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 2a40_1_E DATA FIRST_RESID 1 DATA SEQUENCE LKIAAFNIRT FGETKMSNAT LASYIVRIVR RYDIVLIQEV RDSHLVAVGK DATA SEQUENCE LLDYLNQDDP NTYHYVVSEP LGRNSYKERY LFLFRPNKVS VLDTYQYDDG DATA SEQUENCE CESCGNDSFS REPAVVKFSS HSTKVKEFAI VALHSAPSDA VAEINSLYDV DATA SEQUENCE YLDVQQKWHL NDVMLMGDFN ADcSYVTSSQ WSSIRLRTSS TFQWLIPDSA DATA SEQUENCE DTTATSTNcA YDRIVVAGSL LQSSVVPGSA APFDFQAAYG LSNEMALAIS DATA SEQUENCE DHYPVEVTLT 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 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.867 176.870 -0.005 0.000 1.165 1 L CA 0.000 54.823 54.840 -0.028 0.000 0.813 1 L CB 0.000 42.035 42.059 -0.040 0.000 0.961 2 K N 5.473 125.900 120.400 0.044 0.000 2.235 2 K HA 0.725 4.999 4.320 -0.076 0.000 0.266 2 K C -1.132 175.561 176.600 0.155 0.000 0.980 2 K CA -0.589 55.765 56.287 0.113 0.000 0.849 2 K CB 1.794 34.403 32.500 0.182 0.000 1.098 2 K HN 0.517 nan 8.250 nan 0.000 0.445 3 I N 1.847 122.450 120.570 0.055 0.000 2.608 3 I HA 0.550 4.674 4.170 -0.076 0.000 0.295 3 I C -0.601 175.371 176.117 -0.242 0.000 1.049 3 I CA -0.762 60.510 61.300 -0.047 0.000 1.063 3 I CB 2.145 40.112 38.000 -0.055 0.000 1.248 3 I HN 0.628 nan 8.210 nan 0.000 0.424 4 A N 3.869 126.441 122.820 -0.412 0.000 2.587 4 A HA 0.953 5.227 4.320 -0.076 0.000 0.293 4 A C -1.590 175.819 177.584 -0.291 0.000 1.087 4 A CA -0.635 51.071 52.037 -0.552 0.000 0.692 4 A CB 1.882 20.057 19.000 -1.376 0.000 1.291 4 A HN 0.798 nan 8.150 nan 0.000 0.407 5 A N 0.570 123.280 122.820 -0.184 0.000 2.343 5 A HA 0.772 5.047 4.320 -0.076 0.000 0.308 5 A C -1.594 176.030 177.584 0.067 0.000 1.092 5 A CA -0.352 51.641 52.037 -0.075 0.000 0.751 5 A CB 0.867 19.818 19.000 -0.081 0.000 1.203 5 A HN 1.644 nan 8.150 nan 0.000 0.452 6 F N 3.634 123.520 119.950 -0.106 0.000 2.579 6 F HA 0.407 4.887 4.527 -0.078 0.000 0.325 6 F C -0.766 174.984 175.800 -0.083 0.000 1.162 6 F CA -1.698 56.282 58.000 -0.033 0.000 0.946 6 F CB 1.710 40.712 39.000 0.004 0.000 1.211 6 F HN 0.584 nan 8.300 nan 0.000 0.447 7 N N 7.152 125.886 118.700 0.057 0.000 2.406 7 N HA 0.252 4.946 4.740 -0.076 0.000 0.251 7 N C -0.918 174.375 175.510 -0.361 0.000 1.069 7 N CA -0.023 52.858 53.050 -0.281 0.000 0.947 7 N CB 0.374 38.531 38.487 -0.550 0.000 1.111 7 N HN 0.624 nan 8.380 nan 0.000 0.497 8 I N 3.244 123.511 120.570 -0.504 0.000 2.307 8 I HA 0.220 4.344 4.170 -0.076 0.000 0.289 8 I C 1.046 177.098 176.117 -0.108 0.000 1.021 8 I CA -0.842 60.195 61.300 -0.439 0.000 1.224 8 I CB 0.784 38.491 38.000 -0.489 0.000 1.376 8 I HN 0.326 nan 8.210 nan 0.000 0.470 9 R N 5.728 126.226 120.500 -0.003 0.000 2.504 9 R HA -0.025 4.269 4.340 -0.076 0.000 0.291 9 R C 0.760 177.102 176.300 0.070 0.000 0.974 9 R CA 0.947 57.084 56.100 0.062 0.000 1.077 9 R CB 0.293 30.662 30.300 0.114 0.000 0.926 9 R HN 0.900 nan 8.270 nan 0.000 0.407 10 T N 1.360 115.965 114.554 0.086 0.000 3.708 10 T HA -0.295 4.010 4.350 -0.076 0.000 0.375 10 T C -0.046 174.684 174.700 0.050 0.000 0.763 10 T CA 0.884 63.032 62.100 0.080 0.000 1.915 10 T CB -2.014 66.898 68.868 0.073 0.000 1.783 10 T HN 0.520 nan 8.240 nan 0.000 0.734 11 F N 1.743 121.656 119.950 -0.063 0.000 2.571 11 F HA 0.474 4.955 4.527 -0.076 0.000 0.390 11 F C 0.983 176.750 175.800 -0.055 0.000 1.043 11 F CA 1.372 59.326 58.000 -0.076 0.000 1.164 11 F CB -0.272 38.655 39.000 -0.121 0.000 1.049 11 F HN 0.743 nan 8.300 nan 0.000 0.552 12 G N 4.598 112.998 108.800 -0.668 0.000 2.490 12 G HA2 0.116 4.030 3.960 -0.076 0.000 0.308 12 G HA3 0.116 4.030 3.960 -0.076 0.000 0.308 12 G C -0.135 174.515 174.900 -0.417 0.000 1.286 12 G CA -0.431 44.411 45.100 -0.429 0.000 0.825 12 G HN 0.462 nan 8.290 nan 0.000 0.479 13 E N -0.615 119.446 120.200 -0.233 0.000 2.085 13 E HA -0.120 4.185 4.350 -0.076 0.000 0.194 13 E C 2.528 179.037 176.600 -0.152 0.000 0.994 13 E CA 1.904 58.196 56.400 -0.179 0.000 0.801 13 E CB -0.133 29.499 29.700 -0.112 0.000 0.743 13 E HN 0.406 nan 8.360 nan 0.000 0.453 14 T N 1.115 115.596 114.554 -0.122 0.000 2.746 14 T HA -0.189 4.116 4.350 -0.076 0.000 0.267 14 T C 1.842 176.492 174.700 -0.084 0.000 1.039 14 T CA 1.517 63.569 62.100 -0.080 0.000 1.142 14 T CB -0.121 68.715 68.868 -0.053 0.000 0.866 14 T HN 0.111 nan 8.240 nan 0.000 0.444 15 K N 0.445 120.768 120.400 -0.128 0.000 2.002 15 K HA -0.034 4.241 4.320 -0.076 0.000 0.209 15 K C 2.213 178.748 176.600 -0.108 0.000 1.048 15 K CA 1.187 57.405 56.287 -0.114 0.000 0.930 15 K CB -0.118 32.290 32.500 -0.152 0.000 0.714 15 K HN 0.107 nan 8.250 nan 0.000 0.438 16 M N 0.803 120.282 119.600 -0.202 0.000 2.460 16 M HA -0.045 4.390 4.480 -0.076 0.000 0.263 16 M C 1.797 178.095 176.300 -0.003 0.000 1.071 16 M CA 1.210 56.448 55.300 -0.103 0.000 1.096 16 M CB -0.376 32.108 32.600 -0.193 0.000 1.408 16 M HN 0.061 nan 8.290 nan 0.000 0.463 17 S N 0.502 116.182 115.700 -0.035 0.000 2.527 17 S HA 0.011 4.436 4.470 -0.076 0.000 0.222 17 S C 0.957 175.568 174.600 0.019 0.000 0.985 17 S CA -0.015 58.185 58.200 -0.001 0.000 0.921 17 S CB -0.261 62.923 63.200 -0.026 0.000 0.772 17 S HN 0.454 nan 8.310 nan 0.000 0.529 18 N N 1.680 120.388 118.700 0.014 0.000 2.406 18 N HA 0.290 4.985 4.740 -0.076 0.000 0.251 18 N C 0.749 176.273 175.510 0.022 0.000 1.069 18 N CA 0.075 53.136 53.050 0.019 0.000 0.947 18 N CB 1.321 39.822 38.487 0.023 0.000 1.111 18 N HN 0.117 nan 8.380 nan 0.000 0.497 19 A N 3.430 126.252 122.820 0.002 0.000 1.933 19 A HA -0.115 4.159 4.320 -0.076 0.000 0.218 19 A C 1.935 179.468 177.584 -0.085 0.000 1.175 19 A CA 1.713 53.725 52.037 -0.042 0.000 0.628 19 A CB -0.514 18.451 19.000 -0.057 0.000 0.814 19 A HN 0.712 nan 8.150 nan 0.000 0.444 20 T N 0.574 115.099 114.554 -0.049 0.000 2.701 20 T HA -0.068 4.236 4.350 -0.076 0.000 0.263 20 T C 1.833 176.537 174.700 0.007 0.000 1.040 20 T CA 1.492 63.556 62.100 -0.061 0.000 1.147 20 T CB -0.397 68.492 68.868 0.035 0.000 0.865 20 T HN 0.385 nan 8.240 nan 0.000 0.426 21 L N 0.916 122.198 121.223 0.098 0.000 2.046 21 L HA -0.060 4.235 4.340 -0.076 0.000 0.208 21 L C 3.105 180.051 176.870 0.126 0.000 1.077 21 L CA 1.210 56.151 54.840 0.167 0.000 0.747 21 L CB -0.798 41.333 42.059 0.120 0.000 0.896 21 L HN 0.235 nan 8.230 nan 0.000 0.432 22 A N -0.230 122.630 122.820 0.068 0.000 1.940 22 A HA -0.201 4.074 4.320 -0.076 0.000 0.219 22 A C 2.518 180.101 177.584 -0.002 0.000 1.176 22 A CA 2.155 54.246 52.037 0.090 0.000 0.631 22 A CB -0.600 18.491 19.000 0.152 0.000 0.814 22 A HN 0.410 nan 8.150 nan 0.000 0.446 23 S N -1.220 114.392 115.700 -0.147 0.000 2.368 23 S HA -0.143 4.281 4.470 -0.076 0.000 0.225 23 S C 1.817 176.292 174.600 -0.209 0.000 1.030 23 S CA 1.535 59.574 58.200 -0.268 0.000 0.999 23 S CB -0.550 62.398 63.200 -0.421 0.000 0.844 23 S HN 0.656 nan 8.310 nan 0.000 0.459 24 Y N 1.436 121.708 120.300 -0.046 0.000 2.242 24 Y HA 0.067 4.572 4.550 -0.075 0.000 0.291 24 Y C 2.096 178.032 175.900 0.061 0.000 1.137 24 Y CA 0.023 58.103 58.100 -0.033 0.000 1.181 24 Y CB -0.654 37.817 38.460 0.019 0.000 0.989 24 Y HN 0.189 nan 8.280 nan 0.000 0.527 25 I N -1.297 119.422 120.570 0.249 0.000 2.226 25 I HA -0.278 3.847 4.170 -0.076 0.000 0.245 25 I C 2.187 178.421 176.117 0.195 0.000 1.100 25 I CA 0.976 62.427 61.300 0.252 0.000 1.374 25 I CB -0.591 37.560 38.000 0.252 0.000 1.057 25 I HN -0.022 nan 8.210 nan 0.000 0.413 26 V N 0.718 120.706 119.914 0.124 0.000 2.287 26 V HA -0.322 3.753 4.120 -0.076 0.000 0.248 26 V C 2.637 178.762 176.094 0.052 0.000 1.053 26 V CA 2.119 64.462 62.300 0.071 0.000 1.027 26 V CB -0.751 31.094 31.823 0.037 0.000 0.646 26 V HN 0.390 nan 8.190 nan 0.000 0.447 27 R N -0.071 120.452 120.500 0.039 0.000 2.083 27 R HA -0.160 4.134 4.340 -0.076 0.000 0.237 27 R C 2.181 178.545 176.300 0.106 0.000 1.137 27 R CA 1.971 58.089 56.100 0.029 0.000 0.951 27 R CB -0.403 29.853 30.300 -0.074 0.000 0.851 27 R HN 0.503 nan 8.270 nan 0.000 0.434 28 I N -0.327 120.375 120.570 0.220 0.000 2.179 28 I HA -0.264 3.860 4.170 -0.076 0.000 0.242 28 I C 2.155 178.342 176.117 0.116 0.000 1.088 28 I CA 1.055 62.485 61.300 0.218 0.000 1.357 28 I CB -0.232 37.974 38.000 0.343 0.000 1.051 28 I HN 0.049 nan 8.210 nan 0.000 0.409 29 V N 0.740 120.755 119.914 0.169 0.000 2.407 29 V HA -0.258 3.817 4.120 -0.076 0.000 0.248 29 V C 2.437 178.580 176.094 0.082 0.000 1.055 29 V CA 1.769 64.165 62.300 0.160 0.000 1.049 29 V CB -0.744 31.077 31.823 -0.004 0.000 0.662 29 V HN 0.362 nan 8.190 nan 0.000 0.455 30 R N -0.462 120.052 120.500 0.023 0.000 2.285 30 R HA -0.042 4.253 4.340 -0.076 0.000 0.213 30 R C 2.343 178.619 176.300 -0.041 0.000 1.068 30 R CA 0.627 56.783 56.100 0.092 0.000 1.004 30 R CB -0.206 30.139 30.300 0.075 0.000 0.873 30 R HN 0.507 nan 8.270 nan 0.000 0.467 31 R N -0.777 119.516 120.500 -0.344 0.000 2.189 31 R HA -0.069 4.226 4.340 -0.076 0.000 0.223 31 R C -0.122 175.828 176.300 -0.584 0.000 1.092 31 R CA 0.887 56.594 56.100 -0.655 0.000 0.989 31 R CB 0.079 29.568 30.300 -1.352 0.000 0.876 31 R HN 0.091 nan 8.270 nan 0.000 0.457 32 Y N -0.324 120.030 120.300 0.090 0.000 2.446 32 Y HA 0.181 4.686 4.550 -0.074 0.000 0.338 32 