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 3b6w_1_C DATA FIRST_RESID 393 DATA SEQUENCE KTVVVTTILE SPYVMMKKNH EMLEGNERYE GYCVDLAAEI AKHCGFKYKL DATA SEQUENCE TIVGDGKYGA RDADTKIWNG MVGELVYGKA DIAIAPLTIT LVREEVIDFS DATA SEQUENCE KPFMSLGISI MIKKXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXGTP IESAEDLSKQ DATA SEQUENCE TEIAYGTLDS GSTKEFFRRS KIAVFDKMWT YMRSAEPSVF VRTSAEGVAR DATA SEQUENCE VRKSKGKYAY LLESTMNEYI EQRKPcDTMK VGGNLDSKGY GIATPKGSSL DATA SEQUENCE GNAVNLAVLK LNEQGLLDKL KNKWWYDKGE c 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 393 K HA 0.000 nan 4.320 nan 0.000 0.191 393 K C 0.000 176.617 176.600 0.028 0.000 0.988 393 K CA 0.000 56.296 56.287 0.014 0.000 0.838 393 K CB 0.000 32.516 32.500 0.027 0.000 1.064 394 T N 1.926 116.500 114.554 0.032 0.000 2.853 394 T HA 0.365 4.715 4.350 -0.000 0.000 0.298 394 T C 0.478 175.196 174.700 0.030 0.000 0.978 394 T CA 0.044 62.178 62.100 0.056 0.000 1.152 394 T CB 1.071 69.963 68.868 0.040 0.000 0.914 394 T HN 0.256 nan 8.240 nan 0.000 0.539 395 V N 5.205 125.150 119.914 0.051 0.000 2.488 395 V HA 0.119 4.239 4.120 -0.000 0.000 0.277 395 V C 0.470 176.585 176.094 0.034 0.000 1.046 395 V CA -0.525 61.741 62.300 -0.057 0.000 0.986 395 V CB 1.101 32.727 31.823 -0.330 0.000 0.989 395 V HN 0.657 nan 8.190 nan 0.000 0.475 396 V N 6.692 126.597 119.914 -0.014 0.000 2.408 396 V HA 0.217 4.336 4.120 -0.000 0.000 0.267 396 V C 0.143 176.236 176.094 -0.001 0.000 1.047 396 V CA -0.279 62.026 62.300 0.009 0.000 0.937 396 V CB 1.316 33.133 31.823 -0.010 0.000 0.999 396 V HN 0.611 nan 8.190 nan 0.000 0.472 397 V N 4.364 124.303 119.914 0.042 0.000 2.370 397 V HA 0.331 4.451 4.120 -0.000 0.000 0.279 397 V C 0.481 176.559 176.094 -0.028 0.000 1.029 397 V CA -0.224 62.084 62.300 0.014 0.000 0.870 397 V CB 1.687 33.553 31.823 0.072 0.000 0.984 397 V HN 0.896 nan 8.190 nan 0.000 0.451 398 T N 3.924 118.444 114.554 -0.056 0.000 2.799 398 T HA 0.581 4.931 4.350 -0.000 0.000 0.286 398 T C -0.170 174.468 174.700 -0.104 0.000 0.973 398 T CA 0.123 62.177 62.100 -0.078 0.000 1.035 398 T CB 1.145 69.971 68.868 -0.071 0.000 0.932 398 T HN 0.948 nan 8.240 nan 0.000 0.469 399 T N 3.493 117.962 114.554 -0.142 0.000 2.681 399 T HA 0.709 5.059 4.350 -0.000 0.000 0.296 399 T C -1.693 172.882 174.700 -0.208 0.000 1.157 399 T CA -0.662 61.335 62.100 -0.171 0.000 1.025 399 T CB 1.161 69.924 68.868 -0.175 0.000 1.441 399 T HN 0.662 nan 8.240 nan 0.000 0.504 400 I N 1.195 121.630 120.570 -0.226 0.000 2.686 400 I HA 0.543 4.713 4.170 -0.000 0.000 0.295 400 I C -1.207 174.805 176.117 -0.175 0.000 1.114 400 I CA -1.208 59.945 61.300 -0.245 0.000 1.038 400 I CB 1.756 39.505 38.000 -0.418 0.000 1.238 400 I HN 0.576 nan 8.210 nan 0.000 0.420 401 L N 6.209 127.353 121.223 -0.132 0.000 2.454 401 L HA 0.326 4.665 4.340 -0.000 0.000 0.284 401 L C -0.639 176.208 176.870 -0.038 0.000 1.139 401 L CA 0.291 55.087 54.840 -0.073 0.000 0.911 401 L CB -0.202 41.832 42.059 -0.042 0.000 1.262 401 L HN 0.491 nan 8.230 nan 0.000 0.453 402 E N 1.891 122.086 120.200 -0.009 0.000 2.281 402 E HA 0.290 4.640 4.350 -0.000 0.000 0.266 402 E C -1.048 175.581 176.600 0.049 0.000 0.893 402 E CA -0.343 56.096 56.400 0.065 0.000 0.798 402 E CB 1.500 31.275 29.700 0.125 0.000 1.245 402 E HN 0.319 nan 8.360 nan 0.000 0.410 403 S N 5.468 121.120 115.700 -0.080 0.000 2.565 403 S HA 0.269 4.739 4.470 -0.000 0.000 0.276 403 S C -1.888 172.194 174.600 -0.863 0.000 1.326 403 S CA -0.875 57.113 58.200 -0.353 0.000 1.045 403 S CB 0.946 64.023 63.200 -0.206 0.000 0.918 403 S HN 0.511 nan 8.310 nan 0.000 0.505 404 P HA 0.198 nan 4.420 nan 0.000 0.259 404 P C -0.095 176.695 177.300 -0.851 0.000 1.530 404 P CA -0.028 62.455 63.100 -1.028 0.000 1.022 404 P CB -0.065 30.956 31.700 -1.132 0.000 1.514 405 Y N 0.006 120.051 120.300 -0.425 0.000 2.153 405 Y HA 0.016 4.566 4.550 -0.000 0.000 0.289 405 Y C 1.368 177.092 175.900 -0.294 0.000 1.127 405 Y CA 0.922 58.872 58.100 -0.251 0.000 1.131 405 Y CB -0.261 38.126 38.460 -0.121 0.000 0.995 405 Y HN -0.257 nan 8.280 nan 0.000 0.505 406 V N 1.265 121.123 119.914 -0.092 0.000 2.612 406 V HA 0.382 4.502 4.120 -0.000 0.000 0.301 406 V C -0.667 175.370 176.094 -0.094 0.000 1.059 406 V CA -0.994 61.230 62.300 -0.126 0.000 0.886 406 V CB 1.766 33.506 31.823 -0.139 0.000 1.007 406 V HN 0.087 nan 8.190 nan 0.000 0.426 407 M N 4.129 123.690 119.600 -0.064 0.000 2.484 407 M HA 0.605 5.084 4.480 -0.000 0.000 0.289 407 M C -0.940 175.386 176.300 0.043 0.000 1.206 407 M CA -0.808 54.479 55.300 -0.021 0.000 0.892 407 M CB 2.531 35.100 32.600 -0.050 0.000 1.712 407 M HN 0.484 nan 8.290 nan 0.000 0.462 408 M N 2.578 122.167 119.600 -0.018 0.000 2.217 408 M HA 0.200 4.680 4.480 -0.000 0.000 0.352 408 M C -0.090 176.201 176.300 -0.015 0.000 1.376 408 M CA 0.554 55.771 55.300 -0.138 0.000 1.107 408 M CB 0.234 32.532 32.600 -0.503 0.000 1.723 408 M HN 0.344 nan 8.290 nan 0.000 0.461 409 K N 2.936 123.354 120.400 0.030 0.000 2.380 409 K HA 0.046 4.366 4.320 -0.000 0.000 0.267 409 K C 1.441 178.132 176.600 0.153 0.000 0.990 409 K CA 0.442 56.788 56.287 0.099 0.000 0.946 409 K CB 0.296 32.847 32.500 0.085 0.000 0.937 409 K HN 0.750 nan 8.250 nan 0.000 0.491 410 K N 1.412 121.884 120.400 0.120 0.000 2.049 410 K HA -0.298 4.022 4.320 -0.000 0.000 0.219 410 K C 1.671 178.317 176.600 0.075 0.000 1.056 410 K CA 2.776 59.122 56.287 0.099 0.000 0.946 410 K CB -1.928 30.612 32.500 0.066 0.000 0.723 410 K HN 0.859 nan 8.250 nan 0.000 0.453 411 N N 1.088 119.816 118.700 0.046 0.000 2.376 411 N HA 0.283 5.023 4.740 -0.000 0.000 0.249 411 N C 1.235 176.709 175.510 -0.061 0.000 1.140 411 N CA 0.751 53.789 53.050 -0.020 0.000 0.870 411 N CB -0.812 37.667 38.487 -0.013 0.000 1.124 411 N HN 0.951 nan 8.380 nan 0.000 0.505 412 H N -1.419 117.624 119.070 -0.044 0.000 2.422 412 H HA -0.076 4.480 4.556 -0.000 0.000 0.298 412 H C 1.445 176.723 175.328 -0.084 0.000 1.098 412 H CA 1.888 57.884 56.048 -0.087 0.000 1.315 412 H CB 0.063 29.754 29.762 -0.119 0.000 1.382 412 H HN 0.543 nan 8.280 nan 0.000 0.523 413 E N 0.014 119.850 120.200 -0.606 0.000 2.160 413 E HA -0.120 4.230 4.350 -0.000 0.000 0.195 413 E C 1.389 177.894 176.600 -0.159 0.000 0.991 413 E CA 1.415 57.599 56.400 -0.361 0.000 0.810 413 E CB -0.078 29.401 29.700 -0.368 0.000 0.742 413 E HN 0.460 nan 8.360 nan 0.000 0.466 414 M N -0.201 119.319 119.600 -0.134 0.000 2.561 414 M HA 0.173 4.653 4.480 -0.000 0.000 0.238 414 M C -0.210 176.059 176.300 -0.053 0.000 1.131 414 M CA 0.483 55.737 55.300 -0.076 0.000 1.046 414 M CB 0.326 32.889 32.600 -0.062 0.000 1.532 414 M HN -0.069 nan 8.290 nan 0.000 0.497 415 L N -1.184 120.008 121.223 -0.053 0.000 2.304 415 L HA 0.820 5.159 4.340 -0.000 0.000 0.268 415 L C 0.329 177.171 176.870 -0.047 0.000 1.010 415 L CA -0.825 53.990 54.840 -0.042 0.000 0.813 415 L CB 1.372 43.409 42.059 -0.037 0.000 1.315 415 L HN 0.004 nan 8.230 nan 0.000 0.445 416 E N -0.338 119.835 120.200 -0.045 0.000 2.288 416 E HA 0.658 5.008 4.350 -0.000 0.000 0.268 416 E C 0.145 176.720 176.600 -0.042 0.000 0.885 416 E CA -0.331 56.045 56.400 -0.039 0.000 0.767 416 E CB 1.519 31.204 29.700 -0.025 0.000 1.220 416 E HN 1.095 nan 8.360 nan 0.000 0.427 417 G N 1.388 110.174 108.800 -0.024 0.000 2.566 417 G HA2 -0.334 3.625 3.960 -0.000 0.000 0.280 417 G HA3 -0.334 3.625 3.960 -0.000 0.000 0.280 417 G C 0.906 175.833 174.900 0.045 0.000 1.225 417 G CA 0.584 45.691 45.100 0.011 0.000 0.966 417 G HN 0.903 nan 8.290 nan 0.000 0.560 418 N N 1.284 120.017 118.700 0.056 0.000 2.289 418 N HA -0.038 4.702 4.740 -0.000 0.000 0.184 418 N C 1.904 177.488 175.510 0.123 0.000 1.016 418 N CA 1.442 54.581 53.050 0.149 0.000 0.872 418 N CB -0.228 38.271 38.487 0.020 0.000 0.973 418 N HN 0.578 nan 8.380 nan 0.000 0.433 419 E N 0.753 120.966 120.200 0.020 0.000 2.338 419 E HA -0.075 4.275 4.350 -0.000 0.000 0.197 419 E C 1.632 178.195 176.600 -0.062 0.000 1.007 419 E CA 0.282 56.683 56.400 0.001 0.000 0.849 419 E CB -0.064 29.632 29.700 -0.007 0.000 0.774 419 E HN 0.422 nan 8.360 nan 0.000 0.506 420 R N -0.425 119.942 120.500 -0.221 0.000 2.189 420 R HA -0.079 4.261 4.340 -0.000 0.000 0.223 420 R C 0.234 176.279 176.300 -0.426 0.000 1.092 420 R CA 0.773 56.628 56.100 -0.408 0.000 0.989 420 R CB 0.036 29.863 30.300 -0.789 0.000 0.876 420 R HN 0.104 nan 8.270 nan 0.000 0.457 421 Y N 0.404 120.717 120.300 0.022 0.000 2.487 421 Y HA 0.282 4.832 4.550 -0.000 0.000 0.337 421 Y C 0.104 176.009 175.900 0.008 0.000 1.076 421 Y CA -1.393 56.702 58.100 -0.008 0.000 1.115 421 Y CB 1.296 39.743 38.460 -0.021 0.000 1.235 421 Y HN 0.009 nan 8.280 nan 0.000 0.468 422 E N 0.330 120.611 120.200 0.135 0.000 2.393 422 E HA 0.873 5.223 4.350 -0.000 0.000 0.273 422 E C -0.651 175.786 176.600 -0.273 0.000 0.918 422 E CA -1.281 55.151 56.400 0.054 0.000 0.773 422 E CB 2.750 32.574 29.700 0.206 0.000 1.275 422 E HN 0.871 nan 8.360 nan 0.000 0.451 423 G N 0.032 108.413 108.800 -0.699 0.000 2.369 423 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.307 423 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.307 423 G C -0.608 173.532 174.900 -1.267 0.000 1.327 423 G CA -0.333 43.815 45.100 -1.587 0.000 0.963 423 G HN 0.599 nan 8.290 nan 0.000 0.590 424 Y N -0.051 119.369 120.300 -1.467 0.000 2.114 424 Y HA -0.177 4.373 4.550 -0.000 0.000 0.282 424 Y C 2.984 178.779 175.900 -0.175 0.000 1.165 424 Y CA 3.180 60.956 58.100 -0.540 0.000 1.148 424 Y CB -0.438 37.958 38.460 -0.107 0.000 0.972 424 Y HN 0.551 nan 8.280 nan 0.000 0.504 425 C N -1.147 118.213 119.300 0.100 0.000 2.446 425 C HA -0.070 4.390 4.460 -0.000 0.000 0.279 425 C C 2.763 177.693 174.990 -0.101 0.000 1.366 425 C CA 0.739 59.772 59.018 0.024 0.000 1.763 425 C CB -1.154 26.630 27.740 0.074 0.000 1.929 425 C HN 0.501 nan 8.230 nan 0.000 0.509 426 V N 1.383 121.230 119.914 -0.111 0.000 2.295 426 V HA -0.209 3.911 4.120 -0.000 0.000 0.246 426 V C 2.144 178.226 176.094 -0.020 0.000 1.049 426 V CA 2.246 64.522 62.300 -0.040 0.000 1.024 426 V CB -0.687 31.131 31.823 -0.007 0.000 0.648 426 V HN 0.442 nan 8.190 nan 0.000 0.447 427 D N -0.072 120.307 120.400 -0.035 0.000 2.097 427 D HA -0.150 4.489 4.640 -0.000 0.000 0.195 427 D C 1.968 178.196 176.300 -0.119 0.000 0.989 427 D CA 1.174 55.171 54.000 -0.006 0.000 0.827 427 D CB -0.394 40.466 40.800 0.100 0.000 0.966 427 D HN 0.322 nan 8.370 nan 0.000 0.456 428 L N 0.973 122.053 121.223 -0.239 0.000 2.046 428 L HA -0.096 4.244 4.340 -0.000 0.000 0.208 428 L C 2.124 178.849 176.870 -0.242 0.000 1.077 428 L CA 1.807 56.474 54.840 -0.288 0.000 0.747 428 L CB -0.870 40.948 42.059 -0.402 0.000 0.896 428 L HN -0.013 nan 8.230 nan 0.000 0.432 429 A N -0.473 122.208 122.820 -0.233 0.000 1.908 429 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 429 A C 2.461 179.780 177.584 -0.442 0.000 1.181 429 A CA 2.084 53.921 52.037 -0.334 0.000 0.627 429 A CB -1.235 17.586 19.000 -0.299 0.000 0.818 429 A HN 0.589 nan 8.150 nan 0.000 0.445 430 A N -0.564 122.130 122.820 -0.210 0.000 1.933 430 A HA -0.140 4.179 4.320 -0.000 0.000 0.218 430 A C 1.963 179.463 177.584 -0.141 0.000 1.175 430 A CA 1.630 53.617 52.037 -0.083 0.000 0.628 430 A CB -0.384 18.657 19.000 0.069 0.000 0.814 430 A HN 0.518 nan 8.150 nan 0.000 0.444 431 E N -0.091 120.026 120.200 -0.140 0.000 2.072 431 E HA -0.097 4.253 4.350 -0.000 0.000 0.190 431 E C 2.023 178.537 176.600 -0.144 0.000 0.982 431 E CA 0.951 57.284 56.400 -0.113 0.000 0.803 431 E CB -0.349 29.294 29.700 -0.095 0.000 0.755 431 E HN 0.729 nan 8.360 nan 0.000 0.453 432 I N 1.315 121.762 120.570 -0.206 0.000 2.179 432 I HA -0.245 3.925 4.170 -0.000 0.000 0.242 432 I C 2.569 178.452 176.117 -0.389 0.000 1.088 432 I CA 1.090 62.275 61.300 -0.193 0.000 1.357 432 I CB -0.379 37.543 38.000 -0.131 0.000 1.051 432 I HN -0.006 nan 8.210 nan 0.000 0.409 433 A N 1.108 123.509 122.820 -0.698 0.000 1.933 433 A HA -0.250 4.070 4.320 -0.000 0.000 0.218 433 A C 2.614 179.812 177.584 -0.644 0.000 1.175 433 A CA 2.486 53.765 52.037 -1.263 0.000 0.628 433 A CB -0.889 17.540 19.000 -0.952 0.000 0.814 433 A HN 0.389 nan 8.150 nan 0.000 0.444 434 K N -0.739 119.477 120.400 -0.306 0.000 2.026 434 K HA -0.209 4.111 4.320 -0.000 0.000 0.208 434 K C 2.094 178.622 176.600 -0.121 0.000 1.048 434 K CA 1.797 57.993 56.287 -0.151 0.000 0.929 434 K CB -1.270 31.186 32.500 -0.073 0.000 0.713 434 K HN 0.800 nan 8.250 nan 0.000 0.439 435 H N -0.433 118.533 119.070 -0.173 0.000 2.353 435 H HA -0.059 4.497 4.556 -0.000 0.000 0.300 435 H C 1.720 176.995 175.328 -0.089 0.000 1.090 435 H CA 1.941 57.925 56.048 -0.106 0.000 1.327 435 H CB -0.197 29.516 29.762 -0.080 0.000 1.383 435 H HN 0.499 nan 8.280 nan 0.000 0.508 436 C N 0.035 119.311 119.300 -0.040 0.000 2.594 436 C HA 0.274 4.733 4.460 -0.000 0.000 0.265 436 C C 1.448 176.450 174.990 0.021 0.000 1.351 436 C CA 0.606 59.657 59.018 0.054 0.000 1.744 436 C CB -0.525 27.389 27.740 0.290 0.000 1.890 436 C HN 0.833 nan 8.230 nan 0.000 0.551 437 G N 1.763 110.495 108.800 -0.114 0.000 2.289 437 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.280 437 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.280 437 G C -0.362 174.589 174.900 0.084 0.000 1.089 437 G CA 0.393 45.469 45.100 -0.039 0.000 0.939 437 G HN 0.732 nan 8.290 nan 0.000 0.499 438 F N -1.668 118.315 119.950 0.056 0.000 2.593 438 F HA 0.906 5.432 4.527 -0.000 0.000 0.320 438 F C -0.132 175.759 175.800 0.153 0.000 1.060 438 F CA -2.358 55.691 58.000 0.081 0.000 0.940 438 F CB 1.251 40.291 39.000 0.066 0.000 1.268 438 F HN -0.074 nan 8.300 nan 0.000 0.475 439 K N 1.782 122.427 120.400 0.408 0.000 2.098 439 K HA 0.405 4.725 4.320 -0.000 0.000 0.261 439 K C -1.242 175.652 176.600 0.490 0.000 0.987 439 K CA -0.397 56.086 56.287 0.326 0.000 0.916 439 K CB 1.681 34.262 32.500 0.135 0.000 1.039 439 K HN 0.934 nan 8.250 nan 0.000 0.455 440 Y N -1.661 118.763 120.300 0.208 0.000 2.638 440 Y HA 0.596 5.146 4.550 -0.000 0.000 0.335 440 Y C -1.142 174.819 175.900 0.102 0.000 1.155 440 Y CA -1.532 56.678 58.100 0.184 0.000 1.046 440 Y CB 1.231 39.877 38.460 0.309 0.000 1.303 440 Y HN 0.321 nan 8.280 nan 0.000 0.460 441 K N 2.578 123.053 120.400 0.126 0.000 2.535 441 K HA 0.526 4.846 4.320 -0.000 0.000 0.253 441 K C -1.953 174.724 176.600 0.129 0.000 0.953 441 K CA -0.608 55.705 56.287 0.043 0.000 0.863 441 K CB 0.865 33.384 32.500 0.031 0.000 1.111 441 K HN 0.870 nan 8.250 nan 0.000 0.431 442 L N 3.727 125.028 121.223 0.129 0.000 2.367 442 L HA 0.384 4.724 4.340 -0.000 0.000 0.275 442 L C -0.188 176.676 176.870 -0.010 0.000 1.129 442 L CA -0.073 54.805 54.840 0.062 0.000 0.839 442 L CB 1.155 43.219 42.059 0.008 0.000 1.133 442 L HN 0.660 nan 8.230 nan 0.000 0.453 443 T N 3.627 118.137 114.554 -0.072 0.000 2.881 443 T HA 0.480 4.830 4.350 -0.000 0.000 0.290 443 T C -0.232 174.386 174.700 -0.137 0.000 1.000 443 T CA -0.561 61.500 62.100 -0.064 0.000 0.978 443 T CB 1.914 70.771 68.868 -0.018 0.000 0.997 443 T HN 0.142 nan 8.240 nan 0.000 0.443 444 I N 2.855 123.349 120.570 -0.127 0.000 2.416 444 I HA 0.171 4.340 4.170 -0.000 0.000 0.288 444 I C 0.956 177.023 176.117 -0.084 0.000 1.051 444 I CA -0.851 60.366 61.300 -0.137 0.000 1.375 444 I CB 0.920 38.861 38.000 -0.098 0.000 1.407 444 I HN 0.419 nan 8.210 nan 0.000 0.516 445 V N 7.858 127.710 119.914 -0.104 0.000 2.625 445 V HA -0.006 4.114 4.120 -0.000 0.000 0.305 445 V C 1.660 177.724 176.094 -0.050 0.000 1.055 445 V CA 0.971 63.225 62.300 -0.077 0.000 1.209 445 V CB 0.873 32.633 31.823 -0.105 0.000 0.877 445 V HN 1.043 nan 8.190 nan 0.000 0.489 446 G N 5.067 113.852 108.800 -0.024 0.000 2.469 446 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.219 446 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.219 446 G C 0.915 175.810 174.900 -0.009 0.000 1.150 446 G CA 0.984 46.078 45.100 -0.010 0.000 0.763 446 G HN 1.017 nan 8.290 nan 0.000 0.561 447 D N -0.904 119.491 120.400 -0.007 0.000 2.349 447 D HA 0.220 4.860 4.640 -0.000 0.000 0.214 447 D C 1.669 177.962 176.300 -0.013 0.000 1.063 447 D CA 0.516 54.516 54.000 -0.001 0.000 0.847 447 D CB -0.630 40.180 40.800 0.017 0.000 0.933 447 D HN 0.518 nan 8.370 nan 0.000 0.513 448 G N 0.469 109.244 108.800 -0.043 0.000 2.203 448 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.263 448 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.263 448 G C 0.071 174.913 174.900 -0.096 0.000 1.012 448 G CA 0.441 45.496 45.100 -0.075 0.000 0.749 448 G HN 0.437 nan 8.290 nan 0.000 0.512 449 K N -1.543 118.807 120.400 -0.084 0.000 2.221 449 K HA 0.547 4.867 4.320 -0.000 0.000 0.243 449 K C 0.564 177.095 176.600 -0.116 0.000 0.968 449 K CA -0.964 55.305 56.287 -0.029 0.000 0.846 449 K CB 1.295 33.834 32.500 0.065 0.000 1.141 449 K HN 0.030 nan 8.250 nan 0.000 0.434 450 Y N 0.400 120.731 120.300 0.051 0.000 2.153 450 Y HA 0.055 4.604 4.550 -0.000 0.000 0.289 450 Y C 1.202 177.162 175.900 0.099 0.000 1.119 450 Y CA 1.277 59.409 58.100 0.053 0.000 1.116 450 Y CB 0.468 38.958 38.460 0.051 0.000 1.004 450 Y HN 0.838 nan 8.280 nan 0.000 0.501 451 G N -0.630 108.356 108.800 0.311 0.000 1.956 451 G HA2 0.468 4.428 3.960 -0.000 0.000 0.189 451 G HA3 0.468 4.428 3.960 -0.000 0.000 0.189 451 G C -1.693 173.467 174.900 0.434 0.000 1.568 451 G CA -0.411 44.898 45.100 0.349 0.000 1.002 451 G HN 0.414 nan 8.290 nan 0.000 0.653 452 A N 2.491 125.510 122.820 0.332 0.000 2.454 452 A HA 0.952 5.272 4.320 -0.000 0.000 0.302 452 A C -0.110 177.303 177.584 -0.284 0.000 1.079 452 A CA -0.874 51.222 52.037 0.099 0.000 0.731 452 A CB 1.801 20.827 19.000 0.044 0.000 1.299 452 A HN 0.995 nan 8.150 nan 0.000 0.413 453 R N 0.995 120.998 120.500 -0.828 0.000 2.312 453 R HA 0.347 4.687 4.340 -0.000 0.000 0.311 453 R C -1.089 174.929 176.300 -0.470 0.000 1.004 453 R CA -0.389 55.069 56.100 -1.070 0.000 0.902 453 R CB 0.763 30.084 30.300 -1.632 0.000 1.073 453 R HN 0.820 nan 8.270 nan 0.000 0.457 454 D N 3.138 123.352 120.400 -0.309 0.000 2.383 454 D HA 0.092 4.732 4.640 -0.000 0.000 0.252 454 D C 0.933 177.136 176.300 -0.162 0.000 1.166 454 D CA 0.287 54.185 54.000 -0.170 0.000 0.879 454 D CB 1.475 42.215 40.800 -0.101 0.000 1.164 454 D HN 0.599 nan 8.370 nan 0.000 0.462 455 A N 3.938 126.684 122.820 -0.123 0.000 2.019 455 A HA -0.173 