.001 0.000 0.280 431 K C -0.985 175.295 176.600 -0.533 0.000 1.041 431 K CA -0.324 55.755 56.287 -0.348 0.000 0.905 431 K CB 0.585 32.948 32.500 -0.227 0.000 1.068 431 K HN 0.393 nan 8.250 nan 0.000 0.470 432 Y N 0.730 120.890 120.300 -0.233 0.000 2.665 432 Y HA 0.425 4.974 4.550 -0.001 0.000 0.336 432 Y C -0.768 174.938 175.900 -0.322 0.000 1.085 432 Y CA -1.043 56.941 58.100 -0.193 0.000 1.096 432 Y CB 1.423 39.736 38.460 -0.244 0.000 1.301 432 Y HN 0.367 nan 8.280 nan 0.000 0.493 433 Y N 0.468 120.851 120.300 0.139 0.000 2.477 433 Y HA 0.533 5.083 4.550 -0.001 0.000 0.347 433 Y C -1.095 174.860 175.900 0.092 0.000 0.981 433 Y CA -0.940 57.212 58.100 0.088 0.000 1.033 433 Y CB 1.659 40.161 38.460 0.070 0.000 1.245 433 Y HN 0.309 nan 8.280 nan 0.000 0.455 434 L N 4.352 125.728 121.223 0.255 0.000 2.281 434 L HA 0.318 4.657 4.340 -0.001 0.000 0.285 434 L C -0.752 176.269 176.870 0.252 0.000 1.074 434 L CA 0.136 55.119 54.840 0.240 0.000 0.817 434 L CB 0.311 42.499 42.059 0.214 0.000 1.168 434 L HN 0.420 nan 8.230 nan 0.000 0.434 435 L N 4.521 125.910 121.223 0.276 0.000 2.260 435 L HA 0.323 4.663 4.340 -0.001 0.000 0.289 435 L C 0.349 177.384 176.870 0.274 0.000 1.057 435 L CA -0.552 54.423 54.840 0.226 0.000 0.811 435 L CB 0.502 42.672 42.059 0.187 0.000 1.184 435 L HN 0.535 nan 8.230 nan 0.000 0.429 436 E N 2.133 122.458 120.200 0.209 0.000 2.312 436 E HA 0.582 4.931 4.350 -0.001 0.000 0.259 436 E C -0.289 176.447 176.600 0.226 0.000 1.122 436 E CA -0.212 56.319 56.400 0.218 0.000 0.922 436 E CB 1.959 31.753 29.700 0.157 0.000 1.109 436 E HN 0.536 nan 8.360 nan 0.000 0.442 437 S N 0.234 116.077 115.700 0.238 0.000 2.611 437 S HA 0.118 4.588 4.470 -0.001 0.000 0.270 437 S C -0.879 173.839 174.600 0.197 0.000 1.131 437 S CA -0.740 57.607 58.200 0.245 0.000 0.826 437 S CB 0.462 63.897 63.200 0.391 0.000 1.095 437 S HN 0.544 nan 8.310 nan 0.000 0.461 438 N N 2.417 121.213 118.700 0.161 0.000 2.378 438 N HA 0.063 4.803 4.740 -0.001 0.000 0.243 438 N C -0.332 175.226 175.510 0.080 0.000 1.137 438 N CA -0.398 52.713 53.050 0.100 0.000 0.862 438 N CB -0.470 38.056 38.487 0.066 0.000 1.116 438 N HN 0.590 nan 8.380 nan 0.000 0.499 439 N N 1.464 120.249 118.700 0.142 0.000 2.438 439 N HA 0.012 4.751 4.740 -0.001 0.000 0.282 439 N C -0.520 175.044 175.510 0.090 0.000 1.037 439 N CA -0.165 52.936 53.050 0.084 0.000 0.942 439 N CB 1.032 39.643 38.487 0.207 0.000 1.136 439 N HN 0.268 nan 8.380 nan 0.000 0.481 440 Q N 3.230 123.051 119.800 0.035 0.000 2.715 440 Q HA 0.237 4.576 4.340 -0.001 0.000 0.399 440 Q C -0.573 175.396 176.000 -0.052 0.000 1.017 440 Q CA -0.378 55.425 55.803 0.000 0.000 1.077 440 Q CB 0.297 29.026 28.738 -0.014 0.000 1.350 440 Q HN 0.402 nan 8.270 nan 0.000 0.421 441 V N -0.831 119.036 119.914 -0.078 0.000 3.151 441 V HA 0.225 4.344 4.120 -0.001 0.000 0.235 441 V C -0.417 175.358 176.094 -0.530 0.000 1.501 441 V CA 0.336 62.450 62.300 -0.310 0.000 1.211 441 V CB 0.213 31.842 31.823 -0.323 0.000 1.049 441 V HN 0.385 nan 8.190 nan 0.000 0.455 442 Y N 0.446 120.693 120.300 -0.088 0.000 2.509 442 Y HA 0.740 5.290 4.550 -0.001 0.000 0.341 442 Y C -0.021 175.632 175.900 -0.413 0.000 1.038 442 Y CA -0.753 57.185 58.100 -0.270 0.000 1.089 442 Y CB 1.823 40.129 38.460 -0.256 0.000 1.241 442 Y HN 0.034 nan 8.280 nan 0.000 0.468 443 E N 1.379 121.334 120.200 -0.407 0.000 2.238 443 E HA 0.611 4.961 4.350 -0.001 0.000 0.267 443 E C -1.807 174.557 176.600 -0.394 0.000 0.887 443 E CA -0.452 55.769 56.400 -0.297 0.000 0.769 443 E CB 1.280 30.816 29.700 -0.274 0.000 1.187 443 E HN 0.463 nan 8.360 nan 0.000 0.416 444 F N 1.810 121.981 119.950 0.369 0.000 2.618 444 F HA 0.676 5.203 4.527 -0.001 0.000 0.332 444 F C -0.062 176.036 175.800 0.498 0.000 1.061 444 F CA -0.875 57.399 58.000 0.456 0.000 0.974 444 F CB 1.853 41.005 39.000 0.252 0.000 1.310 444 F HN 0.415 nan 8.300 nan 0.000 0.491 445 R N 0.907 121.744 120.500 0.562 0.000 2.728 445 R HA 0.635 4.975 4.340 -0.001 0.000 0.259 445 R C -2.516 173.895 176.300 0.184 0.000 1.057 445 R CA -0.780 55.452 56.100 0.220 0.000 0.908 445 R CB 1.470 31.623 30.300 -0.244 0.000 1.259 445 R HN 0.796 nan 8.270 nan 0.000 0.472 446 I N 1.977 122.672 120.570 0.208 0.000 2.569 446 I HA 0.373 4.542 4.170 -0.001 0.000 0.296 446 I C -0.357 175.943 176.117 0.305 0.000 1.028 446 I CA -0.684 60.743 61.300 0.212 0.000 1.082 446 I CB 2.306 40.387 38.000 0.134 0.000 1.264 446 I HN 0.869 nan 8.210 nan 0.000 0.429 447 S N 3.700 119.563 115.700 0.273 0.000 2.481 447 S HA 0.070 4.539 4.470 -0.001 0.000 0.276 447 S C 0.729 175.321 174.600 -0.014 0.000 1.247 447 S CA -0.117 58.110 58.200 0.044 0.000 1.053 447 S CB 0.950 64.125 63.200 -0.042 0.000 0.925 447 S HN 0.831 nan 8.310 nan 0.000 0.491 448 D N 3.135 123.512 120.400 -0.038 0.000 2.265 448 D HA -0.120 4.519 4.640 -0.001 0.000 0.208 448 D C 1.619 177.917 176.300 -0.004 0.000 0.977 448 D CA 1.400 55.434 54.000 0.058 0.000 0.871 448 D CB 0.267 41.132 40.800 0.108 0.000 0.925 448 D HN 0.673 nan 8.370 nan 0.000 0.485 449 E N 0.354 120.504 120.200 -0.083 0.000 2.004 449 E HA -0.110 4.239 4.350 -0.001 0.000 0.192 449 E C 1.767 178.349 176.600 -0.030 0.000 0.987 449 E CA 1.157 57.520 56.400 -0.062 0.000 0.822 449 E CB -0.588 29.051 29.700 -0.101 0.000 0.779 449 E HN 0.514 nan 8.360 nan 0.000 0.458 450 N N -0.096 118.581 118.700 -0.038 0.000 2.299 450 N HA 0.020 4.760 4.740 -0.001 0.000 0.187 450 N C -0.284 175.209 175.510 -0.029 0.000 1.099 450 N CA 0.454 53.489 53.050 -0.025 0.000 0.867 450 N CB -0.131 38.343 38.487 -0.023 0.000 0.974 450 N HN 0.201 nan 8.380 nan 0.000 0.477 451 N N -0.806 117.881 118.700 -0.022 0.000 2.925 451 N HA -0.166 4.574 4.740 -0.001 0.000 0.244 451 N C -1.407 174.092 175.510 -0.017 0.000 1.000 451 N CA 0.406 53.435 53.050 -0.035 0.000 0.895 451 N CB -0.930 37.492 38.487 -0.108 0.000 1.119 451 N HN 0.462 nan 8.380 nan 0.000 0.569 452 E N 0.992 121.201 120.200 0.015 0.000 2.373 452 E HA 0.249 4.598 4.350 -0.001 0.000 0.267 452 E C 0.042 176.691 176.600 0.082 0.000 1.032 452 E CA -0.031 56.387 56.400 0.031 0.000 0.889 452 E CB 1.506 31.236 29.700 0.050 0.000 0.984 452 E HN -0.028 nan 8.360 nan 0.000 0.425 453 V N 3.022 122.976 119.914 0.067 0.000 2.481 453 V HA 0.164 4.283 4.120 -0.001 0.000 0.286 453 V C 0.222 176.454 176.094 0.229 0.000 1.042 453 V CA -0.477 61.900 62.300 0.128 0.000 0.928 453 V CB 1.251 33.105 31.823 0.052 0.000 0.986 453 V HN 0.643 nan 8.190 nan 0.000 0.462 454 Q N 2.695 122.700 119.800 0.342 0.000 2.572 454 Q HA 0.786 5.125 4.340 -0.001 0.000 0.284 454 Q C -1.514 174.987 176.000 0.836 0.000 1.091 454 Q CA -0.802 55.303 55.803 0.503 0.000 0.840 454 Q CB 3.053 32.003 28.738 0.354 0.000 1.433 454 Q HN 0.846 nan 8.270 nan 0.000 0.471 455 Y N -2.047 118.561 120.300 0.514 0.000 2.662 455 Y HA 0.592 5.142 4.550 -0.001 0.000 0.334 455 Y C -1.945 173.959 175.900 0.007 0.000 1.185 455 Y CA -1.211 57.006 58.100 0.196 0.000 1.074 455 Y CB 1.209 39.759 38.460 0.151 0.000 1.330 455 Y HN 0.653 nan 8.280 nan 0.000 0.458 456 K N -0.269 119.898 120.400 -0.388 0.000 2.533 456 K HA 0.643 4.962 4.320 -0.001 0.000 0.284 456 K C -1.416 174.901 176.600 -0.470 0.000 1.025 456 K CA -0.730 55.290 56.287 -0.444 0.000 0.900 456 K CB 1.957 33.953 32.500 -0.840 0.000 1.519 456 K HN 0.831 nan 8.250 nan 0.000 0.432 457 T N -0.716 113.426 114.554 -0.686 0.000 2.897 457 T HA 0.286 4.635 4.350 -0.001 0.000 0.294 457 T C 0.158 174.580 174.700 -0.462 0.000 1.004 457 T CA -0.688 61.017 62.100 -0.659 0.000 1.106 457 T CB 1.085 69.496 68.868 -0.762 0.000 0.949 457 T HN 0.535 nan 8.240 nan 0.000 0.520 458 K N 0.995 121.171 120.400 -0.373 0.000 2.332 458 K HA 0.125 4.445 4.320 -0.001 0.000 0.246 458 K C 0.471 176.939 176.600 -0.220 0.000 1.066 458 K CA -0.490 55.641 56.287 -0.261 0.000 0.898 458 K CB 0.238 32.625 32.500 -0.188 0.000 1.192 458 K HN 0.688 nan 8.250 nan 0.000 0.509 459 E N 0.142 120.250 120.200 -0.154 0.000 2.480 459 E HA -0.056 4.294 4.350 -0.001 0.000 0.258 459 E C 0.772 177.298 176.600 -0.124 0.000 0.984 459 E CA 0.472 56.799 56.400 -0.121 0.000 0.930 459 E CB 0.079 29.730 29.700 -0.082 0.000 0.936 459 E HN 0.797 nan 8.360 nan 0.000 0.466 460 G N 3.017 111.745 108.800 -0.120 0.000 2.271 460 G HA2 -0.387 3.573 3.960 -0.001 0.000 0.277 460 G HA3 -0.387 3.573 3.960 -0.001 0.000 0.277 460 G C 0.566 175.387 174.900 -0.131 0.000 1.004 460 G CA 1.326 46.359 45.100 -0.111 0.000 0.679 460 G HN 0.397 nan 8.290 nan 0.000 0.540 461 K N 0.048 120.349 120.400 -0.165 0.000 2.168 461 K HA 0.705 5.025 4.320 -0.001 0.000 0.258 461 K C 0.411 176.874 176.600 -0.228 0.000 1.010 461 K CA -0.321 55.854 56.287 -0.187 0.000 0.929 461 K CB 0.317 32.691 32.500 -0.211 0.000 0.998 461 K HN 0.278 nan 8.250 nan 0.000 0.479 462 I N 0.928 121.370 120.570 -0.213 0.000 2.730 462 I HA 0.268 4.437 4.170 -0.001 0.000 0.298 462 I C 0.298 176.288 176.117 -0.212 0.000 1.089 462 I CA -1.079 60.094 61.300 -0.213 0.000 1.041 462 I CB 2.150 40.068 38.000 -0.137 0.000 1.235 462 I HN 0.758 nan 8.210 nan 0.000 0.423 463 T N 0.480 114.917 114.554 -0.195 0.000 2.729 463 T HA 0.214 4.564 4.350 -0.001 0.000 0.298 463 T C 1.296 175.984 174.700 -0.020 0.000 1.013 463 T CA -0.063 61.983 62.100 -0.089 0.000 0.957 463 T CB 1.117 70.005 68.868 0.033 0.000 1.130 463 T HN 0.493 nan 8.240 nan 0.000 0.526 464 V N -0.454 119.486 119.914 0.043 0.000 2.379 464 V HA 0.070 4.189 4.120 -0.001 0.000 0.245 464 V C 2.395 178.506 176.094 0.029 0.000 1.044 464 V CA 1.075 63.385 62.300 0.016 0.000 1.036 464 V CB -1.379 30.454 31.823 0.017 0.000 0.664 464 V HN 0.772 nan 8.190 nan 0.000 0.453 465 L N 1.844 123.106 121.223 0.066 0.000 2.749 465 L HA 0.260 4.600 4.340 -0.001 0.000 0.245 465 L C 1.626 178.522 176.870 0.042 0.000 1.156 465 L CA 0.800 55.675 54.840 0.059 0.000 0.890 465 L CB -1.419 40.691 42.059 0.085 0.000 1.036 465 L HN 0.744 nan 8.230 nan 0.000 0.441 466 G N 0.845 109.657 108.800 0.020 0.000 2.272 466 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.280 466 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.280 466 G C 0.016 174.916 174.900 0.001 0.000 1.067 466 G CA 0.123 45.222 45.100 -0.003 0.000 0.902 466 G HN 0.514 nan 8.290 nan 0.000 0.500 467 E N -0.835 119.367 120.200 0.003 0.000 2.469 467 E HA 0.831 5.181 4.350 -0.001 0.000 0.246 467 E C 0.089 176.627 176.600 -0.103 0.000 0.969 467 E CA -0.975 55.434 56.400 0.016 0.000 0.881 467 E CB 1.519 31.310 29.700 0.152 0.000 1.320 467 E HN 0.180 nan 8.360 nan 0.000 0.421 468 K N 0.643 120.989 120.400 -0.090 0.000 2.572 468 K HA 0.401 4.720 4.320 -0.001 0.000 0.263 468 K C -2.001 174.546 176.600 -0.088 0.000 0.932 468 K CA -0.465 55.677 56.287 -0.242 0.000 0.838 468 K CB 1.039 33.451 32.500 -0.147 0.000 1.366 468 K HN 0.474 nan 8.250 nan 0.000 0.425 469 F N -0.362 119.497 119.950 -0.151 0.000 2.842 469 F HA 0.456 4.982 4.527 -0.001 0.000 0.319 469 F C -0.861 174.785 175.800 -0.257 0.000 1.159 469 F CA -1.161 56.737 58.000 -0.171 0.000 0.902 469 F CB 0.288 39.194 39.000 -0.157 0.000 1.311 469 F HN 0.485 nan 8.300 nan 0.000 0.453 470 N N -0.289 118.488 118.700 0.128 0.000 2.849 470 N HA 0.409 5.149 4.740 -0.001 0.000 0.307 470 N C -1.560 173.881 175.510 -0.114 0.000 1.370 470 N CA -0.710 52.288 53.050 -0.087 0.000 0.790 470 N CB 0.439 38.914 38.487 -0.019 0.000 1.117 470 N HN 0.675 nan 8.380 nan 0.000 0.495 471 W N 1.223 122.512 121.300 -0.018 0.000 2.345 471 W HA 0.405 5.065 4.660 -0.001 0.000 0.308 471 W C 0.366 176.837 176.519 -0.080 0.000 1.273 471 W