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_A 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 0.000 176.612 176.600 0.020 0.000 0.988 393 K CA 0.000 56.293 56.287 0.009 0.000 0.838 393 K CB 0.000 32.510 32.500 0.017 0.000 1.064 394 T N 2.394 116.963 114.554 0.025 0.000 2.867 394 T HA 0.088 4.438 4.350 -0.000 0.000 0.297 394 T C 0.447 175.158 174.700 0.018 0.000 0.989 394 T CA 0.097 62.224 62.100 0.045 0.000 1.159 394 T CB 1.070 69.957 68.868 0.032 0.000 0.928 394 T HN -0.040 nan 8.240 nan 0.000 0.538 395 V N 5.328 125.255 119.914 0.023 0.000 2.508 395 V HA 0.096 4.215 4.120 -0.000 0.000 0.281 395 V C 0.501 176.591 176.094 -0.007 0.000 1.041 395 V CA -0.454 61.790 62.300 -0.093 0.000 1.016 395 V CB 1.048 32.636 31.823 -0.391 0.000 0.984 395 V HN 0.657 nan 8.190 nan 0.000 0.478 396 V N 6.826 126.715 119.914 -0.042 0.000 2.389 396 V HA 0.188 4.308 4.120 -0.000 0.000 0.264 396 V C 0.172 176.248 176.094 -0.030 0.000 1.049 396 V CA -0.291 62.002 62.300 -0.012 0.000 0.932 396 V CB 1.286 33.095 31.823 -0.024 0.000 1.011 396 V HN 0.612 nan 8.190 nan 0.000 0.475 397 V N 4.538 124.462 119.914 0.017 0.000 2.383 397 V HA 0.263 4.383 4.120 -0.000 0.000 0.275 397 V C 0.620 176.688 176.094 -0.043 0.000 1.036 397 V CA -0.115 62.176 62.300 -0.015 0.000 0.889 397 V CB 1.541 33.386 31.823 0.036 0.000 0.985 397 V HN 0.898 nan 8.190 nan 0.000 0.459 398 T N 4.139 118.651 114.554 -0.071 0.000 2.856 398 T HA 0.538 4.888 4.350 -0.000 0.000 0.292 398 T C -0.104 174.529 174.700 -0.112 0.000 0.980 398 T CA 0.201 62.248 62.100 -0.088 0.000 1.091 398 T CB 1.077 69.895 68.868 -0.082 0.000 0.936 398 T HN 0.941 nan 8.240 nan 0.000 0.503 399 T N 3.450 117.915 114.554 -0.148 0.000 2.671 399 T HA 0.699 5.049 4.350 -0.000 0.000 0.300 399 T C -1.758 172.808 174.700 -0.223 0.000 1.238 399 T CA -0.650 61.342 62.100 -0.180 0.000 1.020 399 T CB 1.101 69.859 68.868 -0.183 0.000 1.503 399 T HN 0.660 nan 8.240 nan 0.000 0.497 400 I N 1.250 121.673 120.570 -0.244 0.000 2.802 400 I HA 0.522 4.692 4.170 -0.000 0.000 0.298 400 I C -1.222 174.781 176.117 -0.190 0.000 1.176 400 I CA -1.199 59.940 61.300 -0.269 0.000 1.025 400 I CB 1.772 39.484 38.000 -0.480 0.000 1.243 400 I HN 0.566 nan 8.210 nan 0.000 0.424 401 L N 5.873 127.013 121.223 -0.138 0.000 2.407 401 L HA 0.322 4.662 4.340 -0.000 0.000 0.282 401 L C -0.647 176.210 176.870 -0.022 0.000 1.110 401 L CA 0.371 55.170 54.840 -0.069 0.000 0.863 401 L CB 0.113 42.151 42.059 -0.034 0.000 1.207 401 L HN 0.500 nan 8.230 nan 0.000 0.454 402 E N 2.153 122.363 120.200 0.016 0.000 2.349 402 E HA 0.254 4.603 4.350 -0.000 0.000 0.290 402 E C -1.227 175.437 176.600 0.107 0.000 0.901 402 E CA -0.337 56.127 56.400 0.106 0.000 0.800 402 E CB 1.526 31.322 29.700 0.161 0.000 1.303 402 E HN 0.385 nan 8.360 nan 0.000 0.397 403 S N 5.531 121.232 115.700 0.002 0.000 2.548 403 S HA 0.291 4.761 4.470 -0.000 0.000 0.277 403 S C -1.927 172.244 174.600 -0.715 0.000 1.315 403 S CA -0.857 57.173 58.200 -0.283 0.000 1.050 403 S CB 0.946 64.059 63.200 -0.145 0.000 0.918 403 S HN 0.483 nan 8.310 nan 0.000 0.497 404 P HA 0.217 nan 4.420 nan 0.000 0.254 404 P C -0.224 176.570 177.300 -0.842 0.000 1.620 404 P CA -0.081 62.370 63.100 -1.082 0.000 1.050 404 P CB -0.106 30.812 31.700 -1.304 0.000 1.539 405 Y N -0.184 119.874 120.300 -0.403 0.000 2.206 405 Y HA 0.054 4.604 4.550 -0.000 0.000 0.292 405 Y C 1.350 177.092 175.900 -0.263 0.000 1.123 405 Y CA 0.888 58.860 58.100 -0.214 0.000 1.142 405 Y CB 0.031 38.449 38.460 -0.071 0.000 1.006 405 Y HN -0.249 nan 8.280 nan 0.000 0.518 406 V N 1.354 121.231 119.914 -0.062 0.000 2.612 406 V HA 0.362 4.482 4.120 -0.000 0.000 0.301 406 V C -0.675 175.369 176.094 -0.084 0.000 1.059 406 V CA -0.931 61.301 62.300 -0.113 0.000 0.886 406 V CB 1.732 33.476 31.823 -0.132 0.000 1.007 406 V HN 0.088 nan 8.190 nan 0.000 0.426 407 M N 4.672 124.234 119.600 -0.063 0.000 2.518 407 M HA 0.630 5.109 4.480 -0.000 0.000 0.300 407 M C -0.884 175.446 176.300 0.049 0.000 1.175 407 M CA -0.820 54.471 55.300 -0.016 0.000 0.890 407 M CB 2.411 34.983 32.600 -0.047 0.000 1.710 407 M HN 0.360 nan 8.290 nan 0.000 0.453 408 M N 2.342 121.940 119.600 -0.003 0.000 2.217 408 M HA 0.234 4.714 4.480 -0.000 0.000 0.352 408 M C -0.042 176.252 176.300 -0.010 0.000 1.376 408 M CA 0.397 55.620 55.300 -0.128 0.000 1.107 408 M CB -0.404 31.934 32.600 -0.436 0.000 1.723 408 M HN 0.513 nan 8.290 nan 0.000 0.461 409 K N 2.349 122.758 120.400 0.016 0.000 2.380 409 K HA 0.092 4.412 4.320 -0.000 0.000 0.267 409 K C 1.454 178.146 176.600 0.153 0.000 0.990 409 K CA 0.345 56.684 56.287 0.087 0.000 0.946 409 K CB 0.457 32.996 32.500 0.065 0.000 0.937 409 K HN 0.703 nan 8.250 nan 0.000 0.491 410 K N 2.491 122.961 120.400 0.117 0.000 2.052 410 K HA -0.247 4.073 4.320 -0.000 0.000 0.215 410 K C 1.120 177.759 176.600 0.065 0.000 1.053 410 K CA 2.510 58.856 56.287 0.098 0.000 0.934 410 K CB -0.936 31.603 32.500 0.065 0.000 0.717 410 K HN 0.762 nan 8.250 nan 0.000 0.450 411 N N -0.027 118.694 118.700 0.035 0.000 2.376 411 N HA 0.155 4.895 4.740 -0.000 0.000 0.249 411 N C 0.860 176.327 175.510 -0.072 0.000 1.140 411 N CA 0.220 53.249 53.050 -0.034 0.000 0.870 411 N CB 0.204 38.678 38.487 -0.021 0.000 1.124 411 N HN 0.814 nan 8.380 nan 0.000 0.505 412 H N 0.387 119.431 119.070 -0.045 0.000 2.457 412 H HA -0.106 4.450 4.556 -0.000 0.000 0.297 412 H C 1.628 176.908 175.328 -0.080 0.000 1.092 412 H CA 1.316 57.313 56.048 -0.085 0.000 1.309 412 H CB 0.063 29.753 29.762 -0.119 0.000 1.382 412 H HN 0.296 nan 8.280 nan 0.000 0.535 413 E N 0.897 120.800 120.200 -0.494 0.000 2.265 413 E HA -0.140 4.210 4.350 -0.000 0.000 0.196 413 E C 1.320 177.844 176.600 -0.127 0.000 0.996 413 E CA 0.802 57.040 56.400 -0.270 0.000 0.832 413 E CB -0.282 29.246 29.700 -0.287 0.000 0.756 413 E HN 0.565 nan 8.360 nan 0.000 0.491 414 M N 0.606 120.140 119.600 -0.110 0.000 2.495 414 M HA 0.294 4.774 4.480 -0.000 0.000 0.237 414 M C 0.587 176.861 176.300 -0.045 0.000 1.131 414 M CA 0.165 55.427 55.300 -0.064 0.000 1.032 414 M CB -0.268 32.299 32.600 -0.054 0.000 1.513 414 M HN -0.004 nan 8.290 nan 0.000 0.488 415 L N -0.579 120.617 121.223 -0.045 0.000 2.303 415 L HA 0.499 4.838 4.340 -0.000 0.000 0.266 415 L C -0.128 176.715 176.870 -0.046 0.000 1.011 415 L CA -0.656 54.161 54.840 -0.039 0.000 0.818 415 L CB 2.030 44.067 42.059 -0.037 0.000 1.326 415 L HN -0.028 nan 8.230 nan 0.000 0.435 416 E N -0.490 119.682 120.200 -0.046 0.000 2.256 416 E HA 0.551 4.901 4.350 -0.000 0.000 0.267 416 E C 0.200 176.773 176.600 -0.045 0.000 0.892 416 E CA 0.239 56.615 56.400 -0.040 0.000 0.775 416 E CB 1.937 31.621 29.700 -0.026 0.000 1.207 416 E HN 0.726 nan 8.360 nan 0.000 0.420 417 G N 3.216 112.000 108.800 -0.027 0.000 2.614 417 G HA2 -0.414 3.546 3.960 -0.000 0.000 0.303 417 G HA3 -0.414 3.546 3.960 -0.000 0.000 0.303 417 G C 0.709 175.627 174.900 0.030 0.000 1.270 417 G CA 0.572 45.675 45.100 0.006 0.000 0.988 417 G HN 0.667 nan 8.290 nan 0.000 0.551 418 N N 1.517 120.245 118.700 0.047 0.000 2.364 418 N HA -0.023 4.717 4.740 -0.000 0.000 0.183 418 N C 1.930 177.497 175.510 0.096 0.000 1.022 418 N CA 1.393 54.523 53.050 0.133 0.000 0.883 418 N CB -0.199 38.300 38.487 0.020 0.000 0.965 418 N HN 0.614 nan 8.380 nan 0.000 0.438 419 E N 0.617 120.818 120.200 0.002 0.000 2.409 419 E HA -0.064 4.286 4.350 -0.000 0.000 0.198 419 E C 1.503 178.055 176.600 -0.080 0.000 1.024 419 E CA 0.248 56.640 56.400 -0.013 0.000 0.861 419 E CB -0.040 29.651 29.700 -0.015 0.000 0.788 419 E HN 0.435 nan 8.360 nan 0.000 0.521 420 R N -0.263 120.089 120.500 -0.246 0.000 2.189 420 R HA -0.051 4.288 4.340 -0.000 0.000 0.223 420 R C 0.208 176.206 176.300 -0.504 0.000 1.092 420 R CA 0.718 56.547 56.100 -0.452 0.000 0.989 420 R CB 0.071 29.883 30.300 -0.813 0.000 0.876 420 R HN 0.104 nan 8.270 nan 0.000 0.457 421 Y N 0.355 120.661 120.300 0.010 0.000 2.487 421 Y HA 0.302 4.852 4.550 -0.001 0.000 0.337 421 Y C 0.059 175.955 175.900 -0.006 0.000 1.076 421 Y CA -1.458 56.631 58.100 -0.019 0.000 1.115 421 Y CB 1.365 39.807 38.460 -0.030 0.000 1.235 421 Y HN -0.006 nan 8.280 nan 0.000 0.468 422 E N 0.219 120.489 120.200 0.118 0.000 2.408 422 E HA 0.850 5.200 4.350 -0.000 0.000 0.275 422 E C -0.636 175.777 176.600 -0.312 0.000 0.935 422 E CA -1.211 55.202 56.400 0.022 0.000 0.775 422 E CB 2.701 32.499 29.700 0.163 0.000 1.277 422 E HN 0.895 nan 8.360 nan 0.000 0.455 423 G N 0.187 108.550 108.800 -0.729 0.000 2.369 423 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.295 423 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.295 423 G C -0.599 173.545 174.900 -1.260 0.000 1.298 423 G CA -0.312 43.791 45.100 -1.662 0.000 0.940 423 G HN 0.607 nan 8.290 nan 0.000 0.536 424 Y N -0.078 119.392 120.300 -1.383 0.000 2.128 424 Y HA -0.110 4.439 4.550 -0.000 0.000 0.284 424 Y C 2.945 178.758 175.900 -0.144 0.000 1.154 424 Y CA 3.099 60.905 58.100 -0.490 0.000 1.149 424 Y CB -0.423 38.007 38.460 -0.049 0.000 0.976 424 Y HN 0.535 nan 8.280 nan 0.000 0.505 425 C N -1.071 118.308 119.300 