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 1euv_1_A DATA FIRST_RESID 401 DATA SEQUENCE GSLVPELNEK DDDQVQKALA SRENTQLMNR DNIEITVRDF KTLAPRRWLN DATA SEQUENCE DTIIEFFMKY IEKSTPNTVA FNSFFYTNLS ERGYQGVRRW MKRKKTQIDK DATA SEQUENCE LDKIFTPINL NQSHWALGII DLKKKTIGYV DSLSNGPNAM SFAILTDLQK DATA SEQUENCE YVMEESKHTI GEDFDLIHLD CPQQPNGYDC GIYVCMNTLY GSADAPLDFD DATA SEQUENCE YKDAIRMRRF IAHLILTDAL K 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 401 G HA2 0.000 nan 3.960 nan 0.000 0.244 401 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 401 G C 0.000 174.918 174.900 0.031 0.000 0.946 401 G CA 0.000 45.105 45.100 0.008 0.000 0.502 402 S N -1.075 114.633 115.700 0.013 0.000 2.542 402 S HA 0.492 4.962 4.470 0.000 0.000 0.276 402 S C -0.127 174.450 174.600 -0.039 0.000 1.148 402 S CA -0.523 57.709 58.200 0.053 0.000 0.886 402 S CB 1.184 64.407 63.200 0.037 0.000 1.109 402 S HN 0.521 nan 8.310 nan 0.000 0.458 403 L N 2.868 124.049 121.223 -0.070 0.000 2.591 403 L HA 0.319 4.660 4.340 0.000 0.000 0.228 403 L C -0.237 176.501 176.870 -0.220 0.000 1.133 403 L CA 0.218 54.922 54.840 -0.227 0.000 0.880 403 L CB 0.501 42.233 42.059 -0.545 0.000 1.033 403 L HN 0.405 nan 8.230 nan 0.000 0.450 404 V N 2.083 121.898 119.914 -0.165 0.000 2.333 404 V HA 0.298 4.418 4.120 0.000 0.000 0.274 404 V C -1.869 174.012 176.094 -0.357 0.000 1.028 404 V CA -1.411 60.690 62.300 -0.331 0.000 0.851 404 V CB 1.005 32.731 31.823 -0.162 0.000 1.000 404 V HN 0.031 nan 8.190 nan 0.000 0.456 405 P HA 0.364 nan 4.420 nan 0.000 0.278 405 P C -0.735 176.426 177.300 -0.233 0.000 1.258 405 P CA -0.488 62.408 63.100 -0.340 0.000 0.811 405 P CB 1.458 32.943 31.700 -0.358 0.000 1.063 406 E N 0.665 120.778 120.200 -0.146 0.000 2.266 406 E HA 0.343 4.693 4.350 0.000 0.000 0.277 406 E C -0.627 175.916 176.600 -0.096 0.000 1.018 406 E CA -0.583 55.758 56.400 -0.099 0.000 0.840 406 E CB 0.355 30.011 29.700 -0.075 0.000 1.082 406 E HN 0.294 nan 8.360 nan 0.000 0.395 407 L N 3.769 124.944 121.223 -0.080 0.000 2.395 407 L HA 0.263 4.603 4.340 0.000 0.000 0.269 407 L C 0.515 177.343 176.870 -0.071 0.000 1.133 407 L CA -0.833 53.944 54.840 -0.104 0.000 0.812 407 L CB 0.543 42.554 42.059 -0.080 0.000 1.125 407 L HN 0.713 nan 8.230 nan 0.000 0.452 408 N N 0.384 119.040 118.700 -0.074 0.000 2.317 408 N HA -0.048 4.692 4.740 0.000 0.000 0.245 408 N C 0.499 175.998 175.510 -0.019 0.000 1.294 408 N CA -0.489 52.539 53.050 -0.036 0.000 0.924 408 N CB 0.485 38.958 38.487 -0.025 0.000 1.186 408 N HN 0.578 nan 8.380 nan 0.000 0.495 409 E N -0.321 119.874 120.200 -0.007 0.000 2.110 409 E HA -0.281 4.069 4.350 0.000 0.000 0.193 409 E C 1.605 178.213 176.600 0.013 0.000 0.988 409 E CA 1.595 57.997 56.400 0.002 0.000 0.804 409 E CB -0.059 29.643 29.700 0.003 0.000 0.745 409 E HN 0.680 nan 8.360 nan 0.000 0.458 410 K N 0.417 120.826 120.400 0.015 0.000 2.026 410 K HA -0.213 4.107 4.320 0.000 0.000 0.208 410 K C 1.240 177.867 176.600 0.046 0.000 1.048 410 K CA 1.888 58.192 56.287 0.027 0.000 0.929 410 K CB -0.367 32.149 32.500 0.027 0.000 0.713 410 K HN 0.085 nan 8.250 nan 0.000 0.439 411 D N 1.451 121.880 120.400 0.048 0.000 2.117 411 D HA -0.162 4.478 4.640 0.000 0.000 0.197 411 D C 1.792 178.148 176.300 0.092 0.000 0.987 411 D CA 1.282 55.340 54.000 0.096 0.000 0.829 411 D CB -0.481 40.333 40.800 0.023 0.000 0.961 411 D HN 0.397 nan 8.370 nan 0.000 0.460 412 D N 0.803 121.230 120.400 0.045 0.000 2.117 412 D HA -0.149 4.491 4.640 0.000 0.000 0.197 412 D C 1.259 177.593 176.300 0.057 0.000 0.987 412 D CA 0.926 54.954 54.000 0.048 0.000 0.829 412 D CB -0.048 40.765 40.800 0.022 0.000 0.961 412 D HN -0.036 nan 8.370 nan 0.000 0.460 413 D N 0.070 120.497 120.400 0.046 0.000 2.178 413 D HA -0.145 4.495 4.640 0.000 0.000 0.202 413 D C 1.900 178.229 176.300 0.050 0.000 0.974 413 D CA 0.533 54.557 54.000 0.041 0.000 0.841 413 D CB -0.285 40.532 40.800 0.029 0.000 0.953 413 D HN 0.456 nan 8.370 nan 0.000 0.478 414 Q N 0.463 120.299 119.800 0.061 0.000 2.050 414 Q HA -0.126 4.214 4.340 0.000 0.000 0.202 414 Q C 2.112 178.161 176.000 0.081 0.000 0.980 414 Q CA 1.114 56.950 55.803 0.056 0.000 0.840 414 Q CB 0.116 28.894 28.738 0.067 0.000 0.898 414 Q HN 0.077 nan 8.270 nan 0.000 0.424 415 V N 0.901 120.896 119.914 0.136 0.000 2.255 415 V HA -0.306 3.814 4.120 0.000 0.000 0.247 415 V C 2.382 178.591 176.094 0.192 0.000 1.051 415 V CA 2.256 64.688 62.300 0.220 0.000 1.018 415 V CB -0.726 31.205 31.823 0.179 0.000 0.641 415 V HN 0.432 nan 8.190 nan 0.000 0.445 416 Q N 0.211 120.078 119.800 0.112 0.000 2.096 416 Q HA -0.213 4.127 4.340 0.000 0.000 0.204 416 Q C 2.151 178.196 176.000 0.075 0.000 0.982 416 Q CA 1.855 57.708 55.803 0.084 0.000 0.850 416 Q CB -0.227 28.543 28.738 0.052 0.000 0.901 416 Q HN 0.633 nan 8.270 nan 0.000 0.422 417 K N -0.571 119.861 120.400 0.053 0.000 2.057 417 K HA -0.074 4.246 4.320 0.000 0.000 0.207 417 K C 2.103 178.710 176.600 0.011 0.000 1.049 417 K CA 1.130 57.432 56.287 0.024 0.000 0.931 417 K CB -0.292 32.210 32.500 0.003 0.000 0.714 417 K HN 0.248 nan 8.250 nan 0.000 0.440 418 A N 1.649 124.469 122.820 -0.001 0.000 1.933 418 A HA -0.113 4.207 4.320 0.000 0.000 0.218 418 A C 2.122 179.730 177.584 0.040 0.000 1.175 418 A CA 1.217 53.187 52.037 -0.112 0.000 0.628 418 A CB -0.650 18.110 19.000 -0.401 0.000 0.814 418 A HN 0.169 nan 8.150 nan 0.000 0.444 419 L N -1.156 120.209 121.223 0.237 0.000 2.275 419 L HA -0.108 4.232 4.340 0.000 0.000 0.215 419 L C 2.531 179.468 176.870 0.111 0.000 1.119 419 L CA 0.818 55.803 54.840 0.242 0.000 0.790 419 L CB -0.242 41.926 42.059 0.181 0.000 0.919 419 L HN 0.431 nan 8.230 nan 0.000 0.443 420 A N -1.101 121.759 122.820 0.067 0.000 2.308 420 A HA 0.080 4.400 4.320 0.000 0.000 0.217 420 A C 1.140 178.735 177.584 0.017 0.000 1.216 420 A CA 0.013 52.072 52.037 0.036 0.000 0.864 420 A CB -0.102 18.913 19.000 0.026 0.000 0.902 420 A HN 0.268 nan 8.150 nan 0.000 0.499 421 S N 0.063 115.766 115.700 0.005 0.000 2.549 421 S HA 0.279 4.749 4.470 0.000 0.000 0.279 421 S C 0.256 174.853 174.600 -0.006 0.000 1.321 421 S CA -0.427 57.764 58.200 -0.015 0.000 1.054 421 S CB 0.363 63.538 63.200 -0.043 0.000 0.899 421 S HN 0.385 nan 8.310 nan 0.000 0.497 422 R N 3.113 123.608 120.500 -0.009 0.000 2.609 422 R HA 0.316 4.656 4.340 0.000 0.000 0.271 422 R C -0.470 175.824 176.300 -0.010 0.000 1.403 422 R CA 0.498 56.594 56.100 -0.006 0.000 1.138 422 R CB -1.106 29.192 30.300 -0.003 0.000 1.142 422 R HN 0.900 nan 8.270 nan 0.000 0.559 423 E N 0.946 121.142 120.200 -0.006 0.000 6.171 423 E HA -0.215 4.135 4.350 0.000 0.000 0.551 423 E C -1.322 175.273 176.600 -0.009 0.000 1.047 423 E CA -0.209 56.188 56.400 -0.006 0.000 3.004 423 E CB -0.369 29.327 29.700 -0.007 0.000 0.792 423 E HN 0.652 nan 8.360 nan 0.000 0.262 424 N N 2.037 120.736 118.700 -0.002 0.000 2.819 424 N HA 0.042 4.782 4.740 0.000 0.000 0.284 424 N C -0.373 175.132 175.510 -0.009 0.000 1.196 424 N CA 0.455 53.505 53.050 0.001 0.000 1.114 424 N CB 0.220 38.715 38.487 0.013 0.000 1.437 424 N HN 0.393 nan 8.380 nan 0.000 0.518 425 T N -0.954 113.585 114.554 -0.025 0.000 2.902 425 T HA 0.116 4.466 4.350 0.000 0.000 0.280 425 T C 0.127 174.800 174.700 -0.045 0.000 0.992 425 T CA -0.756 61.323 62.100 -0.036 0.000 1.015 425 T CB 1.798 70.635 68.868 -0.051 0.000 1.044 425 T HN 0.291 nan 8.240 nan 0.000 0.520 426 Q N 1.082 120.856 119.800 -0.044 0.000 2.293 426 Q HA 0.277 4.617 4.340 0.000 0.000 0.263 426 Q C 0.258 176.209 176.000 -0.082 0.000 1.002 426 Q CA -0.320 55.455 55.803 -0.047 0.000 0.910 426 Q CB 0.544 29.263 28.738 -0.032 0.000 1.185 426 Q HN 0.779 nan 8.270 nan 0.000 0.401 427 L N 3.601 124.758 121.223 -0.111 0.000 2.463 427 L HA 0.319 4.659 4.340 0.000 0.000 0.219 427 L C 0.639 177.422 176.870 -0.145 0.000 