Y C 0.800 176.799 175.900 0.165 0.000 1.055 32 Y CA -1.583 56.577 58.100 0.099 0.000 1.101 32 Y CB 1.216 39.734 38.460 0.098 0.000 1.221 32 Y HN -0.181 nan 8.280 nan 0.000 0.460 33 D N 1.455 122.010 120.400 0.260 0.000 2.271 33 D HA 0.132 4.727 4.640 -0.076 0.000 0.206 33 D C 0.007 176.436 176.300 0.214 0.000 0.967 33 D CA 1.348 55.436 54.000 0.147 0.000 0.867 33 D CB 0.884 41.717 40.800 0.055 0.000 0.960 33 D HN 0.361 nan 8.370 nan 0.000 0.509 34 I N 0.846 121.546 120.570 0.216 0.000 2.534 34 I HA 0.256 4.381 4.170 -0.076 0.000 0.288 34 I C -1.062 175.185 176.117 0.216 0.000 1.077 34 I CA -0.875 60.561 61.300 0.227 0.000 1.051 34 I CB 3.397 41.385 38.000 -0.021 0.000 1.234 34 I HN -0.343 nan 8.210 nan 0.000 0.425 35 V N 7.270 127.347 119.914 0.272 0.000 2.760 35 V HA 0.541 4.616 4.120 -0.076 0.000 0.309 35 V C -1.482 174.651 176.094 0.064 0.000 1.077 35 V CA -0.700 61.660 62.300 0.100 0.000 0.910 35 V CB 2.359 34.256 31.823 0.123 0.000 1.008 35 V HN 0.564 nan 8.190 nan 0.000 0.424 36 L N 7.797 128.957 121.223 -0.105 0.000 2.265 36 L HA 0.638 4.933 4.340 -0.076 0.000 0.288 36 L C -0.586 176.169 176.870 -0.192 0.000 1.058 36 L CA 0.385 55.013 54.840 -0.353 0.000 0.809 36 L CB 0.891 42.656 42.059 -0.490 0.000 1.179 36 L HN 0.615 nan 8.230 nan 0.000 0.429 37 I N 5.232 125.675 120.570 -0.212 0.000 2.377 37 I HA 0.383 4.507 4.170 -0.076 0.000 0.293 37 I C -0.198 175.797 176.117 -0.204 0.000 0.987 37 I CA -0.491 60.667 61.300 -0.237 0.000 1.185 37 I CB 1.554 39.322 38.000 -0.388 0.000 1.341 37 I HN 0.682 nan 8.210 nan 0.000 0.455 38 Q N 3.919 123.600 119.800 -0.198 0.000 2.378 38 Q HA 0.434 4.729 4.340 -0.076 0.000 0.276 38 Q C -0.443 175.437 176.000 -0.200 0.000 1.083 38 Q CA -0.810 54.909 55.803 -0.140 0.000 0.856 38 Q CB 1.724 30.391 28.738 -0.117 0.000 1.383 38 Q HN 0.441 nan 8.270 nan 0.000 0.458 39 E N -0.877 119.240 120.200 -0.138 0.000 2.694 39 E HA -0.155 4.150 4.350 -0.076 0.000 0.272 39 E C -1.044 175.561 176.600 0.008 0.000 1.040 39 E CA 0.067 56.439 56.400 -0.047 0.000 0.809 39 E CB -1.224 28.441 29.700 -0.059 0.000 1.389 39 E HN 0.289 nan 8.360 nan 0.000 0.413 40 V N 1.770 121.671 119.914 -0.022 0.000 2.390 40 V HA 0.016 4.091 4.120 -0.076 0.000 0.260 40 V C 0.951 177.059 176.094 0.022 0.000 1.043 40 V CA 0.825 63.181 62.300 0.093 0.000 1.047 40 V CB 0.283 32.126 31.823 0.034 0.000 1.066 40 V HN 0.118 nan 8.190 nan 0.000 0.481 41 R N 3.795 124.319 120.500 0.040 0.000 2.346 41 R HA 0.399 4.693 4.340 -0.076 0.000 0.309 41 R C -0.902 175.384 176.300 -0.024 0.000 1.119 41 R CA -0.382 55.691 56.100 -0.044 0.000 1.112 41 R CB 0.849 31.122 30.300 -0.045 0.000 1.132 41 R HN 0.621 nan 8.270 nan 0.000 0.538 42 D N 0.741 121.129 120.400 -0.020 0.000 2.527 42 D HA 0.005 4.600 4.640 -0.076 0.000 0.242 42 D C 1.001 177.303 176.300 0.003 0.000 1.285 42 D CA -0.155 53.846 54.000 0.001 0.000 0.886 42 D CB 0.895 41.722 40.800 0.044 0.000 1.402 42 D HN 0.330 nan 8.370 nan 0.000 0.528 43 S N 1.506 117.223 115.700 0.028 0.000 2.400 43 S HA -0.205 4.220 4.470 -0.076 0.000 0.232 43 S C 0.998 175.541 174.600 -0.096 0.000 1.025 43 S CA 1.116 59.313 58.200 -0.005 0.000 0.993 43 S CB -0.232 63.034 63.200 0.111 0.000 0.808 43 S HN 0.514 nan 8.310 nan 0.000 0.478 44 H N 0.281 119.329 119.070 -0.038 0.000 2.662 44 H HA 0.544 5.055 4.556 -0.076 0.000 0.268 44 H C 0.237 175.541 175.328 -0.040 0.000 1.152 44 H CA -0.335 55.692 56.048 -0.035 0.000 1.072 44 H CB 0.244 29.985 29.762 -0.035 0.000 1.660 44 H HN 0.168 nan 8.280 nan 0.000 0.584 45 L N -0.291 120.959 121.223 0.044 0.000 4.429 45 L HA -0.329 3.965 4.340 -0.076 0.000 0.422 45 L C 0.857 177.720 176.870 -0.012 0.000 1.149 45 L CA -0.010 54.830 54.840 0.001 0.000 0.972 45 L CB -1.799 40.238 42.059 -0.038 0.000 2.059 45 L HN 0.227 nan 8.230 nan 0.000 0.870 46 V N -0.512 119.402 119.914 0.000 0.000 2.358 46 V HA -0.261 3.814 4.120 -0.076 0.000 0.246 46 V C 2.550 178.602 176.094 -0.070 0.000 1.047 46 V CA 2.288 64.564 62.300 -0.040 0.000 1.035 46 V CB -0.341 31.453 31.823 -0.049 0.000 0.658 46 V HN 0.652 nan 8.190 nan 0.000 0.452 47 A N -0.176 122.598 122.820 -0.075 0.000 1.898 47 A HA -0.140 4.135 4.320 -0.076 0.000 0.216 47 A C 2.387 180.006 177.584 0.059 0.000 1.181 47 A CA 1.920 53.884 52.037 -0.121 0.000 0.620 47 A CB -0.642 18.147 19.000 -0.352 0.000 0.819 47 A HN 0.324 nan 8.150 nan 0.000 0.442 48 V N 0.039 120.033 119.914 0.133 0.000 2.287 48 V HA -0.215 3.859 4.120 -0.076 0.000 0.248 48 V C 2.829 178.902 176.094 -0.036 0.000 1.053 48 V CA 2.053 64.410 62.300 0.097 0.000 1.027 48 V CB -1.503 30.314 31.823 -0.010 0.000 0.646 48 V HN 0.610 nan 8.190 nan 0.000 0.447 49 G N -0.836 107.913 108.800 -0.086 0.000 2.418 49 G HA2 -0.299 3.616 3.960 -0.076 0.000 0.217 49 G HA3 -0.299 3.616 3.960 -0.076 0.000 0.217 49 G C 1.683 176.501 174.900 -0.137 0.000 1.158 49 G CA 1.041 46.071 45.100 -0.117 0.000 0.771 49 G HN 0.469 nan 8.290 nan 0.000 0.545 50 K N -0.654 119.651 120.400 -0.159 0.000 2.097 50 K HA 0.029 4.304 4.320 -0.076 0.000 0.205 50 K C 2.361 178.741 176.600 -0.367 0.000 1.050 50 K CA 0.730 56.833 56.287 -0.308 0.000 0.938 50 K CB -0.205 32.125 32.500 -0.282 0.000 0.718 50 K HN 0.257 nan 8.250 nan 0.000 0.442 51 L N 1.288 122.449 121.223 -0.102 0.000 2.027 51 L HA -0.118 4.177 4.340 -0.076 0.000 0.206 51 L C 1.730 178.591 176.870 -0.014 0.000 1.074 51 L CA 1.588 56.446 54.840 0.029 0.000 0.745 51 L CB -0.439 41.720 42.059 0.166 0.000 0.898 51 L HN 0.168 nan 8.230 nan 0.000 0.433 52 L N -0.594 120.607 121.223 -0.037 0.000 2.141 52 L HA -0.188 4.107 4.340 -0.076 0.000 0.209 52 L C 2.210 179.076 176.870 -0.006 0.000 1.094 52 L CA 1.023 55.862 54.840 -0.002 0.000 0.763 52 L CB -0.744 41.315 42.059 -0.001 0.000 0.908 52 L HN 0.277 nan 8.230 nan 0.000 0.437 53 D N -0.548 119.790 120.400 -0.102 0.000 2.097 53 D HA -0.213 4.382 4.640 -0.076 0.000 0.195 53 D C 2.128 178.427 176.300 -0.001 0.000 0.989 53 D CA 1.575 55.511 54.000 -0.107 0.000 0.827 53 D CB -0.258 40.398 40.800 -0.240 0.000 0.966 53 D HN 0.384 nan 8.370 nan 0.000 0.456 54 Y N 0.612 120.924 120.300 0.020 0.000 2.200 54 Y HA -0.080 4.424 4.550 -0.076 0.000 0.290 54 Y C 2.544 178.461 175.900 0.029 0.000 1.137 54 Y CA 0.112 58.222 58.100 0.016 0.000 1.163 54 Y CB -0.124 38.339 38.460 0.006 0.000 0.988 54 Y HN -0.088 nan 8.280 nan 0.000 0.518 55 L N -0.140 121.194 121.223 0.185 0.000 2.131 55 L HA -0.218 4.077 4.340 -0.076 0.000 0.210 55 L C 1.079 178.065 176.870 0.194 0.000 1.092 55 L CA 1.029 55.961 54.840 0.154 0.000 0.759 55 L CB -0.344 41.746 42.059 0.051 0.000 0.903 55 L HN 0.288 nan 8.230 nan 0.000 0.435 56 N N -0.383 118.412 118.700 0.157 0.000 2.214 56 N HA -0.021 4.674 4.740 -0.076 0.000 0.214 56 N C 1.578 177.150 175.510 0.104 0.000 1.132 56 N CA 0.035 53.168 53.050 0.138 0.000 0.856 56 N CB 0.420 38.985 38.487 0.130 0.000 1.020 56 N HN 0.501 nan 8.380 nan 0.000 0.509 57 Q N -0.087 119.780 119.800 0.111 0.000 2.170 57 Q HA -0.108 4.186 4.340 -0.076 0.000 0.203 57 Q C -0.056 175.986 176.000 0.070 0.000 0.976 57 Q CA 1.314 57.173 55.803 0.093 0.000 0.858 57 Q CB 0.026 28.835 28.738 0.118 0.000 0.907 57 Q HN 0.064 nan 8.270 nan 0.000 0.433 58 D N 0.145 120.586 120.400 0.069 0.000 2.388 58 D HA 0.069 4.664 4.640 -0.076 0.000 0.208 58 D C -0.386 175.942 176.300 0.046 0.000 1.035 58 D CA 0.473 54.503 54.000 0.050 0.000 0.875 58 D CB 0.503 41.328 40.800 0.043 0.000 0.984 58 D HN 0.229 nan 8.370 nan 0.000 0.508 59 D N -0.007 120.427 120.400 0.057 0.000 2.763 59 D HA 0.118 4.712 4.640 -0.076 0.000 0.235 59 D C -2.192 174.149 176.300 0.068 0.000 1.334 59 D CA -1.773 52.258 54.000 0.051 0.000 0.950 59 D CB 2.652 43.475 40.800 0.038 0.000 1.433 59 D HN -0.212 nan 8.370 nan 0.000 0.580 60 P HA 0.005 nan 4.420 nan 0.000 0.230 60 P C 0.157 177.525 177.300 0.114 0.000 1.158 60 P CA 0.457 63.605 63.100 0.080 0.000 0.769 60 P CB 0.443 32.179 31.700 0.060 0.000 0.807 61 N N -0.898 117.870 118.700 0.113 0.000 2.328 61 N HA 0.073 4.768 4.740 -0.076 0.000 0.247 61 N C 0.818 176.346 175.510 0.030 0.000 1.165 61 N CA 0.133 53.279 53.050 0.160 0.000 0.873 61 N CB 0.170 38.757 38.487 0.167 0.000 1.125 61 N HN 0.029 nan 8.380 nan 0.000 0.513 62 T N -0.180 114.407 114.554 0.054 0.000 2.708 62 T HA -0.075 4.230 4.350 -0.076 0.000 0.266 62 T C 0.106 174.685 174.700 -0.202 0.000 1.037 62 T CA 1.510 63.592 62.100 -0.030 0.000 1.146 62 T CB -0.037 68.900 68.868 0.115 0.000 0.865 62 T HN 0.221 nan 8.240 nan 0.000 0.435 63 Y N -0.279 120.030 120.300 0.015 0.000 2.477 63 Y HA 0.473 4.977 4.550 -0.076 0.000 0.347 63 Y C 0.284 176.216 175.900 0.054 0.000 0.981 63 Y CA -1.230 56.844 58.100 -0.042 0.000 1.033 63 Y CB 1.552 40.029 38.460 0.027 0.000 1.245 63 Y HN 0.142 nan 8.280 nan 0.000 0.455 64 H N 0.768 119.625 119.070 -0.356 0.000 2.713 64 H HA 0.526 5.036 4.556 -0.076 0.000 0.340 64 H C -1.428 173.742 175.328 -0.263 0.000 1.271 64 H CA -1.086 54.705 56.048 -0.429 0.000 1.306 64 H CB 2.489 31.763 29.762 -0.813 0.000 1.839 64 H HN 0.667 nan 8.280 nan 0.000 0.627 65 Y N -1.981 118.374 120.300 0.091 0.000 2.588 65 Y HA 0.602 5.106 4.550 -0.076 0.000 0.343 65 Y C -1.862 174.259 175.900 0.368 0.000 1.065 65 Y CA -1.059 57.194 58.100 0.256 0.000 1.038 65 Y CB 0.917 39.471 38.460 0.158 0.000 1.297 65 Y HN 0.215 nan 8.280 nan 0.000 0.467 66 V N 3.480 123.717 119.914 0.539 0.000 2.531 66 V HA 0.690 4.765 4.120 -0.076 0.000 0.301 66 V C -1.122 175.273 176.094 0.500 0.000 1.034 66 V CA -0.749 61.787 62.300 0.393 0.000 0.865 66 V CB 1.412 33.373 31.823 0.231 0.000 0.995 66 V HN 0.830 nan 8.190 nan 0.000 0.424 67 V N 4.523 124.696 119.914 0.433 0.000 2.925 67 V HA 0.786 4.860 4.120 -0.076 0.000 0.311 67 V C 0.134 176.370 176.094 0.237 0.000 1.104 67 V CA -0.052 62.442 62.300 0.323 0.000 0.954 67 V CB 2.886 34.853 31.823 0.240 0.000 1.022 67 V HN 1.063 nan 8.190 nan 0.000 0.427 68 S N 4.724 120.544 115.700 0.200 0.000 2.693 68 S HA 0.603 5.027 4.470 -0.076 0.000 0.276 68 S C -0.097 174.551 174.600 0.081 0.000 1.192 68 S CA -0.641 57.650 58.200 0.152 0.000 0.994 68 S CB 1.325 64.636 63.200 0.184 0.000 1.012 68 S HN 0.755 nan 8.310 nan 0.000 0.550 69 E N 1.091 121.323 120.200 0.054 0.000 2.416 69 E HA 0.315 4.620 4.350 -0.076 0.000 0.254 69 E C -2.412 174.174 176.600 -0.023 0.000 1.241 69 E CA -1.853 54.554 56.400 0.011 0.000 0.969 69 E CB -0.505 29.201 29.700 0.010 0.000 0.999 69 E HN 0.459 nan 8.360 nan 0.000 0.481 70 P HA 0.167 nan 4.420 nan 0.000 0.271 70 P C -0.661 176.589 177.300 -0.084 0.000 1.216 70 P CA 0.309 63.354 63.100 -0.092 0.000 0.771 70 P CB 0.424 32.061 31.700 -0.105 0.000 0.864 71 L N 2.538 123.689 121.223 -0.120 0.000 2.381 71 L HA 0.935 5.229 4.340 -0.076 0.000 0.268 71 L C 0.486 177.304 176.870 -0.086 0.000 0.997 71 L CA -0.538 54.252 54.840 -0.083 0.000 0.818 71 L CB 2.387 44.391 42.059 -0.091 0.000 1.310 71 L HN 0.572 nan 8.230 nan 0.000 0.416 72 G N 1.186 109.970 108.800 -0.025 0.000 2.376 72 G HA2 0.126 4.040 3.960 -0.076 0.000 0.302 72 G HA3 0.126 4.040 3.960 -0.076 0.000 0.302 72 G C -0.246 174.671 174.900 0.028 0.000 1.586 72 G CA -0.486 44.618 45.100 0.007 0.000 0.907 72 G HN 0.770 nan 8.290 nan 0.000 0.655 73 R N 0.346 120.872 120.500 0.043 0.000 2.153 73 R HA 0.140 4.435 4.340 -0.076 0.000 0.218 73 R C 0.844 177.163 176.300 0.031 0.000 1.072 73 R CA 1.071 57.192 56.100 0.035 0.000 0.990 73 R CB 0.185 30.504 30.300 0.031 0.000 0.889 73 R HN 0.466 nan 8.270 nan 0.000 0.452 74 N N -0.351 118.375 118.700 0.043 0.000 3.124 74 N HA 0.017 4.712 4.740 -0.076 0.000 0.350 74 N C 0.433 175.971 175.510 0.048 0.000 1.411 74 N CA 0.128 53.202 53.050 0.041 0.000 0.729 74 N CB 1.514 40.026 38.487 0.042 0.000 1.379 74 N HN 0.126 nan 8.380 nan 0.000 0.599 75 S N -0.860 114.871 115.700 0.052 0.000 2.474 75 S HA -0.127 4.298 4.470 -0.076 0.000 0.235 75 S C 0.609 175.248 174.600 0.066 0.000 0.997 75 S CA 0.460 58.686 58.200 0.043 0.000 0.949 75 S CB -0.510 62.714 63.200 0.040 0.000 0.766 75 S HN 0.544 nan 8.310 nan 0.000 0.517 76 Y N 3.413 123.704 120.300 -0.015 0.000 2.436 76 Y HA 0.459 4.964 4.550 -0.075 0.000 0.343 76 Y C -0.070 175.815 175.900 -0.025 0.000 1.008 76 Y CA -0.572 57.518 58.100 -0.017 0.000 1.241 76 Y CB 0.306 38.756 38.460 -0.017 0.000 1.153 76 Y HN 0.026 nan 8.280 nan 0.000 0.521 77 K N 5.844 125.916 120.400 -0.547 0.000 2.328 77 K HA 0.494 4.769 4.320 -0.076 0.000 0.246 77 K C -1.098 175.171 176.600 -0.552 0.000 0.955 77 K CA -1.022 55.009 56.287 -0.427 0.000 0.817 77 K CB 2.628 35.000 32.500 -0.214 0.000 1.208 77 K HN 0.673 nan 8.250 nan 0.000 0.432 78 E N 1.197 121.173 120.200 -0.373 0.000 2.393 78 E HA 0.380 4.685 4.350 -0.076 0.000 0.273 78 E C -1.026 175.409 176.600 -0.274 0.000 0.918 78 E CA -0.919 55.298 56.400 -0.305 0.000 0.773 78 E CB 2.641 32.200 29.700 -0.235 0.000 1.275 78 E HN 0.295 nan 8.360 nan 0.000 0.451 79 R N 0.850 121.217 120.500 -0.222 0.000 2.668 79 R HA 0.450 4.745 4.340 -0.076 0.000 0.279 79 R C -1.048 175.100 176.300 -0.254 0.000 0.976 79 R CA -0.807 55.176 56.100 -0.195 0.000 0.978 79 R CB 0.989 31.252 30.300 -0.063 0.000 1.133 79 R HN 0.405 nan 8.270 nan 0.000 0.484 80 Y N 1.265 121.564 120.300 -0.001 0.000 2.323 80 Y HA 0.388 4.891 4.550 -0.079 0.000 0.331 80 Y C -0.161 175.733 175.900 -0.011 0.000 1.092 80 Y CA -0.837 57.236 58.100 -0.044 0.000 1.150 80 Y CB 1.129 39.580 38.460 -0.016 0.000 1.200 80 Y HN 0.281 nan 8.280 nan 0.000 0.472 81 L N 4.317 125.578 121.223 0.064 0.000 2.406 81 L HA 0.628 4.923 4.340 -0.076 0.000 0.272 81 L C -1.940 174.951 176.870 0.035 0.000 0.980 81 L CA -0.784 54.110 54.840 0.090 0.000 0.831 81 L CB 0.515 42.556 42.059 -0.029 0.000 1.253 81 L HN 0.372 nan 8.230 nan 0.000 0.406 82 F N 5.243 125.331 119.950 0.230 0.000 2.421 82 F HA 0.639 5.121 4.527 -0.076 0.000 0.337 82 F C -0.236 175.783 175.800 0.366 0.000 1.105 82 F CA -0.404 57.769 58.000 0.290 0.000 1.049 82 F CB 1.597 40.814 39.000 0.362 0.000 1.139 82 F HN 0.265 nan 8.300 nan 0.000 0.479 83 L N 4.426 125.956 121.223 0.512 0.000 2.346 83 L HA 0.631 4.926 4.340 -0.076 0.000 0.276 83 L C -1.001 176.274 176.870 0.675 0.000 1.006 83 L CA -0.886 54.247 54.840 0.489 0.000 0.817 83 L CB 1.725 43.920 42.059 0.227 0.000 1.272 83 L HN 0.585 nan 8.230 nan 0.000 0.421 84 F N -0.141 120.124 119.950 0.524 0.000 2.631 84 F HA 0.649 5.131 4.527 -0.076 0.000 0.308 84 F C -0.885 174.953 175.800 0.063 0.000 1.097 84 F CA -1.282 56.911 58.000 0.322 0.000 0.952 84 F CB 1.384 40.558 39.000 0.290 0.000 1.307 84 F HN 0.219 nan 8.300 nan 0.000 0.450 85 R N 2.962 123.426 120.500 -0.060 0.000 2.196 85 R HA 0.292 4.586 4.340 -0.076 0.000 0.340 85 R C -2.032 174.213 176.300 -0.092 0.000 1.043 85 R CA -1.655 54.231 56.100 -0.357 0.000 0.883 85 R CB 1.137 31.208 30.300 -0.381 0.000 1.078 85 R HN 0.477 nan 8.270 nan 0.000 0.462 86 P HA -0.134 nan 4.420 nan 0.000 0.230 86 P C 0.072 177.346 177.300 -0.042 0.000 1.158 86 P CA 0.978 63.997 63.100 -0.136 0.000 0.769 86 P CB 0.251 31.545 31.700 -0.677 0.000 0.807 87 N N -0.323 118.334 118.700 -0.072 0.000 2.463 87 N HA -0.049 4.645 4.740 -0.076 0.000 0.181 87 N C 1.241 176.800 175.510 0.082 0.000 1.078 87 N CA 0.604 53.657 53.050 0.006 0.000 0.902 87 N CB -0.229 38.243 38.487 -0.024 0.000 0.970 87 N HN 0.079 nan 8.380 nan 0.000 0.451 88 K N 0.577 121.001 120.400 0.040 0.000 2.262 88 K HA 0.186 4.461 4.320 -0.076 0.000 0.200 88 K C 0.991 177.603 176.600 0.020 0.000 1.058 88 K CA 0.573 56.862 56.287 0.003 0.000 0.974 88 K CB 0.527 33.011 32.500 -0.026 0.000 0.910 88 K HN 0.256 nan 8.250 nan 0.000 0.484 89 V N -2.146 117.828 119.914 0.100 0.000 3.159 89 V HA 0.670 4.745 4.120 -0.076 0.000 0.308 89 V C -0.748 175.425 176.094 0.132 0.000 1.190 89 V CA -0.948 61.406 62.300 0.090 0.000 1.037 89 V CB 2.226 34.053 31.823 0.006 0.000 1.060 89 V HN -0.020 nan 8.190 nan 0.000 0.437 90 S N 0.461 116.184 115.700 0.038 0.000 2.542 90 S HA 0.752 5.177 4.470 -0.076 0.000 0.293 90 S C -0.641 173.807 174.600 -0.254 0.000 1.089 90 S CA -0.615 57.567 58.200 -0.030 0.000 0.961 90 S CB 1.855 65.045 63.200 -0.018 0.000 1.062 90 S HN 0.842 nan 8.310 nan 0.000 0.483 91 V N 3.961 123.627 119.914 -0.413 0.000 2.406 91 V HA 0.246 4.321 4.120 -0.076 0.000 0.272 91 V C 0.660 176.514 176.094 -0.400 0.000 1.043 91 V CA -0.087 61.838 62.300 -0.625 0.000 0.915 91 V CB 0.706 32.122 31.823 -0.678 0.000 0.988 91 V HN 0.844 nan 8.190 nan 0.000 0.466 92 L N 2.609 123.552 121.223 -0.467 0.000 2.298 92 L HA 0.381 4.675 4.340 -0.076 0.000 0.209 92 L C 0.504 177.169 176.870 -0.341 0.000 1.084 92 L CA 0.706 55.330 54.840 -0.361 0.000 0.816 92 L CB 0.272 42.086 42.059 -0.409 0.000 0.967 92 L HN 0.633 nan 8.230 nan 0.000 0.460 93 D N -1.205 118.937 120.400 -0.429 0.000 2.648 93 D HA 0.343 4.937 4.640 -0.076 0.000 0.244 93 D C -1.184 175.057 176.300 -0.099 0.000 1.244 93 D CA -0.106 53.768 54.000 -0.209 0.000 0.772 93 D CB 2.001 42.693 40.800 -0.179 0.000 1.379 93 D HN -0.029 nan 8.370 nan 0.000 0.428 94 T N -1.027 113.619 114.554 0.154 0.000 2.900 94 T HA 0.807 5.111 4.350 -0.076 0.000 0.303 94 T C -1.068 173.830 174.700 0.328 0.000 1.142 94 T CA -0.737 61.469 62.100 0.176 0.000 1.007 94 T CB 1.520 70.370 68.868 -0.030 0.000 1.156 94 T HN 0.547 nan 8.240 nan 0.000 0.490 95 Y N -0.843 119.497 120.300 0.067 0.000 2.689 95 Y HA 0.716 5.221 4.550 -0.076 0.000 0.333 95 Y C -1.169 174.726 175.900 -0.008 0.000 1.208 95 Y CA -1.360 56.733 58.100 -0.011 0.000 1.055 95 Y CB 1.460 39.856 38.460 -0.106 0.000 1.304 95 Y HN 0.901 nan 8.280 nan 0.000 0.455 96 Q N 1.874 121.745 119.800 0.118 0.000 2.271 96 Q HA 0.321 4.615 4.340 -0.076 0.000 0.258 96 Q C -1.607 174.486 176.000 0.155 0.000 0.936 96 Q CA -1.023 54.812 55.803 0.052 0.000 0.909 96 Q CB 1.176 29.969 28.738 0.092 0.000 1.253 96 Q HN 0.756 nan 8.270 nan 0.000 0.440 97 Y N 4.013 124.282 120.300 -0.051 0.000 2.620 97 Y HA -0.006 4.500 4.550 -0.074 0.000 0.330 97 Y C 0.091 176.049 175.900 0.097 0.000 1.186 97 Y CA 1.038 59.174 58.100 0.061 0.000 1.467 97 Y CB 0.719 39.149 38.460 -0.050 0.000 1.262 97 Y HN 0.841 nan 8.280 nan 0.000 0.550 98 D N 1.519 121.605 120.400 -0.524 0.000 2.525 98 D HA 0.034 4.628 4.640 -0.076 0.000 0.231 98 D C 0.265 176.282 176.300 -0.471 0.000 1.216 98 D CA 0.447 54.233 54.000 -0.357 0.000 0.813 98 D CB -0.402 40.306 