4.146 4.320 -0.000 0.000 0.219 455 A C 1.615 179.157 177.584 -0.069 0.000 1.164 455 A CA 1.385 53.364 52.037 -0.096 0.000 0.644 455 A CB -0.206 18.752 19.000 -0.070 0.000 0.805 455 A HN 0.684 nan 8.150 nan 0.000 0.449 456 D N -0.770 119.595 120.400 -0.059 0.000 2.214 456 D HA -0.070 4.569 4.640 -0.000 0.000 0.217 456 D C 2.312 178.589 176.300 -0.038 0.000 0.973 456 D CA 2.195 56.170 54.000 -0.041 0.000 0.880 456 D CB -0.923 39.858 40.800 -0.033 0.000 1.031 456 D HN 0.557 nan 8.370 nan 0.000 0.468 457 T N -1.954 112.574 114.554 -0.043 0.000 3.055 457 T HA 0.080 4.430 4.350 -0.000 0.000 0.265 457 T C 1.480 176.164 174.700 -0.028 0.000 1.111 457 T CA 2.176 64.256 62.100 -0.032 0.000 1.118 457 T CB -0.321 68.528 68.868 -0.032 0.000 0.909 457 T HN 0.322 nan 8.240 nan 0.000 0.501 458 K N 0.143 120.506 120.400 -0.061 0.000 3.407 458 K HA -0.153 4.167 4.320 -0.000 0.000 0.312 458 K C 0.280 176.844 176.600 -0.059 0.000 1.302 458 K CA 1.426 57.666 56.287 -0.078 0.000 0.931 458 K CB -2.912 29.582 32.500 -0.010 0.000 1.257 458 K HN 0.781 nan 8.250 nan 0.000 0.454 459 I N 0.104 120.653 120.570 -0.035 0.000 2.441 459 I HA 0.380 4.550 4.170 -0.000 0.000 0.287 459 I C 0.817 176.963 176.117 0.048 0.000 1.049 459 I CA -0.797 60.561 61.300 0.098 0.000 1.381 459 I CB 0.817 38.842 38.000 0.043 0.000 1.409 459 I HN 0.364 nan 8.210 nan 0.000 0.523 460 W N 6.728 128.196 121.300 0.279 0.000 2.287 460 W HA 0.158 4.817 4.660 -0.000 0.000 0.313 460 W C 0.576 177.221 176.519 0.210 0.000 1.267 460 W CA -0.226 57.226 57.345 0.179 0.000 1.201 460 W CB 0.394 29.884 29.460 0.050 0.000 1.196 460 W HN 0.523 nan 8.180 nan 0.000 0.536 461 N N 1.934 120.829 118.700 0.325 0.000 2.566 461 N HA 0.757 5.497 4.740 -0.000 0.000 0.299 461 N C 0.707 176.353 175.510 0.226 0.000 1.277 461 N CA 0.144 53.333 53.050 0.232 0.000 0.965 461 N CB -0.194 38.370 38.487 0.129 0.000 1.142 461 N HN 0.676 nan 8.380 nan 0.000 0.596 462 G N -0.779 108.103 108.800 0.136 0.000 2.601 462 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.261 462 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.261 462 G C 0.663 175.596 174.900 0.054 0.000 1.289 462 G CA 0.581 45.728 45.100 0.078 0.000 0.920 462 G HN 0.663 nan 8.290 nan 0.000 0.571 463 M N -0.521 119.080 119.600 0.003 0.000 2.175 463 M HA -0.079 4.401 4.480 -0.000 0.000 0.264 463 M C 2.781 179.062 176.300 -0.031 0.000 1.063 463 M CA 1.914 57.196 55.300 -0.030 0.000 1.119 463 M CB -0.499 32.064 32.600 -0.062 0.000 1.377 463 M HN 0.379 nan 8.290 nan 0.000 0.415 464 V N 0.323 120.236 119.914 -0.002 0.000 2.287 464 V HA -0.213 3.907 4.120 -0.000 0.000 0.248 464 V C 2.599 178.613 176.094 -0.134 0.000 1.053 464 V CA 2.230 64.461 62.300 -0.115 0.000 1.027 464 V CB -1.760 29.994 31.823 -0.116 0.000 0.646 464 V HN 0.627 nan 8.190 nan 0.000 0.447 465 G N -0.314 108.533 108.800 0.078 0.000 2.440 465 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.218 465 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.218 465 G C 1.442 176.405 174.900 0.104 0.000 1.154 465 G CA 0.862 46.060 45.100 0.164 0.000 0.767 465 G HN 0.561 nan 8.290 nan 0.000 0.552 466 E N 0.320 120.560 120.200 0.068 0.000 2.118 466 E HA -0.090 4.260 4.350 -0.000 0.000 0.195 466 E C 2.642 179.220 176.600 -0.037 0.000 0.992 466 E CA 0.644 57.068 56.400 0.039 0.000 0.804 466 E CB -0.230 29.474 29.700 0.007 0.000 0.741 466 E HN 0.447 nan 8.360 nan 0.000 0.458 467 L N 0.541 121.694 121.223 -0.117 0.000 2.005 467 L HA -0.159 4.181 4.340 -0.000 0.000 0.207 467 L C 2.638 179.365 176.870 -0.238 0.000 1.072 467 L CA 0.782 55.515 54.840 -0.178 0.000 0.744 467 L CB -0.586 41.332 42.059 -0.235 0.000 0.895 467 L HN -0.016 nan 8.230 nan 0.000 0.433 468 V N -1.005 118.683 119.914 -0.377 0.000 2.332 468 V HA -0.304 3.815 4.120 -0.000 0.000 0.248 468 V C 1.854 177.643 176.094 -0.508 0.000 1.055 468 V CA 1.809 63.770 62.300 -0.565 0.000 1.038 468 V CB -0.676 30.623 31.823 -0.873 0.000 0.651 468 V HN 0.372 nan 8.190 nan 0.000 0.450 469 Y N 0.115 120.394 120.300 -0.035 0.000 2.461 469 Y HA 0.468 5.017 4.550 -0.000 0.000 0.277 469 Y C 1.837 177.723 175.900 -0.023 0.000 1.182 469 Y CA 0.070 58.163 58.100 -0.012 0.000 1.276 469 Y CB -0.190 38.278 38.460 0.013 0.000 1.087 469 Y HN 0.305 nan 8.280 nan 0.000 0.519 470 G N -0.041 108.777 108.800 0.030 0.000 2.143 470 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.249 470 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.249 470 G C 1.287 176.194 174.900 0.012 0.000 0.981 470 G CA 0.381 45.486 45.100 0.009 0.000 0.665 470 G HN 0.246 nan 8.290 nan 0.000 0.528 471 K N -0.230 120.185 120.400 0.025 0.000 2.361 471 K HA 0.560 4.880 4.320 -0.000 0.000 0.196 471 K C 1.087 177.683 176.600 -0.008 0.000 1.039 471 K CA 1.170 57.468 56.287 0.019 0.000 1.001 471 K CB 0.545 33.069 32.500 0.042 0.000 0.795 471 K HN 1.166 nan 8.250 nan 0.000 0.495 472 A N 0.627 123.430 122.820 -0.029 0.000 2.539 472 A HA 0.434 4.754 4.320 -0.000 0.000 0.296 472 A C -0.522 177.018 177.584 -0.074 0.000 1.073 472 A CA -0.642 51.366 52.037 -0.047 0.000 0.700 472 A CB 1.214 20.184 19.000 -0.049 0.000 1.296 472 A HN -0.085 nan 8.150 nan 0.000 0.405 473 D N -0.014 120.334 120.400 -0.087 0.000 2.327 473 D HA 0.203 4.843 4.640 -0.000 0.000 0.205 473 D C 0.072 176.289 176.300 -0.138 0.000 0.989 473 D CA 1.202 55.130 54.000 -0.119 0.000 0.873 473 D CB 0.772 41.486 40.800 -0.144 0.000 0.955 473 D HN 0.474 nan 8.370 nan 0.000 0.515 474 I N -0.206 120.292 120.570 -0.121 0.000 2.787 474 I HA 0.412 4.582 4.170 -0.000 0.000 0.294 474 I C -2.023 174.041 176.117 -0.088 0.000 1.365 474 I CA -0.790 60.442 61.300 -0.114 0.000 1.029 474 I CB 2.104 40.031 38.000 -0.122 0.000 1.313 474 I HN -0.207 nan 8.210 nan 0.000 0.431 475 A N 7.948 130.719 122.820 -0.081 0.000 2.287 475 A HA 0.788 5.108 4.320 -0.000 0.000 0.317 475 A C -1.005 176.563 177.584 -0.025 0.000 1.220 475 A CA -0.422 51.579 52.037 -0.059 0.000 0.835 475 A CB 0.625 19.590 19.000 -0.059 0.000 1.180 475 A HN 0.567 nan 8.150 nan 0.000 0.500 476 I N 2.602 123.143 120.570 -0.048 0.000 2.464 476 I HA 0.597 4.767 4.170 -0.000 0.000 0.277 476 I C 0.233 176.313 176.117 -0.061 0.000 1.040 476 I CA 0.082 61.342 61.300 -0.067 0.000 1.153 476 I CB 1.139 39.066 38.000 -0.122 0.000 1.274 476 I HN 0.774 nan 8.210 nan 0.000 0.469 477 A N 7.446 130.275 122.820 0.014 0.000 2.586 477 A HA 0.716 5.036 4.320 -0.000 0.000 0.290 477 A C -2.817 174.757 177.584 -0.017 0.000 1.086 477 A CA -1.012 51.004 52.037 -0.035 0.000 0.665 477 A CB 1.423 20.374 19.000 -0.083 0.000 1.279 477 A HN 0.338 nan 8.150 nan 0.000 0.423 478 P HA 0.272 nan 4.420 nan 0.000 0.235 478 P C -0.850 175.990 177.300 -0.767 0.000 1.765 478 P CA 0.216 62.536 63.100 -1.300 0.000 1.034 478 P CB -0.354 30.185 31.700 -1.935 0.000 1.984 479 L N 2.391 123.498 121.223 -0.193 0.000 2.262 479 L HA 0.367 4.706 4.340 -0.000 0.000 0.288 479 L C -0.045 176.930 176.870 0.175 0.000 1.035 479 L CA -0.062 54.864 54.840 0.143 0.000 0.820 479 L CB 0.883 43.120 42.059 0.298 0.000 1.204 479 L HN -0.062 nan 8.230 nan 0.000 0.424 480 T N 6.332 120.963 114.554 0.129 0.000 2.870 480 T HA 0.314 4.664 4.350 -0.000 0.000 0.300 480 T C 0.625 175.203 174.700 -0.203 0.000 0.989 480 T CA 0.114 62.231 62.100 0.029 0.000 1.139 480 T CB 0.049 68.910 68.868 -0.011 0.000 0.920 480 T HN 0.423 nan 8.240 nan 0.000 0.537 481 I N 4.717 124.999 120.570 -0.479 0.000 2.483 481 I HA 0.145 4.315 4.170 -0.000 0.000 0.291 481 I C 1.197 177.087 176.117 -0.378 0.000 1.112 481 I CA -0.135 60.651 61.300 -0.856 0.000 1.350 481 I CB -0.263 37.243 38.000 -0.823 0.000 1.419 481 I HN 0.686 nan 8.210 nan 0.000 0.523 482 T N 2.525 116.963 114.554 -0.194 0.000 2.924 482 T HA 0.338 4.688 4.350 -0.000 0.000 0.291 482 T C 0.684 175.404 174.700 0.035 0.000 1.045 482 T CA -0.915 61.160 62.100 -0.043 0.000 1.015 482 T CB 2.082 70.971 68.868 0.035 0.000 1.103 482 T HN 0.352 nan 8.240 nan 0.000 0.496 483 L N 2.629 123.872 121.223 0.035 0.000 1.990 483 L HA -0.097 4.243 4.340 -0.000 0.000 0.213 483 L C 2.702 179.640 176.870 0.113 0.000 1.072 483 L CA 2.755 57.631 54.840 0.060 0.000 0.755 483 L CB -1.084 40.999 42.059 0.039 0.000 0.889 483 L HN 0.799 nan 8.230 nan 0.000 0.432 484 V N -2.378 117.626 119.914 0.150 0.000 2.490 484 V HA -0.233 3.887 4.120 -0.000 0.000 0.250 484 V C 2.561 178.825 176.094 0.283 0.000 1.061 484 V CA 1.935 64.381 62.300 0.244 0.000 1.064 484 V CB -0.996 30.996 31.823 0.282 0.000 0.670 484 V HN 0.511 nan 8.190 nan 0.000 0.461 485 R N 0.293 120.936 120.500 0.239 0.000 2.073 485 R HA -0.066 4.273 4.340 -0.000 0.000 0.229 485 R C 2.420 178.778 176.300 0.097 0.000 1.120 485 R CA 1.457 57.628 56.100 0.118 0.000 0.967 485 R CB -0.397 30.095 30.300 0.320 0.000 0.862 485 R HN 0.589 nan 8.270 nan 0.000 0.436 486 E N 1.543 121.902 120.200 0.265 0.000 2.160 486 E HA -0.200 4.150 4.350 -0.000 0.000 0.195 486 E C 1.326 177.956 176.600 0.050 0.000 0.991 486 E CA 1.437 57.970 56.400 0.222 0.000 0.810 486 E CB 0.035 29.854 29.700 0.199 0.000 0.742 486 E HN 0.318 nan 8.360 nan 0.000 0.466 487 E N -0.813 119.410 120.200 0.038 0.000 2.268 487 E HA -0.123 4.227 4.350 -0.000 