0.132 0.000 2.464 425 C HA -0.046 4.414 4.460 -0.000 0.000 0.278 425 C C 2.746 177.685 174.990 -0.085 0.000 1.375 425 C CA 0.724 59.778 59.018 0.060 0.000 1.761 425 C CB -1.098 26.716 27.740 0.123 0.000 1.944 425 C HN 0.499 nan 8.230 nan 0.000 0.509 426 V N 1.387 121.242 119.914 -0.097 0.000 2.295 426 V HA -0.203 3.916 4.120 -0.000 0.000 0.246 426 V C 2.118 178.204 176.094 -0.014 0.000 1.049 426 V CA 2.227 64.509 62.300 -0.030 0.000 1.024 426 V CB -0.680 31.144 31.823 0.001 0.000 0.648 426 V HN 0.447 nan 8.190 nan 0.000 0.447 427 D N -0.092 120.288 120.400 -0.033 0.000 2.117 427 D HA -0.137 4.502 4.640 -0.000 0.000 0.197 427 D C 2.130 178.360 176.300 -0.116 0.000 0.987 427 D CA 1.047 55.044 54.000 -0.004 0.000 0.829 427 D CB -0.307 40.558 40.800 0.109 0.000 0.961 427 D HN 0.290 nan 8.370 nan 0.000 0.460 428 L N 0.595 121.674 121.223 -0.240 0.000 2.046 428 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 428 L C 2.266 178.994 176.870 -0.237 0.000 1.077 428 L CA 1.393 56.060 54.840 -0.289 0.000 0.747 428 L CB -0.316 41.505 42.059 -0.396 0.000 0.896 428 L HN -0.024 nan 8.230 nan 0.000 0.432 429 A N -0.209 122.475 122.820 -0.227 0.000 1.908 429 A HA -0.235 4.084 4.320 -0.000 0.000 0.218 429 A C 2.445 179.788 177.584 -0.402 0.000 1.181 429 A CA 1.878 53.719 52.037 -0.327 0.000 0.627 429 A CB -0.808 18.005 19.000 -0.312 0.000 0.818 429 A HN 0.555 nan 8.150 nan 0.000 0.445 430 A N -0.534 122.186 122.820 -0.167 0.000 1.908 430 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 430 A C 1.974 179.487 177.584 -0.118 0.000 1.181 430 A CA 1.743 53.761 52.037 -0.031 0.000 0.627 430 A CB -0.435 18.610 19.000 0.075 0.000 0.818 430 A HN 0.500 nan 8.150 nan 0.000 0.445 431 E N -0.137 119.984 120.200 -0.132 0.000 2.072 431 E HA -0.120 4.230 4.350 -0.000 0.000 0.191 431 E C 2.034 178.530 176.600 -0.173 0.000 0.985 431 E CA 1.034 57.358 56.400 -0.127 0.000 0.801 431 E CB -0.373 29.262 29.700 -0.108 0.000 0.750 431 E HN 0.735 nan 8.360 nan 0.000 0.452 432 I N 1.195 121.637 120.570 -0.214 0.000 2.179 432 I HA -0.251 3.919 4.170 -0.000 0.000 0.242 432 I C 2.557 178.420 176.117 -0.423 0.000 1.088 432 I CA 1.031 62.202 61.300 -0.215 0.000 1.357 432 I CB -0.395 37.520 38.000 -0.141 0.000 1.051 432 I HN -0.006 nan 8.210 nan 0.000 0.409 433 A N 0.823 123.236 122.820 -0.679 0.000 1.917 433 A HA -0.296 4.024 4.320 -0.000 0.000 0.219 433 A C 2.412 179.613 177.584 -0.639 0.000 1.182 433 A CA 2.172 53.504 52.037 -1.174 0.000 0.633 433 A CB -0.604 17.956 19.000 -0.735 0.000 0.819 433 A HN 0.396 nan 8.150 nan 0.000 0.448 434 K N -1.385 118.819 120.400 -0.327 0.000 2.025 434 K HA -0.222 4.098 4.320 -0.000 0.000 0.207 434 K C 2.169 178.670 176.600 -0.164 0.000 1.049 434 K CA 1.756 57.933 56.287 -0.183 0.000 0.933 434 K CB -0.621 31.814 32.500 -0.107 0.000 0.714 434 K HN 0.688 nan 8.250 nan 0.000 0.438 435 H N -0.248 118.726 119.070 -0.162 0.000 2.387 435 H HA -0.113 4.442 4.556 -0.000 0.000 0.299 435 H C 2.292 177.560 175.328 -0.099 0.000 1.099 435 H CA 1.833 57.818 56.048 -0.105 0.000 1.315 435 H CB -0.971 28.744 29.762 -0.078 0.000 1.380 435 H HN 0.467 nan 8.280 nan 0.000 0.513 436 C N -0.220 118.976 119.300 -0.174 0.000 2.780 436 C HA 0.498 4.958 4.460 -0.000 0.000 0.267 436 C C 2.238 177.206 174.990 -0.036 0.000 1.266 436 C CA 0.523 59.502 59.018 -0.064 0.000 1.709 436 C CB -0.299 27.490 27.740 0.081 0.000 1.975 436 C HN 1.231 nan 8.230 nan 0.000 0.582 437 G N 1.747 110.456 108.800 -0.153 0.000 2.225 437 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.264 437 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.264 437 G C -0.266 174.663 174.900 0.047 0.000 1.060 437 G CA 0.532 45.599 45.100 -0.055 0.000 0.833 437 G HN 0.701 nan 8.290 nan 0.000 0.498 438 F N -1.479 118.500 119.950 0.047 0.000 2.579 438 F HA 0.905 5.432 4.527 -0.000 0.000 0.324 438 F C -0.010 175.875 175.800 0.141 0.000 1.058 438 F CA -2.413 55.629 58.000 0.071 0.000 0.944 438 F CB 1.260 40.293 39.000 0.054 0.000 1.245 438 F HN 0.013 nan 8.300 nan 0.000 0.477 439 K N 1.395 122.051 120.400 0.426 0.000 2.098 439 K HA 0.550 4.870 4.320 -0.000 0.000 0.258 439 K C -1.644 175.232 176.600 0.461 0.000 0.973 439 K CA -0.778 55.699 56.287 0.316 0.000 0.898 439 K CB 1.700 34.276 32.500 0.127 0.000 1.057 439 K HN 0.817 nan 8.250 nan 0.000 0.447 440 Y N -1.481 118.941 120.300 0.202 0.000 2.609 440 Y HA 0.499 5.049 4.550 -0.000 0.000 0.336 440 Y C -1.477 174.480 175.900 0.095 0.000 1.129 440 Y CA -1.393 56.809 58.100 0.169 0.000 1.040 440 Y CB 1.395 40.030 38.460 0.293 0.000 1.310 440 Y HN 0.408 nan 8.280 nan 0.000 0.460 441 K N 3.404 123.884 120.400 0.132 0.000 2.502 441 K HA 0.539 4.859 4.320 -0.000 0.000 0.254 441 K C -1.671 175.015 176.600 0.142 0.000 0.947 441 K CA -0.589 55.729 56.287 0.053 0.000 0.834 441 K CB 1.041 33.559 32.500 0.031 0.000 1.112 441 K HN 0.894 nan 8.250 nan 0.000 0.427 442 L N 4.109 125.426 121.223 0.157 0.000 2.462 442 L HA 0.172 4.512 4.340 -0.000 0.000 0.272 442 L C 0.340 177.208 176.870 -0.003 0.000 1.166 442 L CA 0.064 54.947 54.840 0.071 0.000 0.880 442 L CB 0.581 42.645 42.059 0.009 0.000 1.142 442 L HN 0.756 nan 8.230 nan 0.000 0.473 443 T N 1.036 115.553 114.554 -0.062 0.000 2.861 443 T HA 0.551 4.901 4.350 -0.000 0.000 0.287 443 T C -0.315 174.307 174.700 -0.130 0.000 1.003 443 T CA -0.903 61.161 62.100 -0.060 0.000 0.977 443 T CB 1.711 70.567 68.868 -0.020 0.000 0.996 443 T HN 0.153 nan 8.240 nan 0.000 0.448 444 I N 3.568 124.066 120.570 -0.120 0.000 2.416 444 I HA 0.180 4.350 4.170 -0.000 0.000 0.288 444 I C 1.122 177.186 176.117 -0.088 0.000 1.051 444 I CA -0.999 60.218 61.300 -0.137 0.000 1.375 444 I CB 1.019 38.958 38.000 -0.102 0.000 1.407 444 I HN 0.676 nan 8.210 nan 0.000 0.516 445 V N 7.881 127.730 119.914 -0.109 0.000 2.625 445 V HA -0.007 4.113 4.120 -0.000 0.000 0.305 445 V C 1.648 177.712 176.094 -0.050 0.000 1.055 445 V CA 0.972 63.223 62.300 -0.081 0.000 1.209 445 V CB 0.895 32.651 31.823 -0.111 0.000 0.877 445 V HN 1.040 nan 8.190 nan 0.000 0.489 446 G N 5.058 113.843 108.800 -0.024 0.000 2.469 446 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.219 446 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.219 446 G C 0.936 175.833 174.900 -0.005 0.000 1.150 446 G CA 0.962 46.057 45.100 -0.008 0.000 0.763 446 G HN 1.034 nan 8.290 nan 0.000 0.561 447 D N -0.656 119.743 120.400 -0.002 0.000 2.339 447 D HA 0.213 4.853 4.640 -0.000 0.000 0.217 447 D C 1.701 178.000 176.300 -0.002 0.000 1.050 447 D CA 0.580 54.584 54.000 0.007 0.000 0.856 447 D CB -0.633 40.181 40.800 0.024 0.000 0.922 447 D HN 0.526 nan 8.370 nan 0.000 0.518 448 G N 0.313 109.094 108.800 -0.031 0.000 2.168 448 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.257 448 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.257 448 G C 0.039 174.900 174.900 -0.066 0.000 0.997 448 G CA 0.581 45.649 45.100 -0.054 0.000 0.708 448 G HN 0.514 nan 8.290 nan 0.000 0.520 449 K N -1.567 118.798 120.400 -0.057 0.000 2.221 449 K HA 0.617 4.937 4.320 -0.000 0.000 0.243 449 K C 0.648 177.199 176.600 -0.082 0.000 0.968 449 K CA -1.089 55.195 56.287 -0.005 0.000 0.846 449 K CB 1.206 33.752 32.500 0.076 0.000 1.141 449 K HN -0.001 nan 8.250 nan 0.000 0.434 450 Y N 0.650 120.979 120.300 0.048 0.000 2.114 450 Y HA 0.056 4.606 4.550 -0.000 0.000 0.284 450 Y C 1.197 177.147 175.900 0.084 0.000 1.119 450 Y CA 1.258 59.384 58.100 0.043 0.000 1.108 450 Y CB 0.340 38.824 38.460 0.040 0.000 0.995 450 Y HN 0.786 nan 8.280 nan 0.000 0.491 451 G N -1.018 107.962 108.800 0.300 0.000 2.220 451 G HA2 0.498 4.458 3.960 -0.000 0.000 0.232 451 G HA3 0.498 4.458 3.960 -0.000 0.000 0.232 451 G C -1.828 173.286 174.900 0.357 0.000 1.680 451 G CA -0.463 44.818 45.100 0.302 0.000 0.922 451 G HN 0.463 nan 8.290 nan 0.000 0.723 452 A N 1.959 124.964 122.820 0.309 0.000 2.587 452 A HA 0.938 5.258 4.320 -0.000 0.000 0.293 452 A C -0.312 177.147 177.584 -0.208 0.000 1.087 452 A CA -0.780 51.330 52.037 0.122 0.000 0.692 452 A CB 1.830 20.845 19.000 0.025 0.000 1.291 452 A HN 1.116 nan 8.150 nan 0.000 0.407 453 R N 1.369 121.394 120.500 -0.790 0.000 2.229 453 R HA 0.235 4.575 4.340 -0.000 0.000 0.328 453 R C -0.875 175.138 176.300 -0.478 0.000 1.009 453 R CA -0.470 54.995 56.100 -1.059 0.000 0.864 453 R CB 0.656 29.941 30.300 -1.692 0.000 1.085 453 R HN 0.847 nan 8.270 nan 0.000 0.453 454 D N 3.427 123.641 120.400 -0.311 0.000 2.458 454 D HA -0.029 4.611 4.640 -0.000 0.000 0.243 454 D C 0.662 176.863 176.300 -0.165 0.000 1.146 454 D CA 0.290 54.186 54.000 -0.174 0.000 0.877 454 D CB 1.459 42.194 40.800 -0.108 0.000 1.176 454 D HN 0.714 nan 8.370 nan 0.000 0.461 455 A N 4.263 127.013 122.820 -0.117 0.000 1.969 455 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 455 A C 1.809 179.354 177.584 -0.065 0.000 1.169 455 A CA 1.152 53.134 52.037 -0.091 0.000 0.635 455 A CB -0.010 18.958 19.000 -0.054 0.000 0.810 455 A HN 0.701 nan 8.150 nan 0.000 0.445 456 D N -1.630 118.738 120.400 -0.053 0.000 2.154 456 D HA -0.078 4.562 4.640 -0.000 0.000 0.211 456 D C 1.956 178.233 