40.800 -0.154 0.000 1.108 98 D HN 0.567 nan 8.370 nan 0.000 0.524 99 D N 0.671 120.556 120.400 -0.858 0.000 2.751 99 D HA -0.144 4.450 4.640 -0.076 0.000 0.233 99 D C 1.243 177.419 176.300 -0.208 0.000 1.149 99 D CA 2.007 55.717 54.000 -0.483 0.000 0.682 99 D CB -1.492 39.166 40.800 -0.236 0.000 1.068 99 D HN 0.789 nan 8.370 nan 0.000 0.429 100 G N -1.646 107.033 108.800 -0.202 0.000 2.157 100 G HA2 -0.241 3.674 3.960 -0.076 0.000 0.248 100 G HA3 -0.241 3.674 3.960 -0.076 0.000 0.248 100 G C 0.726 175.573 174.900 -0.089 0.000 0.979 100 G CA 0.774 45.801 45.100 -0.121 0.000 0.650 100 G HN 1.627 nan 8.290 nan 0.000 0.529 101 C N -2.392 116.854 119.300 -0.090 0.000 3.321 101 C HA 0.760 5.175 4.460 -0.076 0.000 0.329 101 C C 1.355 176.314 174.990 -0.052 0.000 1.394 101 C CA 0.282 59.264 59.018 -0.059 0.000 1.291 101 C CB 1.073 28.789 27.740 -0.040 0.000 1.606 101 C HN 0.314 nan 8.230 nan 0.000 0.463 102 E N 0.857 121.036 120.200 -0.035 0.000 2.130 102 E HA -0.173 4.132 4.350 -0.076 0.000 0.196 102 E C 1.494 178.085 176.600 -0.016 0.000 0.998 102 E CA 2.122 58.507 56.400 -0.024 0.000 0.806 102 E CB 0.054 29.744 29.700 -0.016 0.000 0.738 102 E HN 0.872 nan 8.360 nan 0.000 0.459 103 S N -1.809 113.884 115.700 -0.012 0.000 2.900 103 S HA 0.124 4.549 4.470 -0.076 0.000 0.253 103 S C 1.264 175.870 174.600 0.009 0.000 1.029 103 S CA -0.564 57.638 58.200 0.004 0.000 1.096 103 S CB -0.117 63.087 63.200 0.007 0.000 1.067 103 S HN 0.165 nan 8.310 nan 0.000 0.610 104 C N 1.954 121.247 119.300 -0.011 0.000 2.437 104 C HA 0.167 4.582 4.460 -0.076 0.000 0.283 104 C C 2.833 177.840 174.990 0.028 0.000 1.424 104 C CA 0.821 59.835 59.018 -0.006 0.000 1.782 104 C CB -1.531 26.188 27.740 -0.036 0.000 1.833 104 C HN 0.815 nan 8.230 nan 0.000 0.532 105 G N 1.004 109.822 108.800 0.030 0.000 2.469 105 G HA2 -0.285 3.629 3.960 -0.076 0.000 0.219 105 G HA3 -0.285 3.629 3.960 -0.076 0.000 0.219 105 G C 1.365 176.418 174.900 0.255 0.000 1.150 105 G CA 1.035 46.238 45.100 0.171 0.000 0.763 105 G HN 0.699 nan 8.290 nan 0.000 0.561 106 N N 0.452 119.241 118.700 0.148 0.000 2.520 106 N HA -0.035 4.659 4.740 -0.076 0.000 0.185 106 N C 1.228 176.784 175.510 0.077 0.000 1.068 106 N CA 0.501 53.626 53.050 0.124 0.000 0.911 106 N CB 0.037 38.569 38.487 0.076 0.000 0.961 106 N HN 0.167 nan 8.380 nan 0.000 0.446 107 D N -0.530 119.907 120.400 0.062 0.000 2.218 107 D HA -0.050 4.545 4.640 -0.076 0.000 0.204 107 D C 1.274 177.556 176.300 -0.029 0.000 0.976 107 D CA 1.153 55.164 54.000 0.019 0.000 0.853 107 D CB 0.050 40.862 40.800 0.020 0.000 0.939 107 D HN 0.105 nan 8.370 nan 0.000 0.481 108 S N -1.582 114.093 115.700 -0.042 0.000 2.549 108 S HA 0.246 4.671 4.470 -0.076 0.000 0.225 108 S C 0.058 174.283 174.600 -0.626 0.000 1.039 108 S CA -0.374 57.626 58.200 -0.332 0.000 0.942 108 S CB 1.126 64.084 63.200 -0.404 0.000 0.881 108 S HN 0.042 nan 8.310 nan 0.000 0.503 109 F N 0.080 120.067 119.950 0.061 0.000 2.581 109 F HA 0.401 4.884 4.527 -0.074 0.000 0.311 109 F C 1.115 176.936 175.800 0.035 0.000 1.113 109 F CA -0.767 57.258 58.000 0.041 0.000 0.935 109 F CB 1.787 40.835 39.000 0.079 0.000 1.232 109 F HN -0.099 nan 8.300 nan 0.000 0.445 110 S N 1.713 117.528 115.700 0.192 0.000 2.387 110 S HA 0.062 4.486 4.470 -0.076 0.000 0.226 110 S C 0.786 175.453 174.600 0.112 0.000 1.026 110 S CA 1.033 59.296 58.200 0.105 0.000 0.972 110 S CB 0.017 63.239 63.200 0.037 0.000 0.814 110 S HN 0.583 nan 8.310 nan 0.000 0.477 111 R N 1.999 122.587 120.500 0.148 0.000 2.402 111 R HA 0.302 4.596 4.340 -0.076 0.000 0.290 111 R C -1.338 175.093 176.300 0.219 0.000 1.321 111 R CA -0.316 55.850 56.100 0.109 0.000 1.283 111 R CB 1.106 31.392 30.300 -0.023 0.000 1.111 111 R HN 0.319 nan 8.270 nan 0.000 0.578 112 E N 3.078 123.398 120.200 0.200 0.000 2.652 112 E HA -0.041 4.263 4.350 -0.076 0.000 0.255 112 E C -2.247 174.406 176.600 0.089 0.000 0.952 112 E CA -0.918 55.571 56.400 0.149 0.000 0.947 112 E CB 0.049 29.865 29.700 0.194 0.000 0.912 112 E HN 0.163 nan 8.360 nan 0.000 0.489 113 P HA -0.046 nan 4.420 nan 0.000 0.265 113 P C -1.059 176.130 177.300 -0.185 0.000 1.187 113 P CA 0.317 63.217 63.100 -0.334 0.000 0.766 113 P CB 0.700 32.074 31.700 -0.543 0.000 0.820 114 A N 3.228 125.903 122.820 -0.242 0.000 2.309 114 A HA 0.523 4.798 4.320 -0.076 0.000 0.298 114 A C -0.579 176.911 177.584 -0.157 0.000 1.165 114 A CA -0.345 51.645 52.037 -0.079 0.000 0.821 114 A CB 0.392 19.499 19.000 0.177 0.000 1.102 114 A HN 0.355 nan 8.150 nan 0.000 0.500 115 V N 3.379 123.101 119.914 -0.321 0.000 2.483 115 V HA 0.472 4.546 4.120 -0.076 0.000 0.297 115 V C -0.528 175.447 176.094 -0.198 0.000 1.027 115 V CA -0.465 61.626 62.300 -0.348 0.000 0.855 115 V CB 1.478 32.797 31.823 -0.840 0.000 0.995 115 V HN 0.653 nan 8.190 nan 0.000 0.424 116 V N 4.475 124.248 119.914 -0.236 0.000 2.540 116 V HA 0.483 4.558 4.120 -0.076 0.000 0.302 116 V C -0.127 175.622 176.094 -0.575 0.000 1.035 116 V CA -0.953 61.029 62.300 -0.529 0.000 0.873 116 V CB 2.030 33.153 31.823 -1.168 0.000 0.992 116 V HN 0.839 nan 8.190 nan 0.000 0.428 117 K N 3.847 123.780 120.400 -0.778 0.000 2.234 117 K HA 0.594 4.868 4.320 -0.076 0.000 0.277 117 K C -1.549 174.452 176.600 -0.998 0.000 1.038 117 K CA -0.336 55.405 56.287 -0.909 0.000 0.888 117 K CB 0.695 32.374 32.500 -1.368 0.000 1.091 117 K HN 0.471 nan 8.250 nan 0.000 0.467 118 F N 1.291 120.802 119.950 -0.731 0.000 2.458 118 F HA 0.274 4.755 4.527 -0.077 0.000 0.330 118 F C 0.661 176.103 175.800 -0.597 0.000 1.082 118 F CA -0.577 56.980 58.000 -0.739 0.000 0.995 118 F CB 2.018 40.414 39.000 -1.007 0.000 1.170 118 F HN 0.387 nan 8.300 nan 0.000 0.478 119 S N 1.477 117.061 115.700 -0.194 0.000 2.489 119 S HA 0.640 5.064 4.470 -0.076 0.000 0.291 119 S C -0.624 173.968 174.600 -0.013 0.000 1.151 119 S CA -0.361 57.778 58.200 -0.102 0.000 1.082 119 S CB 1.312 64.464 63.200 -0.080 0.000 1.019 119 S HN 0.650 nan 8.310 nan 0.000 0.492 120 S N 3.069 118.797 115.700 0.047 0.000 2.673 120 S HA 0.262 4.687 4.470 -0.076 0.000 0.256 120 S C 0.501 175.134 174.600 0.055 0.000 1.141 120 S CA -0.722 57.515 58.200 0.062 0.000 1.109 120 S CB 0.178 63.491 63.200 0.188 0.000 1.101 120 S HN 0.958 nan 8.310 nan 0.000 0.471 121 H N 2.687 121.777 119.070 0.033 0.000 2.529 121 H HA 0.097 4.608 4.556 -0.075 0.000 0.277 121 H C 1.364 176.706 175.328 0.023 0.000 0.999 121 H CA 1.168 57.229 56.048 0.022 0.000 1.256 121 H CB -0.114 29.653 29.762 0.009 0.000 1.402 121 H HN 0.579 nan 8.280 nan 0.000 0.566 122 S N 0.721 116.188 115.700 -0.388 0.000 2.575 122 S HA 0.064 4.489 4.470 -0.076 0.000 0.215 122 S C 0.851 175.396 174.600 -0.091 0.000 0.966 122 S CA 0.004 58.066 58.200 -0.229 0.000 0.911 122 S CB -0.352 62.658 63.200 -0.317 0.000 0.780 122 S HN 0.580 nan 8.310 nan 0.000 0.514 123 T N -1.500 113.024 114.554 -0.051 0.000 2.940 123 T HA 0.551 4.856 4.350 -0.076 0.000 0.288 123 T C 0.456 175.156 174.700 -0.000 0.000 1.045 123 T CA -0.947 61.137 62.100 -0.026 0.000 1.018 123 T CB 1.641 70.493 68.868 -0.026 0.000 1.151 123 T HN -0.056 nan 8.240 nan 0.000 0.529 124 K N -0.102 120.293 120.400 -0.009 0.000 2.057 124 K HA 0.073 4.347 4.320 -0.076 0.000 0.207 124 K C 1.006 177.619 176.600 0.022 0.000 1.049 124 K CA 0.708 56.998 56.287 0.004 0.000 0.931 124 K CB -0.297 32.199 32.500 -0.007 0.000 0.714 124 K HN 0.437 nan 8.250 nan 0.000 0.440 125 V N 1.849 121.775 119.914 0.020 0.000 2.508 125 V HA -0.008 4.066 4.120 -0.076 0.000 0.281 125 V C 0.431 176.605 176.094 0.133 0.000 1.041 125 V CA 0.163 62.503 62.300 0.067 0.000 1.016 125 V CB 1.043 32.887 31.823 0.035 0.000 0.984 125 V HN 0.201 nan 8.190 nan 0.000 0.478 126 K N 4.393 124.869 120.400 0.126 0.000 2.335 126 K HA 0.319 4.594 4.320 -0.076 0.000 0.195 126 K C 0.171 176.833 176.600 0.104 0.000 1.058 126 K CA 0.627 56.979 56.287 0.108 0.000 0.988 126 K CB 0.435 32.974 32.500 0.065 0.000 0.880 126 K HN 0.783 nan 8.250 nan 0.000 0.513 127 E N 0.072 120.345 120.200 0.122 0.000 2.292 127 E HA 0.444 4.748 4.350 -0.076 0.000 0.272 127 E C -1.045 175.666 176.600 0.185 0.000 0.881 127 E CA -0.776 55.647 56.400 0.039 0.000 0.754 127 E CB 1.972 31.638 29.700 -0.057 0.000 1.201 127 E HN -0.052 nan 8.360 nan 0.000 0.425 128 F N -0.270 119.699 119.950 0.031 0.000 2.741 128 F HA 0.861 5.342 4.527 -0.077 0.000 0.313 128 F C -1.606 174.262 175.800 0.114 0.000 1.153 128 F CA -1.248 56.797 58.000 0.075 0.000 0.931 128 F CB 0.908 39.958 39.000 0.082 0.000 1.335 128 F HN 0.445 nan 8.300 nan 0.000 0.460 129 A N 1.650 124.676 122.820 0.342 0.000 2.355 129 A HA 0.866 5.140 4.320 -0.076 0.000 0.324 129 A C -1.223 176.611 177.584 0.418 0.000 1.117 129 A CA -0.878 51.317 52.037 0.262 0.000 0.785 129 A CB 1.064 20.290 19.000 0.376 0.000 1.254 129 A HN 0.759 nan 8.150 nan 0.000 0.453 130 I N 1.822 122.598 120.570 0.343 0.000 2.433 130 I HA 0.379 4.503 4.170 -0.076 0.000 0.292 130 I C -0.814 175.443 176.117 0.233 0.000 1.001 130 I CA -0.891 60.626 61.300 0.363 0.000 1.119 130 I CB 1.998 40.310 38.000 0.520 0.000 1.289 130 I HN 0.285 nan 8.210 nan 0.000 0.438 131 V N 5.502 125.526 119.914 0.184 0.000 