0.000 0.195 487 E C 1.768 178.331 176.600 -0.062 0.000 0.995 487 E CA 1.320 57.728 56.400 0.013 0.000 0.836 487 E CB 0.209 29.950 29.700 0.068 0.000 0.763 487 E HN 0.409 nan 8.360 nan 0.000 0.491 488 V N -1.849 117.958 119.914 -0.179 0.000 3.612 488 V HA 0.269 4.389 4.120 -0.000 0.000 0.268 488 V C 0.714 176.582 176.094 -0.376 0.000 1.365 488 V CA -0.304 61.805 62.300 -0.317 0.000 1.044 488 V CB -0.159 31.318 31.823 -0.577 0.000 0.820 488 V HN 0.118 nan 8.190 nan 0.000 0.444 489 I N -2.548 117.793 120.570 -0.381 0.000 3.174 489 I HA 0.743 4.913 4.170 -0.000 0.000 0.313 489 I C -1.542 174.358 176.117 -0.362 0.000 1.155 489 I CA -0.815 60.238 61.300 -0.413 0.000 0.977 489 I CB 2.161 39.827 38.000 -0.557 0.000 1.248 489 I HN -0.182 nan 8.210 nan 0.000 0.453 490 D N 1.862 122.061 120.400 -0.334 0.000 2.175 490 D HA 0.577 5.217 4.640 -0.000 0.000 0.248 490 D C -1.306 174.808 176.300 -0.310 0.000 1.047 490 D CA 0.364 54.236 54.000 -0.213 0.000 0.883 490 D CB 1.655 42.379 40.800 -0.126 0.000 1.180 490 D HN 0.292 nan 8.370 nan 0.000 0.438 491 F N 0.393 120.327 119.950 -0.025 0.000 2.551 491 F HA 0.239 4.765 4.527 -0.000 0.000 0.316 491 F C 0.899 176.709 175.800 0.017 0.000 1.089 491 F CA -0.910 57.091 58.000 0.002 0.000 0.915 491 F CB 1.466 40.467 39.000 0.003 0.000 1.186 491 F HN 0.148 nan 8.300 nan 0.000 0.456 492 S N 2.465 118.327 115.700 0.270 0.000 2.580 492 S HA 0.261 4.731 4.470 -0.000 0.000 0.266 492 S C 0.036 174.736 174.600 0.165 0.000 1.354 492 S CA -1.000 57.312 58.200 0.186 0.000 1.008 492 S CB 0.417 63.730 63.200 0.189 0.000 0.898 492 S HN 0.391 nan 8.310 nan 0.000 0.555 493 K N 1.514 121.976 120.400 0.102 0.000 2.440 493 K HA 0.208 4.527 4.320 -0.000 0.000 0.270 493 K C -2.416 174.226 176.600 0.071 0.000 0.980 493 K CA -1.636 54.686 56.287 0.058 0.000 0.953 493 K CB -0.833 31.691 32.500 0.040 0.000 0.925 493 K HN 0.507 nan 8.250 nan 0.000 0.497 494 P HA 0.018 nan 4.420 nan 0.000 0.271 494 P C 0.257 177.574 177.300 0.029 0.000 1.216 494 P CA -0.026 63.032 63.100 -0.069 0.000 0.776 494 P CB 0.110 31.701 31.700 -0.180 0.000 0.881 495 F N 0.750 120.752 119.950 0.087 0.000 2.746 495 F HA 0.473 5.000 4.527 -0.000 0.000 0.297 495 F C 0.539 176.417 175.800 0.129 0.000 1.113 495 F CA -0.179 57.894 58.000 0.123 0.000 1.367 495 F CB 0.187 39.297 39.000 0.184 0.000 1.111 495 F HN 0.119 nan 8.300 nan 0.000 0.590 496 M N 0.393 119.790 119.600 -0.338 0.000 2.413 496 M HA 0.475 4.955 4.480 -0.000 0.000 0.287 496 M C -1.551 174.491 176.300 -0.429 0.000 1.186 496 M CA -0.347 54.796 55.300 -0.262 0.000 0.927 496 M CB 2.147 34.647 32.600 -0.168 0.000 1.715 496 M HN -0.105 nan 8.290 nan 0.000 0.478 497 S N 4.074 119.572 115.700 -0.336 0.000 2.608 497 S HA 0.933 5.403 4.470 -0.000 0.000 0.291 497 S C -1.019 173.340 174.600 -0.402 0.000 1.146 497 S CA -0.814 57.171 58.200 -0.359 0.000 1.043 497 S CB 1.492 64.554 63.200 -0.230 0.000 1.037 497 S HN 0.638 nan 8.310 nan 0.000 0.520 498 L N -1.110 119.866 121.223 -0.411 0.000 2.720 498 L HA 1.068 5.408 4.340 -0.000 0.000 0.261 498 L C -0.511 176.184 176.870 -0.292 0.000 1.046 498 L CA -0.939 53.687 54.840 -0.356 0.000 0.886 498 L CB 1.540 43.314 42.059 -0.476 0.000 1.493 498 L HN 0.767 nan 8.230 nan 0.000 0.407 499 G N 0.219 108.874 108.800 -0.242 0.000 2.677 499 G HA2 0.601 4.561 3.960 -0.000 0.000 0.291 499 G HA3 0.601 4.561 3.960 -0.000 0.000 0.291 499 G C -1.362 173.388 174.900 -0.250 0.000 1.435 499 G CA -0.992 43.950 45.100 -0.262 0.000 0.826 499 G HN 0.716 nan 8.290 nan 0.000 0.491 500 I N 1.502 121.865 120.570 -0.344 0.000 2.692 500 I HA 0.346 4.516 4.170 -0.000 0.000 0.284 500 I C 0.906 176.887 176.117 -0.227 0.000 1.159 500 I CA 0.539 61.650 61.300 -0.315 0.000 1.423 500 I CB 1.106 38.803 38.000 -0.505 0.000 1.380 500 I HN 0.630 nan 8.210 nan 0.000 0.580 501 S N 5.985 121.597 115.700 -0.146 0.000 2.671 501 S HA 0.711 5.181 4.470 -0.000 0.000 0.277 501 S C -0.856 173.699 174.600 -0.075 0.000 1.165 501 S CA -0.980 57.165 58.200 -0.092 0.000 0.822 501 S CB 1.644 64.808 63.200 -0.059 0.000 1.150 501 S HN 0.391 nan 8.310 nan 0.000 0.479 502 I N 1.564 122.107 120.570 -0.045 0.000 2.378 502 I HA 0.420 4.590 4.170 -0.000 0.000 0.291 502 I C -0.395 175.717 176.117 -0.008 0.000 0.992 502 I CA -0.510 60.765 61.300 -0.041 0.000 1.154 502 I CB 1.782 39.756 38.000 -0.043 0.000 1.315 502 I HN 0.672 nan 8.210 nan 0.000 0.448 503 M N 8.550 128.159 119.600 0.015 0.000 2.205 503 M HA 0.625 5.105 4.480 -0.000 0.000 0.344 503 M C -1.098 175.247 176.300 0.075 0.000 1.085 503 M CA -0.513 54.832 55.300 0.075 0.000 1.001 503 M CB 1.263 33.956 32.600 0.155 0.000 1.626 503 M HN 0.613 nan 8.290 nan 0.000 0.442 504 I N 1.062 121.669 120.570 0.063 0.000 2.846 504 I HA 0.641 4.811 4.170 -0.000 0.000 0.307 504 I C -0.883 175.277 176.117 0.071 0.000 1.053 504 I CA -1.234 60.100 61.300 0.057 0.000 1.050 504 I CB 1.686 39.703 38.000 0.028 0.000 1.239 504 I HN 0.584 nan 8.210 nan 0.000 0.439 505 K N 3.406 123.850 120.400 0.073 0.000 2.350 505 K HA 0.232 4.552 4.320 -0.000 0.000 0.279 505 K C -0.170 176.458 176.600 0.046 0.000 1.027 505 K CA 0.035 56.361 56.287 0.064 0.000 0.969 505 K CB 0.632 33.172 32.500 0.067 0.000 0.954 505 K HN 0.600 nan 8.250 nan 0.000 0.474 631 T N 4.459 119.025 114.554 0.020 0.000 2.829 631 T HA 0.378 4.728 4.350 -0.000 0.000 0.293 631 T C -2.030 172.674 174.700 0.007 0.000 0.970 631 T CA -0.210 61.900 62.100 0.017 0.000 1.168 631 T CB 1.567 70.448 68.868 0.022 0.000 0.911 631 T HN 0.096 nan 8.240 nan 0.000 0.535 632 P HA 0.304 nan 4.420 nan 0.000 0.226 632 P C -0.893 176.399 177.300 -0.014 0.000 1.783 632 P CA -0.107 62.991 63.100 -0.004 0.000 0.980 632 P CB -0.244 31.454 31.700 -0.002 0.000 1.967 633 I N 2.056 122.615 120.570 -0.017 0.000 2.571 633 I HA 0.159 4.328 4.170 -0.000 0.000 0.289 633 I C 0.880 176.982 176.117 -0.025 0.000 1.115 633 I CA -0.676 60.605 61.300 -0.033 0.000 1.045 633 I CB 2.394 40.362 38.000 -0.052 0.000 1.238 633 I HN 0.147 nan 8.210 nan 0.000 0.424 634 E N 3.294 123.478 120.200 -0.026 0.000 2.641 634 E HA 0.260 4.609 4.350 -0.000 0.000 0.224 634 E C -0.024 176.568 176.600 -0.014 0.000 0.951 634 E CA -0.263 56.127 56.400 -0.016 0.000 1.102 634 E CB 0.862 30.556 29.700 -0.010 0.000 1.091 634 E HN 0.504 nan 8.360 nan 0.000 0.507 635 S N -0.958 114.728 115.700 -0.023 0.000 2.587 635 S HA 0.626 5.096 4.470 -0.000 0.000 0.269 635 S C 0.776 175.365 174.600 -0.018 0.000 1.154 635 S CA -0.505 57.691 58.200 -0.006 0.000 0.824 635 S CB 1.123 64.326 63.200 0.005 0.000 1.118 635 S HN 0.069 nan 8.310 nan 0.000 0.462 636 A N 0.948 123.794 122.820 0.044 0.000 1.908 636 A HA -0.106 4.214 4.320 -0.000 0.000 0.218 636 A C 1.954 179.558 177.584 0.032 0.000 1.181 636 A CA 2.205 54.293 52.037 0.085 0.000 0.627 636 A CB -1.349 17.875 19.000 0.373 0.000 0.818 636 A HN 1.016 nan 8.150 nan 0.000 0.445 637 E N -0.177 120.044 120.200 0.034 0.000 2.070 637 E HA -0.272 4.077 4.350 -0.000 0.000 0.197 637 E C 1.472 178.048 176.600 -0.040 0.000 1.004 637 E CA 1.618 58.014 56.400 -0.007 0.000 0.805 637 E CB -0.170 29.521 29.700 -0.016 0.000 0.744 637 E HN 0.547 nan 8.360 nan 0.000 0.451 638 D N 0.389 120.759 120.400 -0.049 0.000 2.106 638 D HA -0.204 4.436 4.640 -0.000 0.000 0.191 638 D C 2.097 178.327 176.300 -0.117 0.000 0.997 638 D CA 1.126 55.086 54.000 -0.067 0.000 0.834 638 D CB -0.393 40.372 40.800 -0.059 0.000 0.956 638 D HN 0.250 nan 8.370 nan 0.000 0.448 639 L N 0.853 121.952 121.223 -0.207 0.000 2.013 639 L HA -0.225 4.114 4.340 -0.000 0.000 0.212 639 L C 2.552 179.229 176.870 -0.321 0.000 1.073 639 L CA 1.658 56.248 54.840 -0.416 0.000 0.753 639 L CB -0.642 40.892 42.059 -0.874 0.000 0.890 639 L HN 0.110 nan 8.230 nan 0.000 0.432 640 S N -0.694 114.892 115.700 -0.190 0.000 2.447 640 S HA -0.163 4.307 4.470 -0.000 0.000 0.233 640 S C 1.721 176.316 174.600 -0.009 0.000 1.006 640 S CA 0.791 58.975 58.200 -0.026 0.000 0.957 640 S CB -0.233 62.994 63.200 0.045 0.000 0.773 640 S HN 0.390 nan 8.310 nan 0.000 0.507 641 K N 0.911 121.290 120.400 -0.035 0.000 2.417 641 K HA 0.171 4.490 4.320 -0.000 0.000 0.196 641 K C 0.213 176.797 176.600 -0.027 0.000 1.023 641 K CA -0.022 56.252 56.287 -0.022 0.000 1.122 641 K CB 0.248 32.734 32.500 -0.023 0.000 0.850 641 K HN 0.701 nan 8.250 nan 0.000 0.521 642 Q N -2.068 117.707 119.800 -0.042 0.000 2.565 642 Q HA 0.260 4.600 4.340 -0.000 0.000 0.294 642 Q C 0.206 176.166 176.000 -0.067 0.000 1.005 642 Q CA -0.863 54.916 55.803 -0.040 0.000 0.771 642 Q CB 1.127 29.845 28.738 -0.033 0.000 1.486 642 Q HN -0.031 nan 8.270 nan 0.000 0.422 643 T N -5.617 108.908 114.554 -0.049 0.000 2.966 643 T HA 0.277 4.627 4.350 -0.000 0.000 0.254 643 T C 1.504 176.195 174.700 -0.014 0.000 0.961 643 T CA 0.597 62.658 62.100 -0.064 0.000 0.915 643 T CB -0.249 68.608 68.868 -0.018 0.000 1.186 643 T HN 0.633 nan 8.240 nan 0.000 0.505 644 E N 1.857 122.059 120.200 0.003 0.000 2.110 644 E HA 0.207 4.556 4.350 -0.000 0.000 0.193 644 E C 0.950 177.575 176.600 0.041 0.000 0.988 644 E CA 0.838 57.252 56.400 0.022 0.000 0.804 644 E CB -0.708 29.003 29.700 0.017 0.000 0.745 644 E HN 0.805 nan 8.360 nan 0.000 