CA -0.283 57.028 57.345 -0.056 0.000 1.243 471 W CB 0.542 29.937 29.460 -0.107 0.000 1.260 471 W HN 0.144 nan 8.180 nan 0.000 0.509 472 R N 2.206 122.782 120.500 0.126 0.000 2.867 472 R HA 0.355 4.695 4.340 -0.001 0.000 0.268 472 R C -0.566 175.852 176.300 0.196 0.000 1.014 472 R CA -1.410 54.695 56.100 0.010 0.000 0.946 472 R CB 1.244 31.355 30.300 -0.316 0.000 1.208 472 R HN 0.292 nan 8.270 nan 0.000 0.477 473 N N 0.835 119.631 118.700 0.159 0.000 2.525 473 N HA 0.241 4.981 4.740 -0.001 0.000 0.271 473 N C -0.490 175.182 175.510 0.271 0.000 1.194 473 N CA -0.080 53.085 53.050 0.192 0.000 0.964 473 N CB 0.681 39.223 38.487 0.091 0.000 1.126 473 N HN 0.395 nan 8.380 nan 0.000 0.452 474 I N 2.021 122.716 120.570 0.208 0.000 2.281 474 I HA 0.073 4.243 4.170 -0.001 0.000 0.293 474 I C 0.436 176.563 176.117 0.017 0.000 1.085 474 I CA -0.247 61.102 61.300 0.083 0.000 1.257 474 I CB 0.209 38.150 38.000 -0.099 0.000 1.430 474 I HN 0.253 nan 8.210 nan 0.000 0.489 475 E N 5.154 125.390 120.200 0.061 0.000 2.366 475 E HA 0.414 4.764 4.350 -0.001 0.000 0.266 475 E C -0.818 175.804 176.600 0.038 0.000 1.051 475 E CA -0.468 55.943 56.400 0.018 0.000 0.884 475 E CB 2.043 31.732 29.700 -0.018 0.000 1.006 475 E HN 0.259 nan 8.360 nan 0.000 0.417 476 V N 3.388 123.293 119.914 -0.016 0.000 2.735 476 V HA 0.212 4.331 4.120 -0.001 0.000 0.310 476 V C -0.052 176.058 176.094 0.027 0.000 1.061 476 V CA -1.058 61.235 62.300 -0.012 0.000 0.913 476 V CB 1.927 33.666 31.823 -0.141 0.000 1.005 476 V HN 0.675 nan 8.190 nan 0.000 0.428 477 M N 3.217 122.864 119.600 0.078 0.000 2.245 477 M HA 0.559 5.038 4.480 -0.001 0.000 0.344 477 M C 0.132 176.459 176.300 0.045 0.000 1.170 477 M CA 0.582 55.931 55.300 0.082 0.000 1.135 477 M CB 0.437 33.094 32.600 0.096 0.000 1.574 477 M HN 0.893 nan 8.290 nan 0.000 0.452 478 A N 3.319 126.157 122.820 0.030 0.000 2.606 478 A HA 0.723 5.042 4.320 -0.001 0.000 0.293 478 A C -1.036 176.558 177.584 0.016 0.000 1.082 478 A CA -1.000 51.049 52.037 0.019 0.000 0.685 478 A CB 1.649 20.646 19.000 -0.004 0.000 1.284 478 A HN 0.778 nan 8.150 nan 0.000 0.408 479 K N 0.283 120.693 120.400 0.015 0.000 2.203 479 K HA 0.581 4.901 4.320 -0.001 0.000 0.251 479 K C -0.359 176.245 176.600 0.007 0.000 0.944 479 K CA -0.613 55.681 56.287 0.012 0.000 0.829 479 K CB 1.368 33.876 32.500 0.014 0.000 1.125 479 K HN 0.581 nan 8.250 nan 0.000 0.430 480 N N 2.138 120.843 118.700 0.009 0.000 2.416 480 N HA 0.068 4.807 4.740 -0.001 0.000 0.265 480 N C -1.445 174.069 175.510 0.005 0.000 1.195 480 N CA -0.369 52.684 53.050 0.006 0.000 0.943 480 N CB 0.782 39.275 38.487 0.010 0.000 1.115 480 N HN 0.431 nan 8.380 nan 0.000 0.481 481 V N 4.055 123.969 119.914 0.000 0.000 2.376 481 V HA 0.229 4.348 4.120 -0.001 0.000 0.287 481 V C 0.017 176.108 176.094 -0.005 0.000 1.015 481 V CA -0.751 61.548 62.300 -0.002 0.000 0.834 481 V CB 0.620 32.440 31.823 -0.006 0.000 1.001 481 V HN 0.881 nan 8.190 nan 0.000 0.428 482 E N 3.955 124.154 120.200 -0.002 0.000 2.210 482 E HA -0.302 4.048 4.350 -0.001 0.000 0.201 482 E C 1.354 177.951 176.600 -0.005 0.000 1.339 482 E CA 0.608 57.006 56.400 -0.003 0.000 0.699 482 E CB -1.135 28.561 29.700 -0.006 0.000 1.126 482 E HN 1.423 nan 8.360 nan 0.000 0.355 483 G N -1.579 107.219 108.800 -0.003 0.000 2.304 483 G HA2 -0.382 3.577 3.960 -0.001 0.000 0.252 483 G HA3 -0.382 3.577 3.960 -0.001 0.000 0.252 483 G C 0.414 175.309 174.900 -0.008 0.000 1.014 483 G CA 0.270 45.367 45.100 -0.005 0.000 0.619 483 G HN 0.494 nan 8.290 nan 0.000 0.525 484 V N 1.781 121.690 119.914 -0.009 0.000 2.435 484 V HA 0.679 4.799 4.120 -0.001 0.000 0.290 484 V C 0.448 176.534 176.094 -0.012 0.000 1.030 484 V CA -1.109 61.184 62.300 -0.013 0.000 0.881 484 V CB 1.725 33.539 31.823 -0.015 0.000 0.983 484 V HN 0.233 nan 8.190 nan 0.000 0.445 485 L N 6.024 127.238 121.223 -0.016 0.000 2.410 485 L HA 0.364 4.703 4.340 -0.001 0.000 0.273 485 L C 0.404 177.264 176.870 -0.017 0.000 1.144 485 L CA 0.538 55.369 54.840 -0.015 0.000 0.863 485 L CB 0.149 42.194 42.059 -0.023 0.000 1.140 485 L HN 0.541 nan 8.230 nan 0.000 0.463 486 K N 5.659 126.054 120.400 -0.008 0.000 2.259 486 K HA 0.561 4.880 4.320 -0.001 0.000 0.252 486 K C -2.512 174.095 176.600 0.012 0.000 0.936 486 K CA -1.922 54.363 56.287 -0.003 0.000 0.810 486 K CB 1.967 34.468 32.500 0.002 0.000 1.143 486 K HN 0.250 nan 8.250 nan 0.000 0.427 487 P HA 0.236 nan 4.420 nan 0.000 0.275 487 P C -0.515 176.865 177.300 0.133 0.000 1.228 487 P CA -0.324 62.810 63.100 0.058 0.000 0.786 487 P CB 0.765 32.458 31.700 -0.012 0.000 0.927 488 L N 1.643 122.950 121.223 0.141 0.000 2.352 488 L HA 0.583 4.922 4.340 -0.001 0.000 0.269 488 L C 1.074 178.002 176.870 0.097 0.000 1.034 488 L CA -0.389 54.513 54.840 0.103 0.000 0.806 488 L CB 1.427 43.523 42.059 0.062 0.000 1.244 488 L HN 0.374 nan 8.230 nan 0.000 0.447 489 T N -0.723 113.827 114.554 -0.007 0.000 2.633 489 T HA 0.670 5.019 4.350 -0.001 0.000 0.262 489 T C -0.363 174.289 174.700 -0.080 0.000 0.920 489 T CA -0.565 61.473 62.100 -0.103 0.000 1.062 489 T CB 1.464 70.217 68.868 -0.192 0.000 1.390 489 T HN 0.641 nan 8.240 nan 0.000 0.549 490 A N 1.108 123.860 122.820 -0.112 0.000 2.304 490 A HA 0.606 4.925 4.320 -0.001 0.000 0.271 490 A C 0.086 177.581 177.584 -0.148 0.000 1.091 490 A CA -0.485 51.499 52.037 -0.089 0.000 0.812 490 A CB -0.084 18.872 19.000 -0.073 0.000 1.056 490 A HN 0.872 nan 8.150 nan 0.000 0.489 491 D N -1.158 119.178 120.400 -0.105 0.000 2.589 491 D HA 0.363 5.003 4.640 -0.001 0.000 0.268 491 D C -1.261 174.982 176.300 -0.094 0.000 1.182 491 D CA -0.284 53.593 54.000 -0.205 0.000 1.087 491 D CB -0.031 40.722 40.800 -0.077 0.000 1.186 491 D HN 0.301 nan 8.370 nan 0.000 0.620 492 Y N -0.107 120.188 120.300 -0.008 0.000 2.342 492 Y HA 0.350 4.899 4.550 -0.001 0.000 0.338 492 Y C -0.488 175.492 175.900 0.134 0.000 0.965 492 Y CA -1.080 57.061 58.100 0.069 0.000 1.159 492 Y CB 0.893 39.418 38.460 0.109 0.000 1.157 492 Y HN 0.074 nan 8.280 nan 0.000 0.486 493 D N 3.752 124.349 120.400 0.329 0.000 2.274 493 D HA 0.289 4.929 4.640 -0.001 0.000 0.239 493 D C -0.233 176.190 176.300 0.206 0.000 1.104 493 D CA -0.253 53.863 54.000 0.193 0.000 0.840 493 D CB 1.341 42.266 40.800 0.207 0.000 1.100 493 D HN 0.428 nan 8.370 nan 0.000 0.477 494 L N 3.052 124.273 121.223 -0.004 0.000 2.410 494 L HA 0.091 4.431 4.340 -0.001 0.000 0.273 494 L C 1.186 178.032 176.870 -0.041 0.000 1.144 494 L CA -0.391 54.338 54.840 -0.185 0.000 0.863 494 L CB 0.551 42.427 42.059 -0.305 0.000 1.140 494 L HN 0.434 nan 8.230 nan 0.000 0.463 495 F N 3.953 123.827 119.950 -0.127 0.000 2.179 495 F HA 0.295 4.822 4.527 -0.001 0.000 0.292 495 F C 0.856 176.592 175.800 -0.106 0.000 1.089 495 F CA 0.646 58.624 58.000 -0.036 0.000 1.295 495 F CB 0.313 39.336 39.000 0.038 0.000 1.041 495 F HN 0.467 nan 8.300 nan 0.000 0.487 496 A N -0.345 122.314 122.820 -0.269 0.000 2.586 496 A HA 0.626 4.946 4.320 -0.001 0.000 0.290 496 A C -1.956 175.530 177.584 -0.163 0.000 1.086 496 A CA -0.689 51.123 52.037 -0.375 0.000 0.665 496 A CB 0.689 19.418 19.000 -0.453 0.000 1.279 496 A HN 0.128 nan 8.150 nan 0.000 0.423 497 L N 0.176 121.341 121.223 -0.097 0.000 2.438 497 L HA 0.705 5.044 4.340 -0.001 0.000 0.270 497 L C -0.106 176.939 176.870 0.291 0.000 0.972 497 L CA -0.606 54.306 54.840 0.120 0.000 0.831 497 L CB 2.228 44.387 42.059 0.167 0.000 1.273 497 L HN 1.000 nan 8.230 nan 0.000 0.405 498 A N 4.865 127.878 122.820 0.322 0.000 2.536 498 A HA 0.695 5.014 4.320 -0.001 0.000 0.329 498 A C -2.629 175.142 177.584 0.312 0.000 1.321 498 A CA -1.381 50.869 52.037 0.355 0.000 0.804 498 A CB 0.254 19.488 19.000 0.389 0.000 1.126 498 A HN 0.288 nan 8.150 nan 0.000 0.480 499 P HA 0.204 nan 4.420 nan 0.000 0.285 499 P C 0.255 177.645 177.300 0.151 0.000 1.259 499 P CA 0.023 63.147 63.100 0.042 0.000 0.794 499 P CB 1.502 32.966 31.700 -0.394 0.000 0.940 500 S N 3.200 119.033 115.700 0.222 0.000 2.560 500 S HA 0.038 4.508 4.470 -0.001 0.000 0.284 500 S C 1.580 176.070 174.600 -0.183 0.000 1.327 500 S CA -0.431 57.725 58.200 -0.073 0.000 1.055 500 S CB -0.100 63.031 63.200 -0.115 0.000 0.868 500 S HN 0.415 nan 8.310 nan 0.000 0.506 501 L N 2.513 123.581 121.223 -0.259 0.000 2.129 501 L HA -0.172 4.168 4.340 -0.001 0.000 0.212 501 L C 3.078 179.828 176.870 -0.199 0.000 1.087 501 L CA 1.876 56.589 54.840 -0.211 0.000 0.757 501 L CB -1.129 40.817 42.059 -0.189 0.000 0.896 501 L HN 1.116 nan 8.230 nan 0.000 0.434 502 T N -3.360 111.083 114.554 -0.185 0.000 2.635 502 T HA -0.272 4.077 4.350 -0.001 0.000 0.267 502 T C 1.703 176.304 174.700 -0.165 0.000 1.040 502 T CA 1.425 63.430 62.100 -0.158 0.000 1.156 502 T CB -0.400 68.396 68.868 -0.119 0.000 0.863 502 T HN 0.311 nan 8.240 nan 0.000 0.430 503 E N 0.911 121.021 120.200 -0.150 0.000 2.130 503 E HA -0.097 4.252 4.350 -0.001 0.000 0.196 503 E C 2.276 178.764 176.600 -0.187 0.000 0.998 503 E CA 1.127 57.439 56.400 -0.146 0.000 0.806 503 E CB -0.290 29.332 29.700 -0.131 0.000 0.738 503 E HN 0.526 nan 8.360 nan 0.000 0.459 504 I N 1.115 121.541 120.570 -0.240 0.000 2.614 504 I HA -0.204 3.966 4.170 -0.001 0.000 0.258 504 I C 2.378 178.380 176.117 -0.192 0.000 1.189 504 I CA 0.997 62.155 61.300 -0.237 0.000 1.462 504 I CB -0.706 37.130 38.000 -0.273 0.000 1.092 504 I HN 0.099 nan 8.210 nan 0.000 0.442 505 K N 1.832 122.086 120.400 -0.244 0.000 2.076 505 K HA -0.173 4.147 4.320 -0.001 0.000 0.204 505 K C 2.044 178.465 176.600 -0.299 0.000 1.051 505 K CA 0.947 57.020 56.287 -0.357 0.000 0.949 505 K CB -0.063 32.171 32.500 -0.443 0.000 0.726 505 K HN 0.045 nan 8.250 nan 0.000 0.443 506 K N 0.533 120.808 120.400 -0.209 0.000 2.589 506 K HA -0.198 4.122 4.320 -0.001 0.000 0.195 506 K C 1.699 178.228 176.600 -0.119 0.000 1.040 506 K CA 1.124 57.325 56.287 -0.144 0.000 0.950 506 K CB 0.151 32.591 32.500 -0.100 0.000 0.781 506 K HN 0.136 nan 8.250 nan 0.000 0.486 507 Q N 0.414 120.137 119.800 -0.128 0.000 2.324 507 Q HA 0.184 4.523 4.340 -0.001 0.000 0.207 507 Q C 0.083 175.961 176.000 -0.204 0.000 0.928 507 Q CA 0.234 55.976 55.803 -0.100 0.000 0.890 507 Q CB 0.344 29.074 28.738 -0.012 0.000 1.001 507 Q HN 0.305 nan 8.270 nan 0.000 0.517 508 I N 3.585 124.039 120.570 -0.194 0.000 2.588 508 I HA 0.146 4.315 4.170 -0.001 0.000 0.283 508 I C -1.870 174.125 176.117 -0.204 0.000 1.119 508 I CA -1.886 59.264 61.300 -0.251 0.000 1.419 508 I CB 0.344 38.302 38.000 -0.069 0.000 1.394 508 I HN 0.118 nan 8.210 nan 0.000 0.562 509 P HA -0.026 nan 4.420 nan 0.000 0.269 509 P C 0.221 177.548 177.300 0.045 0.000 1.252 509 P CA -0.170 62.877 63.100 -0.089 0.000 0.780 509 P CB 1.042 32.682 31.700 -0.099 0.000 0.829 510 Q N 3.012 122.855 119.800 0.071 0.000 2.315 510 Q HA -0.220 4.119 4.340 -0.001 0.000 0.213 510 Q C 1.344 177.455 176.000 0.184 0.000 0.994 510 Q CA 1.910 57.822 55.803 0.182 0.000 0.906 510 Q CB -0.019 28.796 28.738 0.128 0.000 0.918 510 Q HN 0.563 nan 8.270 nan 0.000 0.427 511 K N -0.152 120.313 120.400 0.109 0.000 2.005 511 K HA -0.077 4.243 4.320 -0.001 0.000 0.206 511 K C 1.932 178.593 176.600 0.101 0.000 1.044 511 K CA 0.771 57.106 56.287 0.079 0.000 0.942 511 K CB -0.258 32.269 32.500 0.045 0.000 0.727 511 K HN 0.077 nan 8.250 nan 0.000 0.439 512 E N 0.566 120.833 120.200 0.112 0.000 2.267 512 E HA -0.215 4.135 4.350 -0.001 0.000 0.197 512 E C 1.617 178.348 176.600 0.219 0.000 0.998 512 E CA 0.927 57.409 56.400 0.136 0.000 0.830 512 E CB 0.013 29.794 29.700 0.134 0.000 0.751 512 E HN 