1.088 427 L CA 0.333 55.068 54.840 -0.174 0.000 0.849 427 L CB 0.450 42.329 42.059 -0.300 0.000 1.012 427 L HN 0.650 nan 8.230 nan 0.000 0.468 428 M N -0.425 119.115 119.600 -0.101 0.000 2.471 428 M HA 0.301 4.781 4.480 0.000 0.000 0.284 428 M C -2.079 174.204 176.300 -0.029 0.000 1.203 428 M CA -0.443 54.812 55.300 -0.074 0.000 0.915 428 M CB 2.522 35.056 32.600 -0.111 0.000 1.734 428 M HN -0.159 nan 8.290 nan 0.000 0.485 429 N N 2.849 121.545 118.700 -0.007 0.000 2.664 429 N HA 0.503 5.243 4.740 0.000 0.000 0.268 429 N C -2.105 173.419 175.510 0.022 0.000 1.222 429 N CA -0.316 52.741 53.050 0.012 0.000 0.805 429 N CB 1.232 39.720 38.487 0.002 0.000 1.399 429 N HN 0.732 nan 8.380 nan 0.000 0.547 430 R N 1.915 122.442 120.500 0.046 0.000 2.594 430 R HA 0.379 4.719 4.340 0.000 0.000 0.265 430 R C -1.156 175.175 176.300 0.052 0.000 1.070 430 R CA -0.272 55.855 56.100 0.045 0.000 0.909 430 R CB 0.738 31.071 30.300 0.055 0.000 1.243 430 R HN 0.343 nan 8.270 nan 0.000 0.455 431 D N 2.462 122.880 120.400 0.029 0.000 2.837 431 D HA -0.232 4.408 4.640 0.000 0.000 0.230 431 D C -0.898 175.418 176.300 0.026 0.000 1.152 431 D CA 1.816 55.828 54.000 0.019 0.000 0.736 431 D CB -1.076 39.734 40.800 0.016 0.000 1.084 431 D HN 0.911 nan 8.370 nan 0.000 0.429 432 N N -1.542 117.174 118.700 0.028 0.000 2.754 432 N HA -0.249 4.491 4.740 0.000 0.000 0.248 432 N C -0.907 174.634 175.510 0.053 0.000 1.093 432 N CA 1.004 54.071 53.050 0.028 0.000 0.699 432 N CB -0.503 37.990 38.487 0.010 0.000 1.016 432 N HN 0.457 nan 8.380 nan 0.000 0.552 433 I N 0.561 121.176 120.570 0.076 0.000 2.497 433 I HA 0.267 4.438 4.170 0.000 0.000 0.284 433 I C -0.615 175.559 176.117 0.095 0.000 1.060 433 I CA -0.747 60.620 61.300 0.111 0.000 1.071 433 I CB 1.476 39.577 38.000 0.168 0.000 1.216 433 I HN 0.087 nan 8.210 nan 0.000 0.442 434 E N 7.870 128.115 120.200 0.076 0.000 2.175 434 E HA 0.564 4.914 4.350 0.000 0.000 0.278 434 E C -1.383 175.248 176.600 0.051 0.000 0.969 434 E CA -0.578 55.852 56.400 0.049 0.000 0.796 434 E CB 1.120 30.842 29.700 0.037 0.000 1.104 434 E HN 0.637 nan 8.360 nan 0.000 0.395 435 I N 4.292 124.874 120.570 0.019 0.000 2.418 435 I HA 0.208 4.378 4.170 0.000 0.000 0.287 435 I C 0.332 176.449 176.117 0.000 0.000 1.008 435 I CA -0.675 60.634 61.300 0.015 0.000 1.104 435 I CB 1.865 39.845 38.000 -0.035 0.000 1.264 435 I HN 0.560 nan 8.210 nan 0.000 0.438 436 T N 1.715 116.287 114.554 0.029 0.000 2.897 436 T HA 0.350 4.700 4.350 0.000 0.000 0.278 436 T C 1.153 175.876 174.700 0.039 0.000 0.981 436 T CA -0.708 61.401 62.100 0.015 0.000 0.973 436 T CB 1.885 70.770 68.868 0.029 0.000 1.092 436 T HN 0.193 nan 8.240 nan 0.000 0.543 437 V N 0.866 120.787 119.914 0.012 0.000 2.407 437 V HA -0.121 4.000 4.120 0.000 0.000 0.248 437 V C 3.014 179.176 176.094 0.114 0.000 1.055 437 V CA 2.184 64.513 62.300 0.048 0.000 1.049 437 V CB -1.031 30.794 31.823 0.004 0.000 0.662 437 V HN 0.916 nan 8.190 nan 0.000 0.455 438 R N 0.117 120.664 120.500 0.079 0.000 2.083 438 R HA -0.200 4.140 4.340 0.000 0.000 0.237 438 R C 2.062 178.425 176.300 0.105 0.000 1.137 438 R CA 2.183 58.333 56.100 0.083 0.000 0.951 438 R CB -0.373 29.967 30.300 0.066 0.000 0.851 438 R HN 0.557 nan 8.270 nan 0.000 0.434 439 D N -0.175 120.293 120.400 0.113 0.000 2.097 439 D HA -0.198 4.442 4.640 0.000 0.000 0.195 439 D C 1.674 178.046 176.300 0.120 0.000 0.989 439 D CA 1.138 55.208 54.000 0.117 0.000 0.827 439 D CB -0.364 40.502 40.800 0.111 0.000 0.966 439 D HN 0.218 nan 8.370 nan 0.000 0.456 440 F N 2.023 121.960 119.950 -0.021 0.000 2.161 440 F HA -0.141 4.386 4.527 0.000 0.000 0.300 440 F C 2.060 177.849 175.800 -0.019 0.000 1.089 440 F CA 1.296 59.269 58.000 -0.045 0.000 1.282 440 F CB 0.053 39.015 39.000 -0.064 0.000 1.010 440 F HN -0.205 nan 8.300 nan 0.000 0.485 441 K N -0.520 119.956 120.400 0.128 0.000 2.442 441 K HA -0.115 4.205 4.320 0.000 0.000 0.198 441 K C 1.841 178.434 176.600 -0.012 0.000 1.042 441 K CA 1.416 57.730 56.287 0.045 0.000 0.958 441 K CB -0.444 32.105 32.500 0.083 0.000 0.766 441 K HN 0.430 nan 8.250 nan 0.000 0.474 442 T N -1.201 113.354 114.554 0.001 0.000 3.072 442 T HA -0.012 4.338 4.350 0.000 0.000 0.266 442 T C 1.536 176.222 174.700 -0.024 0.000 1.127 442 T CA 0.575 62.695 62.100 0.034 0.000 1.107 442 T CB -0.098 68.831 68.868 0.101 0.000 0.910 442 T HN 0.107 nan 8.240 nan 0.000 0.513 443 L N 0.670 121.802 121.223 -0.152 0.000 2.591 443 L HA 0.439 4.779 4.340 0.000 0.000 0.228 443 L C 1.767 178.542 176.870 -0.158 0.000 1.133 443 L CA -0.385 54.336 54.840 -0.199 0.000 0.880 443 L CB -0.512 41.304 42.059 -0.406 0.000 1.033 443 L HN 0.322 nan 8.230 nan 0.000 0.450 444 A N 0.578 123.325 122.820 -0.121 0.000 2.429 444 A HA 0.266 4.586 4.320 0.000 0.000 0.242 444 A C -2.148 175.400 177.584 -0.059 0.000 1.088 444 A CA -0.883 51.108 52.037 -0.077 0.000 0.784 444 A CB -0.542 18.432 19.000 -0.044 0.000 1.038 444 A HN -0.044 nan 8.150 nan 0.000 0.501 445 P HA 0.152 nan 4.420 nan 0.000 0.264 445 P C 0.140 177.338 177.300 -0.171 0.000 1.183 445 P CA 0.380 63.437 63.100 -0.072 0.000 0.763 445 P CB 0.263 31.933 31.700 -0.050 0.000 0.807 446 R N -1.135 119.160 120.500 -0.342 0.000 3.994 446 R HA -0.179 4.161 4.340 0.000 0.000 0.403 446 R C 0.105 176.190 176.300 -0.359 0.000 1.126 446 R CA 0.778 56.339 56.100 -0.898 0.000 1.143 446 R CB -1.175 28.676 30.300 -0.748 0.000 1.695 446 R HN 0.508 nan 8.270 nan 0.000 0.555 447 R N 0.381 120.850 120.500 -0.053 0.000 2.457 447 R HA 0.173 4.514 4.340 0.000 0.000 0.284 447 R C 0.014 176.534 176.300 0.366 0.000 1.024 447 R CA -0.559 55.616 56.100 0.124 0.000 1.025 447 R CB 0.314 30.649 30.300 0.059 0.000 1.063 447 R HN -0.033 nan 8.270 nan 0.000 0.493 448 W N 3.222 124.592 121.300 0.115 0.000 2.308 448 W HA 0.146 4.806 4.660 0.000 0.000 0.324 448 W C 0.606 177.241 176.519 0.193 0.000 1.387 448 W CA -0.284 57.176 57.345 0.192 0.000 1.250 448 W CB -0.203 29.363 29.460 0.176 0.000 1.257 448 W HN 0.297 nan 8.180 nan 0.000 0.554 449 L N 5.265 126.714 121.223 0.376 0.000 2.461 449 L HA 0.054 4.394 4.340 0.000 0.000 0.272 449 L C 0.840 177.965 176.870 0.425 0.000 1.197 449 L CA -0.342 54.641 54.840 0.239 0.000 0.836 449 L CB 0.070 42.111 42.059 -0.030 0.000 1.105 449 L HN 0.479 nan 8.230 nan 0.000 0.477 450 N N 0.597 119.468 118.700 0.284 0.000 2.563 450 N HA 0.065 4.806 4.740 0.000 0.000 0.288 450 N C 0.351 176.022 175.510 0.268 0.000 1.246 450 N CA -0.707 52.574 53.050 0.385 0.000 0.946 450 N CB 0.416 39.076 38.487 0.289 0.000 1.213 450 N HN 0.648 nan 8.380 nan 0.000 0.578 451 D N -1.178 119.438 120.400 0.360 0.000 2.218 451 D HA -0.152 4.489 4.640 0.000 0.000 0.204 451 D C 0.675 177.063 176.300 0.148 0.000 0.976 451 D CA 1.364 55.493 54.000 0.215 0.000 0.853 451 D CB -0.554 40.400 40.800 0.257 0.000 0.939 451 D HN 0.570 nan 8.370 nan 0.000 0.481 452 T N 1.325 115.993 114.554 0.190 0.000 2.777 452 T HA -0.071 4.280 4.350 0.000 0.000 0.266 452 T C 2.064 176.853 174.700 0.148 0.000 1.040 452 T CA 0.544 62.750 62.100 0.177 0.000 1.141 452 T CB 0.063 69.029 68.868 0.162 0.000 0.868 452 T HN 0.140 nan 8.240 nan 0.000 0.444 453 I N 1.215 121.840 120.570 0.091 0.000 2.252 453 I HA -0.060 4.111 4.170 0.000 0.000 0.245 453 I C 2.343 178.497 176.117 0.061 0.000 1.102 453 I CA 0.781 62.128 61.300 0.078 0.000 1.385 453 I CB -1.127 36.868 38.000 -0.008 0.000 1.064 453 I HN 0.203 nan 8.210 nan 0.000 0.414 454 I N 0.850 121.348 120.570 -0.119 0.000 2.208 454 I HA -0.285 3.885 4.170 0.000 0.000 0.245 454 I C 2.546 178.653 176.117 -0.016 0.000 1.097 454 I CA 1.443 62.615 61.300 -0.214 0.000 1.363 454 I CB -1.090 36.557 38.000 -0.588 0.000 1.051 454 I HN 0.380 nan 8.210 nan 0.000 0.413 455 E N 0.623 120.855 120.200 0.054 0.000 2.072 455 E HA -0.268 4.082 4.350 0.000 0.000 0.191 