2.370 131 V HA 0.548 4.623 4.120 -0.076 0.000 0.283 131 V C 0.396 176.515 176.094 0.043 0.000 1.023 131 V CA -0.534 61.798 62.300 0.054 0.000 0.857 131 V CB 1.448 33.269 31.823 -0.003 0.000 0.985 131 V HN 0.830 nan 8.190 nan 0.000 0.443 132 A N 5.669 128.440 122.820 -0.082 0.000 2.290 132 A HA 0.855 5.130 4.320 -0.076 0.000 0.310 132 A C -0.943 176.360 177.584 -0.468 0.000 1.202 132 A CA -0.383 51.475 52.037 -0.297 0.000 0.837 132 A CB 0.875 19.512 19.000 -0.605 0.000 1.139 132 A HN 0.839 nan 8.150 nan 0.000 0.509 133 L N 2.505 123.658 121.223 -0.117 0.000 2.438 133 L HA 0.393 4.688 4.340 -0.076 0.000 0.270 133 L C -0.655 176.439 176.870 0.373 0.000 0.972 133 L CA -0.151 54.705 54.840 0.028 0.000 0.831 133 L CB 1.791 43.796 42.059 -0.090 0.000 1.273 133 L HN 0.816 nan 8.230 nan 0.000 0.405 134 H N 3.694 122.998 119.070 0.390 0.000 2.623 134 H HA 0.521 5.032 4.556 -0.076 0.000 0.299 134 H C -0.559 174.882 175.328 0.187 0.000 1.052 134 H CA -0.414 55.792 56.048 0.262 0.000 1.231 134 H CB 1.089 30.967 29.762 0.193 0.000 1.389 134 H HN 0.816 nan 8.280 nan 0.000 0.469 135 S N 3.656 119.446 115.700 0.150 0.000 2.603 135 S HA 0.418 4.843 4.470 -0.076 0.000 0.268 135 S C 0.440 174.917 174.600 -0.205 0.000 1.317 135 S CA -0.666 57.535 58.200 0.002 0.000 1.012 135 S CB 1.474 64.704 63.200 0.050 0.000 0.926 135 S HN 0.717 nan 8.310 nan 0.000 0.539 136 A N 3.199 125.923 122.820 -0.161 0.000 2.451 136 A HA 0.494 4.768 4.320 -0.076 0.000 0.266 136 A C -1.070 176.364 177.584 -0.251 0.000 1.119 136 A CA -1.637 50.273 52.037 -0.212 0.000 0.786 136 A CB -0.326 18.595 19.000 -0.131 0.000 1.061 136 A HN 0.750 nan 8.150 nan 0.000 0.503 137 P HA -0.222 nan 4.420 nan 0.000 0.216 137 P C 1.541 178.569 177.300 -0.453 0.000 1.153 137 P CA 2.176 64.840 63.100 -0.728 0.000 0.858 137 P CB -0.071 30.871 31.700 -1.264 0.000 0.789 138 S N -1.824 113.727 115.700 -0.249 0.000 2.515 138 S HA -0.060 4.364 4.470 -0.076 0.000 0.231 138 S C 1.098 175.664 174.600 -0.057 0.000 0.987 138 S CA 0.806 58.963 58.200 -0.071 0.000 0.936 138 S CB -0.725 62.447 63.200 -0.047 0.000 0.766 138 S HN 0.069 nan 8.310 nan 0.000 0.528 139 D N 0.715 121.060 120.400 -0.092 0.000 2.501 139 D HA 0.473 5.068 4.640 -0.076 0.000 0.224 139 D C 1.549 177.800 176.300 -0.082 0.000 1.202 139 D CA 0.424 54.377 54.000 -0.080 0.000 0.829 139 D CB 0.644 41.393 40.800 -0.085 0.000 1.023 139 D HN 0.435 nan 8.370 nan 0.000 0.499 140 A N 0.461 123.237 122.820 -0.074 0.000 1.908 140 A HA -0.156 4.119 4.320 -0.076 0.000 0.218 140 A C 2.316 179.861 177.584 -0.066 0.000 1.181 140 A CA 1.230 53.236 52.037 -0.052 0.000 0.627 140 A CB -0.541 18.451 19.000 -0.013 0.000 0.818 140 A HN 0.158 nan 8.150 nan 0.000 0.445 141 V N -0.162 119.699 119.914 -0.090 0.000 2.295 141 V HA -0.264 3.810 4.120 -0.076 0.000 0.246 141 V C 3.044 179.075 176.094 -0.106 0.000 1.049 141 V CA 2.057 64.279 62.300 -0.130 0.000 1.024 141 V CB -1.343 30.396 31.823 -0.140 0.000 0.648 141 V HN 0.622 nan 8.190 nan 0.000 0.447 142 A N -0.515 122.242 122.820 -0.104 0.000 1.930 142 A HA -0.210 4.065 4.320 -0.076 0.000 0.217 142 A C 2.203 179.686 177.584 -0.169 0.000 1.175 142 A CA 1.763 53.726 52.037 -0.123 0.000 0.627 142 A CB -0.402 18.523 19.000 -0.126 0.000 0.815 142 A HN 0.635 nan 8.150 nan 0.000 0.443 143 E N -0.403 119.700 120.200 -0.162 0.000 2.072 143 E HA -0.093 4.211 4.350 -0.076 0.000 0.190 143 E C 1.887 178.456 176.600 -0.052 0.000 0.982 143 E CA 1.084 57.375 56.400 -0.181 0.000 0.803 143 E CB -0.259 29.430 29.700 -0.017 0.000 0.755 143 E HN 0.701 nan 8.360 nan 0.000 0.453 144 I N 1.722 122.245 120.570 -0.078 0.000 2.226 144 I HA -0.259 3.865 4.170 -0.076 0.000 0.245 144 I C 2.357 178.466 176.117 -0.014 0.000 1.100 144 I CA 0.950 62.190 61.300 -0.100 0.000 1.374 144 I CB -0.308 37.702 38.000 0.017 0.000 1.057 144 I HN 0.073 nan 8.210 nan 0.000 0.413 145 N N 0.702 119.392 118.700 -0.017 0.000 2.104 145 N HA -0.177 4.518 4.740 -0.076 0.000 0.190 145 N C 1.810 177.340 175.510 0.033 0.000 1.024 145 N CA 1.761 54.815 53.050 0.008 0.000 0.853 145 N CB -0.058 38.411 38.487 -0.030 0.000 1.008 145 N HN 0.118 nan 8.380 nan 0.000 0.424 146 S N -0.099 115.579 115.700 -0.038 0.000 2.447 146 S HA 0.059 4.483 4.470 -0.076 0.000 0.233 146 S C 1.745 176.418 174.600 0.122 0.000 1.006 146 S CA 0.243 58.423 58.200 -0.034 0.000 0.957 146 S CB -0.215 62.762 63.200 -0.372 0.000 0.773 146 S HN 0.346 nan 8.310 nan 0.000 0.507 147 L N -0.009 121.293 121.223 0.132 0.000 2.187 147 L HA -0.166 4.129 4.340 -0.076 0.000 0.213 147 L C 2.186 179.080 176.870 0.040 0.000 1.100 147 L CA 1.292 56.154 54.840 0.035 0.000 0.765 147 L CB -0.479 41.508 42.059 -0.120 0.000 0.904 147 L HN 0.396 nan 8.230 nan 0.000 0.437 148 Y N 0.937 121.224 120.300 -0.022 0.000 2.224 148 Y HA -0.274 4.231 4.550 -0.074 0.000 0.289 148 Y C 2.283 178.290 175.900 0.178 0.000 1.146 148 Y CA 1.706 59.847 58.100 0.069 0.000 1.182 148 Y CB -0.040 38.466 38.460 0.077 0.000 0.983 148 Y HN 0.229 nan 8.280 nan 0.000 0.524 149 D N -0.695 119.830 120.400 0.209 0.000 2.183 149 D HA -0.138 4.456 4.640 -0.076 0.000 0.203 149 D C 2.345 178.672 176.300 0.046 0.000 0.969 149 D CA 1.308 55.393 54.000 0.143 0.000 0.842 149 D CB -0.136 40.777 40.800 0.189 0.000 0.957 149 D HN 0.323 nan 8.370 nan 0.000 0.484 150 V N 0.887 120.742 119.914 -0.100 0.000 2.343 150 V HA -0.268 3.806 4.120 -0.076 0.000 0.247 150 V C 2.257 178.343 176.094 -0.015 0.000 1.051 150 V CA 1.324 63.479 62.300 -0.241 0.000 1.036 150 V CB -0.721 30.840 31.823 -0.436 0.000 0.654 150 V HN 0.165 nan 8.190 nan 0.000 0.451 151 Y N 0.654 120.906 120.300 -0.080 0.000 2.181 151 Y HA -0.200 4.305 4.550 -0.075 0.000 0.288 151 Y C 2.196 178.081 175.900 -0.025 0.000 1.146 151 Y CA 1.565 59.663 58.100 -0.004 0.000 1.164 151 Y CB -0.285 38.231 38.460 0.093 0.000 0.982 151 Y HN 0.138 nan 8.280 nan 0.000 0.515 152 L N -0.053 121.105 121.223 -0.109 0.000 2.083 152 L HA -0.211 4.083 4.340 -0.076 0.000 0.209 152 L C 2.151 178.950 176.870 -0.119 0.000 1.083 152 L CA 1.791 56.534 54.840 -0.162 0.000 0.752 152 L CB -0.652 41.372 42.059 -0.059 0.000 0.899 152 L HN 0.239 nan 8.230 nan 0.000 0.433 153 D N -0.198 120.187 120.400 -0.024 0.000 2.117 153 D HA -0.146 4.448 4.640 -0.076 0.000 0.198 153 D C 2.141 178.381 176.300 -0.100 0.000 0.982 153 D CA 0.902 54.908 54.000 0.009 0.000 0.828 153 D CB 0.193 41.135 40.800 0.236 0.000 0.967 153 D HN -0.001 nan 8.370 nan 0.000 0.464 154 V N 0.437 120.295 119.914 -0.092 0.000 2.295 154 V HA -0.262 3.813 4.120 -0.076 0.000 0.246 154 V C 2.536 178.543 176.094 -0.145 0.000 1.049 154 V CA 1.796 64.024 62.300 -0.119 0.000 1.024 154 V CB -0.629 31.181 31.823 -0.021 0.000 0.648 154 V HN 0.307 nan 8.190 nan 0.000 0.447 155 Q N -0.632 119.017 119.800 -0.250 0.000 2.077 155 Q HA -0.340 3.954 4.340 -0.076 0.000 0.206 155 Q C 2.357 178.293 176.000 -0.107 0.000 0.989 155 Q CA 2.300 57.991 55.803 -0.188 0.000 0.853 155 Q CB -0.183 28.386 28.738 -0.281 0.000 0.907 155 Q HN 0.619 nan 8.270 nan 0.000 0.418 156 Q N 0.687 120.401 119.800 -0.143 0.000 2.049 156 Q HA -0.110 4.185 4.340 -0.076 0.000 0.198 156 Q C 1.719 177.533 176.000 -0.310 0.000 0.971 156 Q CA 1.426 57.144 55.803 -0.142 0.000 0.833 156 Q CB 0.218 28.892 28.738 -0.107 0.000 0.896 156 Q HN 0.160 nan 8.270 nan 0.000 0.434 157 K N -1.396 118.795 120.400 -0.349 0.000 2.057 157 K HA -0.118 4.157 4.320 -0.076 0.000 0.206 157 K C 1.001 177.398 176.600 -0.337 0.000 1.050 157 K CA 1.109 57.116 56.287 -0.467 0.000 0.935 157 K CB 0.054 32.086 32.500 -0.782 0.000 0.715 157 K HN 0.312 nan 8.250 nan 0.000 0.439 158 W N 0.277 121.400 121.300 -0.296 0.000 2.870 158 W HA 0.183 4.798 4.660 -0.075 0.000 0.358 158 W C -0.464 175.986 176.519 -0.116 0.000 1.043 158 W CA -0.221 57.006 57.345 -0.196 0.000 1.692 158 W CB -0.476 28.938 29.460 -0.077 0.000 1.100 158 W HN 0.273 nan 8.180 nan 0.000 0.557 159 H N -0.283 118.873 119.070 0.144 0.000 2.604 159 H HA -0.188 4.323 4.556 -0.076 0.000 0.321 159 H C -0.544 174.831 175.328 0.078 0.000 1.132 159 H CA 0.427 56.518 56.048 0.072 0.000 1.129 159 H CB -1.485 28.309 29.762 0.054 0.000 1.526 159 H HN -0.079 nan 8.280 nan 0.000 0.415 160 L N 0.643 121.969 121.223 0.172 0.000 2.439 160 L HA 0.321 4.616 4.340 -0.076 0.000 0.270 160 L C 0.286 177.217 176.870 0.102 0.000 0.972 160 L CA -0.152 54.779 54.840 0.152 0.000 0.836 160 L CB 1.649 43.834 42.059 0.210 0.000 1.255 160 L HN 0.250 nan 8.230 nan 0.000 0.404 161 N N 1.598 120.372 118.700 0.124 0.000 2.356 161 N HA 0.105 4.800 4.740 -0.076 0.000 0.178 161 N C -0.786 174.880 175.510 0.261 0.000 1.075 161 N CA -0.004 53.147 53.050 0.168 0.000 0.889 161 N CB 0.466 39.038 38.487 0.141 0.000 0.999 161 N HN 0.604 nan 8.380 nan 0.000 0.464 162 D N 1.819 122.349 120.400 0.217 0.000 2.393 162 D HA 0.152 4.747 4.640 -0.076 0.000 0.232 162 D C -0.720 175.766 176.300 0.310 0.000 1.192 162 D CA 0.325 54.461 54.000 0.226 0.000 0.882 162 D CB 1.528 42.443 40.800 0.192 0.000 1.038 162 D HN -0.141 nan 8.370 nan 0.000 0.499 163 V N 3.223 123.332 119.914 0.326 0.000 2.686 163 V HA 0.309 4.383 4.120 -0.076 0.000 0.306 163 V C -0.112 