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 1ikj_1_A DATA FIRST_RESID 1 DATA SEQUENCE AcTKNAIAQT GFNKDKYFNG DVWYVTDYLD LEPDDVPKRY cAALAAGTAS DATA SEQUENCE GKLKEALYHY DPKTQDTFYD VSELQVESLG KYTANFKKVD KNGNVKVAVT DATA SEQUENCE AGNYYTFTVM YADDSSALIH TcLHKGNKDL GDLYAVLNRN KDAAAGDKVK DATA SEQUENCE SAVSAATLEF SKFISTKENN cAYDNDSLKS LLTK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.566 177.584 -0.031 0.000 1.274 1 A CA 0.000 52.021 52.037 -0.027 0.000 0.836 1 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 2 c N 1.598 120.188 118.600 -0.017 0.000 2.370 2 c HA 0.777 5.347 4.570 0.001 0.000 0.354 2 c C 1.758 175.876 174.090 0.047 0.000 1.218 2 c CA 0.510 56.847 56.329 0.013 0.000 2.154 2 c CB 1.007 43.534 42.510 0.028 0.000 2.391 2 c HN 1.132 nan 8.230 nan 0.000 0.540 3 T N -1.930 112.659 114.554 0.058 0.000 3.058 3 T HA 0.201 4.551 4.350 0.001 0.000 0.278 3 T C 0.048 174.773 174.700 0.042 0.000 0.974 3 T CA -0.058 62.071 62.100 0.049 0.000 0.893 3 T CB 0.088 68.982 68.868 0.044 0.000 1.138 3 T HN 0.514 nan 8.240 nan 0.000 0.529 4 K N 2.861 123.284 120.400 0.038 0.000 2.244 4 K HA 0.468 4.788 4.320 0.001 0.000 0.260 4 K C -1.085 175.430 176.600 -0.142 0.000 0.951 4 K CA -0.620 55.643 56.287 -0.039 0.000 0.826 4 K CB 1.618 34.098 32.500 -0.034 0.000 1.108 4 K HN 0.103 nan 8.250 nan 0.000 0.433 5 N N 1.851 120.487 118.700 -0.106 0.000 2.645 5 N HA 0.168 4.908 4.740 0.001 0.000 0.233 5 N C -0.956 174.458 175.510 -0.160 0.000 1.058 5 N CA -0.284 52.694 53.050 -0.120 0.000 0.942 5 N CB 0.485 38.940 38.487 -0.053 0.000 1.210 5 N HN 0.600 nan 8.380 nan 0.000 0.512 6 A N 3.931 126.568 122.820 -0.306 0.000 2.477 6 A HA 0.316 4.636 4.320 0.001 0.000 0.246 6 A C 0.201 177.711 177.584 -0.124 0.000 1.078 6 A CA -0.204 51.690 52.037 -0.237 0.000 0.770 6 A CB 0.097 18.875 19.000 -0.369 0.000 1.011 6 A HN 0.612 nan 8.150 nan 0.000 0.494 7 I N 1.959 122.487 120.570 -0.069 0.000 2.331 7 I HA 0.373 4.544 4.170 0.001 0.000 0.292 7 I C 0.990 177.068 176.117 -0.064 0.000 0.998 7 I CA -0.246 61.021 61.300 -0.056 0.000 1.267 7 I CB 0.632 38.615 38.000 -0.028 0.000 1.386 7 I HN 0.743 nan 8.210 nan 0.000 0.476 8 A N 6.173 128.939 122.820 -0.090 0.000 2.386 8 A HA 0.129 4.450 4.320 0.001 0.000 0.248 8 A C 0.484 178.034 177.584 -0.057 0.000 1.082 8 A CA -0.292 51.666 52.037 -0.131 0.000 0.789 8 A CB 0.178 19.073 19.000 -0.175 0.000 1.025 8 A HN 0.794 nan 8.150 nan 0.000 0.490 9 Q N 0.887 120.655 119.800 -0.053 0.000 2.263 9 Q HA 0.053 4.393 4.340 0.001 0.000 0.289 9 Q C -0.350 175.711 176.000 0.103 0.000 1.061 9 