455 E C 2.328 178.995 176.600 0.111 0.000 0.985 455 E CA 1.021 57.488 56.400 0.111 0.000 0.801 455 E CB -0.262 29.546 29.700 0.180 0.000 0.750 455 E HN 0.319 nan 8.360 nan 0.000 0.452 456 F N 0.398 120.378 119.950 0.050 0.000 2.095 456 F HA -0.223 4.304 4.527 0.000 0.000 0.298 456 F C 1.859 177.690 175.800 0.051 0.000 1.104 456 F CA 1.592 59.619 58.000 0.044 0.000 1.232 456 F CB -0.508 38.517 39.000 0.040 0.000 0.987 456 F HN 0.108 nan 8.300 nan 0.000 0.475 457 F N 0.315 120.163 119.950 -0.170 0.000 2.234 457 F HA -0.206 4.322 4.527 0.000 0.000 0.299 457 F C 2.148 177.816 175.800 -0.220 0.000 1.087 457 F CA 1.318 59.163 58.000 -0.257 0.000 1.340 457 F CB -0.301 38.624 39.000 -0.125 0.000 1.031 457 F HN -0.068 nan 8.300 nan 0.000 0.500 458 M N -0.018 119.500 119.600 -0.135 0.000 2.117 458 M HA -0.203 4.277 4.480 0.000 0.000 0.262 458 M C 2.111 178.244 176.300 -0.277 0.000 1.065 458 M CA 1.492 56.683 55.300 -0.183 0.000 1.114 458 M CB -1.218 31.355 32.600 -0.045 0.000 1.361 458 M HN 0.025 nan 8.290 nan 0.000 0.408 459 K N -0.578 119.663 120.400 -0.267 0.000 2.057 459 K HA -0.180 4.140 4.320 0.000 0.000 0.207 459 K C 2.053 178.427 176.600 -0.376 0.000 1.049 459 K CA 1.356 57.481 56.287 -0.269 0.000 0.931 459 K CB -0.865 31.514 32.500 -0.202 0.000 0.714 459 K HN 0.390 nan 8.250 nan 0.000 0.440 460 Y N 1.862 121.724 120.300 -0.731 0.000 2.128 460 Y HA -0.221 4.329 4.550 0.000 0.000 0.284 460 Y C 1.991 177.537 175.900 -0.591 0.000 1.154 460 Y CA 1.293 58.955 58.100 -0.730 0.000 1.149 460 Y CB -0.205 37.640 38.460 -1.024 0.000 0.976 460 Y HN -0.105 nan 8.280 nan 0.000 0.505 461 I N 0.833 120.918 120.570 -0.809 0.000 2.286 461 I HA -0.246 3.924 4.170 0.000 0.000 0.248 461 I C 2.269 178.109 176.117 -0.461 0.000 1.115 461 I CA 1.543 62.425 61.300 -0.697 0.000 1.392 461 I CB -1.241 36.392 38.000 -0.612 0.000 1.065 461 I HN 0.422 nan 8.210 nan 0.000 0.418 462 E N 0.513 120.497 120.200 -0.360 0.000 2.051 462 E HA -0.271 4.079 4.350 0.000 0.000 0.192 462 E C 2.101 178.552 176.600 -0.247 0.000 0.991 462 E CA 1.185 57.439 56.400 -0.243 0.000 0.799 462 E CB -0.044 29.537 29.700 -0.199 0.000 0.748 462 E HN 0.171 nan 8.360 nan 0.000 0.449 463 K N 0.877 121.103 120.400 -0.291 0.000 2.152 463 K HA -0.111 4.209 4.320 0.000 0.000 0.206 463 K C 1.782 178.219 176.600 -0.272 0.000 1.048 463 K CA 1.727 57.867 56.287 -0.246 0.000 0.933 463 K CB -0.055 32.308 32.500 -0.229 0.000 0.721 463 K HN 0.102 nan 8.250 nan 0.000 0.447 464 S N -1.865 113.599 115.700 -0.394 0.000 2.557 464 S HA 0.182 4.652 4.470 0.000 0.000 0.223 464 S C -0.173 174.280 174.600 -0.244 0.000 0.969 464 S CA -0.557 57.441 58.200 -0.337 0.000 0.927 464 S CB 0.336 63.224 63.200 -0.520 0.000 0.806 464 S HN 0.047 nan 8.310 nan 0.000 0.489 465 T N 4.608 119.034 114.554 -0.214 0.000 2.879 465 T HA 0.557 4.907 4.350 0.000 0.000 0.290 465 T C -3.109 171.534 174.700 -0.094 0.000 0.993 465 T CA -1.375 60.642 62.100 -0.138 0.000 0.975 465 T CB 2.044 70.841 68.868 -0.119 0.000 0.981 465 T HN 0.059 nan 8.240 nan 0.000 0.439 466 P HA 0.254 nan 4.420 nan 0.000 0.275 466 P C -0.100 177.180 177.300 -0.034 0.000 1.228 466 P CA -0.327 62.743 63.100 -0.050 0.000 0.786 466 P CB 0.322 31.998 31.700 -0.041 0.000 0.927 467 N N -1.301 117.379 118.700 -0.034 0.000 2.727 467 N HA -0.121 4.619 4.740 0.000 0.000 0.249 467 N C -0.664 174.831 175.510 -0.024 0.000 1.048 467 N CA 1.182 54.217 53.050 -0.025 0.000 0.714 467 N CB -1.972 36.506 38.487 -0.015 0.000 0.959 467 N HN 0.447 nan 8.380 nan 0.000 0.544 468 T N -0.136 114.397 114.554 -0.034 0.000 2.861 468 T HA 0.582 4.932 4.350 0.000 0.000 0.287 468 T C 0.046 174.706 174.700 -0.066 0.000 1.003 468 T CA -0.464 61.627 62.100 -0.016 0.000 0.977 468 T CB 2.860 71.754 68.868 0.043 0.000 0.996 468 T HN -0.103 nan 8.240 nan 0.000 0.448 469 V N 2.191 122.043 119.914 -0.104 0.000 2.555 469 V HA 0.840 4.960 4.120 0.000 0.000 0.302 469 V C -0.333 175.640 176.094 -0.202 0.000 1.038 469 V CA -0.784 61.364 62.300 -0.253 0.000 0.887 469 V CB 1.688 33.239 31.823 -0.454 0.000 0.991 469 V HN 1.067 nan 8.190 nan 0.000 0.434 470 A N 4.852 127.534 122.820 -0.231 0.000 2.410 470 A HA 0.772 5.092 4.320 0.000 0.000 0.289 470 A C -0.821 176.687 177.584 -0.126 0.000 1.200 470 A CA -0.400 51.592 52.037 -0.075 0.000 0.751 470 A CB 0.352 19.332 19.000 -0.034 0.000 1.161 470 A HN 0.612 nan 8.150 nan 0.000 0.459 471 F N 1.794 121.735 119.950 -0.016 0.000 2.406 471 F HA 0.244 4.771 4.527 0.000 0.000 0.327 471 F C 1.414 177.298 175.800 0.139 0.000 1.153 471 F CA 0.031 58.051 58.000 0.033 0.000 1.218 471 F CB 1.025 39.908 39.000 -0.196 0.000 1.215 471 F HN 0.805 nan 8.300 nan 0.000 0.570 472 N N -0.679 118.318 118.700 0.495 0.000 2.317 472 N HA 0.025 4.765 4.740 0.000 0.000 0.245 472 N C 0.535 176.264 175.510 0.365 0.000 1.294 472 N CA 0.125 53.398 53.050 0.371 0.000 0.924 472 N CB 0.133 38.877 38.487 0.429 0.000 1.186 472 N HN 0.520 nan 8.380 nan 0.000 0.495 473 S N -1.758 114.038 115.700 0.160 0.000 2.522 473 S HA 0.002 4.472 4.470 0.000 0.000 0.227 473 S C 1.169 175.798 174.600 0.048 0.000 0.986 473 S CA 0.072 58.345 58.200 0.121 0.000 0.929 473 S CB -0.870 62.419 63.200 0.148 0.000 0.769 473 S HN 0.520 nan 8.310 nan 0.000 0.529 474 F N 0.783 120.959 119.950 0.376 0.000 2.502 474 F HA 0.183 4.710 4.527 0.000 0.000 0.298 474 F C 1.851 177.701 175.800 0.084 0.000 1.111 474 F CA 0.245 58.428 58.000 0.304 0.000 1.445 474 F CB -0.466 38.783 39.000 0.415 0.000 1.081 474 F HN 0.252 nan 8.300 nan 0.000 0.558 475 F N -0.014 119.909 119.950 -0.045 0.000 2.075 475 F HA -0.293 4.234 4.527 0.000 0.000 0.297 475 F C 2.457 177.964 175.800 -0.487 0.000 1.113 475 F CA 1.628 59.163 58.000 -0.776 0.000 1.218 475 F CB -0.860 37.742 39.000 -0.662 0.000 0.984 475 F HN 0.008 nan 8.300 nan 0.000 0.472 476 Y N 1.212 121.437 120.300 -0.125 0.000 2.224 476 Y HA -0.177 4.373 4.550 0.000 0.000 0.289 476 Y C 2.494 178.271 175.900 -0.206 0.000 1.146 476 Y CA 2.159 60.146 58.100 -0.189 0.000 1.182 476 Y CB -0.949 37.542 38.460 0.052 0.000 0.983 476 Y HN 0.100 nan 8.280 nan 0.000 0.524 477 T N 0.709 115.159 114.554 -0.172 0.000 2.635 477 T HA -0.226 4.124 4.350 0.000 0.000 0.267 477 T C 1.629 176.149 174.700 -0.300 0.000 1.040 477 T CA 1.767 63.776 62.100 -0.152 0.000 1.156 477 T CB -0.382 68.535 68.868 0.081 0.000 0.863 477 T HN 0.346 nan 8.240 nan 0.000 0.430 478 N N 1.088 119.581 118.700 -0.345 0.000 2.084 478 N HA -0.032 4.708 4.740 0.000 0.000 0.190 478 N C 1.730 176.920 175.510 -0.533 0.000 1.030 478 N CA 0.667 53.480 53.050 -0.395 0.000 0.849 478 N CB -0.753 37.465 38.487 -0.448 0.000 1.012 478 N HN 0.215 nan 8.380 nan 0.000 0.423 479 L N 0.975 121.718 121.223 -0.800 0.000 2.046 479 L HA -0.133 4.207 4.340 0.000 0.000 0.208 479 L C 2.207 178.749 176.870 -0.547 0.000 1.077 479 L CA 1.744 56.153 54.840 -0.719 0.000 0.747 479 L CB -0.889 40.614 42.059 -0.927 0.000 0.896 479 L HN 0.270 nan 8.230 nan 0.000 0.432 480 S N -1.655 113.605 115.700 -0.732 0.000 2.377 480 S HA -0.108 4.362 4.470 0.000 0.000 0.223 480 S C 1.790 176.227 174.600 -0.271 0.000 1.030 480 S CA 0.958 58.849 58.200 -0.516 0.000 0.970 480 S CB -0.586 62.214 63.200 -0.667 0.000 0.830 480 S HN 0.631 nan 8.310 nan 0.000 0.473 481 E N 0.926 120.972 120.200 -0.256 0.000 2.170 481 E HA 0.138 4.488 4.350 0.000 0.000 0.191 481 E C 1.492 178.016 176.600 -0.126 0.000 0.981 481 E CA 0.468 56.781 56.400 -0.145 0.000 0.830 481 E CB 0.094 29.729 29.700 -0.107 0.000 0.775 481 E HN 0.444 nan 8.360 nan 0.000 0.470 482 R N -0.039 120.363 120.500 -0.163 0.000 2.629 482 R HA 0.215 4.556 4.340 0.000 0.000 0.408 482 R C 0.170 176.388 176.300 -0.137 0.000 1.057 482 R CA 0.179 56.202 56.100 -0.129 0.000 1.119 482 R CB 1.513 31.741 30.300 -0.120 0.000 1.403 482 R HN 0.140 nan 8.270 nan 0.000 0.576 