176.300 -0.039 0.000 0.977 456 D CA 1.764 55.742 54.000 -0.037 0.000 0.869 456 D CB -0.007 40.777 40.800 -0.027 0.000 1.022 456 D HN 0.295 nan 8.370 nan 0.000 0.461 457 T N -0.293 114.233 114.554 -0.046 0.000 3.055 457 T HA -0.024 4.326 4.350 -0.000 0.000 0.265 457 T C 0.657 175.331 174.700 -0.042 0.000 1.111 457 T CA 0.663 62.739 62.100 -0.039 0.000 1.118 457 T CB -0.049 68.796 68.868 -0.039 0.000 0.909 457 T HN 0.233 nan 8.240 nan 0.000 0.501 458 K N 0.162 120.515 120.400 -0.079 0.000 3.274 458 K HA -0.146 4.174 4.320 -0.000 0.000 0.300 458 K C -0.349 176.192 176.600 -0.098 0.000 1.230 458 K CA 0.409 56.630 56.287 -0.110 0.000 0.884 458 K CB -1.920 30.553 32.500 -0.046 0.000 1.242 458 K HN 0.466 nan 8.250 nan 0.000 0.467 459 I N 0.548 121.078 120.570 -0.065 0.000 2.396 459 I HA 0.162 4.332 4.170 -0.000 0.000 0.292 459 I C 0.500 176.637 176.117 0.033 0.000 0.999 459 I CA -0.536 60.808 61.300 0.074 0.000 1.310 459 I CB 0.500 38.517 38.000 0.028 0.000 1.404 459 I HN -0.002 nan 8.210 nan 0.000 0.496 460 W N 6.127 127.604 121.300 0.295 0.000 2.316 460 W HA 0.217 4.877 4.660 -0.001 0.000 0.311 460 W C 0.480 177.127 176.519 0.213 0.000 1.217 460 W CA -0.227 57.232 57.345 0.189 0.000 1.199 460 W CB 0.561 30.059 29.460 0.063 0.000 1.202 460 W HN 0.511 nan 8.180 nan 0.000 0.528 461 N N 1.763 120.667 118.700 0.339 0.000 2.643 461 N HA 0.765 5.504 4.740 -0.000 0.000 0.305 461 N C 0.644 176.286 175.510 0.221 0.000 1.283 461 N CA 0.151 53.342 53.050 0.236 0.000 0.946 461 N CB -0.131 38.436 38.487 0.134 0.000 1.149 461 N HN 0.689 nan 8.380 nan 0.000 0.600 462 G N -0.843 108.039 108.800 0.136 0.000 2.641 462 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.254 462 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.254 462 G C 0.722 175.653 174.900 0.051 0.000 1.315 462 G CA 0.523 45.673 45.100 0.083 0.000 0.907 462 G HN 0.668 nan 8.290 nan 0.000 0.572 463 M N -0.571 119.028 119.600 -0.001 0.000 2.149 463 M HA -0.132 4.348 4.480 -0.000 0.000 0.261 463 M C 2.790 179.064 176.300 -0.044 0.000 1.064 463 M CA 2.158 57.435 55.300 -0.037 0.000 1.102 463 M CB -0.638 31.922 32.600 -0.067 0.000 1.369 463 M HN 0.401 nan 8.290 nan 0.000 0.408 464 V N 0.366 120.270 119.914 -0.016 0.000 2.287 464 V HA -0.224 3.896 4.120 -0.000 0.000 0.248 464 V C 2.622 178.620 176.094 -0.161 0.000 1.053 464 V CA 2.249 64.468 62.300 -0.136 0.000 1.027 464 V CB -1.802 29.949 31.823 -0.120 0.000 0.646 464 V HN 0.636 nan 8.190 nan 0.000 0.447 465 G N -0.561 108.267 108.800 0.047 0.000 2.469 465 G HA2 -0.262 3.697 3.960 -0.000 0.000 0.219 465 G HA3 -0.262 3.697 3.960 -0.000 0.000 0.219 465 G C 1.462 176.401 174.900 0.064 0.000 1.150 465 G CA 0.970 46.155 45.100 0.141 0.000 0.763 465 G HN 0.584 nan 8.290 nan 0.000 0.561 466 E N -0.052 120.169 120.200 0.035 0.000 2.153 466 E HA -0.044 4.306 4.350 -0.000 0.000 0.194 466 E C 2.585 179.149 176.600 -0.060 0.000 0.988 466 E CA 0.494 56.903 56.400 0.015 0.000 0.811 466 E CB -0.138 29.556 29.700 -0.010 0.000 0.746 466 E HN 0.433 nan 8.360 nan 0.000 0.466 467 L N 0.261 121.398 121.223 -0.143 0.000 2.044 467 L HA -0.128 4.212 4.340 -0.000 0.000 0.205 467 L C 2.511 179.226 176.870 -0.258 0.000 1.075 467 L CA 0.572 55.292 54.840 -0.200 0.000 0.747 467 L CB -0.400 41.502 42.059 -0.261 0.000 0.903 467 L HN 0.012 nan 8.230 nan 0.000 0.435 468 V N -0.871 118.803 119.914 -0.400 0.000 2.332 468 V HA -0.298 3.822 4.120 -0.000 0.000 0.248 468 V C 1.849 177.620 176.094 -0.539 0.000 1.055 468 V CA 1.829 63.770 62.300 -0.600 0.000 1.038 468 V CB -0.608 30.651 31.823 -0.939 0.000 0.651 468 V HN 0.370 nan 8.190 nan 0.000 0.450 469 Y N 0.019 120.296 120.300 -0.039 0.000 2.457 469 Y HA 0.480 5.030 4.550 0.000 0.000 0.263 469 Y C 1.776 177.660 175.900 -0.026 0.000 1.164 469 Y CA 0.090 58.181 58.100 -0.015 0.000 1.274 469 Y CB -0.099 38.368 38.460 0.012 0.000 1.097 469 Y HN 0.301 nan 8.280 nan 0.000 0.523 470 G N 0.083 108.901 108.800 0.031 0.000 2.132 470 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.228 470 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.228 470 G C 1.192 176.097 174.900 0.007 0.000 1.000 470 G CA 0.215 45.317 45.100 0.004 0.000 0.693 470 G HN 0.234 nan 8.290 nan 0.000 0.515 471 K N -0.399 120.011 120.400 0.017 0.000 2.356 471 K HA 0.567 4.887 4.320 -0.000 0.000 0.195 471 K C 1.067 177.658 176.600 -0.016 0.000 1.037 471 K CA 1.088 57.382 56.287 0.011 0.000 1.014 471 K CB 0.775 33.295 32.500 0.035 0.000 0.815 471 K HN 1.082 nan 8.250 nan 0.000 0.507 472 A N 0.517 123.313 122.820 -0.040 0.000 2.556 472 A HA 0.423 4.743 4.320 -0.000 0.000 0.294 472 A C -0.413 177.118 177.584 -0.089 0.000 1.091 472 A CA -0.621 51.380 52.037 -0.061 0.000 0.704 472 A CB 1.216 20.177 19.000 -0.064 0.000 1.300 472 A HN -0.084 nan 8.150 nan 0.000 0.406 473 D N -0.127 120.210 120.400 -0.105 0.000 2.301 473 D HA 0.197 4.837 4.640 -0.000 0.000 0.206 473 D C 0.036 176.239 176.300 -0.162 0.000 0.979 473 D CA 1.267 55.185 54.000 -0.137 0.000 0.874 473 D CB 0.720 41.421 40.800 -0.165 0.000 0.968 473 D HN 0.468 nan 8.370 nan 0.000 0.510 474 I N -0.277 120.204 120.570 -0.150 0.000 2.828 474 I HA 0.403 4.573 4.170 -0.000 0.000 0.295 474 I C -2.028 174.020 176.117 -0.116 0.000 1.459 474 I CA -0.762 60.450 61.300 -0.147 0.000 1.015 474 I CB 2.113 40.009 38.000 -0.172 0.000 1.345 474 I HN -0.209 nan 8.210 nan 0.000 0.449 475 A N 7.782 130.540 122.820 -0.104 0.000 2.303 475 A HA 0.817 5.137 4.320 -0.000 0.000 0.320 475 A C -1.056 176.506 177.584 -0.037 0.000 1.192 475 A CA -0.419 51.573 52.037 -0.075 0.000 0.821 475 A CB 0.735 19.692 19.000 -0.071 0.000 1.188 475 A HN 0.570 nan 8.150 nan 0.000 0.492 476 I N 2.426 122.964 120.570 -0.054 0.000 2.495 476 I HA 0.600 4.770 4.170 -0.000 0.000 0.277 476 I C 0.149 176.238 176.117 -0.046 0.000 1.045 476 I CA 0.095 61.357 61.300 -0.063 0.000 1.135 476 I CB 1.305 39.232 38.000 -0.121 0.000 1.241 476 I HN 0.807 nan 8.210 nan 0.000 0.469 477 A N 7.341 130.182 122.820 0.035 0.000 2.586 477 A HA 0.703 5.023 4.320 -0.000 0.000 0.291 477 A C -2.857 174.733 177.584 0.009 0.000 1.062 477 A CA -1.008 51.025 52.037 -0.007 0.000 0.666 477 A CB 1.443 20.406 19.000 -0.061 0.000 1.281 477 A HN 0.325 nan 8.150 nan 0.000 0.421 478 P HA 0.282 nan 4.420 nan 0.000 0.241 478 P C -0.868 175.943 177.300 -0.815 0.000 1.760 478 P CA 0.236 62.596 63.100 -1.233 0.000 1.081 478 P CB -0.320 30.271 31.700 -1.849 0.000 1.975 479 L N 2.614 123.697 121.223 -0.233 0.000 2.262 479 L HA 0.353 4.693 4.340 -0.000 0.000 0.288 479 L C 0.043 177.024 176.870 0.185 0.000 1.035 479 L CA -0.005 54.905 54.840 0.116 0.000 0.820 479 L CB 1.025 43.247 42.059 0.271 0.000 1.204 479 L HN -0.028 nan 8.230 nan 0.000 0.424 480 T N 6.204 120.842 114.554 0.139 0.000 2.851 480 T HA 0.359 4.709 4.350 -0.000 0.000 0.298 480 T C 0.537 175.106 174.700 -0.219 0.000 0.977 480 T CA 0.002 62.129 62.100 0.044 0.000 1.126 480 T CB 0.138 69.002 68.868 -0.007 0.000 0.916 480 T HN 0.389 nan 8.240 nan 0.000 0.529 481 I N 4.532 124.797 120.570 -0.509 0.000 2.436 481 I HA 0.203 4.373 4.170 -0.000 0.000 0.289 481 I C 1.091 176.941 176.117 -0.446 0.000 1.083 481 I CA -0.052 60.677 61.300 -0.953 0.000 1.372 481 I CB 0.081 37.569 38.000 -0.853 0.000 1.408 481 I HN 0.705 nan 8.210 nan 0.000 0.516 482 T N 2.717 117.099 114.554 -0.287 0.000 2.906 482 T HA 0.326 4.676 4.350 -0.000 0.000 0.295 482 T C 0.536 175.228 174.700 -0.013 0.000 1.075 482 T CA -0.900 61.145 62.100 -0.091 0.000 1.005 482 T CB 1.910 70.780 68.868 0.004 0.000 1.136 482 T HN 0.382 nan 8.240 nan 0.000 0.498 483 L N 2.680 123.907 121.223 0.007 0.000 1.990 483 L HA -0.082 4.258 4.340 -0.000 0.000 0.213 483 L C 2.689 179.611 176.870 0.087 0.000 1.072 483 L CA 2.758 57.619 54.840 0.036 0.000 0.755 483 L CB -0.911 41.163 42.059 0.024 0.000 0.889 483 L HN 0.801 nan 8.230 nan 0.000 0.432 484 V N -2.614 117.374 119.914 0.124 0.000 2.490 484 V HA -0.215 3.905 4.120 -0.000 0.000 0.250 484 V C 2.545 178.783 176.094 0.240 0.000 1.061 484 V CA 1.914 64.344 62.300 0.217 0.000 1.064 484 V CB -1.000 30.983 31.823 0.266 0.000 0.670 484 V HN 0.491 nan 8.190 nan 0.000 0.461 485 R N 0.216 120.825 120.500 0.182 0.000 2.093 485 R HA -0.019 4.321 4.340 -0.000 0.000 0.224 485 R C 2.397 178.761 176.300 0.106 0.000 1.101 485 R CA 1.255 57.391 56.100 0.059 0.000 0.979 485 R CB -0.346 30.111 30.300 0.262 0.000 0.877 485 R HN 0.573 nan 8.270 nan 0.000 0.441 486 E N 1.539 121.885 120.200 0.243 0.000 2.209 486 E HA -0.199 4.151 4.350 -0.000 0.000 0.196 486 E C 1.269 177.908 176.600 0.065 0.000 0.993 486 E CA 1.440 57.974 56.400 0.224 0.000 0.819 486 E CB 0.049 29.844 29.700 0.159 0.000 0.745 486 E HN 0.314 nan 8.360 nan 0.000 0.477 487 E N -0.785 119.441 120.200 0.044 0.000 2.268 487 E HA -0.119 4.231 4.350 -0.000 0.000 0.195 487 E C 1.770 178.343 176.600 -0.046 0.000 0.995 487 E CA 1.351 57.762 56.400 0.019 0.000 0.836 487 E CB 0.209 29.947 29.700 0.064 0.000 0.763 487 E HN 0.404 nan 8.360 nan 0.000 0.491 488 V N -1.777 118.049 119.914 -0.147 0.000 3.612 488 V HA 0.269 4.389 4.120 -0.000 0.000 0.268 