0.458 645 I N 1.016 121.611 120.570 0.041 0.000 2.297 645 I HA 0.508 4.677 4.170 -0.000 0.000 0.291 645 I C 0.513 176.699 176.117 0.116 0.000 1.033 645 I CA -0.845 60.498 61.300 0.072 0.000 1.253 645 I CB 1.497 39.524 38.000 0.045 0.000 1.396 645 I HN 0.342 nan 8.210 nan 0.000 0.476 646 A N 7.094 130.000 122.820 0.145 0.000 2.313 646 A HA 0.653 4.973 4.320 -0.000 0.000 0.261 646 A C -0.832 176.806 177.584 0.089 0.000 1.090 646 A CA 0.091 52.227 52.037 0.165 0.000 0.807 646 A CB 0.362 19.522 19.000 0.268 0.000 1.055 646 A HN 0.722 nan 8.150 nan 0.000 0.492 647 Y N -2.540 117.736 120.300 -0.041 0.000 2.558 647 Y HA 0.711 5.261 4.550 -0.000 0.000 0.333 647 Y C -0.095 175.685 175.900 -0.201 0.000 1.125 647 Y CA -0.507 57.361 58.100 -0.387 0.000 1.039 647 Y CB 0.637 38.932 38.460 -0.274 0.000 1.331 647 Y HN 1.223 nan 8.280 nan 0.000 0.456 648 G N 0.166 108.885 108.800 -0.134 0.000 2.619 648 G HA2 0.630 4.590 3.960 -0.000 0.000 0.305 648 G HA3 0.630 4.590 3.960 -0.000 0.000 0.305 648 G C -1.350 173.676 174.900 0.210 0.000 1.330 648 G CA -0.394 44.675 45.100 -0.052 0.000 0.789 648 G HN 1.228 nan 8.290 nan 0.000 0.487 649 T N -2.384 112.361 114.554 0.320 0.000 2.864 649 T HA 0.663 5.013 4.350 -0.000 0.000 0.289 649 T C -0.394 174.693 174.700 0.645 0.000 1.082 649 T CA -0.670 61.720 62.100 0.483 0.000 1.009 649 T CB 1.619 70.761 68.868 0.458 0.000 1.234 649 T HN 0.882 nan 8.240 nan 0.000 0.526 650 L N 2.470 124.028 121.223 0.557 0.000 2.529 650 L HA 0.176 4.516 4.340 -0.000 0.000 0.287 650 L C 1.324 178.414 176.870 0.367 0.000 1.241 650 L CA 0.484 55.576 54.840 0.420 0.000 0.857 650 L CB 0.100 42.345 42.059 0.310 0.000 1.113 650 L HN 0.920 nan 8.230 nan 0.000 0.504 651 D N 0.218 120.776 120.400 0.263 0.000 2.363 651 D HA 0.005 4.645 4.640 -0.000 0.000 0.226 651 D C -0.028 176.285 176.300 0.022 0.000 1.020 651 D CA 0.766 54.832 54.000 0.111 0.000 0.892 651 D CB -0.136 40.721 40.800 0.095 0.000 0.900 651 D HN 0.448 nan 8.370 nan 0.000 0.531 652 S N -2.804 112.948 115.700 0.087 0.000 2.567 652 S HA 0.666 5.136 4.470 -0.000 0.000 0.270 652 S C 0.046 174.697 174.600 0.085 0.000 1.152 652 S CA -0.387 57.849 58.200 0.060 0.000 0.835 652 S CB 1.804 65.030 63.200 0.044 0.000 1.115 652 S HN 0.915 nan 8.310 nan 0.000 0.459 653 G N 1.025 109.862 108.800 0.062 0.000 2.466 653 G HA2 0.061 4.021 3.960 -0.000 0.000 0.316 653 G HA3 0.061 4.021 3.960 -0.000 0.000 0.316 653 G C 0.604 175.535 174.900 0.052 0.000 1.270 653 G CA 0.427 45.560 45.100 0.055 0.000 0.982 653 G HN 1.797 nan 8.290 nan 0.000 0.506 654 S N -1.208 114.510 115.700 0.030 0.000 2.368 654 S HA -0.103 4.367 4.470 -0.000 0.000 0.225 654 S C 2.503 177.131 174.600 0.046 0.000 1.030 654 S CA 2.873 61.081 58.200 0.015 0.000 0.999 654 S CB -0.589 62.592 63.200 -0.031 0.000 0.844 654 S HN 1.023 nan 8.310 nan 0.000 0.459 655 T N 1.583 116.177 114.554 0.067 0.000 2.737 655 T HA -0.047 4.303 4.350 -0.000 0.000 0.265 655 T C 1.875 176.769 174.700 0.323 0.000 1.038 655 T CA 1.430 63.612 62.100 0.138 0.000 1.144 655 T CB -0.281 68.656 68.868 0.116 0.000 0.866 655 T HN 0.445 nan 8.240 nan 0.000 0.434 656 K N 0.784 121.358 120.400 0.291 0.000 2.057 656 K HA -0.150 4.170 4.320 -0.000 0.000 0.207 656 K C 2.265 178.944 176.600 0.131 0.000 1.049 656 K CA 1.211 57.701 56.287 0.339 0.000 0.931 656 K CB 0.026 32.671 32.500 0.242 0.000 0.714 656 K HN 0.129 nan 8.250 nan 0.000 0.440 657 E N 0.242 120.467 120.200 0.042 0.000 2.110 657 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 657 E C 1.734 178.261 176.600 -0.123 0.000 0.988 657 E CA 0.899 57.248 56.400 -0.084 0.000 0.804 657 E CB -0.381 29.292 29.700 -0.044 0.000 0.745 657 E HN 0.357 nan 8.360 nan 0.000 0.458 658 F N 0.806 120.641 119.950 -0.191 0.000 2.065 658 F HA -0.261 4.266 4.527 -0.000 0.000 0.298 658 F C 2.022 177.577 175.800 -0.410 0.000 1.112 658 F CA 1.480 59.282 58.000 -0.331 0.000 1.212 658 F CB -0.424 38.300 39.000 -0.461 0.000 0.975 658 F HN -0.091 nan 8.300 nan 0.000 0.476 659 F N 0.386 120.248 119.950 -0.148 0.000 2.146 659 F HA -0.083 4.444 4.527 -0.000 0.000 0.298 659 F C 2.740 178.170 175.800 -0.616 0.000 1.096 659 F CA 1.734 59.625 58.000 -0.182 0.000 1.275 659 F CB -0.933 38.238 39.000 0.285 0.000 1.008 659 F HN -0.128 nan 8.300 nan 0.000 0.480 660 R N 0.836 120.750 120.500 -0.976 0.000 2.091 660 R HA -0.197 4.143 4.340 -0.000 0.000 0.238 660 R C 2.454 178.299 176.300 -0.760 0.000 1.136 660 R CA 1.905 57.029 56.100 -1.627 0.000 0.959 660 R CB -0.227 29.361 30.300 -1.187 0.000 0.856 660 R HN 0.272 nan 8.270 nan 0.000 0.437 661 R N 0.312 120.510 120.500 -0.503 0.000 2.280 661 R HA 0.100 4.439 4.340 -0.000 0.000 0.195 661 R C 1.037 177.160 176.300 -0.294 0.000 0.935 661 R CA 0.679 56.584 56.100 -0.326 0.000 1.033 661 R CB -0.555 29.587 30.300 -0.265 0.000 0.964 661 R HN 0.243 nan 8.270 nan 0.000 0.489 662 S N 1.036 116.509 115.700 -0.378 0.000 2.549 662 S HA 0.125 4.594 4.470 -0.000 0.000 0.286 662 S C 0.344 174.870 174.600 -0.124 0.000 1.314 662 S CA -0.353 57.653 58.200 -0.323 0.000 1.062 662 S CB 0.614 63.582 63.200 -0.387 0.000 0.865 662 S HN 0.431 nan 8.310 nan 0.000 0.498 663 K N 3.384 123.725 120.400 -0.098 0.000 2.374 663 K HA 0.238 4.558 4.320 -0.000 0.000 0.196 663 K C -0.005 176.570 176.600 -0.041 0.000 1.023 663 K CA -0.012 56.246 56.287 -0.049 0.000 1.103 663 K CB 0.009 32.481 32.500 -0.047 0.000 0.848 663 K HN 0.525 nan 8.250 nan 0.000 0.528 664 I N 1.385 121.925 120.570 -0.049 0.000 2.416 664 I HA 0.052 4.221 4.170 -0.000 0.000 0.288 664 I C 1.712 177.755 176.117 -0.123 0.000 1.051 664 I CA -0.250 60.972 61.300 -0.130 0.000 1.375 664 I CB 0.767 38.598 38.000 -0.280 0.000 1.407 664 I HN -0.012 nan 8.210 nan 0.000 0.516 665 A N 6.827 129.578 122.820 -0.116 0.000 1.892 665 A HA -0.146 4.174 4.320 -0.000 0.000 0.218 665 A C 2.225 179.786 177.584 -0.038 0.000 1.188 665 A CA 1.927 53.933 52.037 -0.052 0.000 0.631 665 A CB -0.643 18.328 19.000 -0.047 0.000 0.822 665 A HN 0.590 nan 8.150 nan 0.000 0.447 666 V N -0.864 118.955 119.914 -0.159 0.000 2.255 666 V HA -0.280 3.840 4.120 -0.000 0.000 0.247 666 V C 2.384 178.569 176.094 0.153 0.000 1.051 666 V CA 2.336 64.581 62.300 -0.091 0.000 1.018 666 V CB -1.050 30.628 31.823 -0.242 0.000 0.641 666 V HN 0.571 nan 8.190 nan 0.000 0.445 667 F N 0.355 120.424 119.950 0.197 0.000 2.259 667 F HA -0.077 4.450 4.527 -0.000 0.000 0.298 667 F C 2.389 178.411 175.800 0.370 0.000 1.088 667 F CA 0.970 59.174 58.000 0.340 0.000 1.358 667 F CB -1.118 37.961 39.000 0.132 0.000 1.040 667 F HN 0.293 nan 8.300 nan 0.000 0.505 668 D N 0.947 121.567 120.400 0.366 0.000 2.097 668 D HA -0.229 4.411 4.640 -0.000 0.000 0.195 668 D C 2.184 178.692 176.300 0.347 0.000 0.989 668 D CA 1.319 55.509 54.000 0.317 0.000 0.827 668 D CB -0.070 40.832 40.800 0.170 0.000 0.966 668 D HN 0.291 nan 8.370 nan 0.000 0.456 669 K N -0.278 120.284 120.400 0.271 0.000 2.032 669 K HA -0.150 4.170 4.320 -0.000 0.000 0.209 669 K C 2.550 179.342 176.600 0.321 0.000 1.048 669 K CA 1.184 57.612 56.287 0.236 0.000 0.927 669 K CB -0.047 32.551 32.500 0.164 0.000 0.712 669 K HN 0.168 nan 8.250 nan 0.000 0.441 670 M N -0.353 119.498 119.600 0.418 0.000 2.086 670 M HA -0.221 4.258 4.480 -0.000 0.000 0.261 670 M C 2.126 178.714 176.300 0.480 0.000 1.067 670 M CA 1.720 57.332 55.300 0.520 0.000 1.116 670 M CB -0.543 32.380 32.600 0.537 0.000 1.348 670 M HN 0.434 nan 8.290 nan 0.000 0.407 671 W N 1.267 122.771 121.300 0.340 0.000 2.335 671 W HA -0.212 4.448 4.660 -0.000 0.000 0.311 671 W C 1.797 178.431 176.519 0.192 0.000 1.213 671 W CA 1.964 59.472 57.345 0.272 0.000 1.274 671 W CB -0.456 29.186 29.460 0.304 0.000 1.148 671 W HN 0.178 nan 8.180 nan 0.000 0.498 672 T N 0.438 115.058 114.554 0.111 0.000 2.720 672 T HA -0.327 4.023 4.350 -0.000 0.000 0.268 672 T C 1.333 175.960 174.700 -0.122 0.000 1.037 672 T CA 2.115 64.184 62.100 -0.053 0.000 1.144 672 T CB -0.994 67.932 68.868 0.096 0.000 0.864 672 T HN 0.397 nan 8.240 nan 0.000 0.444 673 Y N 1.593 121.828 120.300 -0.108 0.000 2.089 673 Y HA -0.156 4.394 4.550 -0.000 0.000 0.282 673 Y C 2.351 178.067 175.900 -0.306 0.000 1.139 673 Y CA 1.449 59.445 58.100 -0.173 0.000 1.123 673 Y CB -0.469 37.914 38.460 -0.129 0.000 0.980 673 Y HN 0.100 nan 8.280 nan 0.000 0.493 674 M N 0.274 119.529 119.600 -0.575 0.000 2.108 674 M HA -0.233 4.247 4.480 -0.000 0.000 0.261 674 M C 2.607 178.548 176.300 -0.598 0.000 1.066 674 M CA 2.325 57.165 55.300 -0.768 0.000 1.107 674 M CB -0.562 31.786 32.600 -0.419 0.000 1.356 674 M HN 0.391 nan 8.290 nan 0.000 0.406 675 R N -0.106 120.002 120.500 -0.654 0.000 2.127 675 R HA -0.053 4.287 4.340 -0.000 0.000 0.238 675 R C 1.795 177.910 176.300 -0.309 0.000 1.134 675 R CA 2.166 57.921 56.100 -0.575 0.000 0.975 675 R CB -1.481 28.211 30.300 -1.014 0.000 0.865 675 R HN 0.448 nan 8.270 nan 0.000 0.447 676 S N -0.856 114.633 115.700 -0.351 0.000 2.559 676 S HA 0.522 4.992 4.470 -0.000 0.000 0.226 676 S C 0.629 175.062 174.600 -0.277 0.000 1.000 676 S CA 0.002 58.055 58.200 -0.245 0.000 0.948 676 S CB 0.658 63.750 63.200 -0.180 0.000 0.870 676 S HN 0.884 nan 8.310 nan 0.000 0.497 677 A