0.363 nan 8.360 nan 0.000 0.491 513 W N 2.252 123.571 121.300 0.031 0.000 2.408 513 W HA -0.110 4.550 4.660 0.001 0.000 0.311 513 W C 1.633 178.164 176.519 0.019 0.000 1.190 513 W CA 1.564 58.929 57.345 0.033 0.000 1.321 513 W CB -0.620 28.853 29.460 0.023 0.000 1.143 513 W HN 0.011 nan 8.180 nan 0.000 0.501 514 D N 0.250 120.615 120.400 -0.057 0.000 2.104 514 D HA -0.261 4.378 4.640 -0.001 0.000 0.194 514 D C 1.909 178.128 176.300 -0.134 0.000 0.994 514 D CA 2.003 55.857 54.000 -0.243 0.000 0.830 514 D CB -0.656 40.056 40.800 -0.148 0.000 0.959 514 D HN 0.215 nan 8.370 nan 0.000 0.452 515 K N 0.687 121.066 120.400 -0.035 0.000 2.318 515 K HA -0.209 4.111 4.320 -0.001 0.000 0.204 515 K C 1.599 178.186 176.600 -0.022 0.000 1.044 515 K CA 1.609 57.888 56.287 -0.014 0.000 0.932 515 K CB 0.204 32.719 32.500 0.026 0.000 0.734 515 K HN 0.243 nan 8.250 nan 0.000 0.473 516 V N -5.107 114.787 119.914 -0.033 0.000 3.426 516 V HA 0.102 4.221 4.120 -0.001 0.000 0.271 516 V C 1.284 177.336 176.094 -0.070 0.000 1.530 516 V CA 0.180 62.464 62.300 -0.027 0.000 1.021 516 V CB 0.651 32.487 31.823 0.021 0.000 0.824 516 V HN 0.027 nan 8.190 nan 0.000 0.432 517 V N 1.495 121.309 119.914 -0.167 0.000 3.235 517 V HA 0.215 4.334 4.120 -0.001 0.000 0.259 517 V C 1.187 177.122 176.094 -0.264 0.000 1.133 517 V CA 1.329 63.471 62.300 -0.263 0.000 1.128 517 V CB -0.692 30.745 31.823 -0.644 0.000 0.757 517 V HN 0.693 nan 8.190 nan 0.000 0.469 518 N N 1.083 119.645 118.700 -0.231 0.000 3.243 518 N HA 0.054 4.793 4.740 -0.001 0.000 0.310 518 N C 0.419 175.863 175.510 -0.110 0.000 1.313 518 N CA 0.653 53.596 53.050 -0.179 0.000 1.204 518 N CB -0.055 38.339 38.487 -0.156 0.000 1.483 518 N HN 0.407 nan 8.380 nan 0.000 0.553 519 T N 0.011 114.506 114.554 -0.099 0.000 4.458 519 T HA -0.084 4.265 4.350 -0.001 0.000 0.317 519 T C -2.614 172.061 174.700 -0.042 0.000 0.916 519 T CA -0.455 61.608 62.100 -0.061 0.000 2.068 519 T CB -0.827 68.010 68.868 -0.051 0.000 1.908 519 T HN 0.238 nan 8.240 nan 0.000 0.934 520 P HA 0.199 nan 4.420 nan 0.000 0.262 520 P C 1.041 178.332 177.300 -0.016 0.000 1.455 520 P CA -0.011 63.075 63.100 -0.023 0.000 1.217 520 P CB -0.055 31.631 31.700 -0.022 0.000 1.625 521 N N 1.777 120.470 118.700 -0.012 0.000 2.205 521 N HA -0.173 4.566 4.740 -0.001 0.000 0.186 521 N C 1.448 176.958 175.510 0.001 0.000 1.015 521 N CA 1.887 54.933 53.050 -0.007 0.000 0.862 521 N CB 0.236 38.721 38.487 -0.003 0.000 0.986 521 N HN 0.346 nan 8.380 nan 0.000 0.429 522 S N -0.957 114.745 115.700 0.004 0.000 2.589 522 S HA 0.465 4.934 4.470 -0.001 0.000 0.235 522 S C 0.825 175.427 174.600 0.003 0.000 1.051 522 S CA 0.487 58.692 58.200 0.009 0.000 0.978 522 S CB 0.688 63.901 63.200 0.022 0.000 0.929 522 S HN 0.138 nan 8.310 nan 0.000 0.523 523 L N 0.960 122.180 121.223 -0.005 0.000 2.977 523 L HA 0.750 5.090 4.340 -0.001 0.000 0.338 523 L C 0.053 176.914 176.870 -0.015 0.000 1.291 523 L CA 0.606 55.436 54.840 -0.017 0.000 0.747 523 L CB -0.433 41.604 42.059 -0.037 0.000 1.160 523 L HN 0.430 nan 8.230 nan 0.000 0.567 524 E N -2.074 118.122 120.200 -0.007 0.000 2.712 524 E HA 0.211 4.560 4.350 -0.001 0.000 0.221 524 E C 1.034 177.635 176.600 0.002 0.000 0.943 524 E CA 0.621 57.018 56.400 -0.004 0.000 1.259 524 E CB 0.440 30.137 29.700 -0.004 0.000 1.167 524 E HN 0.491 nan 8.360 nan 0.000 0.569 525 K N 0.406 120.807 120.400 0.002 0.000 2.530 525 K HA 0.149 4.469 4.320 -0.001 0.000 0.218 525 K C 1.168 177.778 176.600 0.015 0.000 1.064 525 K CA 0.718 57.011 56.287 0.011 0.000 1.084 525 K CB -0.119 32.385 32.500 0.006 0.000 1.392 525 K HN -0.072 nan 8.250 nan 0.000 0.465 526 Q N 1.383 121.190 119.800 0.012 0.000 2.440 526 Q HA -0.358 3.981 4.340 -0.001 0.000 0.228 526 Q C 1.842 177.844 176.000 0.003 0.000 1.100 526 Q CA 3.004 58.811 55.803 0.007 0.000 0.991 526 Q CB -0.613 28.123 28.738 -0.003 0.000 1.027 526 Q HN 0.306 nan 8.270 nan 0.000 0.528 527 K N -0.404 119.993 120.400 -0.005 0.000 2.089 527 K HA -0.199 4.120 4.320 -0.001 0.000 0.210 527 K C 1.950 178.549 176.600 -0.002 0.000 1.048 527 K CA 1.677 57.958 56.287 -0.010 0.000 0.926 527 K CB -0.635 31.856 32.500 -0.015 0.000 0.714 527 K HN 0.376 nan 8.250 nan 0.000 0.448 528 G N 0.872 109.680 108.800 0.014 0.000 2.524 528 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.215 528 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.215 528 G C 1.525 176.456 174.900 0.052 0.000 1.239 528 G CA 1.581 46.702 45.100 0.035 0.000 0.798 528 G HN 0.304 nan 8.290 nan 0.000 0.557 529 V N 0.618 120.578 119.914 0.076 0.000 2.363 529 V HA -0.273 3.846 4.120 -0.001 0.000 0.254 529 V C 2.855 178.966 176.094 0.028 0.000 1.074 529 V CA 3.284 65.639 62.300 0.092 0.000 1.069 529 V CB -1.909 29.971 31.823 0.095 0.000 0.659 529 V HN 0.588 nan 8.190 nan 0.000 0.455 530 T N -1.064 113.491 114.554 0.002 0.000 2.732 530 T HA -0.140 4.209 4.350 -0.001 0.000 0.261 530 T C 1.681 176.346 174.700 -0.058 0.000 1.040 530 T CA 1.745 63.827 62.100 -0.031 0.000 1.145 530 T CB -1.001 67.848 68.868 -0.032 0.000 0.866 530 T HN 0.505 nan 8.240 nan 0.000 0.427 531 N N 1.001 119.669 118.700 -0.053 0.000 2.443 531 N HA 0.150 4.890 4.740 -0.001 0.000 0.184 531 N C 1.674 177.107 175.510 -0.129 0.000 1.037 531 N CA 0.447 53.445 53.050 -0.086 0.000 0.896 531 N CB -0.372 38.076 38.487 -0.064 0.000 0.959 531 N HN 0.371 nan 8.380 nan 0.000 0.442 532 L N -0.653 120.522 121.223 -0.080 0.000 2.127 532 L HA 0.013 4.353 4.340 -0.001 0.000 0.203 532 L C 1.838 178.615 176.870 -0.154 0.000 1.080 532 L CA 0.407 55.192 54.840 -0.091 0.000 0.768 532 L CB -0.142 41.946 42.059 0.048 0.000 0.924 532 L HN 0.215 nan 8.230 nan 0.000 0.444 533 L N -0.210 120.947 121.223 -0.110 0.000 2.275 533 L HA -0.136 4.203 4.340 -0.001 0.000 0.215 533 L C 2.045 178.822 176.870 -0.154 0.000 1.119 533 L CA 1.638 56.406 54.840 -0.120 0.000 0.790 533 L CB -0.141 41.865 42.059 -0.089 0.000 0.919 533 L HN 0.141 nan 8.230 nan 0.000 0.443 534 I N -1.620 118.844 120.570 -0.176 0.000 3.035 534 I HA -0.068 4.102 4.170 -0.001 0.000 0.271 534 I C 1.946 177.905 176.117 -0.263 0.000 1.190 534 I CA 0.136 61.322 61.300 -0.191 0.000 1.472 534 I CB -0.214 37.692 38.000 -0.157 0.000 1.116 534 I HN 0.103 nan 8.210 nan 0.000 0.443 535 K N 0.732 120.874 120.400 -0.431 0.000 2.098 535 K HA 0.000 4.320 4.320 -0.001 0.000 0.203 535 K C 0.561 176.738 176.600 -0.706 0.000 1.051 535 K CA 1.326 57.206 56.287 -0.678 0.000 0.957 535 K CB -0.150 31.702 32.500 -1.081 0.000 0.738 535 K HN 0.356 nan 8.250 nan 0.000 0.447 536 Y N -0.974 119.310 120.300 -0.027 0.000 2.736 536 Y HA 0.368 4.917 4.550 -0.001 0.000 0.293 536 Y C 1.196 177.087 175.900 -0.015 0.000 1.062 536 Y CA -0.451 57.646 58.100 -0.005 0.000 1.247 536 Y CB 0.975 39.418 38.460 -0.027 0.000 1.200 536 Y HN 0.050 nan 8.280 nan 0.000 0.552 537 G N -0.845 107.956 108.800 0.002 0.000 2.792 537 G HA2 0.056 4.015 3.960 -0.001 0.000 0.201 537 G HA3 0.056 4.015 3.960 -0.001 0.000 0.201 537 G C 0.786 175.668 174.900 -0.030 0.000 1.570 537 G CA 0.168 45.233 45.100 -0.058 0.000 0.671 537 G HN 0.098 nan 8.290 nan 0.000 1.060 538 I N 1.007 121.509 120.570 -0.113 0.000 2.899 538 I HA 0.199 4.368 4.170 -0.001 0.000 0.257 538 I C 1.027 176.983 176.117 -0.268 0.000 1.115 538 I CA 0.289 61.451 61.300 -0.229 0.000 1.451 538 I CB -0.560 37.301 38.000 -0.232 0.000 1.251 538 I HN 0.126 nan 8.210 nan 0.000 0.456 539 E N 3.323 123.411 120.200 -0.187 0.000 2.452 539 E HA -0.029 4.320 4.350 -0.001 0.000 0.261 539 E C -0.644 175.876 176.600 -0.132 0.000 0.987 539 E CA 0.313 56.614 56.400 -0.166 0.000 0.926 539 E CB 0.712 30.331 29.700 -0.134 0.000 0.934 539 E HN 0.125 nan 8.360 nan 0.000 0.452 540 R N 2.791 123.207 120.500 -0.140 0.000 2.740 540 R HA 0.441 4.781 4.340 -0.001 0.000 0.282 540 R C -0.601 175.654 176.300 -0.076 0.000 0.969 540 R CA -0.688 55.346 56.100 -0.110 0.000 0.918 540 R CB 1.847 32.080 30.300 -0.112 0.000 1.175 540 R HN 0.424 nan 8.270 nan 0.000 0.464 541 K N 2.223 122.588 120.400 -0.059 0.000 2.426 541 K HA 0.544 4.864 4.320 -0.001 0.000 0.251 541 K C -2.561 174.020 176.600 -0.033 0.000 0.941 541 K CA -2.087 54.177 56.287 -0.039 0.000 0.808 541 K CB 1.914 34.398 32.500 -0.027 0.000 1.265 541 K HN 0.232 nan 8.250 nan 0.000 0.432 542 P HA 0.024 nan 4.420 nan 0.000 0.286 542 P C -1.250 176.044 177.300 -0.009 0.000 1.278 542 P CA 0.118 63.211 63.100 -0.012 0.000 0.785 542 P CB 0.382 32.081 31.700 -0.003 0.000 1.269 543 D N -2.801 117.600 120.400 0.002 0.000 2.884 543 D HA 0.016 4.656 4.640 -0.001 0.000 0.255 543 D C 0.475 176.786 176.300 0.018 0.000 1.142 543 D CA -0.319 53.685 54.000 0.007 0.000 0.726 543 D CB 0.871 41.671 40.800 0.000 0.000 1.436 543 D HN 0.175 nan 8.370 nan 0.000 0.441 544 S N 0.694 116.407 115.700 0.023 0.000 2.502 544 S HA -0.153 4.317 4.470 -0.001 0.000 0.219 544 S C 1.732 176.354 174.600 0.036 0.000 1.064 544 S CA 2.937 61.156 58.200 0.032 0.000 1.173 544 S CB -0.451 62.770 63.200 0.035 0.000 1.118 544 S HN 0.644 nan 8.310 nan 0.000 0.406 545 T N 0.995 115.572 114.554 0.038 0.000 2.951 545 T HA 0.131 4.480 4.350 -0.001 0.000 0.268 545 T C 0.358 175.096 174.700 0.063 0.000 1.073 545 T CA 0.773 62.898 62.100 0.043 0.000 1.134 545 T CB -0.170 68.723 68.868 0.043 0.000 0.884 545 T HN 0.221 nan 8.240 nan 0.000 0.479 546 K N 1.639 122.076 120.400 0.061 0.000 2.156 546 K HA 0.617 4.936 4.320 -0.001 0.000 0.271 546 K C 0.954 177.589 176.600 0.057 0.000 0.995 546 K CA -0.392 55.950 56.287 0.093 0.000 0.890 546 K CB 1.121 33.647 32.500 0.043 0.000 1.073 546 K HN 0.160 nan 8.250 nan 0.000 0.454 547 G N 0.810 109.649 108.800 0.065 0.000 2.441 547 G HA2 -0.025 3.935 3.960 -0.001 0.000 0.258 547 G HA3 -0.025 3.935 3.960 -0.001 0.000 0.258 547 G C -0.451 174.454 174.900 0.008 0.000 1.487 547 G CA -0.503 44.610 45.100 0.021 0.000 1.058 547 G HN 0.525 nan 8.290 nan 0.000 0.552 548 T N 0.298 114.851 114.554 -0.003 0.000 2.908 548 T HA 0.354 4.704 4.350 -0.001 0.000 0.301 548 T C -0.105 174.568 174.700 -0.045 0.000 1.019 548 T CA 0.689 62.776 62.100 -0.022 0.000 1.152 548 T CB 0.420 69.275 68.868 -0.022 0.000 0.966 548 T HN 0.510 nan 8.240 nan 0.000 0.540 549 L N 2.732 123.912 121.223 -0.071 0.000 2.801 549 L HA 0.758 5.098 4.340 -0.001 0.000 0.264 549 L C -0.942 175.835 176.870 -0.155 0.000 1.086 549 L CA -0.612 54.150 54.840 -0.130 0.000 0.920 549 L CB 1.938 43.925 42.059 -0.119 0.000 1.529 549 L HN 0.631 nan 8.230 nan 0.000 0.399 550 S N -0.653 114.891 115.700 -0.259 0.000 2.600 550 S HA 0.503 4.973 4.470 -0.001 0.000 0.300 550 S C 0.190 174.675 174.600 -0.192 0.000 1.087 550 S CA -0.408 57.668 58.200 -0.206 0.000 0.965 550 S CB 1.427 64.490 63.200 -0.229 0.000 1.089 550 S HN 0.750 nan 8.310 nan 0.000 0.496 551 N N 0.487 119.161 118.700 -0.043 0.000 2.166 551 N HA -0.137 4.602 4.740 -0.001 0.000 0.186 551 N C 1.461 176.987 175.510 0.027 0.000 1.019 551 N CA 1.620 54.670 53.050 0.001 0.000 0.856 551 N CB -0.338 38.188 38.487 0.065 0.000 0.993 551 N HN 0.897 nan 8.380 nan 0.000 0.426 552 W N 2.573 123.876 121.300 0.006 0.000 2.363 552 W HA -0.060 4.599 4.660 -0.001 0.000 0.296 552 W C 1.844 178.359 176.519 -0.007 0.000 1.212 552 W CA 0.853 58.198 57.345 0.000 0.000 1.260 552 W CB -0.600 28.862 29.460 0.003 0.000 1.131 552 W HN 0.007 nan 8.180 nan 0.000 0.530 553 Q N 0.697 119.931 119.800 -0.942 0.000 2.079 553 Q HA -0.174 4.166 4.340 -0.001 0.000 0.200 553 Q C 2.271 178.044 176.000 -0.379 0.000 0.974 553 Q CA 2.184 57.431 55.803 -0.927 0.000 0.840 553 Q CB -0.212 27.955 