483 G N 0.977 109.688 108.800 -0.147 0.000 2.749 483 G HA2 -0.422 3.538 3.960 0.000 0.000 0.242 483 G HA3 -0.422 3.538 3.960 0.000 0.000 0.242 483 G C 0.186 175.027 174.900 -0.098 0.000 1.364 483 G CA 0.291 45.337 45.100 -0.090 0.000 0.888 483 G HN 0.334 nan 8.290 nan 0.000 0.566 484 Y N 0.601 120.842 120.300 -0.098 0.000 2.256 484 Y HA -0.135 4.416 4.550 0.000 0.000 0.288 484 Y C 3.062 178.926 175.900 -0.061 0.000 1.155 484 Y CA 2.808 60.870 58.100 -0.064 0.000 1.203 484 Y CB -0.110 38.332 38.460 -0.030 0.000 0.980 484 Y HN 0.478 nan 8.280 nan 0.000 0.530 485 Q N -0.183 119.513 119.800 -0.173 0.000 2.181 485 Q HA -0.130 4.210 4.340 0.000 0.000 0.205 485 Q C 2.462 178.321 176.000 -0.236 0.000 0.980 485 Q CA 1.386 57.063 55.803 -0.209 0.000 0.862 485 Q CB -1.070 27.631 28.738 -0.062 0.000 0.905 485 Q HN 0.648 nan 8.270 nan 0.000 0.429 486 G N 0.490 109.147 108.800 -0.239 0.000 2.559 486 G HA2 -0.018 3.942 3.960 0.000 0.000 0.216 486 G HA3 -0.018 3.942 3.960 0.000 0.000 0.216 486 G C 1.226 175.912 174.900 -0.357 0.000 1.126 486 G CA 1.076 46.034 45.100 -0.237 0.000 0.778 486 G HN 0.356 nan 8.290 nan 0.000 0.543 487 V N -2.917 116.685 119.914 -0.520 0.000 3.276 487 V HA 0.382 4.502 4.120 0.000 0.000 0.319 487 V C 1.843 177.769 176.094 -0.280 0.000 1.476 487 V CA 0.370 62.246 62.300 -0.706 0.000 1.097 487 V CB 0.087 31.223 31.823 -1.145 0.000 0.988 487 V HN 0.260 nan 8.190 nan 0.000 0.473 488 R N 1.963 122.190 120.500 -0.455 0.000 2.117 488 R HA -0.124 4.216 4.340 0.000 0.000 0.243 488 R C 2.012 178.329 176.300 0.028 0.000 1.143 488 R CA 2.288 58.104 56.100 -0.473 0.000 0.968 488 R CB -0.105 29.910 30.300 -0.475 0.000 0.863 488 R HN 0.557 nan 8.270 nan 0.000 0.444 489 R N -1.166 119.439 120.500 0.175 0.000 2.310 489 R HA -0.007 4.333 4.340 0.000 0.000 0.202 489 R C 1.410 177.918 176.300 0.348 0.000 0.933 489 R CA 0.507 56.743 56.100 0.227 0.000 1.054 489 R CB 0.015 30.410 30.300 0.159 0.000 0.985 489 R HN 0.274 nan 8.270 nan 0.000 0.489 490 W N 0.543 121.925 121.300 0.137 0.000 2.409 490 W HA -0.011 4.649 4.660 0.000 0.000 0.299 490 W C 2.003 178.736 176.519 0.357 0.000 1.203 490 W CA 0.382 57.862 57.345 0.225 0.000 1.298 490 W CB -0.518 29.045 29.460 0.171 0.000 1.127 490 W HN 0.025 nan 8.180 nan 0.000 0.528 491 M N 0.967 120.950 119.600 0.638 0.000 2.213 491 M HA -0.133 4.347 4.480 0.000 0.000 0.263 491 M C 2.030 178.507 176.300 0.295 0.000 1.062 491 M CA 1.709 57.320 55.300 0.517 0.000 1.105 491 M CB -0.557 32.335 32.600 0.488 0.000 1.385 491 M HN -0.050 nan 8.290 nan 0.000 0.417 492 K N -0.732 119.815 120.400 0.245 0.000 2.063 492 K HA -0.166 4.154 4.320 0.000 0.000 0.208 492 K C 1.616 178.286 176.600 0.116 0.000 1.048 492 K CA 1.174 57.551 56.287 0.151 0.000 0.928 492 K CB 0.011 32.586 32.500 0.125 0.000 0.713 492 K HN 0.123 nan 8.250 nan 0.000 0.442 493 R N 0.782 121.356 120.500 0.123 0.000 2.316 493 R HA 0.025 4.365 4.340 0.000 0.000 0.202 493 R C 1.292 177.633 176.300 0.069 0.000 1.029 493 R CA 0.642 56.781 56.100 0.066 0.000 1.018 493 R CB -0.017 30.288 30.300 0.008 0.000 0.888 493 R HN 0.106 nan 8.270 nan 0.000 0.471 494 K N 0.597 121.059 120.400 0.103 0.000 2.426 494 K HA 0.065 4.385 4.320 0.000 0.000 0.193 494 K C -0.040 176.575 176.600 0.025 0.000 1.028 494 K CA -0.049 56.267 56.287 0.048 0.000 1.047 494 K CB 0.425 32.938 32.500 0.023 0.000 0.821 494 K HN -0.127 nan 8.250 nan 0.000 0.513 495 K N 0.533 120.958 120.400 0.041 0.000 3.117 495 K HA -0.147 4.173 4.320 0.000 0.000 0.269 495 K C -0.030 176.585 176.600 0.025 0.000 1.098 495 K CA 0.844 57.147 56.287 0.028 0.000 0.785 495 K CB -2.379 30.127 32.500 0.010 0.000 1.242 495 K HN 0.403 nan 8.250 nan 0.000 0.491 496 T N -1.469 113.110 114.554 0.042 0.000 2.693 496 T HA 0.546 4.896 4.350 0.000 0.000 0.304 496 T C -1.685 173.052 174.700 0.062 0.000 1.471 496 T CA -0.677 61.445 62.100 0.036 0.000 0.993 496 T CB 1.220 70.096 68.868 0.013 0.000 1.554 496 T HN 0.080 nan 8.240 nan 0.000 0.496 497 Q N 0.886 120.719 119.800 0.054 0.000 2.394 497 Q HA 0.567 4.907 4.340 0.000 0.000 0.273 497 Q C 0.984 177.022 176.000 0.063 0.000 1.089 497 Q CA -0.624 55.219 55.803 0.067 0.000 0.812 497 Q CB 1.953 30.721 28.738 0.049 0.000 1.353 497 Q HN 0.653 nan 8.270 nan 0.000 0.438 498 I N 1.154 121.770 120.570 0.076 0.000 2.315 498 I HA -0.303 3.867 4.170 0.000 0.000 0.251 498 I C 1.095 177.241 176.117 0.048 0.000 1.125 498 I CA 1.896 63.239 61.300 0.071 0.000 1.392 498 I CB 0.245 38.280 38.000 0.059 0.000 1.065 498 I HN 0.870 nan 8.210 nan 0.000 0.424 499 D N 0.158 120.578 120.400 0.034 0.000 2.378 499 D HA -0.190 4.450 4.640 0.000 0.000 0.227 499 D C 1.558 177.875 176.300 0.029 0.000 1.012 499 D CA 0.936 54.954 54.000 0.031 0.000 0.905 499 D CB -0.387 40.427 40.800 0.022 0.000 0.895 499 D HN 0.355 nan 8.370 nan 0.000 0.532 500 K N -0.374 120.042 120.400 0.027 0.000 2.358 500 K HA 0.249 4.570 4.320 0.000 0.000 0.197 500 K C 0.305 176.913 176.600 0.013 0.000 1.025 500 K CA -0.158 56.140 56.287 0.018 0.000 1.104 500 K CB 0.774 33.282 32.500 0.014 0.000 0.855 500 K HN 0.174 nan 8.250 nan 0.000 0.531 501 L N 0.576 121.811 121.223 0.021 0.000 2.360 501 L HA 0.177 4.517 4.340 0.000 0.000 0.271 501 L C 0.619 177.496 176.870 0.011 0.000 1.057 501 L CA -0.547 54.299 54.840 0.010 0.000 0.803 501 L CB 1.154 43.221 42.059 0.012 0.000 1.207 501 L HN -0.057 nan 8.230 nan 0.000 0.445 502 D N 0.196 120.593 120.400 -0.005 0.000 2.269 502 D HA 0.110 4.750 4.640 0.000 0.000 0.220 502 D C 0.109 176.387 176.300 -0.036 0.000 0.962 502 D CA 1.216 55.209 54.000 -0.013 0.000 0.884 502 D CB 0.521 41.313 40.800 -0.012 0.000 1.023 502 D HN 0.366 nan 8.370 nan 0.000 0.484 503 K N -0.033 120.329 120.400 -0.064 0.000 2.477 503 K HA 0.595 4.915 4.320 0.000 0.000 0.255 503 K C -0.943 175.543 176.600 -0.190 0.000 0.952 503 K CA -0.618 55.562 56.287 -0.178 0.000 0.826 503 K CB 3.040 35.351 32.500 -0.314 0.000 1.331 503 K HN -0.174 nan 8.250 nan 0.000 0.437 504 I N 2.253 122.666 120.570 -0.261 0.000 2.447 504 I HA 0.349 4.519 4.170 0.000 0.000 0.287 504 I C -1.095 174.841 176.117 -0.302 0.000 1.023 504 I CA -0.681 60.503 61.300 -0.192 0.000 1.083 504 I CB 1.081 39.061 38.000 -0.032 0.000 1.245 504 I HN 0.376 nan 8.210 nan 0.000 0.434 505 F N 3.350 123.267 119.950 -0.055 0.000 2.421 505 F HA 0.477 5.004 4.527 0.000 0.000 0.337 505 F C 0.573 176.394 175.800 0.035 0.000 1.105 505 F CA -0.528 57.470 58.000 -0.004 0.000 1.049 505 F CB 2.041 41.030 39.000 -0.019 0.000 1.139 505 F HN 0.321 nan 8.300 nan 0.000 0.479 506 T N 1.838 116.542 114.554 0.251 0.000 3.009 506 T HA 0.378 4.728 4.350 0.000 0.000 0.346 506 T C -3.010 171.827 174.700 0.228 0.000 1.092 506 T CA -2.398 59.860 62.100 0.263 0.000 1.080 506 T CB 0.990 70.045 68.868 0.313 0.000 1.037 506 T HN 0.167 nan 8.240 nan 0.000 0.487 507 P HA 0.377 nan 4.420 nan 0.000 0.268 507 P C -0.614 176.830 177.300 0.239 0.000 1.204 507 P CA -0.373 62.825 63.100 0.163 0.000 0.768 507 P CB 0.915 32.657 31.700 0.070 0.000 0.842 508 I N 2.754 123.465 120.570 0.235 0.000 2.436 508 I HA 0.287 4.457 4.170 0.000 0.000 0.289 508 I C 0.587 176.849 176.117 0.243 0.000 1.010 508 I CA -0.693 60.730 61.300 0.205 0.000 1.098 508 I CB 1.785 39.786 38.000 0.002 0.000 1.266 508 I HN 0.314 nan 8.210 nan 0.000 0.434 509 N N 7.553 126.329 118.700 0.125 0.000 2.426 509 N HA 0.428 5.168 4.740 0.000 0.000 0.275 509 N C -1.419 174.003 175.510 -0.148 0.000 1.019 509 N CA -0.422 52.452 53.050 -0.294 0.000 0.941 509 N CB 1.188 39.400 38.487 -0.458 0.000 1.123 509 N HN 0.512 nan 8.380 nan 0.000 0.486 510 L N 3.840 124.948 121.223 -0.191 0.000 2.295 510 L HA 0.303 4.643 4.340 0.000 0.000 0.281 510 L C 0.351 177.175 176.870 -0.077 0.000 1.018 510 L CA -0.674 54.135 54.840 -0.051 0.000 0.841 510 L CB 0.850 42.935 42.059 0.043 0.000 1.218 