N 1.869 124.417 122.820 -0.453 0.000 2.462 677 A HA 0.564 4.884 4.320 -0.000 0.000 0.243 677 A C 0.367 177.797 177.584 -0.256 0.000 1.076 677 A CA 0.226 51.980 52.037 -0.472 0.000 0.773 677 A CB 0.012 18.505 19.000 -0.845 0.000 1.010 677 A HN 0.465 nan 8.150 nan 0.000 0.493 678 E N 2.892 122.989 120.200 -0.172 0.000 2.263 678 E HA 0.625 4.974 4.350 -0.000 0.000 0.268 678 E C -2.237 174.318 176.600 -0.075 0.000 0.884 678 E CA -1.550 54.789 56.400 -0.102 0.000 0.766 678 E CB 0.325 29.980 29.700 -0.073 0.000 1.196 678 E HN 0.859 nan 8.360 nan 0.000 0.416 679 P HA 0.293 nan 4.420 nan 0.000 0.273 679 P C 0.393 177.639 177.300 -0.090 0.000 1.250 679 P CA -0.379 62.682 63.100 -0.064 0.000 0.793 679 P CB 0.862 32.530 31.700 -0.054 0.000 1.011 680 S N -0.440 115.223 115.700 -0.061 0.000 2.558 680 S HA 0.009 4.479 4.470 -0.000 0.000 0.293 680 S C 1.164 175.688 174.600 -0.127 0.000 1.292 680 S CA -0.239 57.932 58.200 -0.048 0.000 1.063 680 S CB -0.196 63.045 63.200 0.068 0.000 0.831 680 S HN 0.343 nan 8.310 nan 0.000 0.499 681 V N 3.529 123.259 119.914 -0.306 0.000 3.649 681 V HA 0.399 4.519 4.120 -0.000 0.000 0.275 681 V C 0.249 176.170 176.094 -0.289 0.000 1.281 681 V CA -0.132 61.999 62.300 -0.281 0.000 1.143 681 V CB -1.249 30.353 31.823 -0.368 0.000 0.892 681 V HN 0.622 nan 8.190 nan 0.000 0.441 682 F N 1.698 121.683 119.950 0.059 0.000 2.382 682 F HA 0.650 5.176 4.527 -0.000 0.000 0.331 682 F C 0.397 176.232 175.800 0.058 0.000 1.121 682 F CA -0.600 57.462 58.000 0.102 0.000 1.183 682 F CB 1.349 40.398 39.000 0.081 0.000 1.207 682 F HN 0.040 nan 8.300 nan 0.000 0.555 683 V N -0.804 119.274 119.914 0.274 0.000 2.960 683 V HA 0.823 4.942 4.120 -0.000 0.000 0.315 683 V C 0.422 176.601 176.094 0.141 0.000 1.087 683 V CA -0.822 61.546 62.300 0.114 0.000 0.982 683 V CB 1.136 32.946 31.823 -0.022 0.000 1.039 683 V HN 0.820 nan 8.190 nan 0.000 0.437 684 R N 0.900 121.448 120.500 0.080 0.000 2.161 684 R HA 0.408 4.748 4.340 -0.000 0.000 0.213 684 R C 1.108 177.465 176.300 0.095 0.000 1.055 684 R CA 1.358 57.509 56.100 0.084 0.000 0.996 684 R CB -0.902 29.430 30.300 0.054 0.000 0.901 684 R HN 1.320 nan 8.270 nan 0.000 0.456 685 T N -5.367 109.235 114.554 0.080 0.000 2.883 685 T HA 0.396 4.746 4.350 -0.000 0.000 0.301 685 T C 0.814 175.575 174.700 0.100 0.000 1.158 685 T CA 0.143 62.303 62.100 0.100 0.000 1.007 685 T CB 1.835 70.749 68.868 0.076 0.000 1.186 685 T HN -0.028 nan 8.240 nan 0.000 0.499 686 S N 0.788 116.589 115.700 0.168 0.000 2.365 686 S HA -0.127 4.343 4.470 -0.000 0.000 0.225 686 S C 2.462 177.124 174.600 0.103 0.000 1.039 686 S CA 1.641 59.975 58.200 0.224 0.000 1.033 686 S CB -0.975 62.375 63.200 0.251 0.000 0.887 686 S HN 0.977 nan 8.310 nan 0.000 0.447 687 A N 1.087 123.955 122.820 0.081 0.000 1.972 687 A HA -0.161 4.159 4.320 -0.000 0.000 0.219 687 A C 2.046 179.617 177.584 -0.021 0.000 1.169 687 A CA 1.710 53.775 52.037 0.047 0.000 0.635 687 A CB -0.555 18.476 19.000 0.052 0.000 0.810 687 A HN 0.626 nan 8.150 nan 0.000 0.446 688 E N -0.446 119.722 120.200 -0.052 0.000 2.047 688 E HA -0.111 4.239 4.350 -0.000 0.000 0.191 688 E C 2.101 178.561 176.600 -0.235 0.000 0.987 688 E CA 1.026 57.361 56.400 -0.109 0.000 0.799 688 E CB -0.432 29.220 29.700 -0.079 0.000 0.752 688 E HN 0.497 nan 8.360 nan 0.000 0.449 689 G N 0.711 109.249 108.800 -0.438 0.000 2.446 689 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.217 689 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.217 689 G C 1.668 176.279 174.900 -0.482 0.000 1.168 689 G CA 1.093 45.599 45.100 -0.989 0.000 0.771 689 G HN 0.238 nan 8.290 nan 0.000 0.551 690 V N 1.700 121.493 119.914 -0.202 0.000 2.255 690 V HA -0.171 3.948 4.120 -0.000 0.000 0.247 690 V C 3.366 179.468 176.094 0.014 0.000 1.051 690 V CA 2.161 64.485 62.300 0.040 0.000 1.018 690 V CB -1.046 30.838 31.823 0.102 0.000 0.641 690 V HN 0.490 nan 8.190 nan 0.000 0.445 691 A N -0.145 122.657 122.820 -0.031 0.000 1.908 691 A HA -0.293 4.027 4.320 -0.000 0.000 0.218 691 A C 2.401 179.955 177.584 -0.049 0.000 1.181 691 A CA 2.251 54.270 52.037 -0.031 0.000 0.627 691 A CB -0.612 18.363 19.000 -0.043 0.000 0.818 691 A HN 0.499 nan 8.150 nan 0.000 0.445 692 R N -0.584 119.848 120.500 -0.114 0.000 2.096 692 R HA -0.074 4.266 4.340 -0.000 0.000 0.235 692 R C 1.899 178.200 176.300 0.003 0.000 1.127 692 R CA 1.530 57.521 56.100 -0.181 0.000 0.968 692 R CB -0.334 29.665 30.300 -0.501 0.000 0.861 692 R HN 0.328 nan 8.270 nan 0.000 0.440 693 V N 0.784 120.790 119.914 0.154 0.000 2.307 693 V HA -0.224 3.896 4.120 -0.000 0.000 0.245 693 V C 2.339 178.507 176.094 0.124 0.000 1.045 693 V CA 1.899 64.343 62.300 0.239 0.000 1.024 693 V CB -0.488 31.478 31.823 0.238 0.000 0.651 693 V HN 0.372 nan 8.190 nan 0.000 0.449 694 R N 0.043 120.591 120.500 0.079 0.000 2.105 694 R HA -0.157 4.182 4.340 -0.000 0.000 0.239 694 R C 2.259 178.580 176.300 0.035 0.000 1.135 694 R CA 1.427 57.558 56.100 0.051 0.000 0.967 694 R CB -0.231 30.091 30.300 0.037 0.000 0.861 694 R HN 0.507 nan 8.270 nan 0.000 0.442 695 K N -0.559 119.853 120.400 0.019 0.000 2.314 695 K HA 0.105 4.425 4.320 -0.000 0.000 0.198 695 K C 1.409 178.016 176.600 0.011 0.000 1.045 695 K CA 0.479 56.769 56.287 0.004 0.000 0.988 695 K CB 0.529 33.016 32.500 -0.022 0.000 0.783 695 K HN -0.051 nan 8.250 nan 0.000 0.484 696 S N 1.121 116.840 115.700 0.031 0.000 2.631 696 S HA 0.070 4.540 4.470 -0.000 0.000 0.217 696 S C -0.202 174.433 174.600 0.059 0.000 0.958 696 S CA 0.082 58.310 58.200 0.047 0.000 0.920 696 S CB -0.076 63.176 63.200 0.086 0.000 0.776 696 S HN 0.229 nan 8.310 nan 0.000 0.517 697 K N 0.387 120.816 120.400 0.049 0.000 3.035 697 K HA -0.217 4.103 4.320 -0.000 0.000 0.262 697 K C 0.788 177.418 176.600 0.050 0.000 1.024 697 K CA 0.263 56.576 56.287 0.043 0.000 0.748 697 K CB -2.284 30.234 32.500 0.031 0.000 1.247 697 K HN 0.579 nan 8.250 nan 0.000 0.482 698 G N -0.199 108.641 108.800 0.067 0.000 2.176 698 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.253 698 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.253 698 G C 0.504 175.451 174.900 0.078 0.000 0.979 698 G CA 0.452 45.591 45.100 0.065 0.000 0.641 698 G HN 0.220 nan 8.290 nan 0.000 0.530 699 K N -0.782 119.679 120.400 0.102 0.000 2.372 699 K HA 0.319 4.639 4.320 -0.000 0.000 0.200 699 K C -0.256 176.465 176.600 0.200 0.000 1.022 699 K CA -0.202 56.154 56.287 0.115 0.000 1.125 699 K CB 0.571 33.126 32.500 0.091 0.000 0.855 699 K HN 0.555 nan 8.250 nan 0.000 0.524 700 Y N 0.276 120.610 120.300 0.057 0.000 2.433 700 Y HA 0.482 5.032 4.550 -0.000 0.000 0.337 700 Y C -1.515 174.448 175.900 0.106 0.000 1.026 700 Y CA -1.178 56.970 58.100 0.080 0.000 1.037 700 Y CB 1.633 40.123 38.460 0.050 0.000 1.245 700 Y HN -0.011 nan 8.280 nan 0.000 0.443 701 A N 5.055 127.660 122.820 -0.358 0.000 2.350 701 A HA 0.618 4.938 4.320 -0.000 0.000 0.324 701 A C -2.383 174.950 177.584 -0.419 0.000 1.118 701 A CA -0.549 51.352 52.037 -0.226 0.000 0.783 701 A CB 0.748 19.672 19.000 -0.126 0.000 1.236 701 A HN 0.680 nan 8.150 nan 0.000 0.457 702 Y N 2.314 122.479 120.300 -0.225 0.000 2.335 702 Y HA 0.619 5.169 4.550 -0.000 0.000 0.338 702 Y C -1.107 174.789 175.900 -0.006 0.000 0.977 702 Y CA -1.391 56.661 58.100 -0.081 0.000 1.114 702 Y CB 1.221 39.782 38.460 0.168 0.000 1.182 702 Y HN 0.555 nan 8.280 nan 0.000 0.463 703 L N 8.196 129.262 121.223 -0.261 0.000 2.264 703 L HA 0.603 4.943 4.340 -0.000 0.000 0.289 703 L C -0.609 175.939 176.870 -0.536 0.000 1.044 703 L CA -0.448 54.236 54.840 -0.260 0.000 0.807 703 L CB 0.762 42.794 42.059 -0.044 0.000 1.192 703 L HN 0.727 nan 8.230 nan 0.000 0.425 704 L N 0.663 121.633 121.223 -0.420 0.000 2.720 704 L HA 0.557 4.897 4.340 -0.000 0.000 0.261 704 L C -0.805 175.969 176.870 -0.160 0.000 1.046 704 L CA -1.123 53.489 54.840 -0.380 0.000 0.886 704 L CB 1.724 43.444 42.059 -0.565 0.000 1.493 704 L HN 0.522 nan 8.230 nan 0.000 0.407 705 E N 0.856 121.008 120.200 -0.080 0.000 2.465 705 E HA -0.028 4.322 4.350 -0.000 0.000 0.260 705 E C 0.763 177.368 176.600 0.009 0.000 0.980 705 E CA 0.520 56.896 56.400 -0.040 0.000 0.927 705 E CB 1.216 30.935 29.700 0.031 0.000 0.934 705 E HN 0.815 nan 8.360 nan 0.000 0.459 706 S N 3.160 118.842 115.700 -0.030 0.000 2.380 706 S HA -0.306 4.164 4.470 -0.000 0.000 0.229 706 S C 1.799 176.472 174.600 0.122 0.000 1.043 706 S CA 2.086 60.294 58.200 0.014 0.000 1.038 706 S CB -1.254 61.918 63.200 -0.047 0.000 0.872 706 S HN 0.767 nan 8.310 nan 0.000 0.456 707 T N 0.314 114.961 114.554 0.154 0.000 2.708 707 T HA -0.071 4.279 4.350 -0.000 0.000 0.266 707 T C 1.829 176.855 174.700 0.544 0.000 1.037 707 T CA 1.450 63.759 62.100 0.348 0.000 1.146 707 T CB -0.589 68.538 68.868 0.431 0.000 0.865 707 T HN 0.452 nan 8.240 nan 0.000 0.435 708 M N 1.275 121.109 119.600 0.391 0.000 2.132 708 M HA -0.058 4.421 4.480 -0.000 0.000 0.263 708 M C 2.365 178.855 176.300 0.318 0.000 1.065 708 M CA 1.610 57.124 55.300 0.356 0.000 1.122 708 M CB -0.360 32.409 32.600 0.283 0.000 1.365 708 M HN 0.160 nan 8.290 nan 0.000 0.411 709 N N 0.804 119.646 118.700 0.237 0.000 2.061 709 N HA -0.224 4.516 