28.738 -0.951 0.000 0.898 553 Q HN 0.400 nan 8.270 nan 0.000 0.430 554 K N 0.700 120.960 120.400 -0.233 0.000 2.002 554 K HA -0.204 4.116 4.320 -0.001 0.000 0.209 554 K C 2.126 178.687 176.600 -0.065 0.000 1.048 554 K CA 1.560 57.776 56.287 -0.117 0.000 0.930 554 K CB -0.248 32.211 32.500 -0.068 0.000 0.714 554 K HN 0.266 nan 8.250 nan 0.000 0.438 555 Q N 0.602 120.384 119.800 -0.031 0.000 2.096 555 Q HA -0.243 4.097 4.340 -0.001 0.000 0.208 555 Q C 2.217 178.225 176.000 0.014 0.000 0.993 555 Q CA 1.907 57.718 55.803 0.013 0.000 0.862 555 Q CB -0.423 28.346 28.738 0.052 0.000 0.915 555 Q HN 0.253 nan 8.270 nan 0.000 0.416 556 M N 0.657 120.259 119.600 0.003 0.000 2.108 556 M HA -0.144 4.335 4.480 -0.001 0.000 0.261 556 M C 1.725 178.004 176.300 -0.034 0.000 1.066 556 M CA 1.408 56.712 55.300 0.007 0.000 1.107 556 M CB -0.305 32.300 32.600 0.008 0.000 1.356 556 M HN 0.155 nan 8.290 nan 0.000 0.406 557 L N 0.591 121.775 121.223 -0.066 0.000 1.970 557 L HA -0.233 4.106 4.340 -0.001 0.000 0.212 557 L C 2.030 178.904 176.870 0.007 0.000 1.071 557 L CA 2.057 56.867 54.840 -0.050 0.000 0.751 557 L CB -1.494 40.527 42.059 -0.064 0.000 0.889 557 L HN 0.320 nan 8.230 nan 0.000 0.432 558 D N -0.783 119.625 120.400 0.013 0.000 2.103 558 D HA -0.205 4.434 4.640 -0.001 0.000 0.190 558 D C 2.312 178.646 176.300 0.056 0.000 0.997 558 D CA 1.233 55.257 54.000 0.041 0.000 0.833 558 D CB -0.235 40.585 40.800 0.033 0.000 0.961 558 D HN 0.246 nan 8.370 nan 0.000 0.447 559 R N 0.058 120.583 120.500 0.041 0.000 2.117 559 R HA -0.111 4.229 4.340 -0.001 0.000 0.243 559 R C 2.587 178.932 176.300 0.075 0.000 1.143 559 R CA 0.614 56.740 56.100 0.043 0.000 0.968 559 R CB -0.546 29.774 30.300 0.033 0.000 0.863 559 R HN 0.276 nan 8.270 nan 0.000 0.444 560 L N 0.742 122.010 121.223 0.074 0.000 1.976 560 L HA -0.211 4.128 4.340 -0.001 0.000 0.209 560 L C 2.155 179.196 176.870 0.285 0.000 1.071 560 L CA 1.263 56.190 54.840 0.146 0.000 0.746 560 L CB -0.570 41.474 42.059 -0.025 0.000 0.890 560 L HN 0.167 nan 8.230 nan 0.000 0.432 561 N N 0.145 118.970 118.700 0.210 0.000 2.061 561 N HA -0.224 4.516 4.740 -0.001 0.000 0.193 561 N C 1.726 177.368 175.510 0.220 0.000 1.030 561 N CA 1.610 54.795 53.050 0.226 0.000 0.856 561 N CB -0.308 38.278 38.487 0.165 0.000 1.023 561 N HN 0.436 nan 8.380 nan 0.000 0.424 562 E N 0.913 121.213 120.200 0.168 0.000 2.085 562 E HA -0.134 4.216 4.350 -0.001 0.000 0.194 562 E C 2.003 178.694 176.600 0.152 0.000 0.994 562 E CA 1.186 57.685 56.400 0.166 0.000 0.801 562 E CB -0.192 29.568 29.700 0.100 0.000 0.743 562 E HN 0.372 nan 8.360 nan 0.000 0.453 563 A N 1.281 124.162 122.820 0.102 0.000 1.986 563 A HA -0.203 4.116 4.320 -0.001 0.000 0.220 563 A C 2.529 180.187 177.584 0.122 0.000 1.171 563 A CA 1.935 54.014 52.037 0.070 0.000 0.640 563 A CB -0.842 18.271 19.000 0.189 0.000 0.811 563 A HN 0.270 nan 8.150 nan 0.000 0.451 564 V N -3.723 116.297 119.914 0.175 0.000 2.878 564 V HA -0.037 4.083 4.120 -0.001 0.000 0.250 564 V C 1.968 178.147 176.094 0.141 0.000 1.075 564 V CA 1.421 63.756 62.300 0.058 0.000 1.096 564 V CB -0.571 31.343 31.823 0.151 0.000 0.724 564 V HN 0.262 nan 8.190 nan 0.000 0.467 565 K N 0.368 120.922 120.400 0.255 0.000 2.020 565 K HA -0.183 4.137 4.320 -0.001 0.000 0.212 565 K C 2.018 178.736 176.600 0.198 0.000 1.050 565 K CA 2.152 58.582 56.287 0.238 0.000 0.929 565 K CB -0.935 31.716 32.500 0.251 0.000 0.714 565 K HN 0.592 nan 8.250 nan 0.000 0.443 566 Y N 1.546 121.866 120.300 0.033 0.000 2.738 566 Y HA -0.167 4.382 4.550 -0.001 0.000 0.293 566 Y C 2.160 178.049 175.900 -0.019 0.000 1.156 566 Y CA 1.012 59.119 58.100 0.011 0.000 1.410 566 Y CB -0.601 37.870 38.460 0.019 0.000 0.966 566 Y HN 0.117 nan 8.280 nan 0.000 0.568 567 T N -2.445 112.159 114.554 0.083 0.000 3.037 567 T HA 0.268 4.618 4.350 -0.001 0.000 0.252 567 T C 1.618 176.312 174.700 -0.010 0.000 1.073 567 T CA 0.890 62.976 62.100 -0.024 0.000 1.091 567 T CB 0.099 68.838 68.868 -0.216 0.000 0.935 567 T HN 0.422 nan 8.240 nan 0.000 0.488 568 G N 0.913 109.726 108.800 0.021 0.000 2.148 568 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.157 568 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.157 568 G C -0.222 174.711 174.900 0.054 0.000 1.012 568 G CA -0.550 44.559 45.100 0.015 0.000 0.677 568 G HN 0.492 nan 8.290 nan 0.000 0.506 569 Y N 2.778 123.073 120.300 -0.007 0.000 2.504 569 Y HA 0.457 5.006 4.550 -0.001 0.000 0.351 569 Y C 1.764 177.688 175.900 0.039 0.000 0.988 569 Y CA 0.642 58.771 58.100 0.047 0.000 1.239 569 Y CB 1.017 39.557 38.460 0.133 0.000 1.128 569 Y HN 0.297 nan 8.280 nan 0.000 0.525 570 T N 1.194 115.420 114.554 -0.546 0.000 2.770 570 T HA -0.041 4.309 4.350 -0.001 0.000 0.258 570 T C 2.208 176.536 174.700 -0.621 0.000 1.039 570 T CA 1.082 62.921 62.100 -0.435 0.000 1.143 570 T CB -0.999 67.709 68.868 -0.266 0.000 0.866 570 T HN 0.780 nan 8.240 nan 0.000 0.428 571 G N 1.734 109.908 108.800 -1.043 0.000 3.048 571 G HA2 0.111 4.070 3.960 -0.001 0.000 0.226 571 G HA3 0.111 4.070 3.960 -0.001 0.000 0.226 571 G C 1.110 175.906 174.900 -0.173 0.000 1.072 571 G CA 1.059 45.779 45.100 -0.634 0.000 0.721 571 G HN 1.525 nan 8.290 nan 0.000 0.661 572 G N -0.770 107.987 108.800 -0.071 0.000 2.384 572 G HA2 -0.042 3.918 3.960 -0.001 0.000 0.200 572 G HA3 -0.042 3.918 3.960 -0.001 0.000 0.200 572 G C -1.077 174.002 174.900 0.297 0.000 1.205 572 G CA -0.004 45.167 45.100 0.117 0.000 1.116 572 G HN 0.363 nan 8.290 nan 0.000 0.547 573 D N -0.211 120.307 120.400 0.197 0.000 2.382 573 D HA 0.418 5.057 4.640 -0.001 0.000 0.245 573 D C 1.005 177.385 176.300 0.133 0.000 1.120 573 D CA 0.266 54.368 54.000 0.171 0.000 0.890 573 D CB 1.886 42.751 40.800 0.108 0.000 1.201 573 D HN 0.483 nan 8.370 nan 0.000 0.433 574 V N 1.903 121.856 119.914 0.064 0.000 3.605 574 V HA 0.069 4.188 4.120 -0.001 0.000 0.284 574 V C -0.256 175.812 176.094 -0.044 0.000 1.386 574 V CA 0.363 62.576 62.300 -0.145 0.000 1.053 574 V CB 0.643 32.276 31.823 -0.317 0.000 0.857 574 V HN 0.309 nan 8.190 nan 0.000 0.436 575 V N 1.942 121.900 119.914 0.073 0.000 2.419 575 V HA 0.446 4.566 4.120 -0.001 0.000 0.287 575 V C 0.145 176.234 176.094 -0.008 0.000 1.017 575 V CA -0.554 61.778 62.300 0.053 0.000 0.844 575 V CB 1.451 33.340 31.823 0.111 0.000 1.011 575 V HN 0.386 nan 8.190 nan 0.000 0.429 576 N N 3.475 122.147 118.700 -0.048 0.000 2.299 576 N HA 0.118 4.858 4.740 -0.001 0.000 0.187 576 N C 0.420 175.990 175.510 0.100 0.000 1.099 576 N CA 0.212 53.294 53.050 0.053 0.000 0.867 576 N CB 0.608 39.190 38.487 0.157 0.000 0.974 576 N HN 0.922 nan 8.380 nan 0.000 0.477 577 H N -2.723 116.347 119.070 0.000 0.000 2.917 577 H HA 0.396 4.952 4.556 -0.001 0.000 0.269 577 H C 0.263 175.557 175.328 -0.056 0.000 1.488 577 H CA -0.674 55.359 56.048 -0.025 0.000 1.173 577 H CB 0.060 29.811 29.762 -0.018 0.000 1.868 577 H HN -0.102 nan 8.280 nan 0.000 0.600 578 G N 0.106 108.962 108.800 0.094 0.000 2.443 578 G HA2 0.320 4.279 3.960 -0.001 0.000 0.286 578 G HA3 0.320 4.279 3.960 -0.001 0.000 0.286 578 G C 0.010 174.875 174.900 -0.058 0.000 1.393 578 G CA 0.557 45.637 45.100 -0.034 0.000 1.080 578 G HN 0.894 nan 8.290 nan 0.000 0.566 579 T N -3.341 111.141 114.554 -0.120 0.000 2.945 579 T HA 0.423 4.772 4.350 -0.001 0.000 0.286 579 T C 0.920 175.534 174.700 -0.145 0.000 1.025 579 T CA -0.013 61.981 62.100 -0.177 0.000 1.039 579 T CB 2.042 70.720 68.868 -0.317 0.000 1.068 579 T HN 0.468 nan 8.240 nan 0.000 0.497 580 E N 0.315 120.427 120.200 -0.146 0.000 2.265 580 E HA -0.161 4.188 4.350 -0.001 0.000 0.196 580 E C 1.813 178.287 176.600 -0.210 0.000 0.996 580 E CA 1.244 57.599 56.400 -0.076 0.000 0.832 580 E CB -0.371 29.380 29.700 0.086 0.000 0.756 580 E HN 0.565 nan 8.360 nan 0.000 0.491 581 Q N 0.217 119.756 119.800 -0.435 0.000 2.437 581 Q HA -0.079 4.261 4.340 -0.001 0.000 0.210 581 Q C 0.486 176.255 176.000 -0.385 0.000 0.972 581 Q CA 0.966 56.419 55.803 -0.582 0.000 0.903 581 Q CB 0.161 28.320 28.738 -0.965 0.000 0.967 581 Q HN 0.411 nan 8.270 nan 0.000 0.486 582 D N -0.285 119.981 120.400 -0.224 0.000 2.479 582 D HA 0.014 4.653 4.640 -0.001 0.000 0.218 582 D C -0.279 175.983 176.300 -0.063 0.000 1.177 582 D CA -0.043 53.894 54.000 -0.105 0.000 0.830 582 D CB 0.247 41.017 40.800 -0.051 0.000 1.014 582 D HN 0.055 nan 8.370 nan 0.000 0.503 583 N N 1.379 120.043 118.700 -0.060 0.000 2.801 583 N HA 0.057 4.796 4.740 -0.001 0.000 0.235 583 N C 0.421 175.932 175.510 0.002 0.000 1.069 583 N CA 0.015 53.071 53.050 0.009 0.000 0.946 583 N CB 0.439 38.955 38.487 0.048 0.000 1.212 583 N HN -0.073 nan 8.380 nan 0.000 0.509 584 E N 0.823 121.009 120.200 -0.023 0.000 2.474 584 E HA 0.059 4.408 4.350 -0.001 0.000 0.194 584 E C 0.652 177.204 176.600 -0.080 0.000 1.041 584 E CA 0.224 56.594 56.400 -0.050 0.000 0.874 584 E CB 0.632 30.294 29.700 -0.064 0.000 0.914 584 E HN 0.593 nan 8.360 nan 0.000 0.498 585 E N -0.103 120.029 120.200 -0.113 0.000 2.140 585 E HA 0.033 4.383 4.350 -0.001 0.000 0.191 585 E C -0.179 175.994 176.600 -0.713 0.000 0.973 585 E CA 0.631 56.781 56.400 -0.417 0.000 0.829 585 E CB 0.438 29.887 29.700 -0.418 0.000 0.781 585 E HN 0.166 nan 8.360 nan 0.000 0.466 586 F N 0.789 120.763 119.950 0.041 0.000 2.646 586 F HA 0.320 4.846 4.527 -0.001 0.000 0.336 586 F C -2.477 173.355 175.800 0.054 0.000 1.437 586 F CA -2.280 55.747 58.000 0.046 0.000 1.142 586 F CB 1.062 40.088 39.000 0.043 0.000 1.530 586 F HN -0.192 nan 8.300 nan 0.000 0.591 587 P HA 0.096 nan 4.420 nan 0.000 0.269 587 P C -0.402 177.000 177.300 0.169 0.000 1.209 587 P CA 0.146 63.362 63.100 0.192 0.000 0.776 587 P CB 0.888 32.729 31.700 0.235 0.000 0.876 588 E N 1.714 122.019 120.200 0.175 0.000 2.218 588 E HA 0.217 4.566 4.350 -0.001 0.000 0.263 588 E C -0.634 175.997 176.600 0.051 0.000 0.879 588 E CA -0.749 55.711 56.400 0.100 0.000 0.762 588 E CB 2.301 32.073 29.700 0.120 0.000 1.166 588 E HN 0.341 nan 8.360 nan 0.000 0.415 589 K N 3.098 123.388 120.400 -0.183 0.000 2.227 589 K HA 0.210 4.530 4.320 -0.001 0.000 0.280 589 K C -0.847 175.582 176.600 -0.284 0.000 1.041 589 K CA -0.321 55.608 56.287 -0.598 0.000 0.905 589 K CB 0.801 32.732 32.500 -0.948 0.000 1.068 589 K HN 0.369 nan 8.250 nan 0.000 0.470 590 D N 2.631 122.977 120.400 -0.090 0.000 2.340 590 D HA 0.162 4.801 4.640 -0.001 0.000 0.240 590 D C 0.333 176.679 176.300 0.077 0.000 1.001 590 D CA -0.574 53.434 54.000 0.014 0.000 0.888 590 D CB 1.732 42.569 40.800 0.062 0.000 1.310 590 D HN 0.502 nan 8.370 nan 0.000 0.474 591 N N 0.722 119.447 118.700 0.041 0.000 2.085 591 N HA -0.077 4.663 4.740 -0.001 0.000 0.191 591 N C 0.057 175.608 175.510 0.068 0.000 1.058 591 N CA 0.928 54.019 53.050 0.068 0.000 0.849 591 N CB -0.015 38.490 38.487 0.031 0.000 1.038 591 N HN 0.497 nan 8.380 nan 0.000 0.434 592 E N 0.876 121.096 120.200 0.033 0.000 2.289 592 E HA 0.250 4.599 4.350 -0.001 0.000 0.278 592 E C -0.252 176.350 176.600 0.003 0.000 1.032 592 E CA -0.048 56.362 56.400 0.017 0.000 0.854 592 E CB 1.421 31.136 29.700 0.024 0.000 1.046 592 E HN 0.181 nan 8.360 nan 0.000 0.409 593 I N 3.053 123.604 120.570 -0.031 0.000 2.509 593 I HA 0.265 4.435 4.170 -0.001 0.000 0.293 593 I C -0.635 175.518 176.117 0.060 0.000 1.020 593 I CA -0.799 60.476 61.300 -0.043 0.000 1.088 593 I CB 1.266 39.125 38.000 -0.234 0.000 1.267 593 I HN 0.483 nan 8.210 nan 0.000 0.430 594 F N 7.121 127.063 119.950 -0.012 0.000 2.408 594 F HA 0.596 5.123 4.527 -0.001 0.000 0.344 594 F C -0.319 175.512 