Q CA 0.352 56.191 55.803 0.059 0.000 0.927 9 Q CB 0.184 28.991 28.738 0.116 0.000 1.154 9 Q HN 0.716 nan 8.270 nan 0.000 0.378 10 T N 3.579 118.188 114.554 0.091 0.000 2.871 10 T HA 0.207 4.557 4.350 0.001 0.000 0.296 10 T C 0.920 175.691 174.700 0.118 0.000 0.998 10 T CA 0.876 63.029 62.100 0.088 0.000 1.162 10 T CB 0.267 69.175 68.868 0.066 0.000 0.947 10 T HN 0.949 nan 8.240 nan 0.000 0.536 11 G N 3.083 111.956 108.800 0.121 0.000 2.143 11 G HA2 -0.261 3.699 3.960 0.001 0.000 0.248 11 G HA3 -0.261 3.699 3.960 0.001 0.000 0.248 11 G C 0.087 175.077 174.900 0.151 0.000 0.991 11 G CA -0.211 44.957 45.100 0.114 0.000 0.689 11 G HN 0.793 nan 8.290 nan 0.000 0.522 12 F N 1.569 121.548 119.950 0.048 0.000 2.623 12 F HA 0.342 4.870 4.527 0.001 0.000 0.383 12 F C 0.480 176.336 175.800 0.094 0.000 1.077 12 F CA -0.577 57.456 58.000 0.056 0.000 1.268 12 F CB 0.561 39.595 39.000 0.056 0.000 1.053 12 F HN 0.118 nan 8.300 nan 0.000 0.571 13 N N 6.373 124.726 118.700 -0.578 0.000 2.678 13 N HA 0.056 4.797 4.740 0.001 0.000 0.231 13 N C 0.802 175.870 175.510 -0.736 0.000 1.038 13 N CA -0.253 52.521 53.050 -0.461 0.000 0.932 13 N CB 0.631 39.008 38.487 -0.183 0.000 1.176 13 N HN 0.838 nan 8.380 nan 0.000 0.511 14 K N 1.897 121.954 120.400 -0.573 0.000 2.097 14 K HA -0.086 4.234 4.320 0.001 0.000 0.205 14 K C 0.161 176.854 176.600 0.155 0.000 1.050 14 K CA 1.051 57.233 56.287 -0.175 0.000 0.938 14 K CB 0.179 32.802 32.500 0.206 0.000 0.718 14 K HN 0.147 nan 8.250 nan 0.000 0.442 15 D N 1.413 121.848 120.400 0.059 0.000 2.178 15 D HA -0.067 4.574 4.640 0.001 0.000 0.202 15 D C 1.717 178.074 176.300 0.094 0.000 0.974 15 D CA 1.086 55.147 54.000 0.101 0.000 0.841 15 D CB 0.048 40.877 40.800 0.048 0.000 0.953 15 D HN 0.310 nan 8.370 nan 0.000 0.478 16 K N -0.483 119.943 120.400 0.043 0.000 2.057 16 K HA -0.140 4.181 4.320 0.001 0.000 0.206 16 K C 2.127 178.795 176.600 0.114 0.000 1.050 16 K CA 0.641 56.958 56.287 0.049 0.000 0.935 16 K CB -0.194 32.324 32.500 0.030 0.000 0.715 16 K HN 0.182 nan 8.250 nan 0.000 0.439 17 Y N 0.441 120.768 120.300 0.045 0.000 2.133 17 Y HA -0.138 4.413 4.550 0.002 0.000 0.287 17 Y C 0.721 176.656 175.900 0.059 0.000 1.134 17 Y CA 1.348 59.529 58.100 0.135 0.000 1.133 17 Y CB 0.068 38.578 38.460 0.085 0.000 0.987 17 Y HN -0.138 nan 8.280 nan 0.000 0.502 18 F N 2.087 122.211 119.950 0.289 0.000 2.752 18 F HA 0.155 4.682 4.527 0.000 0.000 0.332 18 F C 0.780 176.610 175.800 0.050 0.000 1.188 18 F CA -0.402 57.697 58.000 0.165 0.000 1.296 18 F CB -0.567 38.541 39.000 0.182 0.000 1.526 18 F HN 