4.740 -0.000 0.000 0.193 709 N C 1.369 177.011 175.510 0.221 0.000 1.030 709 N CA 2.157 55.320 53.050 0.188 0.000 0.856 709 N CB -0.218 38.338 38.487 0.115 0.000 1.023 709 N HN 0.530 nan 8.380 nan 0.000 0.424 710 E N -1.528 118.849 120.200 0.296 0.000 2.150 710 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 710 E C 1.622 178.463 176.600 0.401 0.000 0.985 710 E CA 0.670 57.286 56.400 0.361 0.000 0.814 710 E CB -0.189 29.766 29.700 0.424 0.000 0.752 710 E HN 0.463 nan 8.360 nan 0.000 0.466 711 Y N 1.436 121.895 120.300 0.265 0.000 2.133 711 Y HA -0.204 4.346 4.550 -0.000 0.000 0.287 711 Y C 1.958 177.823 175.900 -0.057 0.000 1.134 711 Y CA 1.239 59.253 58.100 -0.142 0.000 1.133 711 Y CB -0.102 38.086 38.460 -0.454 0.000 0.987 711 Y HN -0.048 nan 8.280 nan 0.000 0.502 712 I N 0.886 121.429 120.570 -0.046 0.000 2.361 712 I HA -0.279 3.891 4.170 -0.000 0.000 0.251 712 I C 2.348 178.412 176.117 -0.088 0.000 1.133 712 I CA 1.703 62.937 61.300 -0.109 0.000 1.413 712 I CB -1.360 36.685 38.000 0.075 0.000 1.073 712 I HN 0.429 nan 8.210 nan 0.000 0.424 713 E N 0.534 120.737 120.200 0.006 0.000 2.267 713 E HA -0.216 4.134 4.350 -0.000 0.000 0.197 713 E C 1.494 178.097 176.600 0.004 0.000 0.998 713 E CA 0.858 57.280 56.400 0.036 0.000 0.830 713 E CB 0.247 30.010 29.700 0.106 0.000 0.751 713 E HN 0.443 nan 8.360 nan 0.000 0.491 714 Q N 0.140 119.901 119.800 -0.065 0.000 2.280 714 Q HA 0.103 4.443 4.340 -0.000 0.000 0.201 714 Q C -0.326 175.578 176.000 -0.161 0.000 0.890 714 Q CA 0.179 55.944 55.803 -0.063 0.000 0.947 714 Q CB 0.759 29.480 28.738 -0.030 0.000 1.081 714 Q HN 0.004 nan 8.270 nan 0.000 0.502 715 R N 0.702 121.080 120.500 -0.204 0.000 2.637 715 R HA 0.391 4.731 4.340 -0.000 0.000 0.291 715 R C -0.046 176.198 176.300 -0.093 0.000 0.963 715 R CA -0.711 55.270 56.100 -0.198 0.000 0.901 715 R CB 1.144 31.266 30.300 -0.298 0.000 1.160 715 R HN -0.066 nan 8.270 nan 0.000 0.457 716 K N 2.849 123.213 120.400 -0.059 0.000 2.518 716 K HA 0.002 4.322 4.320 -0.000 0.000 0.276 716 K C -1.319 175.268 176.600 -0.023 0.000 0.974 716 K CA -0.598 55.672 56.287 -0.028 0.000 0.986 716 K CB 0.427 32.918 32.500 -0.016 0.000 0.901 716 K HN 0.337 nan 8.250 nan 0.000 0.497 717 P HA 0.102 nan 4.420 nan 0.000 0.255 717 P C -0.734 176.567 177.300 0.002 0.000 1.427 717 P CA -0.059 63.041 63.100 -0.001 0.000 0.863 717 P CB -0.325 31.379 31.700 0.006 0.000 1.444 718 c N 0.905 119.502 118.600 -0.004 0.000 4.365 718 c HA -0.118 4.452 4.570 -0.000 0.000 0.299 718 c C 1.162 175.261 174.090 0.015 0.000 1.409 718 c CA 1.035 57.366 56.329 0.004 0.000 2.007 718 c CB -3.084 39.429 42.510 0.005 0.000 1.264 718 c HN 0.523 nan 8.230 nan 0.000 0.777 719 D N -0.310 120.102 120.400 0.019 0.000 2.431 719 D HA 0.160 4.800 4.640 -0.000 0.000 0.213 719 D C 0.551 176.873 176.300 0.038 0.000 1.130 719 D CA 0.850 54.866 54.000 0.027 0.000 0.834 719 D CB 0.050 40.866 40.800 0.026 0.000 0.985 719 D HN 0.694 nan 8.370 nan 0.000 0.504 720 T N -2.290 112.290 114.554 0.042 0.000 2.940 720 T HA 0.699 5.048 4.350 -0.000 0.000 0.288 720 T C -0.139 174.594 174.700 0.054 0.000 1.045 720 T CA -1.009 61.125 62.100 0.057 0.000 1.018 720 T CB 2.433 71.346 68.868 0.075 0.000 1.151 720 T HN 0.186 nan 8.240 nan 0.000 0.529 721 M N 0.858 120.494 119.600 0.060 0.000 2.465 721 M HA 0.533 5.013 4.480 -0.000 0.000 0.284 721 M C -1.630 174.705 176.300 0.058 0.000 1.212 721 M CA -0.814 54.520 55.300 0.056 0.000 0.910 721 M CB 2.392 35.017 32.600 0.043 0.000 1.725 721 M HN 0.840 nan 8.290 nan 0.000 0.477 722 K N 3.432 123.869 120.400 0.062 0.000 2.276 722 K HA 0.599 4.918 4.320 -0.000 0.000 0.283 722 K C -1.215 175.403 176.600 0.031 0.000 1.044 722 K CA -0.580 55.737 56.287 0.051 0.000 0.944 722 K CB 0.975 33.514 32.500 0.066 0.000 1.012 722 K HN 0.617 nan 8.250 nan 0.000 0.472 723 V N 0.626 120.550 119.914 0.016 0.000 2.823 723 V HA 0.880 5.000 4.120 -0.000 0.000 0.312 723 V C 0.127 176.221 176.094 -0.000 0.000 1.072 723 V CA 0.076 62.380 62.300 0.007 0.000 0.937 723 V CB 0.714 32.538 31.823 0.001 0.000 1.013 723 V HN 1.121 nan 8.190 nan 0.000 0.430 724 G N 2.078 110.878 108.800 0.000 0.000 2.829 724 G HA2 0.342 4.301 3.960 -0.000 0.000 0.628 724 G HA3 0.342 4.301 3.960 -0.000 0.000 0.628 724 G C 0.193 175.091 174.900 -0.003 0.000 1.412 724 G CA -0.090 45.011 45.100 0.001 0.000 0.864 724 G HN 2.108 nan 8.290 nan 0.000 0.544 725 G N -0.367 108.433 108.800 -0.001 0.000 2.562 725 G HA2 0.519 4.479 3.960 -0.000 0.000 0.275 725 G HA3 0.519 4.479 3.960 -0.000 0.000 0.275 725 G C 0.172 175.053 174.900 -0.031 0.000 1.196 725 G CA -0.148 44.944 45.100 -0.013 0.000 0.908 725 G HN 0.844 nan 8.290 nan 0.000 0.524 726 N N -0.404 118.261 118.700 -0.060 0.000 2.508 726 N HA 0.093 4.833 4.740 -0.000 0.000 0.264 726 N C 1.400 176.832 175.510 -0.131 0.000 1.216 726 N CA -0.373 52.610 53.050 -0.112 0.000 0.943 726 N CB 1.550 39.955 38.487 -0.137 0.000 1.113 726 N HN 0.302 nan 8.380 nan 0.000 0.447 727 L N -0.257 120.815 121.223 -0.253 0.000 2.375 727 L HA 0.058 4.397 4.340 -0.000 0.000 0.215 727 L C 0.407 177.009 176.870 -0.446 0.000 1.108 727 L CA 0.649 55.280 54.840 -0.348 0.000 0.830 727 L CB -0.276 41.366 42.059 -0.696 0.000 0.959 727 L HN 0.627 nan 8.230 nan 0.000 0.457 728 D N -2.108 118.000 120.400 -0.486 0.000 2.825 728 D HA 0.325 4.965 4.640 -0.000 0.000 0.327 728 D C -0.916 175.225 176.300 -0.265 0.000 1.277 728 D CA -0.519 53.255 54.000 -0.378 0.000 0.950 728 D CB 1.616 42.063 40.800 -0.589 0.000 1.438 728 D HN -0.273 nan 8.370 nan 0.000 0.526 729 S N -1.088 114.487 115.700 -0.208 0.000 2.575 729 S HA 0.682 5.151 4.470 -0.000 0.000 0.278 729 S C -0.767 173.714 174.600 -0.199 0.000 1.139 729 S CA -0.960 57.125 58.200 -0.192 0.000 0.954 729 S CB 1.696 64.811 63.200 -0.142 0.000 1.054 729 S HN 0.705 nan 8.310 nan 0.000 0.483 730 K N 0.536 120.791 120.400 -0.243 0.000 2.428 730 K HA 0.851 5.171 4.320 -0.000 0.000 0.279 730 K C -0.729 175.668 176.600 -0.339 0.000 1.041 730 K CA -1.253 54.879 56.287 -0.258 0.000 0.887 730 K CB 1.182 33.531 32.500 -0.251 0.000 1.535 730 K HN 0.659 nan 8.250 nan 0.000 0.417 731 G N 0.048 108.631 108.800 -0.361 0.000 2.659 731 G HA2 0.550 4.510 3.960 -0.000 0.000 0.296 731 G HA3 0.550 4.510 3.960 -0.000 0.000 0.296 731 G C -1.891 172.743 174.900 -0.443 0.000 1.369 731 G CA -0.594 44.240 45.100 -0.442 0.000 0.937 731 G HN 0.299 nan 8.290 nan 0.000 0.485 732 Y N 0.065 120.061 120.300 -0.508 0.000 2.304 732 Y HA 0.618 5.167 4.550 -0.000 0.000 0.328 732 Y C 0.967 176.513 175.900 -0.589 0.000 1.123 732 Y CA -0.810 56.932 58.100 -0.597 0.000 1.218 732 Y CB 1.865 39.773 38.460 -0.920 0.000 1.207 732 Y HN 0.652 nan 8.280 nan 0.000 0.495 733 G N 2.924 111.734 108.800 0.015 0.000 2.519 733 G HA2 0.576 4.536 3.960 -0.000 0.000 0.307 733 G HA3 0.576 4.536 3.960 -0.000 0.000 0.307 733 G C -1.133 174.149 174.900 0.635 0.000 1.266 733 G CA -0.871 44.422 45.100 0.322 0.000 0.970 733 G HN 0.399 nan 8.290 nan 0.000 0.481 734 I N 1.237 122.141 120.570 0.556 0.000 2.556 734 I HA 0.393 4.562 4.170 -0.000 0.000 0.284 734 I C 0.798 177.038 176.117 0.204 0.000 1.114 734 I CA -0.395 61.092 61.300 0.311 0.000 1.418 734 I CB 0.682 38.782 38.000 0.166 0.000 1.394 734 I HN 0.505 nan 8.210 nan 0.000 0.552 735 A N 5.674 128.508 122.820 0.025 0.000 2.355 735 A HA 0.895 5.214 4.320 -0.000 0.000 0.324 735 A C -0.034 177.427 177.584 -0.205 0.000 1.117 735 A CA -0.378 51.507 52.037 -0.253 0.000 0.785 735 A CB 1.446 20.147 19.000 -0.497 0.000 1.254 735 A HN 0.790 nan 8.150 nan 0.000 0.453 736 T N -0.672 113.732 114.554 -0.250 0.000 2.883 736 T HA 0.738 5.087 4.350 -0.000 0.000 0.301 736 T C -3.253 171.311 174.700 -0.227 0.000 1.158 736 T CA -1.994 59.990 62.100 -0.194 0.000 1.007 736 T CB 1.466 70.251 68.868 -0.138 0.000 1.186 736 T HN 0.305 nan 8.240 nan 0.000 0.499 737 P HA 0.189 nan 4.420 nan 0.000 0.268 737 P C -0.299 176.898 177.300 -0.172 0.000 1.205 737 P CA -0.468 62.514 63.100 -0.196 0.000 0.771 737 P CB 0.378 31.985 31.700 -0.156 0.000 0.858 738 K N 2.208 122.500 120.400 -0.180 0.000 2.491 738 K HA 0.120 4.440 4.320 -0.000 0.000 0.279 738 K C 1.246 177.785 176.600 -0.101 0.000 1.026 738 K CA 1.208 57.410 56.287 -0.141 0.000 1.070 738 K CB -0.770 31.646 32.500 -0.139 0.000 0.887 738 K HN 0.797 nan 8.250 nan 0.000 0.481 739 G N 2.234 110.986 108.800 -0.080 0.000 2.184 739 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.264 739 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.264 739 G C 0.124 174.988 174.900 -0.059 0.000 0.975 739 G CA 0.569 45.634 45.100 -0.059 0.000 0.642 739 G HN 0.734 nan 8.290 nan 0.000 0.536 740 S N 0.428 116.083 115.700 -0.075 0.000 2.552 740 S HA 0.418 4.887 4.470 -0.000 0.000 0.289 740 S C 1.934 176.500 174.600 -0.057 0.000 1.304 740 S CA 0.943 59.099 58.200 -0.074 0.000 1.063 740 S CB 0.823 63.965 63.200 -0.096 0.000 0.848 740 S HN 1.511 nan 8.310 nan 0.000 0.499 741 S N 5.128 120.798 115.700 -0.049 0.000 2.481 741 S HA -0.015 4.454 4.470 -0.000 0.000 0.231 741 S C 1.747 176.330 174.600 -0.028 0.000 0.996 741 S CA 0.275 58.457 58.200 -0.031 0.000 0.942 741 S CB -0.457 62.729 63.200 -0.024 