175.800 0.051 0.000 1.112 594 F CA -0.509 57.490 58.000 -0.002 0.000 1.096 594 F CB 0.748 39.746 39.000 -0.004 0.000 1.129 594 F HN 0.177 nan 8.300 nan 0.000 0.486 595 I N 7.492 127.720 120.570 -0.571 0.000 2.545 595 I HA 0.399 4.569 4.170 -0.001 0.000 0.292 595 I C -0.905 174.966 176.117 -0.410 0.000 1.040 595 I CA -0.833 60.246 61.300 -0.367 0.000 1.068 595 I CB 2.188 40.005 38.000 -0.306 0.000 1.251 595 I HN 0.411 nan 8.210 nan 0.000 0.424 596 I N 5.237 125.744 120.570 -0.106 0.000 2.382 596 I HA 0.216 4.386 4.170 -0.001 0.000 0.285 596 I C -0.369 175.777 176.117 0.048 0.000 1.007 596 I CA -0.702 60.634 61.300 0.061 0.000 1.142 596 I CB 1.431 39.552 38.000 0.202 0.000 1.289 596 I HN 0.620 nan 8.210 nan 0.000 0.453 597 N N 7.888 126.595 118.700 0.012 0.000 2.445 597 N HA 0.304 5.044 4.740 -0.001 0.000 0.264 597 N C -1.974 173.367 175.510 -0.283 0.000 1.227 597 N CA -2.050 50.853 53.050 -0.246 0.000 0.963 597 N CB 0.084 38.497 38.487 -0.124 0.000 1.188 597 N HN 0.217 nan 8.380 nan 0.000 0.491 598 P HA -0.164 nan 4.420 nan 0.000 0.220 598 P C 0.405 177.635 177.300 -0.118 0.000 1.144 598 P CA 1.279 64.233 63.100 -0.244 0.000 0.800 598 P CB 0.252 31.806 31.700 -0.243 0.000 0.772 599 E N -0.788 119.339 120.200 -0.121 0.000 2.274 599 E HA 0.012 4.361 4.350 -0.001 0.000 0.194 599 E C 1.638 178.214 176.600 -0.039 0.000 0.996 599 E CA 1.109 57.474 56.400 -0.057 0.000 0.840 599 E CB -0.719 28.954 29.700 -0.045 0.000 0.772 599 E HN 0.349 nan 8.360 nan 0.000 0.491 600 G N 1.656 110.439 108.800 -0.028 0.000 2.131 600 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.201 600 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.201 600 G C -0.129 174.743 174.900 -0.047 0.000 1.000 600 G CA 0.096 45.202 45.100 0.011 0.000 0.680 600 G HN 0.271 nan 8.290 nan 0.000 0.514 601 E N -0.823 119.361 120.200 -0.027 0.000 2.250 601 E HA 0.694 5.043 4.350 -0.001 0.000 0.265 601 E C -0.190 176.495 176.600 0.141 0.000 1.033 601 E CA -0.808 55.543 56.400 -0.082 0.000 0.888 601 E CB 1.110 30.793 29.700 -0.029 0.000 1.151 601 E HN 0.242 nan 8.360 nan 0.000 0.412 602 F N 1.555 121.463 119.950 -0.069 0.000 2.443 602 F HA 0.527 5.054 4.527 -0.001 0.000 0.335 602 F C 0.128 175.811 175.800 -0.195 0.000 1.104 602 F CA -0.930 56.942 58.000 -0.213 0.000 1.013 602 F CB 1.017 40.012 39.000 -0.008 0.000 1.136 602 F HN 0.110 nan 8.300 nan 0.000 0.470 603 I N 3.816 124.280 120.570 -0.176 0.000 2.722 603 I HA 0.367 4.536 4.170 -0.001 0.000 0.295 603 I C -1.477 174.516 176.117 -0.207 0.000 1.161 603 I CA -0.817 60.402 61.300 -0.136 0.000 1.032 603 I CB 2.751 40.653 38.000 -0.163 0.000 1.244 603 I HN 0.393 nan 8.210 nan 0.000 0.421 604 L N 4.408 125.591 121.223 -0.067 0.000 2.376 604 L HA 0.555 4.895 4.340 -0.001 0.000 0.275 604 L C -0.203 176.630 176.870 -0.062 0.000 0.987 604 L CA 0.155 54.988 54.840 -0.013 0.000 0.828 604 L CB 1.896 44.024 42.059 0.115 0.000 1.249 604 L HN 0.582 nan 8.230 nan 0.000 0.409 605 T N 3.762 118.249 114.554 -0.112 0.000 2.918 605 T HA 0.186 4.536 4.350 -0.001 0.000 0.302 605 T C 1.029 175.711 174.700 -0.030 0.000 1.045 605 T CA -0.160 61.881 62.100 -0.098 0.000 1.114 605 T CB 0.899 69.683 68.868 -0.140 0.000 0.965 605 T HN 0.601 nan 8.240 nan 0.000 0.540 606 K N 1.836 122.229 120.400 -0.012 0.000 2.354 606 K HA 0.135 4.455 4.320 -0.001 0.000 0.194 606 K C 0.723 177.335 176.600 0.021 0.000 1.038 606 K CA 0.150 56.442 56.287 0.008 0.000 1.052 606 K CB 0.242 32.748 32.500 0.010 0.000 0.861 606 K HN 0.668 nan 8.250 nan 0.000 0.535 607 N N -1.827 116.890 118.700 0.028 0.000 2.927 607 N HA -0.052 4.687 4.740 -0.001 0.000 0.248 607 N C -0.229 175.363 175.510 0.136 0.000 1.443 607 N CA -0.757 52.338 53.050 0.075 0.000 0.870 607 N CB 0.205 38.727 38.487 0.058 0.000 1.444 607 N HN -0.021 nan 8.380 nan 0.000 0.519 608 W N 1.098 122.357 121.300 -0.067 0.000 2.317 608 W HA -0.247 4.413 4.660 -0.001 0.000 0.318 608 W C 0.977 177.430 176.519 -0.109 0.000 1.227 608 W CA 2.291 59.595 57.345 -0.068 0.000 1.269 608 W CB 0.248 29.671 29.460 -0.061 0.000 1.155 608 W HN 0.698 nan 8.180 nan 0.000 0.484 609 E N -0.063 120.179 120.200 0.069 0.000 2.077 609 E HA -0.286 4.064 4.350 -0.001 0.000 0.193 609 E C 2.042 178.544 176.600 -0.163 0.000 0.989 609 E CA 1.944 58.272 56.400 -0.120 0.000 0.800 609 E CB -1.029 28.643 29.700 -0.046 0.000 0.746 609 E HN 0.319 nan 8.360 nan 0.000 0.452 610 M N 0.193 119.747 119.600 -0.077 0.000 2.149 610 M HA -0.198 4.281 4.480 -0.001 0.000 0.261 610 M C 1.803 178.049 176.300 -0.089 0.000 1.064 610 M CA 1.584 56.844 55.300 -0.066 0.000 1.102 610 M CB -0.137 32.448 32.600 -0.025 0.000 1.369 610 M HN 0.047 nan 8.290 nan 0.000 0.408 611 T N 0.134 114.604 114.554 -0.141 0.000 2.746 611 T HA -0.061 4.288 4.350 -0.001 0.000 0.267 611 T C 1.589 176.174 174.700 -0.191 0.000 1.039 611 T CA 1.526 63.529 62.100 -0.161 0.000 1.142 611 T CB -0.777 67.954 68.868 -0.228 0.000 0.866 611 T HN 0.710 nan 8.240 nan 0.000 0.444 612 G N 1.267 109.769 108.800 -0.496 0.000 2.421 612 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.216 612 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.216 612 G C 1.538 176.170 174.900 -0.447 0.000 1.171 612 G CA 0.929 45.535 45.100 -0.823 0.000 0.775 612 G HN 0.436 nan 8.290 nan 0.000 0.543 613 R N -0.416 119.900 120.500 -0.307 0.000 2.094 613 R HA -0.153 4.187 4.340 -0.001 0.000 0.239 613 R C 2.317 178.543 176.300 -0.123 0.000 1.137 613 R CA 1.912 57.894 56.100 -0.197 0.000 0.943 613 R CB -0.659 29.564 30.300 -0.130 0.000 0.850 613 R HN 0.353 nan 8.270 nan 0.000 0.433 614 F N 1.145 120.978 119.950 -0.195 0.000 2.161 614 F HA -0.192 4.334 4.527 -0.001 0.000 0.300 614 F C 1.955 177.627 175.800 -0.213 0.000 1.089 614 F CA 1.501 59.401 58.000 -0.167 0.000 1.282 614 F CB -0.009 38.913 39.000 -0.130 0.000 1.010 614 F HN 0.058 nan 8.300 nan 0.000 0.485 615 I N 0.744 121.350 120.570 0.059 0.000 2.252 615 I HA -0.263 3.907 4.170 -0.001 0.000 0.245 615 I C 2.500 178.468 176.117 -0.249 0.000 1.102 615 I CA 1.780 63.025 61.300 -0.092 0.000 1.385 615 I CB -0.793 37.174 38.000 -0.055 0.000 1.064 615 I HN 0.339 nan 8.210 nan 0.000 0.414 616 E N 1.940 122.011 120.200 -0.215 0.000 2.047 616 E HA -0.296 4.054 4.350 -0.001 0.000 0.191 616 E C 2.164 178.645 176.600 -0.198 0.000 0.987 616 E CA 1.197 57.487 56.400 -0.183 0.000 0.799 616 E CB -0.392 29.206 29.700 -0.170 0.000 0.752 616 E HN 0.390 nan 8.360 nan 0.000 0.449 617 K N 0.934 121.187 120.400 -0.244 0.000 1.991 617 K HA -0.148 4.171 4.320 -0.001 0.000 0.212 617 K C 1.793 178.222 176.600 -0.284 0.000 1.049 617 K CA 1.926 58.064 56.287 -0.248 0.000 0.932 617 K CB -0.066 32.267 32.500 -0.277 0.000 0.717 617 K HN 0.155 nan 8.250 nan 0.000 0.441 618 N N -0.351 118.059 118.700 -0.483 0.000 2.373 618 N HA 0.070 4.809 4.740 -0.001 0.000 0.181 618 N C 1.376 176.627 175.510 -0.431 0.000 1.082 618 N CA 0.682 53.442 53.050 -0.483 0.000 0.885 618 N CB 0.619 38.605 38.487 -0.834 0.000 0.977 618 N HN 0.291 nan 8.380 nan 0.000 0.462 619 I N -0.673 119.669 120.570 -0.379 0.000 4.061 619 I HA -0.053 4.116 4.170 -0.001 0.000 0.254 619 I C 1.899 178.004 176.117 -0.021 0.000 1.038 619 I CA 0.168 61.327 61.300 -0.235 0.000 1.945 619 I CB -0.473 37.291 38.000 -0.394 0.000 1.592 619 I HN -0.204 nan 8.210 nan 0.000 0.449 620 T N 0.668 115.165 114.554 -0.096 0.000 3.026 620 T HA -0.094 4.256 4.350 -0.001 0.000 0.271 620 T C 1.004 175.718 174.700 0.024 0.000 1.149 620 T CA 1.491 63.598 62.100 0.011 0.000 1.088 620 T CB -0.484 68.382 68.868 -0.003 0.000 0.857 620 T HN 0.550 nan 8.240 nan 0.000 0.551 621 G N 0.027 108.819 108.800 -0.012 0.000 4.432 621 G HA2 0.441 4.401 3.960 -0.001 0.000 0.294 621 G HA3 0.441 4.401 3.960 -0.001 0.000 0.294 621 G C 0.307 175.219 174.900 0.021 0.000 1.141 621 G CA -0.392 44.703 45.100 -0.007 0.000 0.895 621 G HN 0.271 nan 8.290 nan 0.000 0.548 622 K N 0.580 121.032 120.400 0.087 0.000 2.702 622 K HA 0.198 4.517 4.320 -0.001 0.000 0.182 622 K C 0.457 177.081 176.600 0.040 0.000 1.167 622 K CA -0.129 56.236 56.287 0.129 0.000 1.128 622 K CB 0.353 33.024 32.500 0.286 0.000 0.838 622 K HN 0.024 nan 8.250 nan 0.000 0.491 623 D N -1.003 119.392 120.400 -0.008 0.000 2.876 623 D HA -0.221 4.419 4.640 -0.001 0.000 0.196 623 D C -0.739 175.437 176.300 -0.206 0.000 1.014 623 D CA 1.050 54.974 54.000 -0.126 0.000 1.012 623 D CB -1.165 39.513 40.800 -0.203 0.000 1.080 623 D HN 0.279 nan 8.370 nan 0.000 0.438 624 Y N 0.393 120.714 120.300 0.035 0.000 2.313 624 Y HA 0.389 4.938 4.550 -0.000 0.000 0.332 624 Y C 0.833 176.769 175.900 0.060 0.000 1.071 624 Y CA -1.005 57.131 58.100 0.059 0.000 1.169 624 Y CB 0.899 39.446 38.460 0.145 0.000 1.192 624 Y HN -0.054 nan 8.280 nan 0.000 0.487 625 L N 5.400 126.703 121.223 0.134 0.000 2.453 625 L HA 0.227 4.566 4.340 -0.001 0.000 0.272 625 L C -1.233 175.789 176.870 0.253 0.000 1.182 625 L CA -0.194 54.696 54.840 0.082 0.000 0.858 625 L CB -0.284 41.692 42.059 -0.138 0.000 1.120 625 L HN 0.655 nan 8.230 nan 0.000 0.474 626 Y N 4.825 125.221 120.300 0.160 0.000 2.604 626 Y HA 0.542 5.091 4.550 -0.001 0.000 0.331 626 Y C -1.652 174.420 175.900 0.285 0.000 1.158 626 Y CA -1.017 57.214 58.100 0.217 0.000 1.056 626 Y CB 1.285 39.828 38.460 0.138 0.000 1.330 626 Y HN 0.663 nan 8.280 nan 0.000 0.457 627 Y N 2.793 122.899 120.300 -0.324 0.000 2.609 627 Y HA 0.779 5.329 4.550 -0.000 0.000 0.336 627 Y C -1.895 173.789 175.900 -0.360 0.000 1.129 627 Y CA -1.807 56.181 58.100 -0.187 0.000 1.040 627 Y CB 1.306 39.619 38.460 -0.245 0.000 1.310 627 Y HN 0.554 nan 8.280 nan 0.000 0.460 628 F N -0.099 119.698 119.950 -0.254 0.000 2.538 628 F HA 0.553 5.080 4.527 -0.000 0.000 0.325 628 F C -0.347 175.089 175.800 -0.608 0.000 1.066 628 F CA -1.901 55.764 58.000 -0.557 0.000 0.946 628 F CB 1.268 39.925 39.000 -0.571 0.000 1.199 628 F HN 0.730 nan 8.300 nan 0.000 0.473 629 N N 1.966 120.262 118.700 -0.672 0.000 2.256 629 N HA -0.066 4.673 4.740 -0.001 0.000 0.277 629 N C 0.710 175.972 175.510 -0.413 0.000 1.362 629 N CA 0.081 52.687 53.050 -0.741 0.000 0.861 629 N CB 0.415 38.148 38.487 -1.257 0.000 1.136 629 N HN 0.654 nan 8.380 nan 0.000 0.492 630 R N 1.552 121.907 120.500 -0.241 0.000 2.397 630 R HA -0.078 4.261 4.340 -0.001 0.000 0.213 630 R C 0.885 177.181 176.300 -0.007 0.000 1.102 630 R CA 0.436 56.473 56.100 -0.105 0.000 1.040 630 R CB 0.034 30.273 30.300 -0.101 0.000 0.844 630 R HN 0.432 nan 8.270 nan 0.000 0.478 631 S N -0.793 114.875 115.700 -0.052 0.000 2.517 631 S HA 0.140 4.609 4.470 -0.001 0.000 0.214 631 S C 0.153 174.887 174.600 0.223 0.000 0.991 631 S CA -0.396 57.841 58.200 0.061 0.000 0.906 631 S CB 0.234 63.453 63.200 0.032 0.000 0.789 631 S HN 0.250 nan 8.310 nan 0.000 0.513 632 Y N 2.531 122.921 120.300 0.151 0.000 2.641 632 Y HA -0.075 4.474 4.550 -0.001 0.000 0.351 632 Y C 1.029 176.963 175.900 0.056 0.000 1.269 632 Y CA -0.312 57.849 58.100 0.102 0.000 1.485 632 Y CB 0.179 38.712 38.460 0.123 0.000 1.364 632 Y HN 0.230 nan 8.280 nan 0.000 0.651 633 N N 0.863 119.590 118.700 0.045 0.000 2.710 633 N HA -0.224 4.516 4.740 -0.001 0.000 0.249 633 N C -1.157 174.438 175.510 0.142 0.000 1.059 633 N CA 1.316 54.350 53.050 -0.026 0.000 0.720 633 N CB -1.067 37.493 38.487 0.123 0.000 0.983 633 N HN 0.555 nan 8.380 nan 0.000 0.544 634 K N -0.569 119.921 120.400 0.151 0.000 2.579 634 K HA 0.472 4.791 4.320 -0.001 0.000 0.284 634 K C -0.393 176.374 176.600 0.279 0.000 0.990 634 K CA -0.743 55.687 56.287 0.239 0.000 0.880 634 K CB 1.491 34.086 32.500 