488 V C 0.751 176.636 176.094 -0.348 0.000 1.365 488 V CA -0.298 61.838 62.300 -0.274 0.000 1.044 488 V CB -0.217 31.320 31.823 -0.477 0.000 0.820 488 V HN 0.120 nan 8.190 nan 0.000 0.444 489 I N -2.692 117.664 120.570 -0.356 0.000 3.264 489 I HA 0.751 4.921 4.170 -0.000 0.000 0.315 489 I C -1.472 174.433 176.117 -0.355 0.000 1.154 489 I CA -0.833 60.222 61.300 -0.409 0.000 0.962 489 I CB 2.131 39.779 38.000 -0.587 0.000 1.265 489 I HN -0.182 nan 8.210 nan 0.000 0.463 490 D N 1.482 121.672 120.400 -0.350 0.000 2.229 490 D HA 0.620 5.260 4.640 -0.000 0.000 0.249 490 D C -1.332 174.763 176.300 -0.342 0.000 1.027 490 D CA 0.333 54.203 54.000 -0.217 0.000 0.923 490 D CB 1.775 42.498 40.800 -0.129 0.000 1.174 490 D HN 0.328 nan 8.370 nan 0.000 0.443 491 F N 0.065 119.998 119.950 -0.028 0.000 2.578 491 F HA 0.232 4.759 4.527 -0.000 0.000 0.311 491 F C 0.762 176.573 175.800 0.019 0.000 1.094 491 F CA -0.932 57.069 58.000 0.001 0.000 0.923 491 F CB 1.553 40.553 39.000 -0.000 0.000 1.230 491 F HN 0.151 nan 8.300 nan 0.000 0.450 492 S N 2.049 117.916 115.700 0.278 0.000 2.589 492 S HA 0.302 4.772 4.470 -0.000 0.000 0.265 492 S C 0.022 174.726 174.600 0.173 0.000 1.342 492 S CA -0.951 57.367 58.200 0.196 0.000 1.005 492 S CB 0.486 63.809 63.200 0.205 0.000 0.909 492 S HN 0.391 nan 8.310 nan 0.000 0.555 493 K N 1.592 122.060 120.400 0.114 0.000 2.494 493 K HA 0.222 4.541 4.320 -0.000 0.000 0.273 493 K C -2.432 174.219 176.600 0.086 0.000 0.970 493 K CA -1.732 54.596 56.287 0.068 0.000 0.963 493 K CB -0.823 31.707 32.500 0.051 0.000 0.913 493 K HN 0.505 nan 8.250 nan 0.000 0.502 494 P HA 0.022 nan 4.420 nan 0.000 0.271 494 P C 0.204 177.517 177.300 0.022 0.000 1.216 494 P CA -0.003 63.051 63.100 -0.077 0.000 0.771 494 P CB 0.099 31.687 31.700 -0.188 0.000 0.864 495 F N 0.898 120.902 119.950 0.091 0.000 2.749 495 F HA 0.498 5.025 4.527 -0.000 0.000 0.300 495 F C 0.442 176.315 175.800 0.121 0.000 1.103 495 F CA -0.229 57.849 58.000 0.129 0.000 1.342 495 F CB 0.203 39.323 39.000 0.201 0.000 1.098 495 F HN 0.115 nan 8.300 nan 0.000 0.586 496 M N 0.499 119.857 119.600 -0.403 0.000 2.414 496 M HA 0.459 4.938 4.480 -0.000 0.000 0.287 496 M C -1.454 174.542 176.300 -0.507 0.000 1.181 496 M CA -0.361 54.745 55.300 -0.322 0.000 0.933 496 M CB 2.141 34.605 32.600 -0.226 0.000 1.732 496 M HN -0.092 nan 8.290 nan 0.000 0.486 497 S N 4.772 120.231 115.700 -0.402 0.000 2.617 497 S HA 0.894 5.364 4.470 -0.000 0.000 0.283 497 S C -1.033 173.273 174.600 -0.489 0.000 1.189 497 S CA -0.811 57.135 58.200 -0.424 0.000 1.036 497 S CB 1.480 64.514 63.200 -0.277 0.000 1.014 497 S HN 0.601 nan 8.310 nan 0.000 0.522 498 L N -1.003 119.929 121.223 -0.486 0.000 2.775 498 L HA 0.971 5.311 4.340 -0.000 0.000 0.263 498 L C -0.631 176.038 176.870 -0.335 0.000 1.017 498 L CA -0.643 53.947 54.840 -0.417 0.000 0.891 498 L CB 1.069 42.798 42.059 -0.551 0.000 1.482 498 L HN 0.784 nan 8.230 nan 0.000 0.410 499 G N 0.538 109.180 108.800 -0.263 0.000 2.660 499 G HA2 0.649 4.609 3.960 -0.000 0.000 0.294 499 G HA3 0.649 4.609 3.960 -0.000 0.000 0.294 499 G C -0.912 173.839 174.900 -0.248 0.000 1.369 499 G CA -0.878 44.059 45.100 -0.271 0.000 0.912 499 G HN 0.677 nan 8.290 nan 0.000 0.479 500 I N 1.499 121.872 120.570 -0.328 0.000 2.752 500 I HA 0.264 4.434 4.170 -0.000 0.000 0.287 500 I C 0.941 176.948 176.117 -0.182 0.000 1.188 500 I CA 0.689 61.821 61.300 -0.280 0.000 1.427 500 I CB 0.950 38.694 38.000 -0.427 0.000 1.365 500 I HN 0.586 nan 8.210 nan 0.000 0.585 501 S N 6.141 121.772 115.700 -0.115 0.000 2.651 501 S HA 0.699 5.169 4.470 -0.000 0.000 0.279 501 S C -0.825 173.746 174.600 -0.049 0.000 1.148 501 S CA -0.998 57.163 58.200 -0.065 0.000 0.837 501 S CB 1.639 64.813 63.200 -0.042 0.000 1.138 501 S HN 0.395 nan 8.310 nan 0.000 0.478 502 I N 1.826 122.381 120.570 -0.025 0.000 2.339 502 I HA 0.381 4.551 4.170 -0.000 0.000 0.290 502 I C -0.213 175.909 176.117 0.009 0.000 0.994 502 I CA -0.488 60.798 61.300 -0.023 0.000 1.191 502 I CB 1.646 39.628 38.000 -0.030 0.000 1.343 502 I HN 0.670 nan 8.210 nan 0.000 0.458 503 M N 8.713 128.335 119.600 0.037 0.000 2.238 503 M HA 0.619 5.099 4.480 -0.000 0.000 0.350 503 M C -1.031 175.321 176.300 0.087 0.000 1.138 503 M CA -0.445 54.910 55.300 0.092 0.000 1.040 503 M CB 1.198 33.907 32.600 0.181 0.000 1.639 503 M HN 0.624 nan 8.290 nan 0.000 0.451 504 I N 1.036 121.649 120.570 0.072 0.000 2.892 504 I HA 0.571 4.740 4.170 -0.000 0.000 0.306 504 I C -0.867 175.295 176.117 0.074 0.000 1.078 504 I CA -1.154 60.185 61.300 0.064 0.000 1.032 504 I CB 1.846 39.867 38.000 0.035 0.000 1.229 504 I HN 0.694 nan 8.210 nan 0.000 0.435 505 K N 3.601 124.048 120.400 0.078 0.000 2.401 505 K HA 0.176 4.496 4.320 -0.000 0.000 0.278 505 K C -0.010 176.619 176.600 0.048 0.000 1.018 505 K CA -0.165 56.161 56.287 0.066 0.000 0.981 505 K CB 0.668 33.209 32.500 0.069 0.000 0.933 505 K HN 0.609 nan 8.250 nan 0.000 0.477 631 T N 4.335 118.902 114.554 0.023 0.000 2.867 631 T HA 0.364 4.714 4.350 -0.000 0.000 0.297 631 T C -1.965 172.742 174.700 0.011 0.000 0.989 631 T CA -0.112 62.001 62.100 0.021 0.000 1.159 631 T CB 1.529 70.413 68.868 0.027 0.000 0.928 631 T HN 0.067 nan 8.240 nan 0.000 0.538 632 P HA 0.297 nan 4.420 nan 0.000 0.226 632 P C -0.877 176.418 177.300 -0.008 0.000 1.783 632 P CA -0.093 63.008 63.100 0.001 0.000 0.980 632 P CB -0.260 31.441 31.700 0.002 0.000 1.967 633 I N 1.023 121.586 120.570 -0.011 0.000 2.534 633 I HA 0.271 4.441 4.170 -0.000 0.000 0.288 633 I C 1.044 177.149 176.117 -0.019 0.000 1.077 633 I CA -0.672 60.613 61.300 -0.025 0.000 1.051 633 I CB 1.804 39.779 38.000 -0.041 0.000 1.234 633 I HN 0.080 nan 8.210 nan 0.000 0.425 634 E N 3.600 123.788 120.200 -0.020 0.000 2.562 634 E HA 0.398 4.748 4.350 -0.000 0.000 0.214 634 E C 0.386 176.980 176.600 -0.010 0.000 0.979 634 E CA 0.536 56.929 56.400 -0.012 0.000 1.002 634 E CB 0.707 30.403 29.700 -0.007 0.000 1.048 634 E HN 0.724 nan 8.360 nan 0.000 0.488 635 S N -3.291 112.397 115.700 -0.019 0.000 2.595 635 S HA 0.655 5.125 4.470 -0.000 0.000 0.270 635 S C 1.273 175.866 174.600 -0.012 0.000 1.145 635 S CA 0.038 58.237 58.200 -0.002 0.000 0.825 635 S CB 1.009 64.211 63.200 0.004 0.000 1.107 635 S HN 0.880 nan 8.310 nan 0.000 0.461 636 A N 0.979 123.828 122.820 0.047 0.000 1.908 636 A HA 0.139 4.458 4.320 -0.000 0.000 0.218 636 A C 2.300 179.898 177.584 0.023 0.000 1.181 636 A CA 2.577 54.662 52.037 0.080 0.000 0.627 636 A CB -2.036 17.167 19.000 0.339 0.000 0.818 636 A HN 1.485 nan 8.150 nan 0.000 0.445 637 E N 0.397 120.611 120.200 0.022 0.000 2.070 637 E HA -0.324 4.026 4.350 -0.000 0.000 0.197 637 E C 1.633 178.214 176.600 -0.031 0.000 1.004 637 E CA 1.871 58.267 56.400 -0.007 0.000 0.805 637 E CB -1.115 28.576 29.700 -0.015 0.000 0.744 637 E HN 0.670 nan 8.360 nan 0.000 0.451 638 D N 0.315 120.690 120.400 -0.041 0.000 2.106 638 D HA -0.128 4.511 4.640 -0.000 0.000 0.191 638 D C 2.122 178.366 176.300 -0.093 0.000 0.997 638 D CA 1.300 55.267 54.000 -0.055 0.000 0.834 638 D CB -0.464 40.306 40.800 -0.050 0.000 0.956 638 D HN 0.431 nan 8.370 nan 0.000 0.448 639 L N 0.869 121.988 121.223 -0.173 0.000 2.043 639 L HA -0.220 4.120 4.340 -0.000 0.000 0.212 639 L C 2.555 179.282 176.870 -0.238 0.000 1.075 639 L CA 1.621 56.253 54.840 -0.345 0.000 0.752 639 L CB -0.590 41.010 42.059 -0.765 0.000 0.891 639 L HN 0.117 nan 8.230 nan 0.000 0.432 640 S N -0.612 115.007 115.700 -0.136 0.000 2.423 640 S HA -0.164 4.306 4.470 -0.000 0.000 0.231 640 S C 1.731 176.335 174.600 0.007 0.000 1.014 640 S CA 0.793 58.997 58.200 0.008 0.000 0.965 640 S CB -0.225 63.011 63.200 0.060 0.000 0.785 640 S HN 0.410 nan 8.310 nan 0.000 0.495 641 K N 0.847 121.234 120.400 -0.021 0.000 2.404 641 K HA 0.156 4.476 4.320 -0.000 0.000 0.194 641 K C 0.300 176.884 176.600 -0.025 0.000 1.023 641 K CA 0.041 56.318 56.287 -0.017 0.000 1.094 641 K CB 0.206 32.696 32.500 -0.017 0.000 0.841 641 K HN 0.704 nan 8.250 nan 0.000 0.523 642 Q N -1.535 118.243 119.800 -0.038 0.000 2.553 642 Q HA 0.273 4.612 4.340 -0.000 0.000 0.293 642 Q C 0.232 176.183 176.000 -0.082 0.000 1.038 642 Q CA -0.852 54.925 55.803 -0.044 0.000 0.777 642 Q CB 1.252 29.971 28.738 -0.031 0.000 1.487 642 Q HN -0.030 nan 8.270 nan 0.000 0.426 643 T N -4.181 110.327 114.554 -0.077 0.000 2.986 643 T HA 0.147 4.497 4.350 -0.000 0.000 0.264 643 T C 1.065 175.733 174.700 -0.053 0.000 0.964 643 T CA 0.464 62.492 62.100 -0.120 0.000 0.895 643 T CB 0.102 68.919 68.868 -0.084 0.000 1.163 643 T HN 0.545 nan 8.240 nan 0.000 0.517 644 E N 2.109 122.297 120.200 -0.020 0.000 2.085 644 E HA 0.018 4.368 4.350 -0.000 0.000 0.194 644 E C 0.196 176.814 176.600 0.030 0.000 0.994 644 E CA 0.961 57.365 56.400 0.007 0.000 0.801 644 E CB -0.407 29.298 29.700 0.007 0.000 0.743 644 E HN 0.696 nan 8.360 nan 0.000 0.453 645 I N 1.388 121.981 120.570 0.038 0.000 2.307 645 I HA 0.313 4.483 4.170 -0.000 0.000 0.289 645 I C -0.018 176.174 176.117 0.125 0.000 1.021 645 I CA -0.732 60.615 61.300 0.078 0.000 1.224 645 I CB 1.270 39.305 38.000 0.058 