176.146 176.094 0.274 0.000 1.065 163 V CA -0.850 61.673 62.300 0.373 0.000 0.894 163 V CB 2.510 34.642 31.823 0.515 0.000 1.004 163 V HN 0.438 nan 8.190 nan 0.000 0.424 164 M N 5.596 125.348 119.600 0.254 0.000 2.268 164 M HA 0.725 5.159 4.480 -0.076 0.000 0.344 164 M C -1.994 174.400 176.300 0.158 0.000 1.106 164 M CA -0.527 54.861 55.300 0.147 0.000 1.010 164 M CB 1.308 33.966 32.600 0.097 0.000 1.649 164 M HN 0.568 nan 8.290 nan 0.000 0.443 165 L N 7.016 128.295 121.223 0.095 0.000 2.341 165 L HA 0.724 5.018 4.340 -0.076 0.000 0.278 165 L C -0.389 176.551 176.870 0.117 0.000 1.005 165 L CA -0.222 54.696 54.840 0.129 0.000 0.818 165 L CB 1.867 43.987 42.059 0.101 0.000 1.259 165 L HN 0.855 nan 8.230 nan 0.000 0.418 166 M N 1.349 121.037 119.600 0.146 0.000 2.682 166 M HA 0.976 5.410 4.480 -0.076 0.000 0.272 166 M C -0.414 175.880 176.300 -0.011 0.000 1.232 166 M CA -0.401 54.844 55.300 -0.091 0.000 0.849 166 M CB 2.460 34.999 32.600 -0.101 0.000 1.695 166 M HN 0.642 nan 8.290 nan 0.000 0.481 167 G N 0.906 109.566 108.800 -0.233 0.000 2.346 167 G HA2 0.096 4.010 3.960 -0.076 0.000 0.294 167 G HA3 0.096 4.010 3.960 -0.076 0.000 0.294 167 G C -2.216 172.660 174.900 -0.039 0.000 1.294 167 G CA -0.384 44.701 45.100 -0.025 0.000 0.962 167 G HN 1.003 nan 8.290 nan 0.000 0.508 168 D N 0.363 120.840 120.400 0.129 0.000 2.435 168 D HA 0.415 5.009 4.640 -0.076 0.000 0.230 168 D C 0.869 177.448 176.300 0.464 0.000 1.215 168 D CA -0.626 53.487 54.000 0.188 0.000 0.947 168 D CB -0.298 40.476 40.800 -0.044 0.000 1.048 168 D HN 0.176 nan 8.370 nan 0.000 0.512 169 F N 2.072 122.153 119.950 0.219 0.000 2.811 169 F HA 0.094 4.572 4.527 -0.081 0.000 0.301 169 F C 1.314 177.224 175.800 0.183 0.000 1.151 169 F CA -0.271 57.856 58.000 0.211 0.000 1.412 169 F CB -0.896 38.266 39.000 0.270 0.000 1.113 169 F HN 0.440 nan 8.300 nan 0.000 0.579 170 N N 0.046 118.956 118.700 0.350 0.000 2.721 170 N HA -0.207 4.487 4.740 -0.076 0.000 0.249 170 N C 0.438 176.192 175.510 0.406 0.000 1.072 170 N CA 0.789 53.902 53.050 0.105 0.000 0.710 170 N CB -1.096 37.272 38.487 -0.198 0.000 0.993 170 N HN 0.254 nan 8.380 nan 0.000 0.547 171 A N 0.120 123.302 122.820 0.603 0.000 3.197 171 A HA 0.384 4.659 4.320 -0.076 0.000 0.263 171 A C 0.313 178.264 177.584 0.612 0.000 1.524 171 A CA 0.127 52.515 52.037 0.585 0.000 1.176 171 A CB 0.318 19.826 19.000 0.847 0.000 1.096 171 A HN 0.351 nan 8.150 nan 0.000 0.655 172 D N -2.017 118.713 120.400 0.551 0.000 2.809 172 D HA 0.375 4.969 4.640 -0.076 0.000 0.336 172 D C 0.532 177.026 176.300 0.323 0.000 1.367 172 D CA 0.484 54.726 54.000 0.402 0.000 0.815 172 D CB 0.303 41.271 40.800 0.281 0.000 1.381 172 D HN 0.318 nan 8.370 nan 0.000 0.471 173 c N -0.540 118.150 118.600 0.150 0.000 0.168 173 c HA -0.251 4.274 4.570 -0.076 0.000 0.017 173 c C 2.415 176.484 174.090 -0.034 0.000 0.171 173 c CA 1.911 58.265 56.329 0.042 0.000 0.499 173 c CB -2.159 40.363 42.510 0.020 0.000 3.212 173 c HN 0.828 nan 8.230 nan 0.000 1.118 174 S N 0.057 115.629 115.700 -0.213 0.000 2.522 174 S HA 0.010 4.434 4.470 -0.076 0.000 0.227 174 S C 0.984 175.425 174.600 -0.265 0.000 0.986 174 S CA 1.787 59.811 58.200 -0.294 0.000 0.929 174 S CB -0.356 62.607 63.200 -0.396 0.000 0.769 174 S HN 0.724 nan 8.310 nan 0.000 0.529 175 Y N 1.108 121.452 120.300 0.072 0.000 2.476 175 Y HA 0.470 4.950 4.550 -0.116 0.000 0.283 175 Y C 0.624 176.495 175.900 -0.048 0.000 1.109 175 Y CA -0.638 57.468 58.100 0.010 0.000 1.246 175 Y CB 0.242 38.704 38.460 0.003 0.000 1.068 175 Y HN 0.124 nan 8.280 nan 0.000 0.552 176 V N 1.496 121.454 119.914 0.073 0.000 2.447 176 V HA 0.294 4.369 4.120 -0.076 0.000 0.292 176 V C 0.032 176.034 176.094 -0.153 0.000 1.021 176 V CA -0.953 61.245 62.300 -0.171 0.000 0.850 176 V CB 1.178 32.756 31.823 -0.408 0.000 1.005 176 V HN 0.258 nan 8.190 nan 0.000 0.426 177 T N 0.786 115.247 114.554 -0.155 0.000 2.824 177 T HA 0.261 4.565 4.350 -0.076 0.000 0.277 177 T C 1.517 176.197 174.700 -0.033 0.000 0.975 177 T CA 0.408 62.473 62.100 -0.058 0.000 0.966 177 T CB 1.622 70.467 68.868 -0.039 0.000 1.054 177 T HN 0.510 nan 8.240 nan 0.000 0.533 178 S N 0.524 116.279 115.700 0.091 0.000 2.374 178 S HA -0.186 4.239 4.470 -0.076 0.000 0.227 178 S C 2.199 176.888 174.600 0.149 0.000 1.037 178 S CA 2.174 60.494 58.200 0.201 0.000 1.024 178 S CB -1.247 62.029 63.200 0.126 0.000 0.861 178 S HN 0.969 nan 8.310 nan 0.000 0.456 179 S N 0.213 115.943 115.700 0.050 0.000 2.447 179 S HA -0.032 4.393 4.470 -0.076 0.000 0.233 179 S C 1.770 176.367 174.600 -0.004 0.000 1.006 179 S CA 0.859 59.076 58.200 0.028 0.000 0.957 179 S CB -0.532 62.671 63.200 0.005 0.000 0.773 179 S HN 0.718 nan 8.310 nan 0.000 0.507 180 Q N -0.560 119.190 119.800 -0.084 0.000 2.389 180 Q HA 0.105 4.400 4.340 -0.076 0.000 0.204 180 Q C 1.312 177.199 176.000 -0.188 0.000 0.944 180 Q CA 0.679 56.382 55.803 -0.166 0.000 0.908 180 Q CB -0.214 28.376 28.738 -0.246 0.000 1.002 180 Q HN 0.759 nan 8.270 nan 0.000 0.493 181 W N 0.816 122.087 121.300 -0.048 0.000 2.350 181 W HA -0.209 4.482 4.660 0.052 0.000 0.289 181 W C 2.522 178.990 176.519 -0.085 0.000 1.215 181 W CA 1.355 58.646 57.345 -0.090 0.000 1.236 181 W CB -0.084 29.295 29.460 -0.135 0.000 1.130 181 W HN 0.163 nan 8.180 nan 0.000 0.541 182 S N -0.727 115.053 115.700 0.134 0.000 2.515 182 S HA -0.136 4.289 4.470 -0.076 0.000 0.231 182 S C 1.638 176.257 174.600 0.031 0.000 0.987 182 S CA 1.078 59.321 58.200 0.070 0.000 0.936 182 S CB -0.806 62.420 63.200 0.043 0.000 0.766 182 S HN 0.215 nan 8.310 nan 0.000 0.528 183 S N 0.518 116.220 115.700 0.004 0.000 2.593 183 S HA 0.346 4.771 4.470 -0.076 0.000 0.217 183 S C 0.373 174.960 174.600 -0.022 0.000 0.966 183 S CA -0.515 57.671 58.200 -0.023 0.000 0.914 183 S CB -0.611 62.559 63.200 -0.049 0.000 0.776 183 S HN 0.538 nan 8.310 nan 0.000 0.523 184 I N 2.380 122.960 120.570 0.016 0.000 2.330 184 I HA 0.371 4.496 4.170 -0.076 0.000 0.286 184 I C 1.223 177.379 176.117 0.065 0.000 1.025 184 I CA -0.729 60.600 61.300 0.047 0.000 1.197 184 I CB 1.319 39.387 38.000 0.114 0.000 1.358 184 I HN 0.049 nan 8.210 nan 0.000 0.467 185 R N 3.343 123.835 120.500 -0.013 0.000 2.148 185 R HA -0.117 4.178 4.340 -0.076 0.000 0.227 185 R C 1.879 178.215 176.300 0.060 0.000 1.103 185 R CA 0.929 56.962 56.100 -0.113 0.000 0.983 185 R CB -0.071 29.924 30.300 -0.508 0.000 0.874 185 R HN 0.529 nan 8.270 nan 0.000 0.451 186 L N 0.619 121.914 121.223 0.120 0.000 2.265 186 L HA -0.128 4.166 4.340 -0.076 0.000 0.215 186 L C 2.176 179.299 176.870 0.423 0.000 1.117 186 L CA 1.541 56.407 54.840 0.042 0.000 0.782 186 L CB -0.099 41.971 42.059 0.019 0.000 0.914 186 L HN -0.055 nan 8.230 nan 0.000 0.441 187 R N -1.500 119.200 120.500 0.334 0.000 2.123 187 R HA 0.022 4.316 4.340 -0.076 0.000 0.209 187 R C 2.213 178.557 176.300 0.073 0.000 1.078 187 R CA 1.427 57.565 56.100 0.063 0.000 1.028 187 R CB -0.495 29.709 30.300 -0.160 0.000 0.939 187 R HN 0.443 nan 8.270 nan 0.000 0.463 188 T N -2.290 112.325 114.554 0.102 0.000 3.023 188 T HA 0.075 4.379 4.350 -0.076 0.000 0.266 188 T C 0.989 175.762 174.700 0.121 0.000 1.093 188 T CA 0.427 62.569 62.100 0.072 0.000 1.129 188 T CB -0.212 68.680 68.868 0.040 0.000 0.899 188 T HN 0.086 nan 8.240 nan 0.000 0.491 189 S N 1.957 117.790 115.700 0.221 0.000 2.510 189 S HA 0.255 4.680 4.470 -0.076 0.000 0.279 189 S C 1.477 176.238 174.600 0.269 0.000 1.284 189 S CA -0.168 58.197 58.200 0.275 0.000 1.059 189 S CB 0.569 64.063 63.200 0.490 0.000 0.901 189 S HN 0.555 nan 8.310 nan 0.000 0.491 190 S N 3.555 119.339 115.700 0.141 0.000 2.547 190 S HA -0.067 4.358 4.470 -0.076 0.000 0.235 190 S C 1.542 176.148 174.600 0.011 0.000 0.980 190 S CA 0.927 59.180 58.200 0.089 0.000 0.941 190 S CB -0.636 62.595 63.200 0.051 0.000 0.763 190 S HN 0.760 nan 8.310 nan 0.000 0.532 191 T N 1.653 116.150 114.554 -0.094 0.000 2.881 191 T HA 0.106 4.410 4.350 -0.076 0.000 0.270 191 T C -0.035 174.294 174.700 -0.619 0.000 1.068 191 T CA 0.901 62.734 62.100 -0.445 0.000 1.131 191 T CB -0.391 67.991 68.868 -0.810 0.000 0.871 191 T HN 0.502 nan 8.240 nan 0.000 0.479 192 F N 0.838 120.826 119.950 0.064 0.000 2.480 192 F HA 0.491 4.977 4.527 -0.068 0.000 0.329 192 F C 0.353 176.251 175.800 0.163 0.000 1.091 192 F CA -1.230 56.813 58.000 0.071 0.000 0.972 192 F CB 1.363 40.449 39.000 0.143 0.000 1.150 192 F HN -0.245 nan 8.300 nan 0.000 0.467 193 Q N 1.904 121.856 119.800 0.255 0.000 2.293 193 Q HA 0.269 4.564 4.340 -0.076 0.000 0.261 193 Q C -1.643 174.492 176.000 0.224 0.000 0.960 193 Q CA -0.800 55.145 55.803 0.236 0.000 0.882 193 Q CB 1.804 30.604 28.738 0.105 0.000 1.275 193 Q HN 0.563 nan 8.270 nan 0.000 0.445 194 W N 4.180 125.500 121.300 0.034 0.000 2.308 194 W HA 0.276 4.892 4.660 -0.075 0.000 0.311 194 W C 0.433 176.941 176.519 -0.019 0.000 1.088 194 W CA -0.351 56.997 57.345 0.005 0.000 1.309 194 W CB 0.472 29.904 29.460 -0.047 0.000 1.229 194 W HN 0.660 nan 8.180 nan 0.000 0.427 195 L N 3.796 125.065 121.223 0.077 0.000 2.307 195 L HA 0.121 4.416 4.340 -0.076 0.000 0.211 195 L C 0.634 177.530 176.870 0.044 0.000 