0.159 0.000 1.488 634 K HN -0.081 nan 8.250 nan 0.000 0.425 635 I N 2.560 123.267 120.570 0.228 0.000 2.308 635 I HA 0.124 4.293 4.170 -0.001 0.000 0.293 635 I C 0.318 176.490 176.117 0.091 0.000 1.078 635 I CA -0.290 61.117 61.300 0.179 0.000 1.292 635 I CB 0.838 38.901 38.000 0.106 0.000 1.423 635 I HN 0.638 nan 8.210 nan 0.000 0.493 636 A N 8.956 131.823 122.820 0.078 0.000 2.566 636 A HA 0.138 4.458 4.320 -0.001 0.000 0.245 636 A C -1.453 176.094 177.584 -0.063 0.000 1.056 636 A CA -0.792 51.245 52.037 0.001 0.000 0.757 636 A CB -0.215 18.781 19.000 -0.006 0.000 0.979 636 A HN 0.542 nan 8.150 nan 0.000 0.508 637 P HA -0.167 nan 4.420 nan 0.000 0.216 637 P C 1.641 178.814 177.300 -0.212 0.000 1.150 637 P CA 1.993 65.016 63.100 -0.128 0.000 0.843 637 P CB 0.176 31.800 31.700 -0.126 0.000 0.787 638 G N 0.221 108.746 108.800 -0.458 0.000 2.499 638 G HA2 -0.202 3.758 3.960 -0.001 0.000 0.213 638 G HA3 -0.202 3.758 3.960 -0.001 0.000 0.213 638 G C 1.206 175.936 174.900 -0.283 0.000 1.230 638 G CA 0.776 45.393 45.100 -0.805 0.000 0.813 638 G HN 0.436 nan 8.290 nan 0.000 0.542 639 N N -1.143 117.459 118.700 -0.164 0.000 2.373 639 N HA 0.017 4.757 4.740 -0.001 0.000 0.181 639 N C 0.257 175.807 175.510 0.066 0.000 1.082 639 N CA 0.400 53.531 53.050 0.135 0.000 0.885 639 N CB 0.211 38.869 38.487 0.285 0.000 0.977 639 N HN -0.055 nan 8.380 nan 0.000 0.462 640 K N -0.807 119.602 120.400 0.015 0.000 3.379 640 K HA -0.122 4.197 4.320 -0.001 0.000 0.300 640 K C -0.349 176.294 176.600 0.072 0.000 1.302 640 K CA 0.760 57.069 56.287 0.037 0.000 0.877 640 K CB -2.269 30.254 32.500 0.038 0.000 1.343 640 K HN 0.522 nan 8.250 nan 0.000 0.488 641 A N 0.607 123.473 122.820 0.077 0.000 2.407 641 A HA 0.417 4.736 4.320 -0.001 0.000 0.248 641 A C -0.380 177.297 177.584 0.156 0.000 1.082 641 A CA -0.057 52.038 52.037 0.098 0.000 0.785 641 A CB 0.149 19.194 19.000 0.074 0.000 1.020 641 A HN 0.304 nan 8.150 nan 0.000 0.489 642 Y N 3.108 123.418 120.300 0.016 0.000 2.712 642 Y HA 0.563 5.113 4.550 -0.001 0.000 0.328 642 Y C -0.792 175.113 175.900 0.008 0.000 0.995 642 Y CA -0.800 57.318 58.100 0.031 0.000 1.283 642 Y CB 0.395 38.865 38.460 0.017 0.000 1.092 642 Y HN 0.504 nan 8.280 nan 0.000 0.519 643 I N 5.407 125.819 120.570 -0.264 0.000 2.336 643 I HA 0.291 4.460 4.170 -0.001 0.000 0.292 643 I C -0.392 175.513 176.117 -0.354 0.000 0.991 643 I CA -0.579 60.534 61.300 -0.310 0.000 1.227 643 I CB 1.440 39.281 38.000 -0.266 0.000 1.366 643 I HN 0.498 nan 8.210 nan 0.000 0.466 644 E N 6.068 126.123 120.200 -0.241 0.000 2.216 644 E HA 0.340 4.689 4.350 -0.001 0.000 0.279 644 E C -1.365 175.294 176.600 0.097 0.000 0.997 644 E CA -0.563 55.764 56.400 -0.121 0.000 0.817 644 E CB 2.388 32.032 29.700 -0.093 0.000 1.096 644 E HN 0.477 nan 8.360 nan 0.000 0.393 645 W N 2.361 123.525 121.300 -0.227 0.000 3.217 645 W HA 0.192 4.852 4.660 -0.001 0.000 0.323 645 W C -1.067 175.267 176.519 -0.309 0.000 1.216 645 W CA -0.597 56.548 57.345 -0.333 0.000 1.194 645 W CB 2.050 31.216 29.460 -0.491 0.000 1.397 645 W HN 0.407 nan 8.180 nan 0.000 0.537 646 T N 2.483 116.714 114.554 -0.539 0.000 2.901 646 T HA 0.101 4.451 4.350 -0.001 0.000 0.301 646 T C -0.618 174.051 174.700 -0.051 0.000 1.012 646 T CA 0.085 62.032 62.100 -0.255 0.000 1.135 646 T CB 1.268 69.965 68.868 -0.284 0.000 0.936 646 T HN 0.261 nan 8.240 nan 0.000 0.539 647 D N 2.595 123.044 120.400 0.081 0.000 2.440 647 D HA 0.361 5.000 4.640 -0.001 0.000 0.252 647 D C -1.923 174.481 176.300 0.173 0.000 1.180 647 D CA -2.582 51.569 54.000 0.253 0.000 0.894 647 D CB 1.668 42.690 40.800 0.370 0.000 1.111 647 D HN 0.057 nan 8.370 nan 0.000 0.544 648 P HA -0.122 nan 4.420 nan 0.000 0.217 648 P C 1.580 178.941 177.300 0.102 0.000 1.151 648 P CA 0.895 64.055 63.100 0.101 0.000 0.849 648 P CB 0.227 31.982 31.700 0.091 0.000 0.787 649 I N -1.649 118.996 120.570 0.125 0.000 2.800 649 I HA -0.194 3.975 4.170 -0.001 0.000 0.266 649 I C 1.100 177.283 176.117 0.110 0.000 1.249 649 I CA 1.415 62.779 61.300 0.107 0.000 1.458 649 I CB -0.443 37.624 38.000 0.112 0.000 1.093 649 I HN 0.067 nan 8.210 nan 0.000 0.466 650 T N -1.578 113.047 114.554 0.118 0.000 2.959 650 T HA 0.049 4.399 4.350 -0.001 0.000 0.254 650 T C 1.436 176.192 174.700 0.093 0.000 1.003 650 T CA -0.179 61.989 62.100 0.113 0.000 0.950 650 T CB 0.522 69.464 68.868 0.124 0.000 1.090 650 T HN 0.027 nan 8.240 nan 0.000 0.503 651 K N 3.097 123.544 120.400 0.078 0.000 1.992 651 K HA 0.130 4.450 4.320 -0.001 0.000 0.227 651 K C 1.294 177.929 176.600 0.058 0.000 1.016 651 K CA 1.426 57.746 56.287 0.055 0.000 1.059 651 K CB -0.700 31.825 32.500 0.042 0.000 0.752 651 K HN 0.195 nan 8.250 nan 0.000 0.449 652 A N 1.119 123.969 122.820 0.050 0.000 3.004 652 A HA 0.049 4.368 4.320 -0.001 0.000 0.252 652 A C -0.112 177.509 177.584 0.062 0.000 1.802 652 A CA 0.214 52.279 52.037 0.047 0.000 1.424 652 A CB -0.892 18.128 19.000 0.033 0.000 1.005 652 A HN 0.300 nan 8.150 nan 0.000 0.631 653 K N 1.791 122.241 120.400 0.083 0.000 2.758 653 K HA 0.313 4.632 4.320 -0.001 0.000 0.250 653 K C -0.081 176.579 176.600 0.099 0.000 1.268 653 K CA -0.099 56.250 56.287 0.103 0.000 1.228 653 K CB -0.722 31.857 32.500 0.131 0.000 1.715 653 K HN 0.627 nan 8.250 nan 0.000 0.334 654 I N -0.652 119.947 120.570 0.047 0.000 2.859 654 I HA 0.425 4.595 4.170 -0.001 0.000 0.296 654 I C -0.952 175.144 176.117 -0.036 0.000 1.300 654 I CA -0.724 60.559 61.300 -0.027 0.000 1.020 654 I CB 0.196 38.174 38.000 -0.037 0.000 1.823 654 I HN 0.152 nan 8.210 nan 0.000 0.599 655 N N 1.776 120.470 118.700 -0.010 0.000 3.550 655 N HA 0.695 5.435 4.740 -0.001 0.000 0.345 655 N C -0.918 174.599 175.510 0.011 0.000 1.647 655 N CA -0.813 52.261 53.050 0.040 0.000 0.737 655 N CB 1.733 40.326 38.487 0.177 0.000 2.178 655 N HN 0.360 nan 8.380 nan 0.000 0.638 656 T N -0.977 113.641 114.554 0.108 0.000 3.578 656 T HA 0.611 4.961 4.350 -0.001 0.000 0.329 656 T C -1.035 173.769 174.700 0.172 0.000 0.913 656 T CA -0.508 61.621 62.100 0.049 0.000 1.029 656 T CB -0.085 68.693 68.868 -0.150 0.000 1.045 656 T HN 0.545 nan 8.240 nan 0.000 0.460 657 I N 2.220 122.913 120.570 0.205 0.000 3.263 657 I HA 0.675 4.845 4.170 -0.001 0.000 0.314 657 I C -2.027 174.183 176.117 0.155 0.000 1.269 657 I CA -2.264 59.182 61.300 0.244 0.000 0.942 657 I CB 1.704 39.934 38.000 0.383 0.000 1.305 657 I HN 0.590 nan 8.210 nan 0.000 0.474 694 V N -0.136 119.788 119.914 0.015 0.000 4.056 694 V HA -0.121 3.999 4.120 -0.001 0.000 0.459 694 V C 0.041 176.145 176.094 0.018 0.000 0.682 694 V CA 1.479 63.789 62.300 0.016 0.000 1.872 694 V CB -1.272 30.559 31.823 0.014 0.000 2.268 694 V HN 1.090 nan 8.190 nan 0.000 0.494 695 K N 5.024 125.437 120.400 0.022 0.000 2.389 695 K HA 0.598 4.917 4.320 -0.001 0.000 0.261 695 K C 0.391 177.007 176.600 0.027 0.000 1.014 695 K CA -0.425 55.877 56.287 0.025 0.000 0.920 695 K CB 1.056 33.574 32.500 0.030 0.000 1.149 695 K HN 0.677 nan 8.250 nan 0.000 0.444 696 K N 4.030 124.443 120.400 0.021 0.000 2.937 696 K HA 0.152 4.472 4.320 -0.001 0.000 0.194 696 K C 1.097 177.702 176.600 0.008 0.000 1.589 696 K CA -0.234 56.064 56.287 0.018 0.000 1.303 696 K CB 0.293 32.802 32.500 0.015 0.000 1.864 696 K HN 0.436 nan 8.250 nan 0.000 0.608 697 I N 2.466 123.038 120.570 0.004 0.000 2.614 697 I HA -0.011 4.158 4.170 -0.001 0.000 0.258 697 I C 1.036 177.148 176.117 -0.007 0.000 1.189 697 I CA 0.704 62.001 61.300 -0.005 0.000 1.462 697 I CB -0.689 37.309 38.000 -0.003 0.000 1.092 697 I HN 0.169 nan 8.210 nan 0.000 0.442 698 A N 0.081 122.903 122.820 0.003 0.000 2.325 698 A HA 0.696 5.015 4.320 -0.001 0.000 0.333 698 A C 0.430 178.027 177.584 0.021 0.000 1.155 698 A CA 0.338 52.376 52.037 0.002 0.000 0.814 698 A CB 1.341 20.346 19.000 0.007 0.000 1.206 698 A HN 0.469 nan 8.150 nan 0.000 0.482 699 G N -0.598 108.210 108.800 0.012 0.000 2.343 699 G HA2 0.148 4.107 3.960 -0.001 0.000 0.562 699 G HA3 0.148 4.107 3.960 -0.001 0.000 0.562 699 G C -1.179 173.748 174.900 0.045 0.000 1.269 699 G CA -0.781 44.373 45.100 0.089 0.000 1.011 699 G HN 0.864 nan 8.290 nan 0.000 0.498 700 Y N 0.524 120.826 120.300 0.003 0.000 2.636 700 Y HA 0.529 5.078 4.550 -0.001 0.000 0.334 700 Y C 0.966 176.861 175.900 -0.008 0.000 1.286 700 Y CA -0.300 57.801 58.100 0.003 0.000 1.688 700 Y CB 0.210 38.675 38.460 0.009 0.000 1.662 700 Y HN 0.343 nan 8.280 nan 0.000 0.465 701 L N 1.628 122.884 121.223 0.055 0.000 3.313 701 L HA 0.284 4.623 4.340 -0.001 0.000 0.320 701 L C 0.082 176.933 176.870 -0.031 0.000 1.304 701 L CA -0.256 54.586 54.840 0.004 0.000 0.920 701 L CB 0.200 42.251 42.059 -0.012 0.000 1.357 701 L HN 0.374 nan 8.230 nan 0.000 0.602 702 S N -1.999 113.690 115.700 -0.017 0.000 3.459 702 S HA 0.178 4.648 4.470 -0.001 0.000 0.117 702 S C -0.383 174.217 174.600 -0.000 0.000 0.859 702 S CA -0.278 57.908 58.200 -0.024 0.000 0.826 702 S CB -0.860 62.317 63.200 -0.039 0.000 1.338 702 S HN 0.312 nan 8.310 nan 0.000 0.668 703 D N -0.936 119.482 120.400 0.031 0.000 2.740 703 D HA 0.114 4.753 4.640 -0.001 0.000 0.305 703 D C 0.684 177.016 176.300 0.054 0.000 1.583 703 D CA -0.551 53.476 54.000 0.046 0.000 0.790 703 D CB -0.569 40.247 40.800 0.026 0.000 1.187 703 D HN 0.146 nan 8.370 nan 0.000 0.447 704 Y N 1.624 121.837 120.300 -0.145 0.000 2.170 704 Y HA -0.305 4.245 4.550 -0.000 0.000 0.274 704 Y C -0.117 175.612 175.900 -0.285 0.000 1.253 704 Y CA 1.675 59.611 58.100 -0.273 0.000 1.133 704 Y CB -0.435 37.730 38.460 -0.492 0.000 0.941 704 Y HN 0.225 nan 8.280 nan 0.000 0.518 705 Y N 1.489 121.721 120.300 -0.112 0.000 2.667 705 Y HA 0.136 4.685 4.550 -0.001 0.000 0.340 705 Y C 0.518 176.361 175.900 -0.096 0.000 1.303 705 Y CA -0.637 57.346 58.100 -0.195 0.000 1.769 705 Y CB -0.650 37.752 38.460 -0.097 0.000 1.804 705 Y HN 0.052 nan 8.280 nan 0.000 0.451 706 N N 1.298 119.990 118.700 -0.013 0.000 2.405 706 N HA -0.059 4.680 4.740 -0.001 0.000 0.260 706 N C 1.216 176.737 175.510 0.017 0.000 1.152 706 N CA 0.372 53.427 53.050 0.009 0.000 0.948 706 N CB 1.178 39.645 38.487 -0.033 0.000 1.111 706 N HN 0.523 nan 8.380 nan 0.000 0.485 707 S N 3.674 119.399 115.700 0.043 0.000 2.389 707 S HA -0.221 4.248 4.470 -0.001 0.000 0.229 707 S C 1.167 175.823 174.600 0.093 0.000 1.048 707 S CA 1.587 59.811 58.200 0.039 0.000 1.117 707 S CB -0.299 62.918 63.200 0.027 0.000 1.020 707 S HN 0.725 nan 8.310 nan 0.000 0.430 708 A N 1.815 124.709 122.820 0.123 0.000 3.078 708 A HA 0.076 4.395 4.320 -0.001 0.000 0.258 708 A C 1.103 178.786 177.584 0.164 0.000 1.971 708 A CA 0.355 52.530 52.037 0.230 0.000 1.524 708 A CB -0.976 18.126 19.000 0.171 0.000 0.871 708 A HN 0.620 nan 8.150 nan 0.000 0.609 709 N N -0.254 118.610 118.700 0.273 0.000 2.168 709 N HA -0.069 4.671 4.740 -0.001 0.000 0.216 709 N C 1.154 176.817 175.510 0.255 0.000 1.259 709 N CA 0.404 53.506 53.050 0.087 0.000 0.902 709 N CB 0.192 38.668 38.487 -0.019 0.000 1.079 709 N HN 0.833 nan 8.380 nan 0.000 0.507 710 H N 0.978 120.119 119.070 0.119 0.000 2.561 710 H HA 0.000 4.556 4.556 -0.001 0.000 0.278 710 H C 1.878 177.294 175.328 0.147 0.000 1.014 710 H CA 0.603 56.718 56.048 0.111 0.000 1.211 710 H CB -0.344 29.464 29.762 0.076 0.000 1.365 710 H HN 0.399 nan 8.280 nan 0.000 0.594 711 I N -2.499 118.030 120.570 -0.070 0.000 2.556 711 I HA 0.080 4.250 4.170 -0.001 0.000 0.251 711 I C 0.378 176.562 176.117 0.110 0.000 1.105 711 I CA -0.064 61.205 61.300 -0.052 0.000 1.436 711 I CB -0.624 37.299 38.000 -0.129 0.000 1.139 711 I HN -0.206 