510 L HN 0.630 nan 8.230 nan 0.000 0.424 511 N N 3.140 121.815 118.700 -0.042 0.000 2.708 511 N HA -0.232 4.508 4.740 0.000 0.000 0.249 511 N C 0.048 175.542 175.510 -0.027 0.000 1.097 511 N CA 0.743 53.782 53.050 -0.019 0.000 0.710 511 N CB -0.614 37.874 38.487 0.003 0.000 1.032 511 N HN 0.752 nan 8.380 nan 0.000 0.551 512 Q N -3.128 116.619 119.800 -0.087 0.000 2.480 512 Q HA -0.245 4.095 4.340 0.000 0.000 0.265 512 Q C 0.790 176.799 176.000 0.016 0.000 1.072 512 Q CA 1.642 57.409 55.803 -0.060 0.000 1.018 512 Q CB -2.163 26.596 28.738 0.035 0.000 1.433 512 Q HN 0.889 nan 8.270 nan 0.000 0.513 513 S N -2.771 112.870 115.700 -0.098 0.000 2.684 513 S HA 0.231 4.701 4.470 0.000 0.000 0.268 513 S C -0.081 174.304 174.600 -0.359 0.000 1.075 513 S CA 0.207 58.356 58.200 -0.084 0.000 1.184 513 S CB 0.745 63.992 63.200 0.079 0.000 1.129 513 S HN 0.454 nan 8.310 nan 0.000 0.630 514 H N -1.047 117.726 119.070 -0.495 0.000 3.046 514 H HA 0.625 5.181 4.556 0.000 0.000 0.361 514 H C -2.404 172.664 175.328 -0.433 0.000 1.235 514 H CA -0.916 54.868 56.048 -0.439 0.000 1.146 514 H CB 1.115 30.741 29.762 -0.226 0.000 1.859 514 H HN 0.325 nan 8.280 nan 0.000 0.548 515 W N 2.720 123.593 121.300 -0.713 0.000 2.666 515 W HA 0.775 5.435 4.660 0.000 0.000 0.334 515 W C -0.464 175.667 176.519 -0.647 0.000 1.051 515 W CA -0.493 56.562 57.345 -0.483 0.000 1.224 515 W CB 2.016 31.284 29.460 -0.320 0.000 1.405 515 W HN 0.776 nan 8.180 nan 0.000 0.513 516 A N 1.800 124.584 122.820 -0.060 0.000 2.524 516 A HA 0.907 5.227 4.320 0.000 0.000 0.289 516 A C -2.332 175.208 177.584 -0.074 0.000 1.248 516 A CA -0.706 51.241 52.037 -0.151 0.000 0.712 516 A CB 1.770 20.674 19.000 -0.160 0.000 1.312 516 A HN 0.672 nan 8.150 nan 0.000 0.441 517 L N -0.582 120.524 121.223 -0.196 0.000 2.455 517 L HA 0.762 5.102 4.340 0.000 0.000 0.264 517 L C -0.021 176.812 176.870 -0.061 0.000 0.968 517 L CA 0.203 55.011 54.840 -0.054 0.000 0.827 517 L CB 1.971 44.026 42.059 -0.006 0.000 1.317 517 L HN 1.128 nan 8.230 nan 0.000 0.407 518 G N 4.589 113.426 108.800 0.061 0.000 2.371 518 G HA2 0.668 4.628 3.960 0.000 0.000 0.326 518 G HA3 0.668 4.628 3.960 0.000 0.000 0.326 518 G C -1.077 173.869 174.900 0.077 0.000 1.127 518 G CA -0.452 44.698 45.100 0.083 0.000 0.885 518 G HN 0.584 nan 8.290 nan 0.000 0.477 519 I N 2.357 122.939 120.570 0.020 0.000 2.439 519 I HA 0.281 4.451 4.170 0.000 0.000 0.283 519 I C -0.511 175.551 176.117 -0.092 0.000 1.023 519 I CA -0.496 60.727 61.300 -0.128 0.000 1.100 519 I CB 1.938 39.875 38.000 -0.105 0.000 1.238 519 I HN 0.216 nan 8.210 nan 0.000 0.445 520 I N 5.337 125.838 120.570 -0.115 0.000 2.312 520 I HA 0.160 4.330 4.170 0.000 0.000 0.291 520 I C -0.051 176.037 176.117 -0.049 0.000 1.031 520 I CA -0.010 61.309 61.300 0.033 0.000 1.293 520 I CB 0.784 38.857 38.000 0.122 0.000 1.403 520 I HN 0.498 nan 8.210 nan 0.000 0.484 521 D N 7.270 127.657 120.400 -0.020 0.000 2.473 521 D HA 0.232 4.873 4.640 0.000 0.000 0.226 521 D C 0.796 177.051 176.300 -0.075 0.000 1.089 521 D CA -0.294 53.655 54.000 -0.085 0.000 0.883 521 D CB 1.250 41.982 40.800 -0.112 0.000 1.029 521 D HN 0.411 nan 8.370 nan 0.000 0.517 522 L N 3.295 124.531 121.223 0.021 0.000 2.141 522 L HA -0.075 4.265 4.340 0.000 0.000 0.209 522 L C 2.506 179.354 176.870 -0.038 0.000 1.094 522 L CA 0.897 55.796 54.840 0.099 0.000 0.763 522 L CB -0.193 41.953 42.059 0.145 0.000 0.908 522 L HN 0.315 nan 8.230 nan 0.000 0.437 523 K N 0.901 121.265 120.400 -0.060 0.000 2.062 523 K HA -0.148 4.172 4.320 0.000 0.000 0.205 523 K C 1.757 178.284 176.600 -0.122 0.000 1.051 523 K CA 1.301 57.547 56.287 -0.067 0.000 0.941 523 K CB 0.127 32.601 32.500 -0.043 0.000 0.719 523 K HN 0.252 nan 8.250 nan 0.000 0.440 524 K N 0.658 120.959 120.400 -0.165 0.000 2.426 524 K HA 0.064 4.384 4.320 0.000 0.000 0.193 524 K C -0.264 176.130 176.600 -0.344 0.000 1.028 524 K CA 0.098 56.271 56.287 -0.189 0.000 1.047 524 K CB 0.291 32.710 32.500 -0.134 0.000 0.821 524 K HN 0.077 nan 8.250 nan 0.000 0.513 525 K N 1.721 121.746 120.400 -0.626 0.000 3.244 525 K HA -0.151 4.170 4.320 0.000 0.000 0.270 525 K C -0.770 175.180 176.600 -1.083 0.000 1.016 525 K CA 1.016 56.450 56.287 -1.421 0.000 0.754 525 K CB -2.082 29.960 32.500 -0.764 0.000 1.326 525 K HN 0.484 nan 8.250 nan 0.000 0.465 526 T N -2.300 111.859 114.554 -0.659 0.000 2.909 526 T HA 0.757 5.107 4.350 0.000 0.000 0.299 526 T C -0.138 174.595 174.700 0.056 0.000 1.073 526 T CA -1.041 60.953 62.100 -0.177 0.000 0.999 526 T CB 2.193 71.005 68.868 -0.093 0.000 1.098 526 T HN 0.171 nan 8.240 nan 0.000 0.477 527 I N 1.603 122.270 120.570 0.161 0.000 2.418 527 I HA 0.641 4.811 4.170 0.000 0.000 0.287 527 I C 0.482 176.665 176.117 0.110 0.000 1.008 527 I CA -0.887 60.518 61.300 0.175 0.000 1.104 527 I CB 1.848 39.984 38.000 0.227 0.000 1.264 527 I HN 0.992 nan 8.210 nan 0.000 0.438 528 G N 4.639 113.484 108.800 0.076 0.000 2.482 528 G HA2 0.530 4.490 3.960 0.000 0.000 0.317 528 G HA3 0.530 4.490 3.960 0.000 0.000 0.317 528 G C -2.118 172.823 174.900 0.067 0.000 1.241 528 G CA -0.398 44.737 45.100 0.059 0.000 0.967 528 G HN 0.454 nan 8.290 nan 0.000 0.482 529 Y N 1.995 122.224 120.300 -0.119 0.000 2.328 529 Y HA 0.627 5.177 4.550 0.000 0.000 0.336 529 Y C -1.062 174.681 175.900 -0.262 0.000 0.960 529 Y CA -1.163 56.813 58.100 -0.207 0.000 1.134 529 Y CB 2.042 40.318 38.460 -0.307 0.000 1.166 529 Y HN 0.473 nan 8.280 nan 0.000 0.464 530 V N 7.272 126.747 119.914 -0.732 0.000 2.483 530 V HA 0.495 4.615 4.120 0.000 0.000 0.297 530 V C -1.719 174.021 176.094 -0.590 0.000 1.027 530 V CA -0.280 61.733 62.300 -0.478 0.000 0.855 530 V CB 1.526 33.257 31.823 -0.154 0.000 0.995 530 V HN 0.870 nan 8.190 nan 0.000 0.424 531 D N 3.449 123.601 120.400 -0.413 0.000 2.896 531 D HA 0.330 4.970 4.640 0.000 0.000 0.241 531 D C 0.612 176.902 176.300 -0.016 0.000 1.188 531 D CA 0.052 53.917 54.000 -0.225 0.000 0.879 531 D CB 2.644 43.335 40.800 -0.182 0.000 1.553 531 D HN 0.541 nan 8.370 nan 0.000 0.515 532 S N 2.629 118.344 115.700 0.025 0.000 2.631 532 S HA 0.124 4.594 4.470 0.000 0.000 0.217 532 S C 0.623 175.182 174.600 -0.069 0.000 0.958 532 S CA -0.256 57.928 58.200 -0.026 0.000 0.920 532 S CB 0.172 63.282 63.200 -0.151 0.000 0.776 532 S HN 0.312 nan 8.310 nan 0.000 0.517 533 L N 1.614 122.858 121.223 0.036 0.000 2.475 533 L HA 0.554 4.895 4.340 0.000 0.000 0.253 533 L C -0.662 176.186 176.870 -0.036 0.000 1.483 533 L CA 0.072 54.871 54.840 -0.069 0.000 0.869 533 L CB 1.243 43.194 42.059 -0.179 0.000 1.086 533 L HN 0.219 nan 8.230 nan 0.000 0.514 534 S N 0.578 116.293 115.700 0.026 0.000 2.526 534 S HA 0.532 5.002 4.470 0.000 0.000 0.293 534 S C 0.378 174.993 174.600 0.025 0.000 1.092 534 S CA -0.640 57.609 58.200 0.082 0.000 0.980 534 S CB 1.118 64.473 63.200 0.259 0.000 1.048 534 S HN 0.482 nan 8.310 nan 0.000 0.483 535 N N 2.212 120.909 118.700 -0.005 0.000 2.336 535 N HA 0.284 5.024 4.740 0.000 0.000 0.189 535 N C 0.717 176.173 175.510 -0.089 0.000 1.113 535 N CA 0.785 53.810 53.050 -0.040 0.000 0.858 535 N CB 0.733 39.197 38.487 -0.039 0.000 0.970 535 N HN 0.940 nan 8.380 nan 0.000 0.471 536 G N 0.811 109.514 108.800 -0.162 0.000 2.354 536 G HA2 -0.088 3.872 3.960 0.000 0.000 0.582 536 G HA3 -0.088 3.872 3.960 0.000 0.000 0.582 536 G C -3.058 171.458 174.900 -0.641 0.000 1.316 536 G CA -1.179 43.663 45.100 -0.430 0.000 0.995 536 G HN -0.156 nan 8.290 nan 0.000 0.573 537 P HA 0.166 nan 4.420 nan 0.000 0.259 537 P C -0.235 176.965 177.300 -0.167 0.000 1.163 537 P CA 0.628 63.455 63.100 -0.455 0.000 0.760 537 P CB 0.301 31.880 31.700 -0.202 0.000 0.762 538 N N 1.731 120.372 118.700 -0.099 0.000 2.902 538 N HA 0.485 5.225 4.740 0.000 0.000 0.268 538 N C 0.311 175.906 175.510 0.143 0.000 1.450 538 N CA -0.643 