1.099 195 L CA 0.468 55.331 54.840 0.038 0.000 0.816 195 L CB -0.114 41.934 42.059 -0.019 0.000 0.952 195 L HN 0.197 nan 8.230 nan 0.000 0.455 196 I N 2.211 122.817 120.570 0.060 0.000 2.312 196 I HA 0.294 4.419 4.170 -0.076 0.000 0.290 196 I C -2.084 174.099 176.117 0.111 0.000 1.008 196 I CA -2.173 59.166 61.300 0.064 0.000 1.226 196 I CB 1.032 39.058 38.000 0.042 0.000 1.371 196 I HN -0.156 nan 8.210 nan 0.000 0.468 197 P HA 0.234 nan 4.420 nan 0.000 0.278 197 P C 0.039 177.350 177.300 0.018 0.000 1.266 197 P CA -0.311 62.806 63.100 0.028 0.000 0.807 197 P CB 1.410 33.111 31.700 0.002 0.000 1.094 198 D N -0.346 120.024 120.400 -0.050 0.000 2.309 198 D HA -0.109 4.486 4.640 -0.076 0.000 0.212 198 D C 1.646 177.952 176.300 0.011 0.000 0.968 198 D CA 1.416 55.402 54.000 -0.024 0.000 0.882 198 D CB -0.284 40.454 40.800 -0.104 0.000 0.918 198 D HN 0.411 nan 8.370 nan 0.000 0.503 199 S N -0.490 115.207 115.700 -0.005 0.000 2.528 199 S HA 0.259 4.683 4.470 -0.076 0.000 0.219 199 S C 1.101 175.700 174.600 -0.000 0.000 0.985 199 S CA -0.204 57.993 58.200 -0.005 0.000 0.914 199 S CB 0.155 63.346 63.200 -0.014 0.000 0.776 199 S HN 0.192 nan 8.310 nan 0.000 0.526 200 A N 1.938 124.766 122.820 0.014 0.000 2.462 200 A HA 0.420 4.695 4.320 -0.076 0.000 0.243 200 A C -0.084 177.508 177.584 0.014 0.000 1.076 200 A CA -0.253 51.797 52.037 0.021 0.000 0.773 200 A CB 0.014 19.039 19.000 0.042 0.000 1.010 200 A HN 0.323 nan 8.150 nan 0.000 0.493 201 D N 1.244 121.655 120.400 0.018 0.000 2.359 201 D HA 0.342 4.937 4.640 -0.076 0.000 0.230 201 D C 0.986 177.332 176.300 0.078 0.000 1.118 201 D CA 0.445 54.448 54.000 0.005 0.000 0.844 201 D CB 0.782 41.591 40.800 0.016 0.000 1.059 201 D HN 0.458 nan 8.370 nan 0.000 0.493 202 T N -0.249 114.311 114.554 0.011 0.000 3.129 202 T HA 0.174 4.479 4.350 -0.076 0.000 0.267 202 T C 0.561 175.157 174.700 -0.173 0.000 1.018 202 T CA -0.322 61.833 62.100 0.091 0.000 0.903 202 T CB -0.335 68.632 68.868 0.164 0.000 1.067 202 T HN 0.337 nan 8.240 nan 0.000 0.549 203 T N -1.129 113.186 114.554 -0.397 0.000 2.824 203 T HA 0.753 5.058 4.350 -0.076 0.000 0.280 203 T C 1.317 175.449 174.700 -0.948 0.000 0.995 203 T CA -0.327 61.411 62.100 -0.602 0.000 1.009 203 T CB 1.718 70.335 68.868 -0.418 0.000 0.955 203 T HN 0.106 nan 8.240 nan 0.000 0.452 204 A N 2.805 125.053 122.820 -0.953 0.000 2.119 204 A HA 0.229 4.504 4.320 -0.076 0.000 0.216 204 A C 1.592 178.998 177.584 -0.297 0.000 1.152 204 A CA 0.849 52.423 52.037 -0.772 0.000 0.708 204 A CB -1.032 17.742 19.000 -0.377 0.000 0.805 204 A HN 1.075 nan 8.150 nan 0.000 0.460 205 T N -2.600 111.810 114.554 -0.239 0.000 2.770 205 T HA 0.297 4.602 4.350 -0.076 0.000 0.281 205 T C 1.150 175.782 174.700 -0.113 0.000 0.981 205 T CA 0.273 62.300 62.100 -0.121 0.000 0.955 205 T CB 0.857 69.677 68.868 -0.079 0.000 1.060 205 T HN 0.512 nan 8.240 nan 0.000 0.531 206 S N -0.808 114.851 115.700 -0.067 0.000 2.607 206 S HA 0.080 4.504 4.470 -0.076 0.000 0.224 206 S C 0.998 175.558 174.600 -0.066 0.000 0.969 206 S CA 0.020 58.186 58.200 -0.057 0.000 0.927 206 S CB -1.460 61.719 63.200 -0.034 0.000 0.772 206 S HN 1.087 nan 8.310 nan 0.000 0.533 207 T N 0.724 115.227 114.554 -0.086 0.000 2.904 207 T HA 0.377 4.682 4.350 -0.076 0.000 0.290 207 T C -0.344 174.272 174.700 -0.140 0.000 1.018 207 T CA -0.805 61.234 62.100 -0.101 0.000 1.075 207 T CB 0.797 69.602 68.868 -0.105 0.000 0.986 207 T HN 0.206 nan 8.240 nan 0.000 0.523 208 N N 1.198 119.818 118.700 -0.133 0.000 2.609 208 N HA 0.388 5.083 4.740 -0.076 0.000 0.234 208 N C -1.682 173.718 175.510 -0.184 0.000 1.001 208 N CA -0.638 52.333 53.050 -0.131 0.000 0.926 208 N CB -0.210 38.230 38.487 -0.079 0.000 1.130 208 N HN 0.753 nan 8.380 nan 0.000 0.510 209 c N 1.981 120.408 118.600 -0.288 0.000 2.686 209 c HA 0.698 5.223 4.570 -0.076 0.000 0.318 209 c C 0.450 174.360 174.090 -0.301 0.000 1.160 209 c CA -1.200 54.874 56.329 -0.425 0.000 1.396 209 c CB 0.871 42.714 42.510 -1.112 0.000 1.924 209 c HN 0.768 nan 8.230 nan 0.000 0.471 210 A N 1.944 124.714 122.820 -0.084 0.000 3.091 210 A HA 0.384 4.658 4.320 -0.076 0.000 0.264 210 A C 0.455 178.187 177.584 0.247 0.000 1.673 210 A CA 0.051 52.136 52.037 0.080 0.000 1.362 210 A CB -0.449 18.632 19.000 0.134 0.000 1.137 210 A HN 0.884 nan 8.150 nan 0.000 0.617 211 Y N 0.456 120.884 120.300 0.213 0.000 2.242 211 Y HA -0.074 4.424 4.550 -0.087 0.000 0.291 211 Y C 0.423 176.480 175.900 0.261 0.000 1.137 211 Y CA 0.388 58.662 58.100 0.289 0.000 1.181 211 Y CB -0.325 38.342 38.460 0.345 0.000 0.989 211 Y HN 0.526 nan 8.280 nan 0.000 0.527 212 D N 0.373 120.986 120.400 0.355 0.000 2.177 212 D HA 0.432 5.027 4.640 -0.076 0.000 0.247 212 D C -0.094 176.196 176.300 -0.016 0.000 1.063 212 D CA -0.330 53.757 54.000 0.145 0.000 0.867 212 D CB 1.031 41.946 40.800 0.192 0.000 1.168 212 D HN -0.173 nan 8.370 nan 0.000 0.445 213 R N 1.514 121.823 120.500 -0.319 0.000 2.774 213 R HA 0.631 4.925 4.340 -0.076 0.000 0.272 213 R C -1.111 174.892 176.300 -0.494 0.000 1.000 213 R CA -0.795 55.072 56.100 -0.389 0.000 0.906 213 R CB 1.532 31.529 30.300 -0.505 0.000 1.227 213 R HN 0.474 nan 8.270 nan 0.000 0.468 214 I N 1.213 121.578 120.570 -0.341 0.000 2.478 214 I HA 0.388 4.512 4.170 -0.076 0.000 0.287 214 I C -0.715 175.205 176.117 -0.328 0.000 1.042 214 I CA -0.966 60.166 61.300 -0.281 0.000 1.067 214 I CB 2.367 40.273 38.000 -0.158 0.000 1.233 214 I HN 0.040 nan 8.210 nan 0.000 0.431 215 V N 6.550 126.254 119.914 -0.350 0.000 2.588 215 V HA 0.565 4.640 4.120 -0.076 0.000 0.304 215 V C -0.309 175.704 176.094 -0.135 0.000 1.042 215 V CA -0.745 61.294 62.300 -0.435 0.000 0.877 215 V CB 2.348 33.727 31.823 -0.741 0.000 0.996 215 V HN 0.502 nan 8.190 nan 0.000 0.425 216 V N 1.597 121.484 119.914 -0.046 0.000 2.680 216 V HA 1.060 5.134 4.120 -0.076 0.000 0.309 216 V C -0.140 175.987 176.094 0.054 0.000 1.052 216 V CA -0.692 61.619 62.300 0.019 0.000 0.908 216 V CB 1.553 33.358 31.823 -0.031 0.000 1.001 216 V HN 1.142 nan 8.190 nan 0.000 0.431 217 A N 2.387 125.230 122.820 0.040 0.000 2.380 217 A HA 1.062 5.336 4.320 -0.076 0.000 0.315 217 A C 0.331 177.922 177.584 0.012 0.000 1.101 217 A CA -0.463 51.511 52.037 -0.106 0.000 0.771 217 A CB 1.370 20.152 19.000 -0.363 0.000 1.287 217 A HN 2.889 nan 8.150 nan 0.000 0.436 218 G N 0.112 108.906 108.800 -0.010 0.000 3.355 218 G HA2 0.232 4.147 3.960 -0.076 0.000 0.686 218 G HA3 0.232 4.147 3.960 -0.076 0.000 0.686 218 G C 0.568 175.476 174.900 0.014 0.000 1.097 218 G CA 0.481 45.608 45.100 0.044 0.000 0.881 218 G HN 2.138 nan 8.290 nan 0.000 0.550 219 S N 1.796 117.504 115.700 0.013 0.000 2.383 219 S HA -0.130 4.295 4.470 -0.076 0.000 0.229 219 S C 2.330 176.932 174.600 0.003 0.000 1.030 219 S CA 1.948 60.150 58.200 0.004 0.000 1.002 219 S CB -0.139 63.066 63.200 0.007 0.000 0.829 219 S HN 1.360 nan 8.310 nan 0.000 0.467 220 L N 1.162 122.394 121.223 0.014 0.000 2.005 220 L HA 0.158 4.453 4.340 -0.076 0.000 0.207 220 L C 2.399 179.261 176.870 -0.014 0.000 1.072 220 L CA 1.662 56.507 54.840 0.009 0.000 0.744 220 L CB -1.381 40.696 42.059 0.029 0.000 0.895 220 L HN 0.465 nan 8.230 nan 0.000 0.433 221 L N -0.373 120.841 121.223 -0.015 0.000 2.012 221 L HA -0.255 4.039 4.340 -0.076 0.000 0.210 221 L C 2.479 179.301 176.870 -0.081 0.000 1.073 221 L CA 1.832 56.625 54.840 -0.079 0.000 0.748 221 L CB -0.780 41.233 42.059 -0.076 0.000 0.891 221 L HN 0.431 nan 8.230 nan 0.000 0.431 222 Q N -0.772 119.002 119.800 -0.044 0.000 2.170 222 Q HA -0.175 4.119 4.340 -0.076 0.000 0.203 222 Q C 2.246 178.224 176.000 -0.037 0.000 0.976 222 Q CA 1.827 57.607 55.803 -0.038 0.000 0.858 222 Q CB -0.283 28.444 28.738 -0.020 0.000 0.907 222 Q HN 0.788 nan 8.270 nan 0.000 0.433 223 S N -0.750 114.931 115.700 -0.031 0.000 2.461 223 S HA -0.000 4.424 4.470 -0.076 0.000 0.228 223 S C 1.824 176.403 174.600 -0.036 0.000 1.005 223 S CA 0.850 59.034 58.200 -0.026 0.000 0.942 223 S CB 0.088 63.279 63.200 -0.015 0.000 0.776 223 S HN 0.113 nan 8.310 nan 0.000 0.514 224 S N 1.052 116.719 115.700 -0.056 0.000 2.496 224 S HA 0.215 4.640 4.470 -0.076 0.000 0.224 224 S C 0.542 175.095 174.600 -0.079 0.000 0.996 224 S CA -0.007 58.151 58.200 -0.070 0.000 0.927 224 S CB -0.208 62.931 63.200 -0.102 0.000 0.774 224 S HN 0.418 nan 8.310 nan 0.000 0.524 225 V N 3.290 123.158 119.914 -0.078 0.000 2.540 225 V HA 0.040 4.114 4.120 -0.076 0.000 0.297 225 V C 0.353 176.419 176.094 -0.046 0.000 1.024 225 V CA -0.212 62.047 62.300 -0.070 0.000 1.105 225 V CB 0.525 32.312 31.823 -0.061 0.000 0.938 225 V HN 0.104 nan 8.190 nan 0.000 0.482 226 V N 8.818 128.707 119.914 -0.042 0.000 2.446 226 V HA 0.146 4.220 4.120 -0.076 0.000 0.276 226 V C -1.891 174.190 176.094 -0.021 0.000 1.030 226 V CA -1.242 61.041 62.300 -0.028 0.000 1.033 226 V CB 0.733 32.541 31.823 -0.025 0.000 0.993 226 V HN 0.807 nan 8.190 nan 0.000 0.477 227 P HA 0.280 nan 4.420 nan 0.000 0.271 227 P C 0.977 178.271 177.300 -0.009 0.000 1.216 227 P CA 0.914 64.007 63.100 -0.011 0.000 0.776 227 P CB 0.801 32.495 31.700 -0.009 0.000 0.881 228 G N 2.078 110.875 108.800 -0.006 