nan 8.210 nan 0.000 0.438 712 F N 5.067 124.998 119.950 -0.031 0.000 2.636 712 F HA 0.114 4.640 4.527 -0.001 0.000 0.338 712 F C 1.496 177.309 175.800 0.021 0.000 1.305 712 F CA -0.710 57.296 58.000 0.010 0.000 1.138 712 F CB -1.633 37.395 39.000 0.048 0.000 1.579 712 F HN 0.173 nan 8.300 nan 0.000 0.679 713 S N 1.514 117.285 115.700 0.118 0.000 2.890 713 S HA -0.285 4.184 4.470 -0.001 0.000 0.349 713 S C 1.481 176.141 174.600 0.099 0.000 1.211 713 S CA 0.065 58.313 58.200 0.080 0.000 0.988 713 S CB 0.405 63.622 63.200 0.029 0.000 0.666 713 S HN 0.649 nan 8.310 nan 0.000 0.472 714 Q N 2.393 122.241 119.800 0.080 0.000 2.182 714 Q HA -0.264 4.075 4.340 -0.001 0.000 0.213 714 Q C 1.655 177.694 176.000 0.066 0.000 1.000 714 Q CA 2.640 58.489 55.803 0.077 0.000 0.889 714 Q CB -0.890 27.882 28.738 0.057 0.000 0.932 714 Q HN 0.946 nan 8.270 nan 0.000 0.415 715 E N 0.543 120.766 120.200 0.038 0.000 2.110 715 E HA -0.186 4.164 4.350 -0.001 0.000 0.193 715 E C 1.950 178.581 176.600 0.053 0.000 0.988 715 E CA 1.233 57.647 56.400 0.022 0.000 0.804 715 E CB -0.144 29.552 29.700 -0.005 0.000 0.745 715 E HN 0.512 nan 8.360 nan 0.000 0.458 716 K N 1.506 121.957 120.400 0.084 0.000 2.057 716 K HA -0.143 4.176 4.320 -0.001 0.000 0.206 716 K C 1.903 178.612 176.600 0.180 0.000 1.050 716 K CA 1.184 57.552 56.287 0.136 0.000 0.935 716 K CB 0.170 32.795 32.500 0.208 0.000 0.715 716 K HN -0.088 nan 8.250 nan 0.000 0.439 717 K N 0.441 120.944 120.400 0.171 0.000 2.001 717 K HA -0.186 4.134 4.320 -0.001 0.000 0.214 717 K C 2.101 178.809 176.600 0.181 0.000 1.050 717 K CA 2.090 58.471 56.287 0.156 0.000 0.934 717 K CB -0.233 32.344 32.500 0.128 0.000 0.718 717 K HN 0.164 nan 8.250 nan 0.000 0.443 718 R N 1.108 121.708 120.500 0.167 0.000 2.170 718 R HA -0.170 4.169 4.340 -0.001 0.000 0.242 718 R C 2.261 178.706 176.300 0.241 0.000 1.145 718 R CA 1.418 57.633 56.100 0.192 0.000 0.984 718 R CB -0.235 30.148 30.300 0.139 0.000 0.869 718 R HN 0.186 nan 8.270 nan 0.000 0.455 719 K N 1.583 122.107 120.400 0.208 0.000 1.995 719 K HA -0.024 4.296 4.320 -0.001 0.000 0.207 719 K C 2.086 178.934 176.600 0.412 0.000 1.041 719 K CA 1.044 57.466 56.287 0.224 0.000 0.942 719 K CB -0.001 32.525 32.500 0.042 0.000 0.731 719 K HN 0.231 nan 8.250 nan 0.000 0.439 720 I N -0.969 119.813 120.570 0.353 0.000 3.176 720 I HA -0.060 4.110 4.170 -0.001 0.000 0.275 720 I C 1.993 178.373 176.117 0.438 0.000 1.298 720 I CA 0.868 62.436 61.300 0.445 0.000 1.445 720 I CB -0.024 38.177 38.000 0.335 0.000 1.075 720 I HN 0.102 nan 8.210 nan 0.000 0.482 721 S N 2.261 118.194 115.700 0.389 0.000 2.341 721 S HA 0.001 4.471 4.470 -0.001 0.000 0.216 721 S C 2.017 176.897 174.600 0.465 0.000 1.034 721 S CA 0.875 59.346 58.200 0.452 0.000 0.964 721 S CB -0.376 63.053 63.200 0.383 0.000 0.882 721 S HN 0.516 nan 8.310 nan 0.000 0.469 722 I N 0.876 121.697 120.570 0.417 0.000 2.300 722 I HA -0.184 3.986 4.170 -0.001 0.000 0.252 722 I C 2.198 178.447 176.117 0.221 0.000 1.119 722 I CA 1.599 63.109 61.300 0.350 0.000 1.384 722 I CB -0.441 37.828 38.000 0.450 0.000 1.062 722 I HN 0.355 nan 8.210 nan 0.000 0.426 723 F N 1.796 121.816 119.950 0.118 0.000 2.163 723 F HA -0.084 4.442 4.527 -0.001 0.000 0.297 723 F C 2.636 178.471 175.800 0.059 0.000 1.094 723 F CA 1.315 59.303 58.000 -0.020 0.000 1.290 723 F CB -0.243 38.893 39.000 0.228 0.000 1.017 723 F HN -0.150 nan 8.300 nan 0.000 0.483 724 R N 0.441 121.023 120.500 0.136 0.000 2.105 724 R HA -0.098 4.241 4.340 -0.001 0.000 0.239 724 R C 2.467 178.670 176.300 -0.162 0.000 1.135 724 R CA 1.205 57.316 56.100 0.017 0.000 0.967 724 R CB -1.762 28.709 30.300 0.286 0.000 0.861 724 R HN 0.476 nan 8.270 nan 0.000 0.442 725 G N 1.266 109.965 108.800 -0.170 0.000 2.404 725 G HA2 -0.173 3.786 3.960 -0.001 0.000 0.215 725 G HA3 -0.173 3.786 3.960 -0.001 0.000 0.215 725 G C 1.595 176.365 174.900 -0.215 0.000 1.174 725 G CA 0.350 45.280 45.100 -0.283 0.000 0.780 725 G HN 0.212 nan 8.290 nan 0.000 0.537 726 I N 0.706 121.140 120.570 -0.227 0.000 2.394 726 I HA -0.153 4.016 4.170 -0.001 0.000 0.251 726 I C 2.832 178.567 176.117 -0.636 0.000 1.136 726 I CA 1.040 62.112 61.300 -0.380 0.000 1.425 726 I CB -0.205 37.449 38.000 -0.578 0.000 1.079 726 I HN 0.224 nan 8.210 nan 0.000 0.425 727 Q N 2.139 121.527 119.800 -0.687 0.000 2.124 727 Q HA -0.205 4.134 4.340 -0.001 0.000 0.202 727 Q C 2.148 177.938 176.000 -0.350 0.000 0.977 727 Q CA 2.294 57.722 55.803 -0.625 0.000 0.850 727 Q CB -0.062 28.275 28.738 -0.669 0.000 0.901 727 Q HN 0.511 nan 8.270 nan 0.000 0.429 728 A N -0.416 122.233 122.820 -0.286 0.000 2.021 728 A HA -0.099 4.221 4.320 -0.001 0.000 0.216 728 A C 1.753 179.227 177.584 -0.184 0.000 1.163 728 A CA 0.559 52.469 52.037 -0.212 0.000 0.676 728 A CB -0.820 18.047 19.000 -0.223 0.000 0.818 728 A HN 0.478 nan 8.150 nan 0.000 0.453 729 Y N 0.561 120.643 120.300 -0.364 0.000 2.538 729 Y HA -0.179 4.371 4.550 -0.001 0.000 0.287 729 Y C 1.482 177.205 175.900 -0.294 0.000 1.157 729 Y CA 1.561 59.446 58.100 -0.359 0.000 1.338 729 Y CB -0.182 37.985 38.460 -0.488 0.000 0.970 729 Y HN 0.562 nan 8.280 nan 0.000 0.564 730 N N -1.323 117.333 118.700 -0.073 0.000 2.036 730 N HA -0.044 4.695 4.740 -0.001 0.000 0.224 730 N C 1.164 176.632 175.510 -0.070 0.000 1.381 730 N CA 0.579 53.595 53.050 -0.056 0.000 0.746 730 N CB 0.203 38.653 38.487 -0.062 0.000 1.213 730 N HN 0.364 nan 8.380 nan 0.000 0.524 731 E N 0.772 120.911 120.200 -0.102 0.000 2.136 731 E HA -0.207 4.142 4.350 -0.001 0.000 0.208 731 E C 0.862 177.433 176.600 -0.049 0.000 1.035 731 E CA 1.641 57.993 56.400 -0.080 0.000 0.838 731 E CB -0.057 29.583 29.700 -0.099 0.000 0.748 731 E HN 0.532 nan 8.360 nan 0.000 0.459 732 I N -0.253 120.285 120.570 -0.055 0.000 4.032 732 I HA 0.037 4.207 4.170 -0.001 0.000 0.366 732 I C 1.584 177.685 176.117 -0.027 0.000 1.207 732 I CA -0.147 61.134 61.300 -0.033 0.000 1.105 732 I CB 0.380 38.354 38.000 -0.043 0.000 2.309 732 I HN 0.026 nan 8.210 nan 0.000 0.757 733 E N 2.350 122.527 120.200 -0.039 0.000 2.051 733 E HA -0.227 4.122 4.350 -0.001 0.000 0.192 733 E C 1.674 178.297 176.600 0.039 0.000 0.991 733 E CA 1.364 57.754 56.400 -0.016 0.000 0.799 733 E CB 0.058 29.731 29.700 -0.045 0.000 0.748 733 E HN 0.435 nan 8.360 nan 0.000 0.449 734 N N 1.000 119.719 118.700 0.033 0.000 2.666 734 N HA -0.113 4.627 4.740 -0.001 0.000 0.194 734 N C 0.930 176.471 175.510 0.053 0.000 1.220 734 N CA 0.145 53.223 53.050 0.046 0.000 0.928 734 N CB 0.123 38.634 38.487 0.040 0.000 0.997 734 N HN 0.085 nan 8.380 nan 0.000 0.447 735 V N 1.513 121.464 119.914 0.061 0.000 3.515 735 V HA -0.026 4.094 4.120 -0.001 0.000 0.298 735 V C 1.699 177.849 176.094 0.093 0.000 1.206 735 V CA 0.180 62.522 62.300 0.069 0.000 1.253 735 V CB -0.773 31.092 31.823 0.070 0.000 1.035 735 V HN 0.267 nan 8.190 nan 0.000 0.428 736 L N -0.018 121.256 121.223 0.085 0.000 1.948 736 L HA -0.078 4.261 4.340 -0.001 0.000 0.212 736 L C 2.317 179.219 176.870 0.054 0.000 1.074 736 L CA 1.468 56.356 54.840 0.081 0.000 0.753 736 L CB -0.581 41.516 42.059 0.065 0.000 0.888 736 L HN 0.137 nan 8.230 nan 0.000 0.432 737 K N 0.113 120.537 120.400 0.040 0.000 2.522 737 K HA 0.019 4.338 4.320 -0.001 0.000 0.194 737 K C 1.857 178.471 176.600 0.024 0.000 1.026 737 K CA 0.182 56.485 56.287 0.027 0.000 1.119 737 K CB -0.031 32.483 32.500 0.023 0.000 0.856 737 K HN 0.207 nan 8.250 nan 0.000 0.513 738 S N 0.825 116.544 115.700 0.032 0.000 2.429 738 S HA -0.226 4.243 4.470 -0.001 0.000 0.263 738 S C 0.831 175.439 174.600 0.013 0.000 1.084 738 S CA 1.695 59.910 58.200 0.025 0.000 1.284 738 S CB 0.240 63.459 63.200 0.032 0.000 1.192 738 S HN 0.419 nan 8.310 nan 0.000 0.436 739 K N -1.397 119.007 120.400 0.006 0.000 2.152 739 K HA 0.323 4.643 4.320 -0.001 0.000 0.257 739 K C -1.353 175.241 176.600 -0.010 0.000 0.961 739 K CA -0.733 55.552 56.287 -0.004 0.000 0.816 739 K CB 0.444 32.937 32.500 -0.012 0.000 1.501 739 K HN 0.003 nan 8.250 nan 0.000 0.417 740 Q N 2.439 122.228 119.800 -0.018 0.000 2.613 740 Q HA 0.173 4.512 4.340 -0.001 0.000 0.228 740 Q C -1.083 174.892 176.000 -0.043 0.000 1.318 740 Q CA 0.429 56.218 55.803 -0.023 0.000 0.907 740 Q CB -0.901 27.824 28.738 -0.022 0.000 1.593 740 Q HN 0.302 nan 8.270 nan 0.000 0.559 741 I N 2.862 123.409 120.570 -0.039 0.000 2.337 741 I HA 0.251 4.421 4.170 -0.001 0.000 0.291 741 I C 0.548 176.629 176.117 -0.060 0.000 1.046 741 I CA -0.927 60.331 61.300 -0.070 0.000 1.324 741 I CB 0.769 38.752 38.000 -0.028 0.000 1.409 741 I HN 0.546 nan 8.210 nan 0.000 0.494 742 A N 8.695 131.458 122.820 -0.094 0.000 2.615 742 A HA -0.029 4.291 4.320 -0.001 0.000 0.240 742 A C -1.445 176.158 177.584 0.032 0.000 1.003 742 A CA -0.453 51.580 52.037 -0.007 0.000 0.778 742 A CB -0.490 18.547 19.000 0.062 0.000 0.907 742 A HN 0.619 nan 8.150 nan 0.000 0.507 743 P HA -0.163 nan 4.420 nan 0.000 0.217 743 P C 1.229 178.522 177.300 -0.013 0.000 1.148 743 P CA 1.229 64.328 63.100 -0.002 0.000 0.828 743 P CB 0.273 31.970 31.700 -0.004 0.000 0.783 744 E N -2.051 118.154 120.200 0.009 0.000 2.274 744 E HA -0.115 4.235 4.350 -0.001 0.000 0.194 744 E C 1.686 178.175 176.600 -0.184 0.000 0.996 744 E CA 0.951 57.318 56.400 -0.055 0.000 0.840 744 E CB -0.438 29.227 29.700 -0.057 0.000 0.772 744 E HN 0.382 nan 8.360 nan 0.000 0.491 745 Y N 0.878 120.966 120.300 -0.352 0.000 2.206 745 Y HA -0.043 4.506 4.550 -0.001 0.000 0.292 745 Y C 2.489 177.731 175.900 -1.097 0.000 1.123 745 Y CA 1.276 58.856 58.100 -0.866 0.000 1.142 745 Y CB -0.131 37.960 38.460 -0.616 0.000 1.006 745 Y HN -0.068 nan 8.280 nan 0.000 0.518 746 K N 0.482 120.696 120.400 -0.311 0.000 1.973 746 K HA -0.235 4.084 4.320 -0.001 0.000 0.212 746 K C 2.095 178.648 176.600 -0.080 0.000 1.047 746 K CA 1.540 57.737 56.287 -0.150 0.000 0.937 746 K CB -0.500 31.979 32.500 -0.036 0.000 0.721 746 K HN 0.173 nan 8.250 nan 0.000 0.440 747 N N -0.233 118.442 118.700 -0.042 0.000 2.314 747 N HA -0.247 4.492 4.740 -0.001 0.000 0.191 747 N C 1.604 177.170 175.510 0.093 0.000 1.007 747 N CA 1.507 54.566 53.050 0.015 0.000 0.883 747 N CB -0.071 38.416 38.487 -0.001 0.000 0.969 747 N HN 0.378 nan 8.380 nan 0.000 0.441 748 Y N 0.037 120.302 120.300 -0.058 0.000 2.239 748 Y HA 0.146 4.695 4.550 -0.001 0.000 0.293 748 Y C 1.932 177.985 175.900 0.256 0.000 1.126 748 Y CA 0.994 59.155 58.100 0.101 0.000 1.128 748 Y CB -0.845 37.616 38.460 0.002 0.000 1.066 748 Y HN -0.040 nan 8.280 nan 0.000 0.516 749 F N 0.022 119.942 119.950 -0.050 0.000 2.494 749 F HA -0.218 4.308 4.527 -0.001 0.000 0.298 749 F C 2.365 178.053 175.800 -0.185 0.000 1.106 749 F CA 0.491 58.399 58.000 -0.153 0.000 1.452 749 F CB -0.021 38.998 39.000 0.032 0.000 1.085 749 F HN 0.260 nan 8.300 nan 0.000 0.569 750 Q N 0.180 120.002 119.800 0.038 0.000 2.159 750 Q HA -0.148 4.192 4.340 -0.001 0.000 0.194 750 Q C 2.061 178.022 176.000 -0.065 0.000 0.968 750 Q CA 1.056 56.851 55.803 -0.013 0.000 0.837 750 Q CB -0.822 27.929 28.738 0.023 0.000 0.920 750 Q HN 0.453 nan 8.270 nan 0.000 0.485 751 Y N 1.850 122.062 120.300 -0.146 0.000 2.081 751 Y HA -0.274 4.275 4.550 -0.001 0.000 0.280 751 Y C 2.195 177.952 175.900 -0.238 0.000 1.163 751 Y CA 1.930 59.938 58.100 -0.153 0.000 1.135 751 Y CB -0.840 37.562 38.460 -0.097 0.000 0.970 751 Y HN 0.178 nan 8.280 nan 0.000 0.498 752 L N 0.785 121.630 121.223 -0.629 0.000 2.064 752 L HA -0.369 3.970 4.340 -0.001 0.000 0.216 752 L C 2.721 179.259 176.870 -0.555 0.000 1.077 752 L CA 2.592 57.001 