52.429 53.050 0.037 0.000 0.819 538 N CB 0.166 38.662 38.487 0.015 0.000 1.540 538 N HN 0.090 nan 8.380 nan 0.000 0.545 539 A N -0.366 122.561 122.820 0.179 0.000 2.016 539 A HA 0.044 4.365 4.320 0.000 0.000 0.217 539 A C 1.661 179.334 177.584 0.148 0.000 1.162 539 A CA 1.136 53.325 52.037 0.254 0.000 0.662 539 A CB -0.678 18.412 19.000 0.149 0.000 0.812 539 A HN 0.597 nan 8.150 nan 0.000 0.450 540 M N 0.831 120.455 119.600 0.039 0.000 2.229 540 M HA -0.081 4.399 4.480 0.000 0.000 0.264 540 M C 2.320 178.533 176.300 -0.144 0.000 1.063 540 M CA 1.852 57.140 55.300 -0.019 0.000 1.114 540 M CB -1.925 30.657 32.600 -0.031 0.000 1.387 540 M HN 0.610 nan 8.290 nan 0.000 0.420 541 S N 0.149 115.693 115.700 -0.259 0.000 2.402 541 S HA -0.067 4.403 4.470 0.000 0.000 0.229 541 S C 2.020 176.358 174.600 -0.437 0.000 1.021 541 S CA 0.741 58.577 58.200 -0.607 0.000 0.974 541 S CB -0.898 62.008 63.200 -0.491 0.000 0.800 541 S HN 0.408 nan 8.310 nan 0.000 0.484 542 F N 2.124 122.019 119.950 -0.091 0.000 2.163 542 F HA 0.152 4.679 4.527 0.000 0.000 0.297 542 F C 2.932 178.715 175.800 -0.029 0.000 1.094 542 F CA 0.662 58.640 58.000 -0.036 0.000 1.290 542 F CB -0.552 38.445 39.000 -0.005 0.000 1.017 542 F HN 0.321 nan 8.300 nan 0.000 0.483 543 A N 0.555 123.470 122.820 0.158 0.000 1.908 543 A HA -0.187 4.133 4.320 0.000 0.000 0.218 543 A C 2.147 179.793 177.584 0.103 0.000 1.181 543 A CA 1.683 53.788 52.037 0.113 0.000 0.627 543 A CB -1.067 17.986 19.000 0.088 0.000 0.818 543 A HN 0.405 nan 8.150 nan 0.000 0.445 544 I N -0.478 120.092 120.570 -0.000 0.000 2.142 544 I HA -0.274 3.897 4.170 0.000 0.000 0.240 544 I C 2.417 178.552 176.117 0.029 0.000 1.078 544 I CA 1.303 62.580 61.300 -0.038 0.000 1.343 544 I CB -0.399 37.381 38.000 -0.367 0.000 1.046 544 I HN 0.293 nan 8.210 nan 0.000 0.405 545 L N 0.297 121.516 121.223 -0.006 0.000 2.042 545 L HA -0.226 4.114 4.340 0.000 0.000 0.210 545 L C 2.818 179.771 176.870 0.138 0.000 1.076 545 L CA 2.080 56.969 54.840 0.082 0.000 0.749 545 L CB -1.160 40.947 42.059 0.081 0.000 0.893 545 L HN 0.452 nan 8.230 nan 0.000 0.432 546 T N -4.442 110.203 114.554 0.152 0.000 2.915 546 T HA -0.154 4.196 4.350 0.000 0.000 0.269 546 T C 1.498 176.273 174.700 0.124 0.000 1.071 546 T CA 1.165 63.344 62.100 0.132 0.000 1.132 546 T CB -0.302 68.636 68.868 0.116 0.000 0.878 546 T HN 0.179 nan 8.240 nan 0.000 0.479 547 D N 1.436 121.929 120.400 0.155 0.000 2.117 547 D HA 0.044 4.684 4.640 0.000 0.000 0.198 547 D C 2.074 178.501 176.300 0.212 0.000 0.982 547 D CA 0.770 54.873 54.000 0.171 0.000 0.828 547 D CB -0.306 40.649 40.800 0.259 0.000 0.967 547 D HN 0.385 nan 8.370 nan 0.000 0.464 548 L N 0.317 121.684 121.223 0.239 0.000 2.109 548 L HA -0.120 4.220 4.340 0.000 0.000 0.207 548 L C 2.550 179.548 176.870 0.212 0.000 1.086 548 L CA 0.821 55.823 54.840 0.270 0.000 0.760 548 L CB -0.350 41.852 42.059 0.238 0.000 0.910 548 L HN 0.041 nan 8.230 nan 0.000 0.437 549 Q N 0.837 120.718 119.800 0.135 0.000 2.119 549 Q HA -0.263 4.077 4.340 0.000 0.000 0.201 549 Q C 2.247 178.240 176.000 -0.011 0.000 0.972 549 Q CA 1.632 57.459 55.803 0.039 0.000 0.847 549 Q CB 0.074 28.842 28.738 0.051 0.000 0.903 549 Q HN 0.340 nan 8.270 nan 0.000 0.433 550 K N -0.556 119.867 120.400 0.039 0.000 2.057 550 K HA -0.242 4.078 4.320 0.000 0.000 0.207 550 K C 2.017 178.589 176.600 -0.047 0.000 1.049 550 K CA 1.499 57.784 56.287 -0.005 0.000 0.931 550 K CB -0.389 32.135 32.500 0.040 0.000 0.714 550 K HN 0.293 nan 8.250 nan 0.000 0.440 551 Y N 1.149 121.440 120.300 -0.015 0.000 2.128 551 Y HA -0.259 4.291 4.550 0.000 0.000 0.284 551 Y C 1.882 177.741 175.900 -0.068 0.000 1.154 551 Y CA 1.710 59.834 58.100 0.040 0.000 1.149 551 Y CB -0.413 38.178 38.460 0.219 0.000 0.976 551 Y HN -0.137 nan 8.280 nan 0.000 0.505 552 V N 0.572 120.428 119.914 -0.097 0.000 2.295 552 V HA -0.391 3.729 4.120 0.000 0.000 0.246 552 V C 2.421 178.270 176.094 -0.409 0.000 1.049 552 V CA 2.412 64.562 62.300 -0.250 0.000 1.024 552 V CB -0.686 30.978 31.823 -0.265 0.000 0.648 552 V HN 0.485 nan 8.190 nan 0.000 0.447 553 M N -0.840 118.522 119.600 -0.397 0.000 2.117 553 M HA -0.151 4.329 4.480 0.000 0.000 0.262 553 M C 2.311 178.131 176.300 -0.801 0.000 1.065 553 M CA 1.680 56.686 55.300 -0.491 0.000 1.114 553 M CB -0.462 31.949 32.600 -0.314 0.000 1.361 553 M HN 0.305 nan 8.290 nan 0.000 0.408 554 E N 0.116 119.821 120.200 -0.826 0.000 2.046 554 E HA -0.190 4.160 4.350 0.000 0.000 0.190 554 E C 1.840 177.864 176.600 -0.960 0.000 0.982 554 E CA 1.209 56.972 56.400 -1.061 0.000 0.800 554 E CB -0.391 28.437 29.700 -1.452 0.000 0.756 554 E HN 0.425 nan 8.360 nan 0.000 0.449 555 E N 1.262 120.929 120.200 -0.888 0.000 2.153 555 E HA -0.106 4.244 4.350 0.000 0.000 0.194 555 E C 1.751 178.180 176.600 -0.285 0.000 0.988 555 E CA 1.349 57.465 56.400 -0.475 0.000 0.811 555 E CB -0.117 29.195 29.700 -0.647 0.000 0.746 555 E HN 0.138 nan 8.360 nan 0.000 0.466 556 S N -0.361 115.139 115.700 -0.332 0.000 2.593 556 S HA 0.091 4.561 4.470 0.000 0.000 0.217 556 S C 0.327 174.816 174.600 -0.185 0.000 0.966 556 S CA 0.144 58.222 58.200 -0.204 0.000 0.914 556 S CB -0.321 62.765 63.200 -0.190 0.000 0.776 556 S HN 0.271 nan 8.310 nan 0.000 0.523 557 K N 0.732 120.979 120.400 -0.256 0.000 3.150 557 K HA -0.199 4.122 4.320 0.000 0.000 0.267 557 K C -0.574 175.990 176.600 -0.061 0.000 1.028 557 K CA 0.687 56.894 56.287 -0.134 0.000 0.753 557 K CB -2.577 29.904 32.500 -0.032 0.000 1.288 557 K HN 0.721 nan 8.250 nan 0.000 0.473 558 H N -2.578 116.414 119.070 -0.130 0.000 2.713 558 H HA -0.201 4.355 4.556 0.000 0.000 0.311 558 H C 1.272 176.554 175.328 -0.078 0.000 1.175 558 H CA 1.365 57.347 56.048 -0.109 0.000 1.143 558 H CB -1.695 28.015 29.762 -0.088 0.000 1.434 558 H HN 0.683 nan 8.280 nan 0.000 0.418 559 T N -2.576 111.950 114.554 -0.047 0.000 3.034 559 T HA 0.300 4.651 4.350 0.000 0.000 0.248 559 T C 0.979 175.665 174.700 -0.024 0.000 1.040 559 T CA 0.574 62.664 62.100 -0.017 0.000 1.107 559 T CB 0.748 69.608 68.868 -0.014 0.000 0.932 559 T HN 0.521 nan 8.240 nan 0.000 0.474 560 I N -3.764 116.755 120.570 -0.086 0.000 2.994 560 I HA 0.817 4.987 4.170 0.000 0.000 0.306 560 I C 0.909 176.848 176.117 -0.295 0.000 1.195 560 I CA -0.805 60.440 61.300 -0.092 0.000 1.001 560 I CB 1.799 39.789 38.000 -0.016 0.000 1.244 560 I HN 0.244 nan 8.210 nan 0.000 0.437 561 G N 2.807 111.314 108.800 -0.488 0.000 2.339 561 G HA2 -0.282 3.678 3.960 0.000 0.000 0.209 561 G HA3 -0.282 3.678 3.960 0.000 0.000 0.209 561 G C 0.814 175.482 174.900 -0.386 0.000 1.015 561 G CA 0.447 44.990 45.100 -0.928 0.000 0.635 561 G HN 1.045 nan 8.290 nan 0.000 0.499 562 E N 1.148 121.271 120.200 -0.129 0.000 2.265 562 E HA -0.062 4.288 4.350 0.000 0.000 0.196 562 E C 1.408 178.046 176.600 0.063 0.000 0.996 562 E CA 1.666 58.056 56.400 -0.017 0.000 0.832 562 E CB -0.256 29.449 29.700 0.008 0.000 0.756 562 E HN 0.527 nan 8.360 nan 0.000 0.491 563 D N -0.284 120.200 120.400 0.141 0.000 2.402 563 D HA 0.032 4.672 4.640 0.000 0.000 0.216 563 D C -0.289 176.189 176.300 0.297 0.000 1.128 563 D CA -0.546 53.563 54.000 0.181 0.000 0.833 563 D CB -0.431 40.458 40.800 0.147 0.000 0.971 563 D HN -0.014 nan 8.370 nan 0.000 0.503 564 F N 1.526 121.495 119.950 0.032 0.000 2.506 564 F HA 0.252 4.779 4.527 0.000 0.000 0.351 564 F C 1.068 176.895 175.800 0.046 0.000 1.136 564 F CA -1.108 56.914 58.000 0.036 0.000 1.298 564 F CB 0.375 39.399 39.000 0.039 0.000 1.145 564 F HN -0.184 nan 8.300 nan 0.000 0.593 565 D N 2.601 123.096 120.400 0.159 0.000 2.277 565 D HA 0.285 4.925 4.640 0.000 0.000 0.249 565 D C -0.746 175.639 176.300 0.142 0.000 1.134 565 D CA -0.167 53.904 54.000 0.118 0.000 0.863 565 D CB 0.494 41.327 40.800 0.055 0.000 1.143 565 D HN 0.293 nan 8.370 nan 0.000 0.458 