0.000 0.768 741 S HN 0.754 nan 8.310 nan 0.000 0.520 742 L N 1.353 122.543 121.223 -0.055 0.000 2.201 742 L HA -0.003 4.336 4.340 -0.000 0.000 0.212 742 L C 2.611 179.469 176.870 -0.020 0.000 1.105 742 L CA 1.177 55.982 54.840 -0.059 0.000 0.775 742 L CB -1.123 40.849 42.059 -0.145 0.000 0.913 742 L HN 0.549 nan 8.230 nan 0.000 0.440 743 G N 0.017 108.799 108.800 -0.029 0.000 2.446 743 G HA2 -0.396 3.563 3.960 -0.000 0.000 0.217 743 G HA3 -0.396 3.563 3.960 -0.000 0.000 0.217 743 G C 1.282 176.194 174.900 0.019 0.000 1.168 743 G CA 1.096 46.189 45.100 -0.011 0.000 0.771 743 G HN 0.417 nan 8.290 nan 0.000 0.551 744 N N 1.179 119.890 118.700 0.020 0.000 2.043 744 N HA -0.064 4.676 4.740 -0.000 0.000 0.193 744 N C 2.390 177.933 175.510 0.055 0.000 1.037 744 N CA 2.135 55.205 53.050 0.033 0.000 0.851 744 N CB -0.475 38.029 38.487 0.028 0.000 1.027 744 N HN 0.264 nan 8.380 nan 0.000 0.422 745 A N 0.141 123.004 122.820 0.072 0.000 1.902 745 A HA -0.089 4.231 4.320 -0.000 0.000 0.217 745 A C 2.468 180.126 177.584 0.122 0.000 1.181 745 A CA 2.144 54.252 52.037 0.119 0.000 0.623 745 A CB -1.204 17.884 19.000 0.146 0.000 0.818 745 A HN 0.365 nan 8.150 nan 0.000 0.443 746 V N -0.966 119.012 119.914 0.106 0.000 2.515 746 V HA -0.217 3.903 4.120 -0.000 0.000 0.250 746 V C 2.036 178.156 176.094 0.043 0.000 1.058 746 V CA 2.580 64.933 62.300 0.090 0.000 1.064 746 V CB -1.395 30.484 31.823 0.092 0.000 0.675 746 V HN 0.563 nan 8.190 nan 0.000 0.461 747 N N 1.017 119.747 118.700 0.049 0.000 2.120 747 N HA -0.101 4.639 4.740 -0.000 0.000 0.188 747 N C 1.671 177.190 175.510 0.014 0.000 1.024 747 N CA 2.105 55.183 53.050 0.046 0.000 0.852 747 N CB -0.504 38.013 38.487 0.051 0.000 1.003 747 N HN 0.583 nan 8.380 nan 0.000 0.424 748 L N -0.367 120.862 121.223 0.011 0.000 2.131 748 L HA -0.050 4.289 4.340 -0.000 0.000 0.210 748 L C 2.419 179.192 176.870 -0.161 0.000 1.092 748 L CA 1.041 55.870 54.840 -0.018 0.000 0.759 748 L CB -0.636 41.454 42.059 0.052 0.000 0.903 748 L HN 0.245 nan 8.230 nan 0.000 0.435 749 A N -0.092 122.579 122.820 -0.249 0.000 1.902 749 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 749 A C 2.357 179.790 177.584 -0.253 0.000 1.181 749 A CA 1.659 53.383 52.037 -0.522 0.000 0.623 749 A CB -0.773 18.039 19.000 -0.314 0.000 0.818 749 A HN 0.166 nan 8.150 nan 0.000 0.443 750 V N 0.336 120.192 119.914 -0.097 0.000 2.287 750 V HA -0.289 3.831 4.120 -0.000 0.000 0.248 750 V C 2.595 178.684 176.094 -0.007 0.000 1.053 750 V CA 2.086 64.382 62.300 -0.008 0.000 1.027 750 V CB -0.855 31.019 31.823 0.085 0.000 0.646 750 V HN 0.581 nan 8.190 nan 0.000 0.447 751 L N -0.218 120.995 121.223 -0.018 0.000 2.042 751 L HA -0.255 4.085 4.340 -0.000 0.000 0.210 751 L C 2.581 179.437 176.870 -0.024 0.000 1.076 751 L CA 2.176 57.012 54.840 -0.008 0.000 0.749 751 L CB -0.679 41.378 42.059 -0.003 0.000 0.893 751 L HN 0.343 nan 8.230 nan 0.000 0.432 752 K N 0.704 121.061 120.400 -0.072 0.000 2.025 752 K HA -0.159 4.161 4.320 -0.000 0.000 0.207 752 K C 2.168 178.743 176.600 -0.042 0.000 1.049 752 K CA 1.238 57.487 56.287 -0.063 0.000 0.933 752 K CB -0.077 32.345 32.500 -0.131 0.000 0.714 752 K HN 0.196 nan 8.250 nan 0.000 0.438 753 L N 1.084 122.267 121.223 -0.066 0.000 2.083 753 L HA -0.194 4.145 4.340 -0.000 0.000 0.209 753 L C 2.428 179.304 176.870 0.010 0.000 1.083 753 L CA 1.024 55.846 54.840 -0.030 0.000 0.752 753 L CB -0.645 41.385 42.059 -0.048 0.000 0.899 753 L HN 0.339 nan 8.230 nan 0.000 0.433 754 N N 0.521 119.236 118.700 0.024 0.000 2.058 754 N HA -0.256 4.484 4.740 -0.000 0.000 0.191 754 N C 1.795 177.322 175.510 0.029 0.000 1.037 754 N CA 1.717 54.793 53.050 0.044 0.000 0.848 754 N CB -0.026 38.491 38.487 0.051 0.000 1.021 754 N HN 0.326 nan 8.380 nan 0.000 0.422 755 E N 0.137 120.347 120.200 0.017 0.000 2.085 755 E HA -0.186 4.164 4.350 -0.000 0.000 0.194 755 E C 1.629 178.239 176.600 0.016 0.000 0.994 755 E CA 1.081 57.490 56.400 0.015 0.000 0.801 755 E CB -0.059 29.648 29.700 0.011 0.000 0.743 755 E HN 0.497 nan 8.360 nan 0.000 0.453 756 Q N -1.139 118.670 119.800 0.016 0.000 2.437 756 Q HA -0.011 4.329 4.340 -0.000 0.000 0.210 756 Q C 1.179 177.192 176.000 0.021 0.000 0.972 756 Q CA 0.616 56.429 55.803 0.018 0.000 0.903 756 Q CB 0.360 29.108 28.738 0.017 0.000 0.967 756 Q HN 0.550 nan 8.270 nan 0.000 0.486 757 G N 0.486 109.302 108.800 0.026 0.000 2.175 757 G HA2 -0.284 3.675 3.960 -0.000 0.000 0.244 757 G HA3 -0.284 3.675 3.960 -0.000 0.000 0.244 757 G C 0.535 175.460 174.900 0.043 0.000 0.982 757 G CA 0.325 45.445 45.100 0.034 0.000 0.641 757 G HN 0.336 nan 8.290 nan 0.000 0.527 758 L N 0.782 122.027 121.223 0.036 0.000 2.056 758 L HA 0.266 4.606 4.340 -0.000 0.000 0.207 758 L C 2.722 179.624 176.870 0.053 0.000 1.078 758 L CA 2.381 57.240 54.840 0.032 0.000 0.749 758 L CB -0.521 41.543 42.059 0.009 0.000 0.901 758 L HN 0.395 nan 8.230 nan 0.000 0.433 759 L N -0.656 120.612 121.223 0.075 0.000 2.042 759 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 759 L C 2.266 179.255 176.870 0.199 0.000 1.076 759 L CA 1.436 56.367 54.840 0.152 0.000 0.749 759 L CB -0.963 41.213 42.059 0.195 0.000 0.893 759 L HN 0.304 nan 8.230 nan 0.000 0.432 760 D N 0.308 120.788 120.400 0.134 0.000 2.117 760 D HA -0.150 4.489 4.640 -0.000 0.000 0.197 760 D C 2.183 178.570 176.300 0.145 0.000 0.987 760 D CA 1.103 55.178 54.000 0.124 0.000 0.829 760 D CB -0.060 40.785 40.800 0.076 0.000 0.961 760 D HN 0.296 nan 8.370 nan 0.000 0.460 761 K N 0.420 120.890 120.400 0.116 0.000 2.032 761 K HA -0.094 4.226 4.320 -0.000 0.000 0.209 761 K C 2.349 179.042 176.600 0.156 0.000 1.048 761 K CA 0.695 57.047 56.287 0.108 0.000 0.927 761 K CB -0.183 32.357 32.500 0.066 0.000 0.712 761 K HN 0.156 nan 8.250 nan 0.000 0.441 762 L N 0.834 122.169 121.223 0.186 0.000 2.056 762 L HA -0.193 4.147 4.340 -0.000 0.000 0.207 762 L C 2.544 179.776 176.870 0.604 0.000 1.078 762 L CA 1.100 56.111 54.840 0.286 0.000 0.749 762 L CB -0.344 41.708 42.059 -0.012 0.000 0.901 762 L HN 0.132 nan 8.230 nan 0.000 0.433 763 K N 0.666 121.405 120.400 0.565 0.000 2.032 763 K HA -0.188 4.132 4.320 -0.000 0.000 0.209 763 K C 1.872 178.712 176.600 0.400 0.000 1.048 763 K CA 1.588 58.110 56.287 0.391 0.000 0.927 763 K CB -0.126 32.403 32.500 0.049 0.000 0.712 763 K HN 0.163 nan 8.250 nan 0.000 0.441 764 N N 0.788 119.695 118.700 0.344 0.000 2.104 764 N HA -0.188 4.552 4.740 -0.000 0.000 0.190 764 N C 1.531 177.198 175.510 0.261 0.000 1.024 764 N CA 1.334 54.609 53.050 0.375 0.000 0.853 764 N CB -0.231 38.407 38.487 0.252 0.000 1.008 764 N HN 0.333 nan 8.380 nan 0.000 0.424 765 K N -0.294 120.197 120.400 0.153 0.000 2.032 765 K HA -0.147 4.173 4.320 -0.000 0.000 0.209 765 K C 1.589 178.054 176.600 -0.224 0.000 1.048 765 K CA 1.458 57.667 56.287 -0.130 0.000 0.927 765 K CB -0.166 32.151 32.500 -0.305 0.000 0.712 765 K HN 0.211 nan 8.250 nan 0.000 0.441 766 W N -1.267 120.209 121.300 0.293 0.000 2.812 766 W HA 0.100 4.760 4.660 -0.000 0.000 0.263 766 W C 1.838 178.413 176.519 0.093 0.000 1.284 766 W CA -0.585 56.879 57.345 0.198 0.000 1.430 766 W CB 0.126 29.717 29.460 0.219 0.000 1.088 766 W HN 0.174 nan 8.180 nan 0.000 0.623 767 W N -2.242 119.062 121.300 0.006 0.000 2.699 767 W HA 0.001 4.661 4.660 -0.000 0.000 0.267 767 W C 1.174 177.432 176.519 -0.435 0.000 1.182 767 W CA 0.751 57.890 57.345 -0.343 0.000 1.453 767 W CB -0.303 28.565 29.460 -0.987 0.000 1.054 767 W HN -0.077 nan 8.180 nan 0.000 0.595 768 Y N -0.530 119.967 120.300 0.328 0.000 2.638 768 Y HA 0.065 4.614 4.550 -0.000 0.000 0.275 768 Y C 1.906 177.862 175.900 0.093 0.000 1.122 768 Y CA -0.119 58.090 58.100 0.181 0.000 1.266 768 Y CB -0.980 37.576 38.460 0.161 0.000 1.317 768 Y HN -0.291 nan 8.280 nan 0.000 0.501 769 D N 1.179 121.696 120.400 0.194 0.000 2.133 769 D HA -0.120 4.520 4.640 -0.000 0.000 0.195 769 D C 1.746 178.073 176.300 0.045 0.000 0.997 769 D CA 2.202 56.254 54.000 0.087 0.000 0.840 769 D CB -0.033 40.773 40.800 0.011 0.000 0.947 769 D HN 0.400 nan 8.370 nan 0.000 0.452 770 K N 0.557 120.972 120.400 0.025 0.000 2.618 770 K HA 0.455 4.775 4.320 -0.000 0.000 0.207 770 K C 0.772 177.386 176.600 0.023 0.000 1.058 770 K CA 0.227 56.519 56.287 0.008 0.000 1.086 770 K CB -0.000 32.483 32.500 -0.028 0.000 0.827 770 K HN 0.198 nan 8.250 nan 0.000 0.481 771 G N 0.712 109.545 108.800 0.055 0.000 2.321 771 G HA2 0.132 4.092 3.960 -0.000 0.000 0.237 771 G HA3 0.132 4.092 3.960 -0.000 0.000 0.237 771 G C 0.353 175.265 174.900 0.021 0.000 1.282 771 G CA -0.114 45.011 45.100 0.043 0.000 0.886 771 G HN 0.617 nan 8.290 nan 0.000 0.528 772 E N 0.452 120.645 120.200 -0.011 0.000 2.476 772 E HA 0.082 4.431 4.350 -0.000 0.000 0.191 772 E C 0.492 177.091 176.600 -0.000 0.000 1.064 772 E CA -0.227 56.168 56.400 -0.009 0.000 0.866 772 E CB 0.163 29.848 29.700 -0.025 0.000 0.952 772 E HN 0.396 nan 8.360 nan 0.000 0.492 773 c N 0.000 118.607 118.600 0.011 0.000 2.653 773 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 773 c CA 0.000 56.340 56.329 0.018 0.000 1.963 773 c CB 0.000 42.521 42.510 0.018 0.000 2.134 773 c HN 0.000 nan 8.230 nan 0.000 0.568