0.000 1.376 645 I HN 0.107 nan 8.210 nan 0.000 0.470 646 A N 7.075 129.985 122.820 0.149 0.000 2.366 646 A HA 0.600 4.919 4.320 -0.000 0.000 0.249 646 A C -0.851 176.818 177.584 0.141 0.000 1.084 646 A CA 0.151 52.292 52.037 0.173 0.000 0.794 646 A CB 0.282 19.436 19.000 0.257 0.000 1.034 646 A HN 0.710 nan 8.150 nan 0.000 0.491 647 Y N -2.126 118.205 120.300 0.051 0.000 2.552 647 Y HA 0.738 5.288 4.550 -0.000 0.000 0.337 647 Y C -0.014 175.815 175.900 -0.119 0.000 1.094 647 Y CA -0.518 57.424 58.100 -0.264 0.000 1.028 647 Y CB 0.732 39.081 38.460 -0.184 0.000 1.321 647 Y HN 1.111 nan 8.280 nan 0.000 0.456 648 G N 0.070 108.860 108.800 -0.017 0.000 2.682 648 G HA2 0.671 4.631 3.960 -0.000 0.000 0.303 648 G HA3 0.671 4.631 3.960 -0.000 0.000 0.303 648 G C -1.262 173.820 174.900 0.303 0.000 1.341 648 G CA -0.391 44.755 45.100 0.077 0.000 0.784 648 G HN 1.280 nan 8.290 nan 0.000 0.497 649 T N -2.805 112.029 114.554 0.467 0.000 2.754 649 T HA 0.634 4.984 4.350 -0.000 0.000 0.296 649 T C -1.169 173.919 174.700 0.646 0.000 1.205 649 T CA -0.615 61.770 62.100 0.474 0.000 1.009 649 T CB 1.483 70.592 68.868 0.401 0.000 1.368 649 T HN 1.151 nan 8.240 nan 0.000 0.509 650 L N 1.843 123.353 121.223 0.478 0.000 2.380 650 L HA 0.456 4.796 4.340 -0.000 0.000 0.273 650 L C -0.314 176.736 176.870 0.299 0.000 1.138 650 L CA 0.112 55.199 54.840 0.412 0.000 0.832 650 L CB -0.034 42.221 42.059 0.326 0.000 1.124 650 L HN 0.636 nan 8.230 nan 0.000 0.454 651 D N 2.792 123.341 120.400 0.247 0.000 2.399 651 D HA 0.116 4.756 4.640 -0.000 0.000 0.241 651 D C 0.615 176.990 176.300 0.125 0.000 1.133 651 D CA 0.778 54.849 54.000 0.118 0.000 0.890 651 D CB 0.869 41.730 40.800 0.102 0.000 1.201 651 D HN 0.728 nan 8.370 nan 0.000 0.432 652 S N -0.456 115.289 115.700 0.074 0.000 3.561 652 S HA -0.108 4.362 4.470 -0.000 0.000 0.318 652 S C 0.470 175.171 174.600 0.169 0.000 1.181 652 S CA 0.744 59.009 58.200 0.108 0.000 0.916 652 S CB -1.361 61.910 63.200 0.118 0.000 0.966 652 S HN 0.763 nan 8.310 nan 0.000 0.550 653 G N 0.568 109.447 108.800 0.131 0.000 2.816 653 G HA2 0.641 4.601 3.960 -0.000 0.000 0.288 653 G HA3 0.641 4.601 3.960 -0.000 0.000 0.288 653 G C 0.626 175.558 174.900 0.053 0.000 1.334 653 G CA 0.047 45.201 45.100 0.089 0.000 0.978 653 G HN 0.656 nan 8.290 nan 0.000 0.493 654 S N -1.276 114.423 115.700 -0.003 0.000 2.428 654 S HA -0.085 4.385 4.470 -0.000 0.000 0.230 654 S C 2.000 176.612 174.600 0.020 0.000 1.014 654 S CA 1.888 60.093 58.200 0.008 0.000 0.957 654 S CB -0.368 62.813 63.200 -0.032 0.000 0.784 654 S HN 0.444 nan 8.310 nan 0.000 0.499 655 T N 2.272 116.837 114.554 0.017 0.000 2.737 655 T HA -0.029 4.321 4.350 -0.000 0.000 0.265 655 T C 1.751 176.630 174.700 0.299 0.000 1.038 655 T CA 1.585 63.746 62.100 0.101 0.000 1.144 655 T CB -0.276 68.640 68.868 0.079 0.000 0.866 655 T HN 0.535 nan 8.240 nan 0.000 0.434 656 K N 1.071 121.611 120.400 0.233 0.000 2.057 656 K HA -0.121 4.199 4.320 -0.000 0.000 0.207 656 K C 2.717 179.312 176.600 -0.009 0.000 1.049 656 K CA 1.656 58.074 56.287 0.219 0.000 0.931 656 K CB -0.176 32.398 32.500 0.124 0.000 0.714 656 K HN 0.428 nan 8.250 nan 0.000 0.440 657 E N 0.643 120.831 120.200 -0.021 0.000 2.110 657 E HA -0.216 4.134 4.350 -0.000 0.000 0.193 657 E C 1.603 178.122 176.600 -0.135 0.000 0.988 657 E CA 1.427 57.763 56.400 -0.106 0.000 0.804 657 E CB -0.984 28.707 29.700 -0.015 0.000 0.745 657 E HN 0.500 nan 8.360 nan 0.000 0.458 658 F N 0.100 119.928 119.950 -0.204 0.000 2.102 658 F HA -0.021 4.505 4.527 -0.000 0.000 0.298 658 F C 2.083 177.653 175.800 -0.383 0.000 1.105 658 F CA 1.867 59.683 58.000 -0.307 0.000 1.239 658 F CB -0.296 38.456 39.000 -0.412 0.000 0.991 658 F HN 0.184 nan 8.300 nan 0.000 0.474 659 F N 0.645 120.471 119.950 -0.207 0.000 2.146 659 F HA -0.093 4.434 4.527 -0.000 0.000 0.298 659 F C 2.745 178.110 175.800 -0.725 0.000 1.096 659 F CA 1.797 59.636 58.000 -0.269 0.000 1.275 659 F CB -0.848 38.253 39.000 0.169 0.000 1.008 659 F HN -0.106 nan 8.300 nan 0.000 0.480 660 R N 0.700 120.556 120.500 -1.073 0.000 2.091 660 R HA -0.136 4.204 4.340 -0.000 0.000 0.238 660 R C 2.040 177.902 176.300 -0.729 0.000 1.136 660 R CA 1.575 56.690 56.100 -1.643 0.000 0.959 660 R CB -0.141 29.443 30.300 -1.192 0.000 0.856 660 R HN 0.212 nan 8.270 nan 0.000 0.437 661 R N -0.190 120.012 120.500 -0.497 0.000 2.276 661 R HA 0.113 4.453 4.340 -0.000 0.000 0.196 661 R C 0.648 176.770 176.300 -0.296 0.000 0.961 661 R CA -0.009 55.901 56.100 -0.316 0.000 1.024 661 R CB 0.279 30.434 30.300 -0.243 0.000 0.940 661 R HN -0.005 nan 8.270 nan 0.000 0.480 662 S N 0.992 116.452 115.700 -0.400 0.000 2.549 662 S HA 0.070 4.540 4.470 -0.000 0.000 0.283 662 S C 0.743 175.267 174.600 -0.126 0.000 1.320 662 S CA -0.032 57.953 58.200 -0.358 0.000 1.058 662 S CB 0.690 63.600 63.200 -0.483 0.000 0.882 662 S HN 0.163 nan 8.310 nan 0.000 0.498 663 K N 3.473 123.817 120.400 -0.093 0.000 2.358 663 K HA 0.275 4.595 4.320 -0.000 0.000 0.200 663 K C -0.186 176.397 176.600 -0.028 0.000 1.030 663 K CA -0.028 56.238 56.287 -0.035 0.000 1.097 663 K CB 0.217 32.696 32.500 -0.035 0.000 0.862 663 K HN 0.592 nan 8.250 nan 0.000 0.534 664 I N 1.645 122.193 120.570 -0.036 0.000 2.598 664 I HA -0.074 4.096 4.170 -0.000 0.000 0.284 664 I C 1.600 177.654 176.117 -0.104 0.000 1.140 664 I CA -0.247 60.998 61.300 -0.093 0.000 1.420 664 I CB 1.231 39.149 38.000 -0.137 0.000 1.387 664 I HN 0.139 nan 8.210 nan 0.000 0.553 665 A N 6.385 129.140 122.820 -0.108 0.000 1.883 665 A HA -0.169 4.150 4.320 -0.000 0.000 0.217 665 A C 2.262 179.828 177.584 -0.030 0.000 1.186 665 A CA 2.079 54.088 52.037 -0.047 0.000 0.624 665 A CB -0.691 18.282 19.000 -0.045 0.000 0.822 665 A HN 0.671 nan 8.150 nan 0.000 0.444 666 V N -0.863 118.964 119.914 -0.146 0.000 2.332 666 V HA -0.219 3.901 4.120 -0.000 0.000 0.248 666 V C 2.263 178.448 176.094 0.152 0.000 1.055 666 V CA 2.498 64.748 62.300 -0.083 0.000 1.038 666 V CB -0.761 30.934 31.823 -0.214 0.000 0.651 666 V HN 0.511 nan 8.190 nan 0.000 0.450 667 F N 0.943 121.013 119.950 0.200 0.000 2.206 667 F HA 0.006 4.533 4.527 -0.000 0.000 0.298 667 F C 2.206 178.229 175.800 0.370 0.000 1.090 667 F CA 1.368 59.571 58.000 0.339 0.000 1.323 667 F CB -1.392 37.672 39.000 0.106 0.000 1.028 667 F HN 0.376 nan 8.300 nan 0.000 0.492 668 D N 0.407 121.027 120.400 0.367 0.000 2.123 668 D HA -0.223 4.417 4.640 -0.000 0.000 0.196 668 D C 2.277 178.784 176.300 0.345 0.000 0.992 668 D CA 1.534 55.725 54.000 0.319 0.000 0.833 668 D CB -0.070 40.834 40.800 0.174 0.000 0.954 668 D HN 0.184 nan 8.370 nan 0.000 0.455 669 K N -0.496 120.068 120.400 0.274 0.000 2.057 669 K HA -0.167 4.153 4.320 -0.000 0.000 0.207 669 K C 2.174 178.966 176.600 0.320 0.000 1.049 669 K CA 1.310 57.739 56.287 0.237 0.000 0.931 669 K CB -0.086 32.514 32.500 0.166 0.000 0.714 669 K HN 0.239 nan 8.250 nan 0.000 0.440 670 M N -0.434 119.424 119.600 0.430 0.000 2.132 670 M HA -0.182 4.298 4.480 -0.000 0.000 0.263 670 M C 2.098 178.681 176.300 0.472 0.000 1.065 670 M CA 1.494 57.110 55.300 0.528 0.000 1.122 670 M CB -0.447 32.480 32.600 0.546 0.000 1.365 670 M HN 0.413 nan 8.290 nan 0.000 0.411 671 W N 1.221 122.716 121.300 0.325 0.000 2.358 671 W HA -0.181 4.478 4.660 -0.000 0.000 0.303 671 W C 1.674 178.292 176.519 0.165 0.000 1.208 671 W CA 1.714 59.206 57.345 0.246 0.000 1.274 671 W CB -0.295 29.336 29.460 0.284 0.000 1.138 671 W HN 0.159 nan 8.180 nan 0.000 0.515 672 T N 0.477 115.087 114.554 0.093 0.000 2.759 672 T HA -0.317 4.033 4.350 -0.000 0.000 0.269 672 T C 1.310 175.939 174.700 -0.119 0.000 1.042 672 T CA 2.068 64.135 62.100 -0.055 0.000 1.140 672 T CB -0.860 68.059 68.868 0.086 0.000 0.864 672 T HN 0.385 nan 8.240 nan 0.000 0.455 673 Y N 1.486 121.711 120.300 -0.124 0.000 2.133 673 Y HA -0.034 4.516 4.550 -0.000 0.000 0.287 673 Y C 2.292 177.998 175.900 -0.324 0.000 1.134 673 Y CA 1.247 59.234 58.100 -0.189 0.000 1.133 673 Y CB -0.502 37.868 38.460 -0.149 0.000 0.987 673 Y HN 0.087 nan 8.280 nan 0.000 0.502 674 M N 0.863 120.016 119.600 -0.746 0.000 2.159 674 M HA -0.193 4.287 4.480 -0.000 0.000 0.263 674 M C 2.303 178.146 176.300 -0.763 0.000 1.063 674 M CA 2.172 56.893 55.300 -0.965 0.000 1.110 674 M CB -0.413 31.916 32.600 -0.452 0.000 1.374 674 M HN 0.385 nan 8.290 nan 0.000 0.411 675 R N -0.863 119.150 120.500 -0.812 0.000 2.193 675 R HA -0.030 4.310 4.340 -0.000 0.000 0.229 675 R C 1.176 177.267 176.300 -0.348 0.000 1.110 675 R CA 1.589 57.278 56.100 -0.685 0.000 0.988 675 R CB -0.378 29.274 30.300 -1.080 0.000 0.871 675 R HN 0.140 nan 8.270 nan 0.000 0.458 676 S N -0.272 115.188 115.700 -0.400 0.000 2.666 676 S HA 0.345 4.814 4.470 -0.000 0.000 0.239 676 S C 0.268 174.695 174.600 -0.288 0.000 1.031 676 S CA -0.122 57.917 58.200 -0.267 0.000 1.015 676 S CB 1.108 64.187 63.200 -0.201 0.000 0.981 676 S HN 0.512 nan 8.310 nan 0.000 0.547 677 A N 1.976 124.507 122.820 -0.482 0.000 2.498 677 A HA 0.379 4.699 4.320 -0.000 0.000 0.239 677 A C 0.069 177.493 177.584 -0.266 0.000 1.068 677 A CA 0.349 52.108 52.037 -0.463 0.000 0.766 677 A CB 0.202 18.677 19.000 -0.875 0.000 1.003 677 A HN 0.413 nan 8.150 nan 0.000 0.497 678 E N 1.917 122.020 120.200 -0.161 0.000 2.256 678 E HA 0.445 4.795 4.350 -0.000 0.000 0.268 678 E C -2.188 174.370 176.600 -0.070 0.000 0.877 678 E CA -1.577 54.763 56.400 -0.101 0.000 0.757 678 E CB 1.400 31.058 29.700 -0.069 0.000 1.183 678 E HN 0.739 nan 8.360 nan 0.000 0.418 679 P HA 0.025 nan 4.420 nan 0.000 0.274 679 P C -0.170 177.063 177.300 -0.112 0.000 1.260 679 P CA -0.526 62.530 63.100 -0.073 0.000 0.793 679 P CB 0.645 32.309 31.700 -0.060 0.000 1.048 680 S N -0.420 115.225 115.700 -0.093 0.000 2.563 680 S HA 0.013 4.483 4.470 -0.000 0.000 0.294 680 S C 1.175 175.661 174.600 -0.189 0.000 1.279 680 S CA -0.268 57.862 58.200 -0.116 0.000 1.069 680 S CB -0.225 62.987 63.200 0.021 0.000 0.828 680 S HN 0.347 nan 8.310 nan 0.000 0.497 681 V N 3.622 123.290 119.914 -0.409 0.000 3.623 681 V HA 0.387 4.507 4.120 -0.000 0.000 0.271 681 V C 0.186 176.127 176.094 -0.256 0.000 1.248 681 V CA -0.032 62.075 62.300 -0.321 0.000 1.156 681 V CB -1.239 30.323 31.823 -0.434 0.000 0.870 681 V HN 0.622 nan 8.190 nan 0.000 0.453 682 F N 1.626 121.624 119.950 0.081 0.000 2.375 682 F HA 0.681 5.208 4.527 -0.001 0.000 0.333 682 F C 0.382 176.243 175.800 0.103 0.000 1.104 682 F CA -0.729 57.352 58.000 0.135 0.000 1.149 682 F CB 1.406 40.472 39.000 0.111 0.000 1.190 682 F HN 0.044 nan 8.300 nan 0.000 0.533 683 V N 0.626 120.749 119.914 0.347 0.000 3.019 683 V HA 0.609 4.729 4.120 -0.000 0.000 0.317 683 V C 0.431 176.642 176.094 0.195 0.000 1.094 683 V CA -1.051 61.361 62.300 0.186 0.000 1.000 683 V CB 2.146 34.012 31.823 0.072 0.000 1.060 683 V HN 0.788 nan 8.190 nan 0.000 0.443 684 R N 0.492 121.067 120.500 0.126 0.000 2.223 684 R HA 0.257 4.597 4.340 -0.000 0.000 0.198 684 R C 0.448 176.829 176.300 0.134 0.000 0.984 684 R CA 1.042 57.214 56.100 0.120 0.000 1.018 684 R CB 0.365 30.712 30.300 0.078 0.000 0.945 684 R HN 0.985 nan 8.270 nan 0.000 0.479 685 T N -4.143 110.488 114.554 0.130 0.000 2.883 685 T HA 0.257 4.607 4.350 -0.000 0.000 0.301 685 T C 0.666 175.470 174.700 0.173 0.000 1.158 685 T CA -0.848 61.342 62.100 0.150 0.000 1.007 685 T CB 2.006 70.933 68.868 0.099 0.000 1.186 685 T HN -0.186 nan 8.240 nan 0.000 0.499 686 S N 0.934 116.778 115.700 0.240 0.000 2.374 686 S HA -0.118 4.352 4.470 -0.000 0.000 0.227 686 S C 2.479 177.170 174.600 0.152 0.000 1.037 686 S CA 1.475 59.848 58.200 0.288 0.000 1.024 686 S CB -0.924 62.470 63.200 0.323 0.000 0.861 686 S HN 0.985 nan 8.310 nan 0.000 0.456 687 A N 1.191 124.081 122.820 0.117 0.000 1.978 687 A HA -0.177 4.143 4.320 -0.000 0.000 0.220 687 A C 2.050 179.633 177.584 -0.001 0.000 1.170 687 A CA 1.719 53.798 52.037 0.070 0.000 0.636 687 A CB -0.544 18.499 19.000 0.070 0.000 0.810 687 A HN 0.615 nan 8.150 nan 0.000 0.448 688 E N -0.590 119.596 120.200 -0.024 0.000 2.072 688 E HA -0.095 4.255 4.350 -0.000 0.000 0.191 688 E C 2.071 178.549 176.600 -0.204 0.000 0.985 688 E CA 0.913 57.266 56.400 -0.079 0.000 0.801 688 E CB -0.371 29.304 29.700 -0.041 0.000 0.750 688 E HN 0.522 nan 8.360 nan 0.000 0.452 689 G N 0.484 109.053 108.800 -0.386 0.000 2.402 689 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.216 689 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.216 689 G C 1.643 176.247 174.900 -0.494 0.000 1.162 689 G CA 0.842 45.418 45.100 -0.874 0.000 0.777 689 G HN 0.213 nan 8.290 nan 0.000 0.539 690 V N 1.625 121.390 119.914 -0.249 0.000 2.295 690 V HA -0.151 3.969 4.120 -0.000 0.000 0.246 690 V C 3.335 179.431 176.094 0.003 0.000 1.049 690 V CA 2.042 64.344 62.300 0.004 0.000 1.024 690 V CB -0.893 30.984 31.823 0.091 0.000 0.648 690 V HN 0.468 nan 8.190 nan 0.000 0.447 691 A N -0.144 122.655 122.820 -0.035 0.000 1.933 691 A HA -0.269 4.051 4.320 -0.000 0.000 0.218 691 A C 2.382 179.937 177.584 -0.049 0.000 1.175 691 A CA 2.131 54.150 52.037 -0.029 0.000 0.628 691 A CB -0.558 18.420 19.000 -0.036 0.000 0.814 691 A HN 0.490 nan 8.150 nan 0.000 0.444 692 R N -0.568 119.863 120.500 -0.115 0.000 2.081 692 R HA -0.082 4.258 4.340 -0.000 0.000 0.235 692 R C 1.949 178.248 176.300 -0.001 0.000 1.131 692 R CA 1.616 57.605 56.100 -0.184 0.000 0.960 692 R CB -0.402 29.588 30.300 -0.516 0.000 0.856 692 R HN 0.309 nan 8.270 nan 0.000 0.436 693 V N 0.813 120.818 119.914 0.153 0.000 2.295 693 V HA -0.259 3.861 4.120 -0.000 0.000 0.246 693 V C 2.313 178.482 176.094 0.126 0.000 1.049 693 V CA 2.036 64.482 62.300 0.243 0.000 1.024 693 V CB -0.483 31.484 31.823 0.239 0.000 0.648 693 V HN 0.373 nan 8.190 nan 0.000 0.447 694 R N -0.141 120.405 120.500 0.077 0.000 2.115 694 R HA -0.098 4.242 4.340 -0.000 0.000 0.230 694 R C 2.082 178.405 176.300 0.037 0.000 1.111 694 R CA 1.107 57.239 56.100 0.053 0.000 0.976 694 R CB -0.172 30.152 30.300 0.039 0.000 0.870 694 R HN 0.465 nan 8.270 nan 0.000 0.445 695 K N -0.633 119.781 120.400 0.023 0.000 2.374 695 K HA 0.145 4.465 4.320 -0.000 0.000 0.196 695 K C 0.891 177.501 176.600 0.016 0.000 1.023 695 K CA 0.134 56.426 56.287 0.009 0.000 1.103 695 K CB 0.812 33.303 32.500 -0.015 0.000 0.848 695 K HN -0.077 nan 8.250 nan 0.000 0.528 696 S N 0.716 116.440 115.700 0.041 0.000 2.557 696 S HA 0.096 4.566 4.470 -0.000 0.000 0.223 696 S C -0.256 174.382 174.600 0.062 0.000 0.969 696 S CA -0.124 58.108 58.200 0.054 0.000 0.927 696 S CB 0.102 63.360 63.200 0.097 0.000 0.806 696 S HN 0.219 nan 8.310 nan 0.000 0.489 697 K N 0.550 120.981 120.400 0.052 0.000 3.071 697 K HA -0.209 4.111 4.320 -0.000 0.000 0.265 697 K C 0.778 177.409 176.600 0.052 0.000 1.060 697 K CA 0.363 56.676 56.287 0.044 0.000 0.767 697 K CB -2.100 30.420 32.500 0.033 0.000 1.241 697 K HN 0.550 nan 8.250 nan 0.000 0.486 698 G N -0.352 108.489 108.800 0.069 0.000 2.179 698 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.260 698 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.260 698 G C 0.535 175.484 174.900 0.081 0.000 0.977 698 G CA 0.508 45.649 45.100 0.069 0.000 0.641 698 G HN 0.216 nan 8.290 nan 0.000 0.533 699 K N -0.766 119.696 120.400 0.103 0.000 2.387 699 K HA 0.308 4.628 4.320 -0.000 0.000 0.198 699 K C -0.195 176.527 176.600 0.203 0.000 1.022 699 K CA -0.190 56.167 56.287 0.117 0.000 1.128 699 K CB 0.491 33.045 32.500 0.090 0.000 0.853 699 K HN 0.547 nan 8.250 nan 0.000 0.523 700 Y N 0.304 120.643 120.300 0.065 0.000 2.421 700 Y HA 0.496 5.046 4.550 0.001 0.000 0.339 700 Y C -1.409 174.565 175.900 0.123 0.000 0.996 700 Y CA -1.244 56.912 58.100 0.092 0.000 1.046 700 Y CB 1.656 40.153 38.460 0.061 0.000 1.226 700 Y HN -0.005 nan 8.280 nan 0.000 0.445 701 A N 4.769 127.352 122.820 -0.395 0.000 2.374 701 A HA 0.675 4.995 4.320 -0.000 0.000 0.317 701 A C -2.477 174.858 177.584 -0.414 0.000 1.094 701 A CA -0.584 51.313 52.037 -0.234 0.000 0.765 701 A CB 1.040 19.976 19.000 -0.108 0.000 1.268 701 A HN 0.681 nan 8.150 nan 0.000 0.438 702 Y N 1.650 121.812 120.300 -0.230 0.000 2.350 702 Y HA 0.613 5.163 4.550 0.000 0.000 0.338 702 Y C -1.204 174.699 175.900 0.004 0.000 0.961 702 Y CA -1.351 56.695 58.100 -0.089 0.000 1.100 702 Y CB 1.433 39.977 38.460 0.141 0.000 1.179 702 Y HN 0.559 nan 8.280 nan 0.000 0.454 703 L N 8.211 129.245 121.223 -0.314 0.000 2.257 703 L HA 0.577 4.917 4.340 -0.000 0.000 0.290 703 L C -0.589 175.961 176.870 -0.532 0.000 1.044 703 L CA -0.393 54.289 54.840 -0.264 0.000 0.810 703 L CB 0.508 42.539 42.059 -0.045 0.000 1.193 703 L HN 0.685 nan 8.230 nan 0.000 0.425 704 L N -0.045 120.948 121.223 -0.383 0.000 2.630 704 L HA 0.635 4.975 4.340 -0.000 0.000 0.258 704 L C -0.923 175.875 176.870 -0.121 0.000 1.072 704 L CA -1.084 53.570 54.840 -0.309 0.000 0.885 704 L CB 1.916 43.772 42.059 -0.340 0.000 1.502 704 L HN 0.321 nan 8.230 nan 0.000 0.406 705 E N 0.517 120.686 120.200 -0.051 0.000 2.373 705 E HA 0.122 4.472 4.350 -0.000 0.000 0.267 705 E C 0.839 177.460 176.600 0.035 0.000 1.032 705 E CA 0.391 56.775 56.400 -0.027 0.000 0.889 705 E CB 1.428 31.142 29.700 0.023 0.000 0.984 705 E HN 0.757 nan 8.360 nan 0.000 0.425 706 S N 1.507 117.197 115.700 -0.016 0.000 2.387 706 S HA -0.259 4.211 4.470 -0.000 0.000 0.230 706 S C 1.941 176.607 174.600 0.110 0.000 1.035 706 S CA 1.854 60.063 58.200 0.015 0.000 1.014 706 S CB -0.824 62.344 63.200 -0.053 0.000 0.836 706 S HN 0.727 nan 8.310 nan 0.000 0.466 707 T N 0.665 115.303 114.554 0.139 0.000 2.708 707 T HA -0.065 4.285 4.350 -0.000 0.000 0.266 707 T C 1.752 176.806 174.700 0.589 0.000 1.037 707 T CA 1.609 63.892 62.100 0.304 0.000 1.146 707 T CB -0.609 68.481 68.868 0.370 0.000 0.865 707 T HN 0.291 nan 8.240 nan 0.000 0.435 708 M N 1.924 121.810 119.600 0.478 0.000 2.132 708 M HA 0.105 4.585 4.480 -0.000 0.000 0.263 708 M C 2.319 178.843 176.300 0.373 0.000 1.065 708 M CA 1.009 56.575 55.300 0.444 0.000 1.122 708 M CB -0.979 31.837 32.600 0.360 0.000 1.365 708 M HN 0.196 nan 8.290 nan 0.000 0.411 709 N N 0.512 119.375 118.700 0.273 0.000 2.104 709 N HA -0.171 4.569 4.740 -0.000 0.000 0.190 709 N C 1.516 177.159 175.510 0.222 0.000 1.024 709 N CA 1.570 54.745 53.050 