566 L N 4.498 125.817 121.223 0.160 0.000 2.265 566 L HA 0.458 4.798 4.340 0.000 0.000 0.288 566 L C -0.103 176.854 176.870 0.144 0.000 1.058 566 L CA -0.861 54.080 54.840 0.167 0.000 0.809 566 L CB 1.021 43.204 42.059 0.207 0.000 1.179 566 L HN 0.353 nan 8.230 nan 0.000 0.429 567 I N 1.921 122.557 120.570 0.110 0.000 2.582 567 I HA 0.285 4.455 4.170 0.000 0.000 0.292 567 I C -0.542 175.635 176.117 0.100 0.000 1.066 567 I CA -0.323 61.037 61.300 0.101 0.000 1.053 567 I CB 2.042 40.091 38.000 0.081 0.000 1.241 567 I HN 0.477 nan 8.210 nan 0.000 0.421 568 H N 6.956 126.032 119.070 0.010 0.000 2.820 568 H HA 0.519 5.075 4.556 0.000 0.000 0.278 568 H C -1.009 174.339 175.328 0.033 0.000 1.142 568 H CA -0.400 55.667 56.048 0.032 0.000 1.346 568 H CB 0.429 30.175 29.762 -0.027 0.000 1.438 568 H HN 0.549 nan 8.280 nan 0.000 0.473 569 L N 4.592 125.852 121.223 0.062 0.000 2.380 569 L HA 0.113 4.453 4.340 0.000 0.000 0.273 569 L C 0.386 177.304 176.870 0.079 0.000 1.138 569 L CA -0.418 54.456 54.840 0.057 0.000 0.832 569 L CB 0.574 42.637 42.059 0.008 0.000 1.124 569 L HN 0.660 nan 8.230 nan 0.000 0.454 570 D N 1.722 122.164 120.400 0.069 0.000 2.372 570 D HA 0.349 4.989 4.640 0.000 0.000 0.243 570 D C -0.213 176.088 176.300 0.003 0.000 1.121 570 D CA 0.028 54.056 54.000 0.047 0.000 0.898 570 D CB 1.509 42.319 40.800 0.016 0.000 1.202 570 D HN 0.666 nan 8.370 nan 0.000 0.428 571 C N 0.050 119.343 119.300 -0.011 0.000 3.311 571 C HA 0.569 5.029 4.460 0.000 0.000 0.325 571 C C -2.943 172.004 174.990 -0.071 0.000 1.352 571 C CA -2.009 56.971 59.018 -0.062 0.000 1.308 571 C CB 0.902 28.657 27.740 0.026 0.000 1.619 571 C HN 0.317 nan 8.230 nan 0.000 0.469 572 P HA 0.216 nan 4.420 nan 0.000 0.264 572 P C -0.754 176.623 177.300 0.129 0.000 1.193 572 P CA 0.727 63.790 63.100 -0.062 0.000 0.763 572 P CB 0.389 31.955 31.700 -0.222 0.000 0.810 573 Q N 2.056 121.874 119.800 0.030 0.000 2.230 573 Q HA 0.165 4.505 4.340 0.000 0.000 0.253 573 Q C 0.365 176.225 176.000 -0.234 0.000 0.919 573 Q CA -0.502 55.244 55.803 -0.094 0.000 0.908 573 Q CB 1.357 30.048 28.738 -0.078 0.000 1.245 573 Q HN 0.527 nan 8.270 nan 0.000 0.437 574 Q N 2.690 122.139 119.800 -0.585 0.000 2.352 574 Q HA 0.224 4.564 4.340 0.000 0.000 0.260 574 Q C -1.851 173.965 176.000 -0.307 0.000 0.976 574 Q CA -1.312 54.080 55.803 -0.685 0.000 0.881 574 Q CB 0.638 28.841 28.738 -0.890 0.000 1.235 574 Q HN 0.262 nan 8.270 nan 0.000 0.419 575 P HA 0.080 nan 4.420 nan 0.000 0.261 575 P C -1.332 175.837 177.300 -0.218 0.000 1.352 575 P CA 0.211 63.189 63.100 -0.202 0.000 0.891 575 P CB 0.176 31.730 31.700 -0.243 0.000 1.383 576 N N -2.283 116.243 118.700 -0.291 0.000 2.972 576 N HA 0.423 5.163 4.740 0.000 0.000 0.262 576 N C 0.552 175.863 175.510 -0.332 0.000 1.478 576 N CA -0.759 52.080 53.050 -0.352 0.000 0.841 576 N CB -0.079 38.002 38.487 -0.677 0.000 1.512 576 N HN -0.237 nan 8.380 nan 0.000 0.548 577 G N -1.799 106.877 108.800 -0.207 0.000 3.284 577 G HA2 0.098 4.059 3.960 0.000 0.000 0.236 577 G HA3 0.098 4.059 3.960 0.000 0.000 0.236 577 G C -0.307 174.625 174.900 0.054 0.000 1.158 577 G CA 0.182 45.260 45.100 -0.036 0.000 0.774 577 G HN 0.666 nan 8.290 nan 0.000 0.545 578 Y N -3.332 117.037 120.300 0.116 0.000 2.432 578 Y HA 0.405 4.955 4.550 0.000 0.000 0.252 578 Y C 1.018 176.949 175.900 0.053 0.000 1.097 578 Y CA -0.738 57.445 58.100 0.139 0.000 1.250 578 Y CB 0.324 39.004 38.460 0.366 0.000 1.245 578 Y HN -0.019 nan 8.280 nan 0.000 0.522 579 D N 1.028 121.394 120.400 -0.058 0.000 2.340 579 D HA -0.019 4.621 4.640 0.000 0.000 0.220 579 D C 1.910 178.277 176.300 0.113 0.000 1.039 579 D CA 0.798 54.870 54.000 0.119 0.000 0.866 579 D CB -0.176 40.721 40.800 0.163 0.000 0.913 579 D HN 0.597 nan 8.370 nan 0.000 0.523 580 C N -0.767 118.531 119.300 -0.002 0.000 2.398 580 C HA -0.073 4.387 4.460 0.000 0.000 0.276 580 C C 2.714 177.733 174.990 0.047 0.000 1.222 580 C CA 0.926 59.941 59.018 -0.004 0.000 1.746 580 C CB -1.289 26.390 27.740 -0.102 0.000 2.039 580 C HN 0.292 nan 8.230 nan 0.000 0.470 581 G N 0.890 109.733 108.800 0.072 0.000 2.422 581 G HA2 -0.039 3.922 3.960 0.000 0.000 0.218 581 G HA3 -0.039 3.922 3.960 0.000 0.000 0.218 581 G C 1.471 176.251 174.900 -0.201 0.000 1.146 581 G CA 1.022 45.992 45.100 -0.218 0.000 0.769 581 G HN 0.530 nan 8.290 nan 0.000 0.547 582 I N -0.142 120.379 120.570 -0.082 0.000 2.252 582 I HA -0.088 4.082 4.170 0.000 0.000 0.245 582 I C 2.415 178.406 176.117 -0.210 0.000 1.102 582 I CA 0.896 62.101 61.300 -0.158 0.000 1.385 582 I CB -1.009 36.958 38.000 -0.055 0.000 1.064 582 I HN 0.150 nan 8.210 nan 0.000 0.414 583 Y N 0.644 120.826 120.300 -0.196 0.000 2.274 583 Y HA -0.150 4.400 4.550 0.000 0.000 0.290 583 Y C 2.674 178.446 175.900 -0.212 0.000 1.145 583 Y CA 0.963 58.946 58.100 -0.195 0.000 1.203 583 Y CB -0.895 37.536 38.460 -0.047 0.000 0.984 583 Y HN -0.118 nan 8.280 nan 0.000 0.533 584 V N -1.446 118.433 119.914 -0.060 0.000 2.287 584 V HA -0.370 3.751 4.120 0.000 0.000 0.248 584 V C 2.377 178.371 176.094 -0.168 0.000 1.053 584 V CA 1.884 64.121 62.300 -0.104 0.000 1.027 584 V CB -0.926 30.814 31.823 -0.138 0.000 0.646 584 V HN 0.522 nan 8.190 nan 0.000 0.447 585 C N -0.479 118.642 119.300 -0.298 0.000 2.429 585 C HA -0.197 4.263 4.460 0.000 0.000 0.277 585 C C 2.834 177.599 174.990 -0.374 0.000 1.262 585 C CA 1.296 60.041 59.018 -0.455 0.000 1.733 585 C CB -0.991 26.172 27.740 -0.962 0.000 2.010 585 C HN 0.533 nan 8.230 nan 0.000 0.483 586 M N 0.729 120.036 119.600 -0.489 0.000 2.117 586 M HA -0.128 4.352 4.480 0.000 0.000 0.262 586 M C 1.965 178.058 176.300 -0.346 0.000 1.065 586 M CA 1.471 56.410 55.300 -0.602 0.000 1.114 586 M CB -0.709 31.022 32.600 -1.449 0.000 1.361 586 M HN 0.428 nan 8.290 nan 0.000 0.408 587 N N -0.006 118.561 118.700 -0.222 0.000 2.223 587 N HA -0.097 4.643 4.740 0.000 0.000 0.185 587 N C 1.610 177.185 175.510 0.108 0.000 1.016 587 N CA 1.620 54.723 53.050 0.089 0.000 0.863 587 N CB -0.336 38.225 38.487 0.123 0.000 0.983 587 N HN 0.361 nan 8.380 nan 0.000 0.429 588 T N 1.507 116.053 114.554 -0.013 0.000 2.770 588 T HA -0.053 4.297 4.350 0.000 0.000 0.263 588 T C 2.003 176.592 174.700 -0.186 0.000 1.039 588 T CA 0.363 62.297 62.100 -0.276 0.000 1.142 588 T CB -0.269 68.416 68.868 -0.305 0.000 0.868 588 T HN 0.092 nan 8.240 nan 0.000 0.435 589 L N 0.306 121.595 121.223 0.109 0.000 1.989 589 L HA -0.086 4.254 4.340 0.000 0.000 0.211 589 L C 2.133 179.067 176.870 0.106 0.000 1.071 589 L CA 1.863 56.798 54.840 0.158 0.000 0.749 589 L CB -0.855 41.403 42.059 0.333 0.000 0.890 589 L HN 0.202 nan 8.230 nan 0.000 0.431 590 Y N 0.102 120.433 120.300 0.052 0.000 2.200 590 Y HA 0.009 4.559 4.550 0.000 0.000 0.290 590 Y C 2.542 178.515 175.900 0.123 0.000 1.137 590 Y CA 1.355 59.522 58.100 0.113 0.000 1.163 590 Y CB -1.235 37.363 38.460 0.230 0.000 0.988 590 Y HN 0.265 nan 8.280 nan 0.000 0.518 591 G N -0.755 108.231 108.800 0.311 0.000 2.418 591 G HA2 -0.281 3.679 3.960 0.000 0.000 0.217 591 G HA3 -0.281 3.679 3.960 0.000 0.000 0.217 591 G C 1.889 176.991 174.900 0.336 0.000 1.158 591 G CA 1.356 46.655 45.100 0.331 0.000 0.771 591 G HN 0.476 nan 8.290 nan 0.000 0.545 592 S N 0.836 116.682 115.700 0.244 0.000 2.399 592 S HA 0.194 4.664 4.470 0.000 0.000 0.231 592 S C 2.281 176.929 174.600 0.081 0.000 1.022 592 S CA 1.375 59.687 58.200 0.187 0.000 0.983 592 S CB -0.249 62.912 63.200 -0.065 0.000 0.803 592 S HN 0.591 nan 8.310 nan 0.000 0.480 593 A N 0.834 123.676 122.820 0.036 0.000 2.275 593 A HA 0.250 4.570 4.320 0.000 0.000 0.212 593 A C 0.443 178.039 177.584 0.020 0.000 1.201 593 A CA 0.227 52.258 52.037 -0.009 0.000 0.843 593 A CB -0.417 18.533 19.000 -0.084 0.000 0.873 593 A HN 0.400 nan 8.150 nan 0.000 0.492 594 D N -0.724 119.718 120.400 