54.840 -0.717 0.000 0.766 752 L CB -0.640 41.019 42.059 -0.667 0.000 0.890 752 L HN 0.435 nan 8.230 nan 0.000 0.435 753 K N 0.040 120.170 120.400 -0.449 0.000 2.009 753 K HA -0.259 4.060 4.320 -0.001 0.000 0.210 753 K C 1.733 178.092 176.600 -0.401 0.000 1.049 753 K CA 2.089 58.090 56.287 -0.476 0.000 0.929 753 K CB -0.381 31.864 32.500 -0.425 0.000 0.714 753 K HN 0.505 nan 8.250 nan 0.000 0.440 754 E N 0.174 120.181 120.200 -0.322 0.000 2.208 754 E HA -0.252 4.097 4.350 -0.001 0.000 0.202 754 E C 2.250 178.682 176.600 -0.280 0.000 1.014 754 E CA 1.341 57.603 56.400 -0.231 0.000 0.819 754 E CB -0.104 29.520 29.700 -0.126 0.000 0.735 754 E HN 0.380 nan 8.360 nan 0.000 0.469 755 R N 0.362 120.611 120.500 -0.418 0.000 2.051 755 R HA 0.007 4.347 4.340 -0.001 0.000 0.225 755 R C 2.596 178.734 176.300 -0.270 0.000 1.155 755 R CA 0.976 56.868 56.100 -0.347 0.000 0.945 755 R CB -0.400 29.646 30.300 -0.425 0.000 0.840 755 R HN 0.147 nan 8.270 nan 0.000 0.432 756 I N 1.079 121.463 120.570 -0.311 0.000 2.290 756 I HA -0.352 3.817 4.170 -0.001 0.000 0.253 756 I C 2.094 178.132 176.117 -0.132 0.000 1.112 756 I CA 1.535 62.684 61.300 -0.253 0.000 1.377 756 I CB -0.848 36.946 38.000 -0.345 0.000 1.060 756 I HN 0.270 nan 8.210 nan 0.000 0.428 757 T N 1.052 115.510 114.554 -0.160 0.000 2.595 757 T HA -0.154 4.195 4.350 -0.001 0.000 0.264 757 T C 1.722 176.138 174.700 -0.472 0.000 1.058 757 T CA 1.812 63.738 62.100 -0.291 0.000 1.166 757 T CB -0.402 68.381 68.868 -0.141 0.000 0.863 757 T HN 0.385 nan 8.240 nan 0.000 0.415 758 N N 1.176 119.716 118.700 -0.267 0.000 2.080 758 N HA -0.131 4.609 4.740 -0.001 0.000 0.189 758 N C 2.077 177.491 175.510 -0.160 0.000 1.036 758 N CA 1.122 54.053 53.050 -0.199 0.000 0.846 758 N CB -0.610 37.803 38.487 -0.123 0.000 1.015 758 N HN 0.514 nan 8.380 nan 0.000 0.423 759 Q N 1.050 120.773 119.800 -0.128 0.000 2.156 759 Q HA -0.172 4.167 4.340 -0.001 0.000 0.211 759 Q C 1.820 177.801 176.000 -0.031 0.000 0.995 759 Q CA 1.861 57.630 55.803 -0.057 0.000 0.877 759 Q CB 0.101 28.796 28.738 -0.073 0.000 0.920 759 Q HN 0.146 nan 8.270 nan 0.000 0.416 760 V N 0.123 119.977 119.914 -0.099 0.000 2.407 760 V HA -0.196 3.924 4.120 -0.001 0.000 0.245 760 V C 2.266 178.293 176.094 -0.112 0.000 1.041 760 V CA 1.760 64.033 62.300 -0.046 0.000 1.040 760 V CB -0.616 31.214 31.823 0.012 0.000 0.671 760 V HN 0.375 nan 8.190 nan 0.000 0.455 761 Q N 0.203 119.825 119.800 -0.296 0.000 2.152 761 Q HA -0.243 4.096 4.340 -0.001 0.000 0.206 761 Q C 1.980 177.940 176.000 -0.066 0.000 0.985 761 Q CA 1.993 57.662 55.803 -0.223 0.000 0.863 761 Q CB -0.652 27.926 28.738 -0.267 0.000 0.904 761 Q HN 0.537 nan 8.270 nan 0.000 0.422 762 L N -0.473 120.723 121.223 -0.045 0.000 2.012 762 L HA -0.155 4.185 4.340 -0.001 0.000 0.210 762 L C 1.918 178.832 176.870 0.074 0.000 1.073 762 L CA 1.771 56.611 54.840 0.000 0.000 0.748 762 L CB -0.549 41.505 42.059 -0.009 0.000 0.891 762 L HN 0.377 nan 8.230 nan 0.000 0.431 763 L N -1.592 119.697 121.223 0.110 0.000 2.027 763 L HA -0.222 4.118 4.340 -0.001 0.000 0.206 763 L C 2.517 179.498 176.870 0.185 0.000 1.074 763 L CA 1.276 56.234 54.840 0.197 0.000 0.745 763 L CB -0.729 41.448 42.059 0.197 0.000 0.898 763 L HN 0.287 nan 8.230 nan 0.000 0.433 764 L N -0.159 121.142 121.223 0.131 0.000 1.943 764 L HA -0.221 4.119 4.340 -0.001 0.000 0.215 764 L C 2.876 179.809 176.870 0.105 0.000 1.074 764 L CA 2.194 57.105 54.840 0.118 0.000 0.759 764 L CB -1.165 40.952 42.059 0.096 0.000 0.888 764 L HN 0.439 nan 8.230 nan 0.000 0.433 765 T N -4.034 110.565 114.554 0.076 0.000 2.918 765 T HA -0.309 4.041 4.350 -0.001 0.000 0.271 765 T C 1.615 176.390 174.700 0.126 0.000 1.104 765 T CA 1.632 63.774 62.100 0.071 0.000 1.114 765 T CB -0.851 68.035 68.868 0.031 0.000 0.855 765 T HN 0.499 nan 8.240 nan 0.000 0.518 766 H N 0.944 120.031 119.070 0.029 0.000 2.251 766 H HA -0.033 4.522 4.556 -0.001 0.000 0.294 766 H C 0.867 176.214 175.328 0.031 0.000 1.078 766 H CA 1.310 57.377 56.048 0.032 0.000 1.246 766 H CB 0.172 29.960 29.762 0.044 0.000 1.358 766 H HN 0.379 nan 8.280 nan 0.000 0.488 767 Q N 0.405 120.274 119.800 0.115 0.000 2.709 767 Q HA 0.246 4.586 4.340 -0.001 0.000 0.232 767 Q C -1.603 174.420 176.000 0.039 0.000 0.856 767 Q CA -0.575 55.246 55.803 0.029 0.000 0.788 767 Q CB 1.344 30.038 28.738 -0.074 0.000 1.386 767 Q HN 0.185 nan 8.270 nan 0.000 0.453 774 K N 2.280 122.872 120.400 0.319 0.000 2.442 774 K HA -0.083 4.237 4.320 -0.001 0.000 0.200 774 K C 1.615 178.322 176.600 0.179 0.000 1.045 774 K CA 0.999 57.412 56.287 0.211 0.000 0.937 774 K CB -0.654 31.932 32.500 0.143 0.000 0.757 774 K HN 0.281 nan 8.250 nan 0.000 0.474 775 L N -0.678 120.657 121.223 0.187 0.000 2.021 775 L HA -0.151 4.188 4.340 -0.001 0.000 0.215 775 L C 0.638 177.592 176.870 0.140 0.000 1.074 775 L CA 1.509 56.437 54.840 0.146 0.000 0.760 775 L CB -0.348 41.798 42.059 0.146 0.000 0.889 775 L HN 0.281 nan 8.230 nan 0.000 0.433 776 L N -2.316 119.013 121.223 0.177 0.000 3.007 776 L HA -0.011 4.329 4.340 -0.001 0.000 0.237 776 L C -0.531 176.445 176.870 0.177 0.000 0.965 776 L CA -0.414 54.509 54.840 0.138 0.000 1.116 776 L CB 0.826 42.945 42.059 0.100 0.000 1.491 776 L HN -0.070 nan 8.230 nan 0.000 0.565 777 Y N 1.571 121.892 120.300 0.036 0.000 2.467 777 Y HA 0.246 4.796 4.550 -0.001 0.000 0.250 777 Y C 1.495 177.371 175.900 -0.041 0.000 1.155 777 Y CA 0.240 58.308 58.100 -0.052 0.000 1.249 777 Y CB 0.391 38.766 38.460 -0.142 0.000 1.146 777 Y HN 0.373 nan 8.280 nan 0.000 0.524 778 K N -0.020 120.320 120.400 -0.101 0.000 2.228 778 K HA -0.071 4.248 4.320 -0.001 0.000 0.202 778 K C 1.478 177.994 176.600 -0.139 0.000 1.051 778 K CA 0.997 57.204 56.287 -0.133 0.000 0.960 778 K CB 0.036 32.517 32.500 -0.031 0.000 0.743 778 K HN 0.459 nan 8.250 nan 0.000 0.458 779 Q N 0.497 120.246 119.800 -0.086 0.000 2.541 779 Q HA -0.009 4.330 4.340 -0.001 0.000 0.215 779 Q C -0.049 175.896 176.000 -0.091 0.000 0.977 779 Q CA 0.543 56.314 55.803 -0.052 0.000 0.934 779 Q CB -0.041 28.706 28.738 0.014 0.000 0.988 779 Q HN 0.279 nan 8.270 nan 0.000 0.521 780 L N 1.541 122.644 121.223 -0.200 0.000 2.298 780 L HA 0.340 4.680 4.340 -0.001 0.000 0.284 780 L C -0.107 176.624 176.870 -0.233 0.000 1.013 780 L CA -0.550 54.166 54.840 -0.207 0.000 0.824 780 L CB 1.124 43.102 42.059 -0.135 0.000 1.221 780 L HN -0.022 nan 8.230 nan 0.000 0.418 781 N N 4.139 122.712 118.700 -0.213 0.000 2.851 781 N HA 0.217 4.957 4.740 -0.001 0.000 0.248 781 N C -1.223 174.200 175.510 -0.144 0.000 1.221 781 N CA -0.451 52.518 53.050 -0.136 0.000 0.847 781 N CB 0.477 38.894 38.487 -0.117 0.000 1.150 781 N HN 0.274 nan 8.380 nan 0.000 0.507 782 F N 1.558 121.439 119.950 -0.114 0.000 2.468 782 F HA 0.178 4.704 4.527 -0.001 0.000 0.356 782 F C 1.795 177.577 175.800 -0.030 0.000 1.167 782 F CA 0.129 58.098 58.000 -0.051 0.000 1.135 782 F CB 0.951 39.910 39.000 -0.068 0.000 1.197 782 F HN 0.358 nan 8.300 nan 0.000 0.569 783 T N -1.991 112.608 114.554 0.074 0.000 3.074 783 T HA 0.156 4.505 4.350 -0.001 0.000 0.258 783 T C 0.213 174.941 174.700 0.047 0.000 0.891 783 T CA -0.313 61.821 62.100 0.056 0.000 0.867 783 T CB -0.028 68.852 68.868 0.020 0.000 1.261 783 T HN 0.256 nan 8.240 nan 0.000 0.537 784 E N 3.183 123.401 120.200 0.030 0.000 2.302 784 E HA 0.527 4.876 4.350 -0.001 0.000 0.255 784 E C -0.466 176.180 176.600 0.076 0.000 1.099 784 E CA -1.049 55.371 56.400 0.034 0.000 0.929 784 E CB -0.144 29.558 29.700 0.004 0.000 1.203 784 E HN 0.456 nan 8.360 nan 0.000 0.459 785 N N -0.067 118.678 118.700 0.075 0.000 2.518 785 N HA 0.006 4.745 4.740 -0.001 0.000 0.266 785 N C 0.152 175.761 175.510 0.164 0.000 1.196 785 N CA -0.218 52.895 53.050 0.105 0.000 0.947 785 N CB 0.387 38.918 38.487 0.073 0.000 1.098 785 N HN 0.578 nan 8.380 nan 0.000 0.450 786 E N 0.093 120.443 120.200 0.250 0.000 2.136 786 E HA -0.384 3.966 4.350 -0.001 0.000 0.208 786 E C 1.295 178.111 176.600 0.360 0.000 1.035 786 E CA 2.167 58.864 56.400 0.495 0.000 0.838 786 E CB -0.321 29.675 29.700 0.493 0.000 0.748 786 E HN 0.842 nan 8.360 nan 0.000 0.459 787 T N -0.066 114.582 114.554 0.157 0.000 2.869 787 T HA -0.230 4.119 4.350 -0.001 0.000 0.270 787 T C 1.420 176.196 174.700 0.128 0.000 1.082 787 T CA 2.005 64.146 62.100 0.068 0.000 1.123 787 T CB -0.229 68.638 68.868 -0.002 0.000 0.856 787 T HN 0.185 nan 8.240 nan 0.000 0.499 788 D N 0.468 120.932 120.400 0.108 0.000 2.087 788 D HA -0.051 4.588 4.640 -0.001 0.000 0.201 788 D C 2.058 178.378 176.300 0.034 0.000 0.980 788 D CA 1.188 55.223 54.000 0.058 0.000 0.849 788 D CB -0.374 40.443 40.800 0.028 0.000 1.001 788 D HN 0.398 nan 8.370 nan 0.000 0.452 789 N N -1.045 117.652 118.700 -0.004 0.000 2.459 789 N HA -0.135 4.605 4.740 -0.001 0.000 0.181 789 N C 1.392 176.870 175.510 -0.053 0.000 1.046 789 N CA 0.225 53.220 53.050 -0.092 0.000 0.904 789 N CB -0.404 37.893 38.487 -0.317 0.000 0.964 789 N HN 0.161 nan 8.380 nan 0.000 0.444 790 F N 1.856 121.690 119.950 -0.193 0.000 2.176 790 F HA -0.292 4.234 4.527 -0.001 0.000 0.301 790 F C 1.959 177.636 175.800 -0.205 0.000 1.071 790 F CA 2.082 59.868 58.000 -0.356 0.000 1.289 790 F CB -0.206 38.645 39.000 -0.248 0.000 1.028 790 F HN 0.395 nan 8.300 nan 0.000 0.494 791 E N -0.980 119.119 120.200 -0.169 0.000 2.045 791 E HA -0.079 4.271 4.350 -0.001 0.000 0.190 791 E C 2.099 178.572 176.600 -0.211 0.000 0.968 791 E CA 1.313 57.577 56.400 -0.227 0.000 0.813 791 E CB -1.044 28.603 29.700 -0.090 0.000 0.780 791 E HN 0.211 nan 8.360 nan 0.000 0.455 792 V N 1.371 121.209 119.914 -0.126 0.000 2.324 792 V HA -0.284 3.836 4.120 -0.001 0.000 0.250 792 V C 2.327 178.372 176.094 -0.081 0.000 1.060 792 V CA 2.177 64.418 62.300 -0.099 0.000 1.042 792 V CB -0.886 30.886 31.823 -0.085 0.000 0.650 792 V HN 0.313 nan 8.190 nan 0.000 0.450 793 F N 1.194 121.017 119.950 -0.212 0.000 2.113 793 F HA -0.180 4.346 4.527 -0.001 0.000 0.297 793 F C 2.435 178.133 175.800 -0.170 0.000 1.103 793 F CA 2.126 60.031 58.000 -0.159 0.000 1.248 793 F CB -0.732 38.190 39.000 -0.131 0.000 0.999 793 F HN 0.136 nan 8.300 nan 0.000 0.475 794 Q N 0.180 119.498 119.800 -0.804 0.000 2.515 794 Q HA -0.168 4.171 4.340 -0.001 0.000 0.215 794 Q C 1.274 176.972 176.000 -0.503 0.000 0.983 794 Q CA 1.444 56.740 55.803 -0.845 0.000 0.905 794 Q CB -0.076 28.236 28.738 -0.709 0.000 0.961 794 Q HN 0.508 nan 8.270 nan 0.000 0.503 795 K N -1.208 118.981 120.400 -0.351 0.000 2.373 795 K HA 0.110 4.430 4.320 -0.001 0.000 0.200 795 K C 1.161 177.675 176.600 -0.142 0.000 1.054 795 K CA -0.262 55.900 56.287 -0.209 0.000 1.065 795 K CB 0.728 33.135 32.500 -0.154 0.000 0.886 795 K HN 0.110 nan 8.250 nan 0.000 0.546 796 I N 2.257 122.749 120.570 -0.130 0.000 2.193 796 I HA -0.192 3.977 4.170 -0.001 0.000 0.240 796 I C 2.431 178.554 176.117 0.010 0.000 1.084 796 I CA 1.339 62.637 61.300 -0.004 0.000 1.365 796 I CB -0.946 37.144 38.000 0.151 0.000 1.064 796 I HN 0.152 nan 8.210 nan 0.000 0.410 797 I N -0.737 119.825 120.570 -0.014 0.000 2.502 797 I HA -0.192 3.978 4.170 -0.001 0.000 0.258 797 I C 0.622 176.734 176.117 -0.009 0.000 1.172 797 I CA 1.210 62.526 61.300 0.027 0.000 1.430 797 I CB -0.553 37.443 38.000 -0.006 0.000 1.086 797 I HN 0.120 nan 8.210 nan 0.000 0.440 798 D N 0.000 120.368 120.400 -0.053 0.000 6.856 798 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 798 D CA 0.000 53.971 54.000 -0.047 0.000 0.868 798 D CB 0.000 40.753 40.800 -0.078 0.000 0.688 798 D HN 0.000 nan 8.370 nan 0.000 0.683