0.210 0.000 0.853 709 N CB -0.018 38.546 38.487 0.129 0.000 1.008 709 N HN 0.480 nan 8.380 nan 0.000 0.424 710 E N -1.428 118.933 120.200 0.269 0.000 2.152 710 E HA -0.159 4.191 4.350 -0.000 0.000 0.192 710 E C 1.564 178.362 176.600 0.330 0.000 0.983 710 E CA 0.507 57.065 56.400 0.264 0.000 0.818 710 E CB -0.179 29.666 29.700 0.242 0.000 0.758 710 E HN 0.439 nan 8.360 nan 0.000 0.467 711 Y N 1.387 121.868 120.300 0.303 0.000 2.114 711 Y HA -0.229 4.321 4.550 -0.001 0.000 0.284 711 Y C 1.920 177.850 175.900 0.049 0.000 1.143 711 Y CA 1.374 59.519 58.100 0.075 0.000 1.135 711 Y CB -0.043 38.312 38.460 -0.173 0.000 0.980 711 Y HN -0.030 nan 8.280 nan 0.000 0.499 712 I N 0.666 121.279 120.570 0.071 0.000 2.315 712 I HA -0.248 3.922 4.170 -0.000 0.000 0.248 712 I C 2.352 178.447 176.117 -0.038 0.000 1.117 712 I CA 1.662 62.948 61.300 -0.023 0.000 1.404 712 I CB -1.257 36.823 38.000 0.134 0.000 1.071 712 I HN 0.416 nan 8.210 nan 0.000 0.419 713 E N 0.995 121.212 120.200 0.029 0.000 2.209 713 E HA -0.225 4.125 4.350 -0.000 0.000 0.196 713 E C 1.271 177.865 176.600 -0.011 0.000 0.993 713 E CA 0.974 57.390 56.400 0.028 0.000 0.819 713 E CB 0.125 29.862 29.700 0.062 0.000 0.745 713 E HN 0.556 nan 8.360 nan 0.000 0.477 714 Q N 0.224 119.992 119.800 -0.053 0.000 2.211 714 Q HA 0.162 4.502 4.340 -0.000 0.000 0.231 714 Q C -0.717 175.191 176.000 -0.153 0.000 0.865 714 Q CA -0.166 55.594 55.803 -0.071 0.000 0.997 714 Q CB 0.675 29.393 28.738 -0.035 0.000 1.101 714 Q HN -0.070 nan 8.270 nan 0.000 0.468 715 R N 0.719 121.116 120.500 -0.172 0.000 2.686 715 R HA 0.381 4.721 4.340 -0.000 0.000 0.286 715 R C -0.379 175.872 176.300 -0.083 0.000 0.969 715 R CA -0.831 55.164 56.100 -0.173 0.000 0.898 715 R CB 1.254 31.392 30.300 -0.271 0.000 1.183 715 R HN 0.031 nan 8.270 nan 0.000 0.456 716 K N 2.603 122.970 120.400 -0.055 0.000 2.559 716 K HA -0.024 4.296 4.320 -0.000 0.000 0.279 716 K C -1.388 175.201 176.600 -0.018 0.000 0.967 716 K CA -0.483 55.788 56.287 -0.026 0.000 1.000 716 K CB 0.411 32.901 32.500 -0.015 0.000 0.890 716 K HN 0.322 nan 8.250 nan 0.000 0.501 717 P HA 0.131 nan 4.420 nan 0.000 0.253 717 P C -0.739 176.563 177.300 0.002 0.000 1.459 717 P CA -0.112 62.989 63.100 0.001 0.000 0.908 717 P CB -0.316 31.389 31.700 0.008 0.000 1.470 718 c N 0.992 119.590 118.600 -0.003 0.000 4.350 718 c HA -0.119 4.451 4.570 -0.000 0.000 0.302 718 c C 1.128 175.226 174.090 0.013 0.000 1.390 718 c CA 1.145 57.474 56.329 0.001 0.000 2.016 718 c CB -3.003 39.506 42.510 -0.001 0.000 1.271 718 c HN 0.526 nan 8.230 nan 0.000 0.760 719 D N -0.541 119.871 120.400 0.020 0.000 2.431 719 D HA 0.172 4.812 4.640 -0.000 0.000 0.213 719 D C 0.542 176.865 176.300 0.039 0.000 1.130 719 D CA 0.809 54.826 54.000 0.028 0.000 0.834 719 D CB 0.022 40.839 40.800 0.028 0.000 0.985 719 D HN 0.684 nan 8.370 nan 0.000 0.504 720 T N -1.613 112.967 114.554 0.043 0.000 2.942 720 T HA 0.734 5.084 4.350 -0.000 0.000 0.289 720 T C 0.050 174.781 174.700 0.052 0.000 1.044 720 T CA -0.973 61.163 62.100 0.059 0.000 1.023 720 T CB 2.242 71.159 68.868 0.081 0.000 1.123 720 T HN 0.235 nan 8.240 nan 0.000 0.512 721 M N -0.198 119.436 119.600 0.057 0.000 2.520 721 M HA 0.580 5.060 4.480 -0.000 0.000 0.280 721 M C -1.246 175.085 176.300 0.053 0.000 1.232 721 M CA -1.089 54.241 55.300 0.050 0.000 0.892 721 M CB 2.406 35.028 32.600 0.037 0.000 1.728 721 M HN 0.679 nan 8.290 nan 0.000 0.475 722 K N 2.524 122.953 120.400 0.050 0.000 2.297 722 K HA 0.559 4.879 4.320 -0.000 0.000 0.286 722 K C -1.072 175.543 176.600 0.025 0.000 1.053 722 K CA -0.523 55.788 56.287 0.041 0.000 0.940 722 K CB 0.912 33.438 32.500 0.044 0.000 1.019 722 K HN 0.694 nan 8.250 nan 0.000 0.475 723 V N 0.920 120.844 119.914 0.016 0.000 2.680 723 V HA 0.847 4.967 4.120 -0.000 0.000 0.309 723 V C 0.266 176.362 176.094 0.003 0.000 1.052 723 V CA 0.072 62.377 62.300 0.008 0.000 0.908 723 V CB 0.673 32.499 31.823 0.005 0.000 1.001 723 V HN 1.109 nan 8.190 nan 0.000 0.431 724 G N 2.476 111.278 108.800 0.003 0.000 2.750 724 G HA2 0.292 4.252 3.960 -0.000 0.000 0.228 724 G HA3 0.292 4.252 3.960 -0.000 0.000 0.228 724 G C 0.237 175.138 174.900 0.001 0.000 1.367 724 G CA -0.042 45.060 45.100 0.003 0.000 0.871 724 G HN 2.061 nan 8.290 nan 0.000 0.560 725 G N -0.628 108.174 108.800 0.003 0.000 2.547 725 G HA2 0.526 4.486 3.960 -0.000 0.000 0.291 725 G HA3 0.526 4.486 3.960 -0.000 0.000 0.291 725 G C 0.128 175.021 174.900 -0.013 0.000 1.211 725 G CA -0.072 45.024 45.100 -0.007 0.000 0.950 725 G HN 0.849 nan 8.290 nan 0.000 0.504 726 N N -0.725 117.953 118.700 -0.037 0.000 2.479 726 N HA 0.064 4.804 4.740 -0.000 0.000 0.257 726 N C 1.143 176.620 175.510 -0.056 0.000 1.232 726 N CA -0.530 52.478 53.050 -0.070 0.000 0.920 726 N CB 1.407 39.829 38.487 -0.108 0.000 1.105 726 N HN 0.155 nan 8.380 nan 0.000 0.444 727 L N 0.500 121.661 121.223 -0.103 0.000 2.240 727 L HA 0.034 4.373 4.340 -0.000 0.000 0.211 727 L C 0.746 177.530 176.870 -0.143 0.000 1.106 727 L CA 1.254 56.052 54.840 -0.071 0.000 0.793 727 L CB -0.594 41.300 42.059 -0.276 0.000 0.927 727 L HN 0.695 nan 8.230 nan 0.000 0.446 728 D N -3.790 116.438 120.400 -0.286 0.000 2.759 728 D HA 0.391 5.030 4.640 -0.000 0.000 0.321 728 D C -0.826 175.327 176.300 -0.245 0.000 1.267 728 D CA -0.703 53.125 54.000 -0.287 0.000 0.933 728 D CB 1.399 41.861 40.800 -0.564 0.000 1.431 728 D HN -0.262 nan 8.370 nan 0.000 0.504 729 S N -1.084 114.483 115.700 -0.222 0.000 2.677 729 S HA 0.661 5.131 4.470 -0.000 0.000 0.283 729 S C -1.123 173.343 174.600 -0.224 0.000 1.159 729 S CA -0.656 57.421 58.200 -0.204 0.000 1.001 729 S CB 0.300 63.413 63.200 -0.146 0.000 1.032 729 S HN 0.717 nan 8.310 nan 0.000 0.487 730 K N 2.294 122.531 120.400 -0.271 0.000 2.395 730 K HA 0.808 5.128 4.320 -0.000 0.000 0.272 730 K C -0.429 175.953 176.600 -0.363 0.000 0.984 730 K CA -1.218 54.897 56.287 -0.287 0.000 0.816 730 K CB 0.635 32.963 32.500 -0.288 0.000 1.504 730 K HN 0.690 nan 8.250 nan 0.000 0.375 731 G N -0.187 108.377 108.800 -0.394 0.000 2.690 731 G HA2 0.553 4.513 3.960 -0.000 0.000 0.293 731 G HA3 0.553 4.513 3.960 -0.000 0.000 0.293 731 G C -1.953 172.660 174.900 -0.479 0.000 1.399 731 G CA -0.645 44.158 45.100 -0.494 0.000 0.890 731 G HN 0.286 nan 8.290 nan 0.000 0.485 732 Y N -0.077 119.908 120.300 -0.524 0.000 2.304 732 Y HA 0.636 5.186 4.550 0.000 0.000 0.328 732 Y C 0.979 176.532 175.900 -0.579 0.000 1.123 732 Y CA -0.765 56.976 58.100 -0.598 0.000 1.218 732 Y CB 1.797 39.719 38.460 -0.896 0.000 1.207 732 Y HN 0.673 nan 8.280 nan 0.000 0.495 733 G N 2.554 111.393 108.800 0.064 0.000 2.533 733 G HA2 0.590 4.550 3.960 -0.000 0.000 0.304 733 G HA3 0.590 4.550 3.960 -0.000 0.000 0.304 733 G C -1.221 174.077 174.900 0.662 0.000 1.263 733 G CA -0.895 44.430 45.100 0.375 0.000 0.964 733 G HN 0.401 nan 8.290 nan 0.000 0.479 734 I N 1.224 122.130 120.570 0.560 0.000 2.496 734 I HA 0.417 4.587 4.170 -0.000 0.000 0.285 734 I C 0.755 176.981 176.117 0.182 0.000 1.080 734 I CA -0.423 61.062 61.300 0.308 0.000 1.404 734 I CB 0.786 38.880 38.000 0.157 0.000 1.403 734 I HN 0.504 nan 8.210 nan 0.000 0.539 735 A N 5.661 128.487 122.820 0.010 0.000 2.340 735 A HA 0.871 5.191 4.320 -0.000 0.000 0.331 735 A C -0.005 177.436 177.584 -0.239 0.000 1.140 735 A CA -0.381 51.487 52.037 -0.281 0.000 0.801 735 A CB 1.342 20.006 19.000 -0.560 0.000 1.234 735 A HN 0.784 nan 8.150 nan 0.000 0.469 736 T N -0.508 113.877 114.554 -0.281 0.000 2.896 736 T HA 0.744 5.093 4.350 -0.000 0.000 0.297 736 T C -3.223 171.329 174.700 -0.247 0.000 1.108 736 T CA -2.089 59.881 62.100 -0.217 0.000 1.004 736 T CB 1.471 70.247 68.868 -0.154 0.000 1.159 736 T HN 0.300 nan 8.240 nan 0.000 0.499 737 P HA 0.159 nan 4.420 nan 0.000 0.266 737 P C -0.291 176.903 177.300 -0.177 0.000 1.195 737 P CA -0.414 62.563 63.100 -0.206 0.000 0.768 737 P CB 0.369 31.973 31.700 -0.161 0.000 0.838 738 K N 2.293 122.584 120.400 -0.183 0.000 2.491 738 K HA 0.133 4.453 4.320 -0.000 0.000 0.279 738 K C 1.199 177.739 176.600 -0.100 0.000 1.026 738 K CA 1.185 57.388 56.287 -0.140 0.000 1.070 738 K CB -0.797 31.622 32.500 -0.135 0.000 0.887 738 K HN 0.803 nan 8.250 nan 0.000 0.481 739 G N 2.190 110.942 108.800 -0.080 0.000 2.179 739 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.260 739 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.260 739 G C 0.119 174.984 174.900 -0.059 0.000 0.977 739 G CA 0.435 45.500 45.100 -0.059 0.000 0.641 739 G HN 0.726 nan 8.290 nan 0.000 0.533 740 S N 0.446 116.100 115.700 -0.077 0.000 2.560 740 S HA 0.437 4.907 4.470 -0.000 0.000 0.284 740 S C 2.014 176.579 174.600 -0.059 0.000 1.327 740 S CA 0.985 59.140 58.200 -0.076 0.000 1.055 740 S CB 0.930 64.069 63.200 -0.101 0.000 0.868 740 S HN 1.586 nan 8.310 nan 0.000 0.506 741 S N 5.002 120.671 115.700 -0.052 0.000 2.423 741 S HA -0.036 4.434 4.470 -0.000 0.000 0.231 741 S C 1.803 176.383 174.600 -0.033 0.000 1.014 741 S CA 0.659 58.838 58.200 -0.035 0.000 0.965 741 S CB -0.603 62.581 63.200 -0.028 0.000 0.785 741 S HN 0.745 nan 8.310 nan 