0.070 0.000 2.686 594 D HA -0.172 4.468 4.640 0.000 0.000 0.235 594 D C 0.235 176.576 176.300 0.068 0.000 1.160 594 D CA 1.164 55.208 54.000 0.073 0.000 0.645 594 D CB -1.316 39.509 40.800 0.042 0.000 1.039 594 D HN 0.662 nan 8.370 nan 0.000 0.423 595 A N 0.451 123.331 122.820 0.101 0.000 2.325 595 A HA 0.663 4.983 4.320 0.000 0.000 0.333 595 A C -2.226 175.486 177.584 0.214 0.000 1.155 595 A CA -1.293 50.817 52.037 0.121 0.000 0.814 595 A CB 1.067 20.090 19.000 0.039 0.000 1.206 595 A HN -0.130 nan 8.150 nan 0.000 0.482 596 P HA 0.137 nan 4.420 nan 0.000 0.266 596 P C -0.732 176.651 177.300 0.138 0.000 1.195 596 P CA 0.180 63.350 63.100 0.117 0.000 0.768 596 P CB 0.287 32.029 31.700 0.070 0.000 0.838 597 L N 3.521 124.736 121.223 -0.013 0.000 2.395 597 L HA 0.129 4.469 4.340 0.000 0.000 0.268 597 L C 0.509 177.062 176.870 -0.528 0.000 1.223 597 L CA 0.212 54.877 54.840 -0.292 0.000 1.093 597 L CB -0.511 41.388 42.059 -0.267 0.000 1.349 597 L HN 0.439 nan 8.230 nan 0.000 0.427 598 D N 0.226 120.381 120.400 -0.409 0.000 2.501 598 D HA 0.027 4.667 4.640 0.000 0.000 0.224 598 D C 0.385 176.513 176.300 -0.287 0.000 1.202 598 D CA -0.501 53.320 54.000 -0.298 0.000 0.829 598 D CB -0.171 40.582 40.800 -0.078 0.000 1.023 598 D HN 0.188 nan 8.370 nan 0.000 0.499 599 F N 1.600 121.351 119.950 -0.331 0.000 2.480 599 F HA 0.507 5.034 4.527 0.000 0.000 0.319 599 F C 0.410 176.102 175.800 -0.181 0.000 1.230 599 F CA -0.955 56.859 58.000 -0.310 0.000 1.285 599 F CB 0.228 38.868 39.000 -0.600 0.000 1.208 599 F HN -0.094 nan 8.300 nan 0.000 0.579 600 D N -0.595 119.888 120.400 0.137 0.000 2.798 600 D HA 0.161 4.801 4.640 0.000 0.000 0.308 600 D C 0.358 176.753 176.300 0.158 0.000 1.187 600 D CA -0.478 53.614 54.000 0.154 0.000 1.033 600 D CB -0.268 40.596 40.800 0.107 0.000 1.445 600 D HN 0.629 nan 8.370 nan 0.000 0.550 601 Y N -0.599 119.783 120.300 0.136 0.000 2.421 601 Y HA 0.195 4.745 4.550 0.000 0.000 0.292 601 Y C 1.578 177.521 175.900 0.072 0.000 1.136 601 Y CA 0.803 58.992 58.100 0.149 0.000 1.255 601 Y CB -0.177 38.374 38.460 0.152 0.000 0.991 601 Y HN 0.121 nan 8.280 nan 0.000 0.552 602 K N 0.650 120.650 120.400 -0.666 0.000 2.103 602 K HA -0.116 4.204 4.320 0.000 0.000 0.204 602 K C 1.455 177.922 176.600 -0.222 0.000 1.052 602 K CA 1.336 57.314 56.287 -0.515 0.000 0.945 602 K CB -0.153 32.058 32.500 -0.482 0.000 0.722 602 K HN 0.389 nan 8.250 nan 0.000 0.443 603 D N 1.163 121.467 120.400 -0.160 0.000 2.144 603 D HA -0.147 4.493 4.640 0.000 0.000 0.199 603 D C 1.890 178.092 176.300 -0.163 0.000 0.984 603 D CA 1.232 55.155 54.000 -0.129 0.000 0.834 603 D CB -0.036 40.711 40.800 -0.089 0.000 0.955 603 D HN 0.197 nan 8.370 nan 0.000 0.465 604 A N 0.981 123.698 122.820 -0.172 0.000 1.933 604 A HA -0.146 4.174 4.320 0.000 0.000 0.218 604 A C 2.363 179.924 177.584 -0.038 0.000 1.175 604 A CA 0.830 52.777 52.037 -0.150 0.000 0.628 604 A CB -0.676 18.306 19.000 -0.030 0.000 0.814 604 A HN 0.175 nan 8.150 nan 0.000 0.444 605 I N -0.776 119.792 120.570 -0.005 0.000 2.226 605 I HA -0.283 3.887 4.170 0.000 0.000 0.245 605 I C 2.732 178.839 176.117 -0.017 0.000 1.100 605 I CA 1.432 62.743 61.300 0.018 0.000 1.374 605 I CB -0.323 37.683 38.000 0.011 0.000 1.057 605 I HN 0.284 nan 8.210 nan 0.000 0.413 606 R N -0.155 120.315 120.500 -0.050 0.000 2.115 606 R HA -0.148 4.192 4.340 0.000 0.000 0.230 606 R C 2.248 178.542 176.300 -0.010 0.000 1.111 606 R CA 1.282 57.357 56.100 -0.041 0.000 0.976 606 R CB -0.376 29.878 30.300 -0.077 0.000 0.870 606 R HN 0.268 nan 8.270 nan 0.000 0.445 607 M N 1.074 120.646 119.600 -0.046 0.000 2.108 607 M HA -0.156 4.324 4.480 0.000 0.000 0.261 607 M C 1.977 178.265 176.300 -0.019 0.000 1.066 607 M CA 1.731 57.015 55.300 -0.025 0.000 1.107 607 M CB -0.047 32.452 32.600 -0.168 0.000 1.356 607 M HN -0.077 nan 8.290 nan 0.000 0.406 608 R N -0.704 119.767 120.500 -0.049 0.000 2.083 608 R HA -0.140 4.200 4.340 0.000 0.000 0.237 608 R C 2.131 178.393 176.300 -0.064 0.000 1.137 608 R CA 1.525 57.581 56.100 -0.073 0.000 0.951 608 R CB -0.440 29.829 30.300 -0.051 0.000 0.851 608 R HN 0.330 nan 8.270 nan 0.000 0.434 609 R N -0.085 120.412 120.500 -0.006 0.000 2.115 609 R HA -0.087 4.253 4.340 0.000 0.000 0.230 609 R C 2.016 178.384 176.300 0.113 0.000 1.111 609 R CA 0.968 57.086 56.100 0.029 0.000 0.976 609 R CB -0.826 29.495 30.300 0.035 0.000 0.870 609 R HN 0.239 nan 8.270 nan 0.000 0.445 610 F N 1.687 121.614 119.950 -0.038 0.000 2.113 610 F HA -0.048 4.479 4.527 0.000 0.000 0.297 610 F C 2.076 177.901 175.800 0.042 0.000 1.103 610 F CA 0.923 58.925 58.000 0.004 0.000 1.248 610 F CB -0.450 38.530 39.000 -0.033 0.000 0.999 610 F HN -0.174 nan 8.300 nan 0.000 0.475 611 I N 0.424 120.903 120.570 -0.151 0.000 2.226 611 I HA -0.307 3.863 4.170 0.000 0.000 0.245 611 I C 2.705 178.730 176.117 -0.153 0.000 1.100 611 I CA 1.244 62.422 61.300 -0.204 0.000 1.374 611 I CB -1.090 36.831 38.000 -0.131 0.000 1.057 611 I HN 0.232 nan 8.210 nan 0.000 0.413 612 A N 0.385 123.119 122.820 -0.144 0.000 1.908 612 A HA -0.328 3.992 4.320 0.000 0.000 0.218 612 A C 2.214 179.862 177.584 0.106 0.000 1.181 612 A CA 2.336 54.311 52.037 -0.104 0.000 0.627 612 A CB -1.086 17.770 19.000 -0.239 0.000 0.818 612 A HN 0.573 nan 8.150 nan 0.000 0.445 613 H N -0.025 119.040 119.070 -0.008 0.000 2.352 613 H HA -0.041 4.515 4.556 0.000 0.000 0.299 613 H C 1.704 177.000 175.328 -0.054 0.000 1.097 613 H CA 1.953 58.005 56.048 0.008 0.000 1.311 613 H CB -0.307 29.483 29.762 0.046 0.000 1.377 613 H HN 0.377 nan 8.280 nan 0.000 0.504 614 L N -0.306 120.786 121.223 -0.218 0.000 2.042 614 L HA -0.171 4.169 4.340 0.000 0.000 0.210 614 L C 2.507 179.287 176.870 -0.151 0.000 1.076 614 L CA 1.379 56.082 54.840 -0.228 0.000 0.749 614 L CB -0.414 41.478 42.059 -0.278 0.000 0.893 614 L HN 0.356 nan 8.230 nan 0.000 0.432 615 I N -0.277 120.115 120.570 -0.296 0.000 2.179 615 I HA -0.305 3.865 4.170 0.000 0.000 0.242 615 I C 2.379 178.360 176.117 -0.227 0.000 1.088 615 I CA 1.373 62.410 61.300 -0.437 0.000 1.357 615 I CB -0.220 37.534 38.000 -0.411 0.000 1.051 615 I HN 0.204 nan 8.210 nan 0.000 0.409 616 L N 0.202 121.328 121.223 -0.163 0.000 2.201 616 L HA -0.134 4.206 4.340 0.000 0.000 0.212 616 L C 2.235 178.998 176.870 -0.178 0.000 1.105 616 L CA 1.571 56.306 54.840 -0.175 0.000 0.775 616 L CB -0.869 41.118 42.059 -0.121 0.000 0.913 616 L HN 0.433 nan 8.230 nan 0.000 0.440 617 T N -5.055 109.356 114.554 -0.239 0.000 3.163 617 T HA 0.043 4.393 4.350 0.000 0.000 0.252 617 T C 0.536 175.171 174.700 -0.109 0.000 1.056 617 T CA -0.175 61.802 62.100 -0.206 0.000 0.947 617 T CB -0.156 68.499 68.868 -0.357 0.000 1.016 617 T HN 0.203 nan 8.240 nan 0.000 0.554 618 D N 0.972 121.324 120.400 -0.080 0.000 2.737 618 D HA -0.202 4.438 4.640 0.000 0.000 0.238 618 D C 1.019 177.339 176.300 0.035 0.000 1.157 618 D CA 0.611 54.603 54.000 -0.013 0.000 0.694 618 D CB -1.293 39.493 40.800 -0.022 0.000 1.021 618 D HN 0.606 nan 8.370 nan 0.000 0.420 619 A N 0.243 123.112 122.820 0.081 0.000 2.178 619 A HA -0.005 4.315 4.320 0.000 0.000 0.218 619 A C 2.221 179.877 177.584 0.120 0.000 1.157 619 A CA 0.893 52.997 52.037 0.111 0.000 0.689 619 A CB -0.102 18.981 19.000 0.139 0.000 0.787 619 A HN 0.534 nan 8.150 nan 0.000 0.465 620 L N -0.298 120.998 121.223 0.123 0.000 2.612 620 L HA 0.058 4.398 4.340 0.000 0.000 0.230 620 L C 0.825 177.713 176.870 0.030 0.000 1.140 620 L CA 0.136 55.011 54.840 0.059 0.000 0.896 620 L CB -0.817 41.281 42.059 0.064 0.000 1.065 620 L HN 0.561 nan 8.230 nan 0.000 0.447 621 K N 0.000 120.419 120.400 0.032 0.000 2.780 621 K HA 0.000 4.320 4.320 0.000 0.000 0.191 621 K CA 0.000 56.295 56.287 0.014 0.000 0.838 621 K CB 0.000 32.504 32.500 0.007 0.000 1.064 621 K HN 0.000 nan 8.250 nan 0.000 0.543