0.000 2.179 228 G HA2 -0.313 3.601 3.960 -0.076 0.000 0.260 228 G HA3 -0.313 3.601 3.960 -0.076 0.000 0.260 228 G C 1.096 175.995 174.900 -0.002 0.000 0.977 228 G CA 0.634 45.732 45.100 -0.004 0.000 0.641 228 G HN 0.644 nan 8.290 nan 0.000 0.533 229 S N -0.485 115.212 115.700 -0.005 0.000 2.501 229 S HA 0.633 5.057 4.470 -0.076 0.000 0.220 229 S C 1.309 175.910 174.600 0.003 0.000 0.997 229 S CA 1.249 59.448 58.200 -0.002 0.000 0.919 229 S CB 0.326 63.521 63.200 -0.008 0.000 0.778 229 S HN 1.866 nan 8.310 nan 0.000 0.523 230 A N 1.336 124.154 122.820 -0.002 0.000 2.354 230 A HA 0.801 5.075 4.320 -0.076 0.000 0.281 230 A C 0.242 177.832 177.584 0.010 0.000 1.174 230 A CA 0.045 52.081 52.037 -0.002 0.000 0.828 230 A CB -0.071 18.923 19.000 -0.010 0.000 1.099 230 A HN 1.230 nan 8.150 nan 0.000 0.516 231 A N 4.001 126.834 122.820 0.021 0.000 2.597 231 A HA 0.816 5.090 4.320 -0.076 0.000 0.292 231 A C -3.272 174.345 177.584 0.056 0.000 1.057 231 A CA -1.236 50.820 52.037 0.032 0.000 0.674 231 A CB 0.925 19.942 19.000 0.027 0.000 1.278 231 A HN 0.555 nan 8.150 nan 0.000 0.416 232 P HA 0.373 nan 4.420 nan 0.000 0.271 232 P C -0.934 176.405 177.300 0.064 0.000 1.218 232 P CA 0.118 63.275 63.100 0.095 0.000 0.780 232 P CB 0.307 32.083 31.700 0.127 0.000 0.901 233 F N 2.665 122.561 119.950 -0.090 0.000 2.332 233 F HA 0.255 4.736 4.527 -0.077 0.000 0.368 233 F C -0.054 175.489 175.800 -0.428 0.000 1.110 233 F CA -1.226 56.671 58.000 -0.172 0.000 1.087 233 F CB 0.279 39.255 39.000 -0.040 0.000 1.235 233 F HN 0.105 nan 8.300 nan 0.000 0.470 234 D N 6.674 126.383 120.400 -1.151 0.000 2.435 234 D HA 0.013 4.608 4.640 -0.076 0.000 0.230 234 D C 0.881 176.285 176.300 -1.494 0.000 1.215 234 D CA -0.343 52.653 54.000 -1.675 0.000 0.947 234 D CB -0.143 39.953 40.800 -1.174 0.000 1.048 234 D HN 0.457 nan 8.370 nan 0.000 0.512 235 F N 2.014 121.240 119.950 -1.207 0.000 2.502 235 F HA 0.014 4.495 4.527 -0.077 0.000 0.298 235 F C 2.056 177.463 175.800 -0.654 0.000 1.111 235 F CA 0.165 57.483 58.000 -1.136 0.000 1.445 235 F CB -0.650 38.017 39.000 -0.555 0.000 1.081 235 F HN 0.337 nan 8.300 nan 0.000 0.558 236 Q N 1.417 120.855 119.800 -0.603 0.000 2.050 236 Q HA -0.132 4.163 4.340 -0.076 0.000 0.202 236 Q C 2.383 178.227 176.000 -0.260 0.000 0.980 236 Q CA 1.795 57.436 55.803 -0.272 0.000 0.840 236 Q CB -0.351 28.244 28.738 -0.238 0.000 0.898 236 Q HN 0.491 nan 8.270 nan 0.000 0.424 237 A N 0.782 123.373 122.820 -0.383 0.000 1.873 237 A HA -0.073 4.201 4.320 -0.076 0.000 0.215 237 A C 2.317 179.746 177.584 -0.258 0.000 1.186 237 A CA 1.609 53.475 52.037 -0.285 0.000 0.616 237 A CB -1.059 17.756 19.000 -0.308 0.000 0.823 237 A HN 0.568 nan 8.150 nan 0.000 0.442 238 A N -1.457 121.097 122.820 -0.443 0.000 1.940 238 A HA -0.099 4.176 4.320 -0.076 0.000 0.219 238 A C 1.738 179.279 177.584 -0.072 0.000 1.176 238 A CA 1.726 53.553 52.037 -0.350 0.000 0.631 238 A CB -0.624 17.971 19.000 -0.675 0.000 0.814 238 A HN 0.607 nan 8.150 nan 0.000 0.446 239 Y N -1.082 119.217 120.300 -0.001 0.000 2.507 239 Y HA 0.415 4.920 4.550 -0.075 0.000 0.254 239 Y C 1.615 177.539 175.900 0.039 0.000 1.171 239 Y CA -0.825 57.316 58.100 0.068 0.000 1.238 239 Y CB -0.641 37.878 38.460 0.099 0.000 1.148 239 Y HN 0.405 nan 8.280 nan 0.000 0.525 240 G N 1.313 110.175 108.800 0.104 0.000 2.295 240 G HA2 -0.284 3.631 3.960 -0.076 0.000 0.287 240 G HA3 -0.284 3.631 3.960 -0.076 0.000 0.287 240 G C -0.120 174.817 174.900 0.063 0.000 1.055 240 G CA 0.169 45.307 45.100 0.063 0.000 0.922 240 G HN 0.307 nan 8.290 nan 0.000 0.503 241 L N 0.408 121.657 121.223 0.043 0.000 2.399 241 L HA 0.611 4.906 4.340 -0.076 0.000 0.265 241 L C 1.461 178.346 176.870 0.025 0.000 1.089 241 L CA -0.423 54.440 54.840 0.038 0.000 0.802 241 L CB 1.226 43.296 42.059 0.018 0.000 1.180 241 L HN 0.418 nan 8.230 nan 0.000 0.454 242 S N -0.522 115.200 115.700 0.036 0.000 2.600 242 S HA 0.009 4.434 4.470 -0.076 0.000 0.265 242 S C 0.783 175.402 174.600 0.032 0.000 1.325 242 S CA -0.509 57.709 58.200 0.030 0.000 1.002 242 S CB 0.797 64.020 63.200 0.038 0.000 0.921 242 S HN 0.777 nan 8.310 nan 0.000 0.554 243 N N 0.703 119.416 118.700 0.023 0.000 2.244 243 N HA -0.160 4.535 4.740 -0.076 0.000 0.183 243 N C 1.207 176.746 175.510 0.048 0.000 1.016 243 N CA 1.379 54.444 53.050 0.025 0.000 0.866 243 N CB -0.169 38.324 38.487 0.010 0.000 0.980 243 N HN 0.704 nan 8.380 nan 0.000 0.430 244 E N 0.611 120.839 120.200 0.047 0.000 2.077 244 E HA -0.179 4.125 4.350 -0.076 0.000 0.193 244 E C 1.799 178.445 176.600 0.078 0.000 0.989 244 E CA 1.175 57.609 56.400 0.057 0.000 0.800 244 E CB -0.250 29.479 29.700 0.048 0.000 0.746 244 E HN 0.331 nan 8.360 nan 0.000 0.452 245 M N 0.447 120.094 119.600 0.079 0.000 2.132 245 M HA 0.003 4.437 4.480 -0.076 0.000 0.263 245 M C 1.994 178.371 176.300 0.129 0.000 1.065 245 M CA 1.675 57.030 55.300 0.092 0.000 1.122 245 M CB -0.378 32.267 32.600 0.075 0.000 1.365 245 M HN 0.100 nan 8.290 nan 0.000 0.411 246 A N 0.211 123.126 122.820 0.159 0.000 1.883 246 A HA -0.154 4.120 4.320 -0.076 0.000 0.217 246 A C 2.170 179.968 177.584 0.357 0.000 1.186 246 A CA 1.993 54.234 52.037 0.339 0.000 0.624 246 A CB -1.231 17.876 19.000 0.179 0.000 0.822 246 A HN 0.587 nan 8.150 nan 0.000 0.444 247 L N -0.943 120.397 121.223 0.196 0.000 2.141 247 L HA -0.144 4.151 4.340 -0.076 0.000 0.209 247 L C 3.007 179.973 176.870 0.161 0.000 1.094 247 L CA 0.784 55.724 54.840 0.166 0.000 0.763 247 L CB -0.542 41.575 42.059 0.097 0.000 0.908 247 L HN 0.451 nan 8.230 nan 0.000 0.437 248 A N 0.348 123.253 122.820 0.142 0.000 2.019 248 A HA -0.157 4.117 4.320 -0.076 0.000 0.219 248 A C 2.170 179.833 177.584 0.131 0.000 1.164 248 A CA 1.420 53.529 52.037 0.121 0.000 0.644 248 A CB -0.485 18.580 19.000 0.107 0.000 0.805 248 A HN 0.383 nan 8.150 nan 0.000 0.449 249 I N -2.160 118.506 120.570 0.161 0.000 2.235 249 I HA 0.019 4.143 4.170 -0.076 0.000 0.241 249 I C 1.165 177.376 176.117 0.157 0.000 1.085 249 I CA 1.109 62.481 61.300 0.120 0.000 1.378 249 I CB 0.015 38.001 38.000 -0.023 0.000 1.076 249 I HN 0.326 nan 8.210 nan 0.000 0.415 250 S N -0.452 115.433 115.700 0.309 0.000 2.587 250 S HA 0.133 4.558 4.470 -0.076 0.000 0.269 250 S C -0.908 173.897 174.600 0.342 0.000 1.154 250 S CA -0.614 57.777 58.200 0.318 0.000 0.824 250 S CB 1.218 64.643 63.200 0.376 0.000 1.118 250 S HN 0.355 nan 8.310 nan 0.000 0.462 251 D N 0.561 121.119 120.400 0.263 0.000 2.340 251 D HA 0.123 4.717 4.640 -0.076 0.000 0.220 251 D C 0.320 176.631 176.300 0.018 0.000 1.039 251 D CA 0.637 54.719 54.000 0.137 0.000 0.866 251 D CB -0.249 40.609 40.800 0.097 0.000 0.913 251 D HN 0.531 nan 8.370 nan 0.000 0.523 252 H N -0.733 118.432 119.070 0.159 0.000 2.679 252 H HA 0.255 4.763 4.556 -0.080 0.000 0.367 252 H C -0.595 174.918 175.328 0.308 0.000 1.162 252 H CA -0.782 55.338 56.048 0.119 0.000 1.181 252 H CB 1.289 31.189 29.762 0.230 0.000 1.693 252 H HN -0.112 nan 8.280 nan 0.000 0.538 253 Y N 0.596 121.105 120.300 0.349 0.000 2.307 253 Y HA 0.197 4.703 4.550 -0.074 0.000 0.324 253 Y C -1.934 174.093 175.900 0.213 0.000 1.238 253 Y CA -2.960 55.282 58.100 0.236 0.000 1.280 253 Y CB -0.225 38.213 38.460 -0.037 0.000 1.248 253 Y HN 0.398 nan 8.280 nan 0.000 0.508 254 P HA 0.079 nan 4.420 nan 0.000 0.269 254 P C -0.948 176.415 177.300 0.105 0.000 1.215 254 P CA -0.167 62.918 63.100 -0.025 0.000 0.780 254 P CB 0.495 32.052 31.700 -0.239 0.000 0.898 255 V N -0.446 119.492 119.914 0.041 0.000 2.513 255 V HA 0.719 4.793 4.120 -0.076 0.000 0.299 255 V C -0.168 175.884 176.094 -0.070 0.000 1.035 255 V CA -0.792 61.520 62.300 0.020 0.000 0.889 255 V CB 1.454 33.283 31.823 0.010 0.000 0.988 255 V HN 0.686 nan 8.190 nan 0.000 0.440 256 E N 3.021 123.198 120.200 -0.038 0.000 2.410 256 E HA 0.887 5.191 4.350 -0.076 0.000 0.269 256 E C -1.701 174.880 176.600 -0.031 0.000 0.937 256 E CA -1.088 55.266 56.400 -0.075 0.000 0.793 256 E CB 2.811 32.531 29.700 0.033 0.000 1.314 256 E HN 0.782 nan 8.360 nan 0.000 0.447 257 V N 0.156 120.051 119.914 -0.031 0.000 3.147 257 V HA 0.464 4.539 4.120 -0.076 0.000 0.299 257 V C -1.634 174.448 176.094 -0.020 0.000 1.302 257 V CA -0.286 61.997 62.300 -0.030 0.000 1.015 257 V CB 2.622 34.409 31.823 -0.060 0.000 1.086 257 V HN 0.919 nan 8.190 nan 0.000 0.437 258 T N 6.270 120.810 114.554 -0.025 0.000 2.823 258 T HA 0.689 4.994 4.350 -0.076 0.000 0.279 258 T C -0.599 174.065 174.700 -0.060 0.000 0.998 258 T CA -0.336 61.748 62.100 -0.028 0.000 0.994 258 T CB 1.198 70.057 68.868 -0.015 0.000 0.960 258 T HN 0.582 nan 8.240 nan 0.000 0.448 259 L N 2.800 123.976 121.223 -0.078 0.000 2.334 259 L HA 0.760 5.054 4.340 -0.076 0.000 0.272 259 L C 0.786 177.614 176.870 -0.070 0.000 1.020 259 L CA -0.956 53.824 54.840 -0.100 0.000 0.812 259 L CB 1.845 43.804 42.059 -0.167 0.000 1.264 259 L HN 0.769 nan 8.230 nan 0.000 0.439 260 T N 0.000 114.517 114.554 -0.062 0.000 3.816 260 T HA 0.000 4.305 4.350 -0.076 0.000 0.228 260 T CA 0.000 62.073 62.100 -0.046 0.000 1.349 260 T CB 0.000 68.848 68.868 -0.033 0.000 0.612 260 T HN 0.000 nan 8.240 nan 0.000 0.658