0.000 0.495 742 L N 1.359 122.547 121.223 -0.058 0.000 2.191 742 L HA 0.001 4.341 4.340 -0.000 0.000 0.212 742 L C 2.877 179.732 176.870 -0.025 0.000 1.103 742 L CA 0.947 55.753 54.840 -0.057 0.000 0.769 742 L CB -1.211 40.764 42.059 -0.140 0.000 0.908 742 L HN 0.547 nan 8.230 nan 0.000 0.438 743 G N 0.552 109.330 108.800 -0.035 0.000 2.459 743 G HA2 -0.397 3.563 3.960 -0.000 0.000 0.217 743 G HA3 -0.397 3.563 3.960 -0.000 0.000 0.217 743 G C 1.304 176.209 174.900 0.009 0.000 1.183 743 G CA 1.230 46.319 45.100 -0.019 0.000 0.776 743 G HN 0.432 nan 8.290 nan 0.000 0.552 744 N N 1.383 120.088 118.700 0.008 0.000 2.043 744 N HA -0.052 4.688 4.740 -0.000 0.000 0.193 744 N C 2.370 177.898 175.510 0.030 0.000 1.037 744 N CA 2.285 55.346 53.050 0.019 0.000 0.851 744 N CB -0.580 37.915 38.487 0.013 0.000 1.027 744 N HN 0.278 nan 8.380 nan 0.000 0.422 745 A N 0.321 123.162 122.820 0.035 0.000 1.883 745 A HA -0.123 4.197 4.320 -0.000 0.000 0.217 745 A C 2.524 180.145 177.584 0.061 0.000 1.186 745 A CA 2.449 54.516 52.037 0.050 0.000 0.624 745 A CB -1.338 17.704 19.000 0.070 0.000 0.822 745 A HN 0.431 nan 8.150 nan 0.000 0.444 746 V N -1.020 118.936 119.914 0.070 0.000 2.515 746 V HA -0.225 3.895 4.120 -0.000 0.000 0.250 746 V C 2.065 178.198 176.094 0.066 0.000 1.058 746 V CA 2.601 64.947 62.300 0.077 0.000 1.064 746 V CB -1.383 30.484 31.823 0.073 0.000 0.675 746 V HN 0.576 nan 8.190 nan 0.000 0.461 747 N N 1.021 119.759 118.700 0.062 0.000 2.106 747 N HA -0.090 4.650 4.740 -0.000 0.000 0.188 747 N C 1.694 177.239 175.510 0.058 0.000 1.029 747 N CA 2.097 55.188 53.050 0.070 0.000 0.848 747 N CB -0.505 38.019 38.487 0.061 0.000 1.007 747 N HN 0.564 nan 8.380 nan 0.000 0.423 748 L N -0.107 121.142 121.223 0.044 0.000 2.042 748 L HA -0.161 4.178 4.340 -0.000 0.000 0.210 748 L C 2.485 179.374 176.870 0.033 0.000 1.076 748 L CA 1.338 56.199 54.840 0.035 0.000 0.749 748 L CB -0.798 41.278 42.059 0.028 0.000 0.893 748 L HN 0.254 nan 8.230 nan 0.000 0.432 749 A N -0.120 122.719 122.820 0.032 0.000 1.883 749 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 749 A C 2.359 179.960 177.584 0.027 0.000 1.186 749 A CA 1.997 54.045 52.037 0.017 0.000 0.624 749 A CB -0.906 18.096 19.000 0.004 0.000 0.822 749 A HN 0.196 nan 8.150 nan 0.000 0.444 750 V N 0.242 120.187 119.914 0.052 0.000 2.287 750 V HA -0.290 3.830 4.120 -0.000 0.000 0.248 750 V C 2.592 178.733 176.094 0.079 0.000 1.053 750 V CA 2.075 64.426 62.300 0.085 0.000 1.027 750 V CB -0.814 31.096 31.823 0.145 0.000 0.646 750 V HN 0.579 nan 8.190 nan 0.000 0.447 751 L N -0.294 120.967 121.223 0.063 0.000 2.046 751 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 751 L C 2.612 179.505 176.870 0.038 0.000 1.077 751 L CA 1.910 56.780 54.840 0.050 0.000 0.747 751 L CB -0.661 41.422 42.059 0.039 0.000 0.896 751 L HN 0.308 nan 8.230 nan 0.000 0.432 752 K N 0.939 121.357 120.400 0.030 0.000 2.026 752 K HA -0.160 4.160 4.320 -0.000 0.000 0.208 752 K C 1.994 178.606 176.600 0.021 0.000 1.048 752 K CA 1.583 57.882 56.287 0.020 0.000 0.929 752 K CB -0.441 32.065 32.500 0.011 0.000 0.713 752 K HN 0.145 nan 8.250 nan 0.000 0.439 753 L N 0.691 121.928 121.223 0.023 0.000 2.083 753 L HA -0.191 4.149 4.340 -0.000 0.000 0.209 753 L C 2.300 179.196 176.870 0.042 0.000 1.083 753 L CA 1.428 56.282 54.840 0.022 0.000 0.752 753 L CB -0.662 41.406 42.059 0.014 0.000 0.899 753 L HN 0.337 nan 8.230 nan 0.000 0.433 754 N N 0.460 119.194 118.700 0.058 0.000 2.120 754 N HA -0.201 4.539 4.740 -0.000 0.000 0.188 754 N C 1.721 177.256 175.510 0.042 0.000 1.024 754 N CA 1.467 54.555 53.050 0.063 0.000 0.852 754 N CB 0.045 38.573 38.487 0.069 0.000 1.003 754 N HN 0.330 nan 8.380 nan 0.000 0.424 755 E N -0.340 119.880 120.200 0.032 0.000 2.208 755 E HA -0.107 4.243 4.350 -0.000 0.000 0.193 755 E C 1.517 178.128 176.600 0.019 0.000 0.988 755 E CA 0.571 56.985 56.400 0.023 0.000 0.828 755 E CB -0.040 29.671 29.700 0.018 0.000 0.763 755 E HN 0.549 nan 8.360 nan 0.000 0.478 756 Q N -0.562 119.249 119.800 0.020 0.000 2.482 756 Q HA 0.033 4.373 4.340 -0.000 0.000 0.209 756 Q C 1.083 177.095 176.000 0.020 0.000 0.961 756 Q CA 0.462 56.275 55.803 0.016 0.000 0.945 756 Q CB 0.568 29.313 28.738 0.010 0.000 1.012 756 Q HN 0.405 nan 8.270 nan 0.000 0.515 757 G N 0.821 109.637 108.800 0.028 0.000 2.162 757 G HA2 -0.289 3.670 3.960 -0.000 0.000 0.260 757 G HA3 -0.289 3.670 3.960 -0.000 0.000 0.260 757 G C 0.575 175.501 174.900 0.044 0.000 0.976 757 G CA 0.375 45.496 45.100 0.034 0.000 0.655 757 G HN 0.352 nan 8.290 nan 0.000 0.533 758 L N 0.410 121.657 121.223 0.040 0.000 2.109 758 L HA 0.304 4.644 4.340 -0.000 0.000 0.207 758 L C 2.740 179.646 176.870 0.061 0.000 1.086 758 L CA 2.032 56.893 54.840 0.035 0.000 0.760 758 L CB -0.681 41.384 42.059 0.010 0.000 0.910 758 L HN 0.434 nan 8.230 nan 0.000 0.437 759 L N -0.875 120.405 121.223 0.095 0.000 2.017 759 L HA -0.199 4.140 4.340 -0.000 0.000 0.208 759 L C 2.190 179.199 176.870 0.231 0.000 1.073 759 L CA 1.315 56.268 54.840 0.188 0.000 0.745 759 L CB -0.836 41.366 42.059 0.239 0.000 0.894 759 L HN 0.210 nan 8.230 nan 0.000 0.432 760 D N 0.122 120.610 120.400 0.147 0.000 2.144 760 D HA -0.181 4.459 4.640 -0.000 0.000 0.199 760 D C 2.098 178.479 176.300 0.135 0.000 0.984 760 D CA 1.044 55.117 54.000 0.122 0.000 0.834 760 D CB -0.027 40.813 40.800 0.068 0.000 0.955 760 D HN 0.228 nan 8.370 nan 0.000 0.465 761 K N 0.531 120.997 120.400 0.111 0.000 2.032 761 K HA -0.091 4.229 4.320 -0.000 0.000 0.209 761 K C 2.203 178.887 176.600 0.141 0.000 1.048 761 K CA 0.784 57.127 56.287 0.093 0.000 0.927 761 K CB -0.098 32.436 32.500 0.056 0.000 0.712 761 K HN 0.098 nan 8.250 nan 0.000 0.441 762 L N 0.590 121.925 121.223 0.187 0.000 2.093 762 L HA -0.166 4.173 4.340 -0.000 0.000 0.208 762 L C 2.561 179.814 176.870 0.639 0.000 1.085 762 L CA 1.152 56.175 54.840 0.305 0.000 0.755 762 L CB -0.417 41.657 42.059 0.025 0.000 0.904 762 L HN 0.194 nan 8.230 nan 0.000 0.435 763 K N 1.064 121.822 120.400 0.597 0.000 2.002 763 K HA -0.180 4.140 4.320 -0.000 0.000 0.209 763 K C 1.682 178.555 176.600 0.455 0.000 1.048 763 K CA 1.923 58.504 56.287 0.490 0.000 0.930 763 K CB -0.201 32.355 32.500 0.094 0.000 0.714 763 K HN 0.282 nan 8.250 nan 0.000 0.438 764 N N 0.013 118.876 118.700 0.271 0.000 2.149 764 N HA -0.183 4.556 4.740 -0.000 0.000 0.188 764 N C 1.636 177.257 175.510 0.185 0.000 1.019 764 N CA 1.235 54.406 53.050 0.201 0.000 0.857 764 N CB -0.099 38.456 38.487 0.113 0.000 0.997 764 N HN 0.235 nan 8.380 nan 0.000 0.426 765 K N 0.284 120.763 120.400 0.131 0.000 2.026 765 K HA -0.143 4.177 4.320 -0.000 0.000 0.208 765 K C 1.183 177.700 176.600 -0.139 0.000 1.048 765 K CA 1.279 57.502 56.287 -0.106 0.000 0.929 765 K CB -0.076 32.255 32.500 -0.282 0.000 0.713 765 K HN 0.277 nan 8.250 nan 0.000 0.439 766 W N -0.344 121.141 121.300 0.309 0.000 2.812 766 W HA 0.128 4.788 4.660 -0.000 0.000 0.263 766 W C 1.151 177.732 176.519 0.103 0.000 1.284 766 W CA -0.756 56.694 57.345 0.175 0.000 1.430 766 W CB 0.238 29.770 29.460 0.121 0.000 1.088 766 W HN 0.104 nan 8.180 nan 0.000 0.623 767 W N -1.504 119.974 121.300 0.296 0.000 2.474 767 W HA 0.238 4.898 4.660 0.000 0.000 0.567 767 W C 2.034 178.649 176.519 0.159 0.000 1.678 767 W CA 0.116 57.619 57.345 0.264 0.000 1.707 767 W CB -1.128 28.447 29.460 0.192 0.000 2.723 767 W HN -0.065 nan 8.180 nan 0.000 0.739 768 Y N 0.213 120.745 120.300 0.386 0.000 2.621 768 Y HA -0.485 4.064 4.550 -0.000 0.000 0.496 768 Y C 1.697 177.673 175.900 0.127 0.000 0.846 768 Y CA 3.006 61.230 58.100 0.207 0.000 3.436 768 Y CB -2.050 36.517 38.460 0.179 0.000 0.788 768 Y HN 0.359 nan 8.280 nan 0.000 0.565 769 D N 0.491 120.959 120.400 0.114 0.000 2.221 769 D HA 0.062 4.702 4.640 -0.000 0.000 0.204 769 D C 2.038 178.354 176.300 0.027 0.000 0.982 769 D CA 2.457 56.483 54.000 0.043 0.000 0.857 769 D CB -0.274 40.523 40.800 -0.005 0.000 0.934 769 D HN 0.955 nan 8.370 nan 0.000 0.475 770 K N 0.564 121.000 120.400 0.060 0.000 2.358 770 K HA 0.367 4.687 4.320 -0.000 0.000 0.197 770 K C 1.075 177.684 176.600 0.016 0.000 1.025 770 K CA 0.398 56.714 56.287 0.048 0.000 1.104 770 K CB -0.215 32.355 32.500 0.117 0.000 0.855 770 K HN 0.207 nan 8.250 nan 0.000 0.531 771 G N 0.447 109.260 108.800 0.022 0.000 2.432 771 G HA2 0.281 4.241 3.960 -0.000 0.000 0.239 771 G HA3 0.281 4.241 3.960 -0.000 0.000 0.239 771 G C 0.259 175.147 174.900 -0.020 0.000 1.291 771 G CA -0.049 45.044 45.100 -0.011 0.000 0.863 771 G HN 0.539 nan 8.290 nan 0.000 0.560 772 E N 0.136 120.312 120.200 -0.040 0.000 2.453 772 E HA 0.082 4.432 4.350 -0.000 0.000 0.211 772 E C 0.722 177.310 176.600 -0.019 0.000 0.897 772 E CA -0.224 56.159 56.400 -0.029 0.000 1.063 772 E CB 0.618 30.293 29.700 -0.041 0.000 1.080 772 E HN 0.470 nan 8.360 nan 0.000 0.512 773 c N 0.000 118.588 118.600 -0.019 0.000 2.653 773 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 773 c CA 0.000 56.323 56.329 -0.009 0.000 1.963 773 c CB 0.000 42.504 42.510 -0.011 0.000 2.134 773 c HN 0.000 nan 8.230 nan 0.000 0.568