0.247 nan 8.300 nan 0.000 0.576 19 N N -0.214 118.536 118.700 0.083 0.000 2.236 19 N HA 0.179 4.920 4.740 0.001 0.000 0.196 19 N C 1.447 176.945 175.510 -0.020 0.000 1.114 19 N CA 0.609 53.671 53.050 0.019 0.000 0.859 19 N CB 0.535 38.999 38.487 -0.039 0.000 0.982 19 N HN 0.438 nan 8.380 nan 0.000 0.493 20 G N -0.309 108.482 108.800 -0.015 0.000 2.176 20 G HA2 -0.268 3.693 3.960 0.001 0.000 0.232 20 G HA3 -0.268 3.693 3.960 0.001 0.000 0.232 20 G C -0.330 174.510 174.900 -0.100 0.000 0.986 20 G CA 0.282 45.362 45.100 -0.032 0.000 0.643 20 G HN 0.597 nan 8.290 nan 0.000 0.522 21 D N -0.409 119.878 120.400 -0.188 0.000 2.466 21 D HA 0.609 5.250 4.640 0.001 0.000 0.262 21 D C 0.648 176.731 176.300 -0.361 0.000 1.177 21 D CA -0.330 53.503 54.000 -0.278 0.000 1.035 21 D CB 1.501 42.090 40.800 -0.352 0.000 1.105 21 D HN 0.200 nan 8.370 nan 0.000 0.551 22 V N 1.092 120.745 119.914 -0.434 0.000 2.539 22 V HA 0.361 4.482 4.120 0.001 0.000 0.292 22 V C -0.646 175.032 176.094 -0.694 0.000 1.045 22 V CA -0.458 61.545 62.300 -0.496 0.000 0.945 22 V CB 1.195 32.712 31.823 -0.510 0.000 0.993 22 V HN 0.457 nan 8.190 nan 0.000 0.464 23 W N 3.092 124.098 121.300 -0.489 0.000 2.656 23 W HA 0.627 5.288 4.660 0.002 0.000 0.327 23 W C -0.941 175.283 176.519 -0.490 0.000 1.041 23 W CA -0.524 56.590 57.345 -0.385 0.000 1.229 23 W CB 1.385 30.720 29.460 -0.208 0.000 1.397 23 W HN 0.451 nan 8.180 nan 0.000 0.479 24 Y N 1.876 122.252 120.300 0.126 0.000 2.342 24 Y HA 0.436 4.987 4.550 0.001 0.000 0.334 24 Y C 0.398 176.365 175.900 0.112 0.000 1.067 24 Y CA -1.226 56.857 58.100 -0.028 0.000 1.128 24 Y CB 0.723 39.071 38.460 -0.188 0.000 1.200 24 Y HN -0.026 nan 8.280 nan 0.000 0.464 25 V N 3.179 123.244 119.914 0.253 0.000 2.439 25 V HA 0.016 4.137 4.120 0.001 0.000 0.271 25 V C 0.888 177.162 176.094 0.301 0.000 1.040 25 V CA 0.615 63.071 62.300 0.261 0.000 1.002 25 V CB 0.499 32.450 31.823 0.214 0.000 1.000 25 V HN 1.088 nan 8.190 nan 0.000 0.477 26 T N 0.342 115.075 114.554 0.297 0.000 3.040 26 T HA 0.206 4.556 4.350 0.001 0.000 0.252 26 T C 0.172 175.053 174.700 0.302 0.000 1.064 26 T CA 0.099 62.365 62.100 0.277 0.000 1.110 26 T CB 0.170 69.180 68.868 0.237 0.000 0.921 26 T HN 0.635 nan 8.240 nan 0.000 0.480 27 D N 0.042 120.658 120.400 0.359 0.000 2.736 27 D HA 0.558 5.198 4.640 0.001 0.000 0.223 27 D C -1.558 175.051 176.300 0.515 0.000 1.231 27 D CA -0.835 53.382 54.000 0.362 0.000 0.818 27 D CB 1.685 42.706 40.800 0.368 0.000 1.587 27 D HN 0.476 nan 8.370 nan 0.000 0.463 28 Y N -0.071 120.410 120.300 0.303 0.000 2.615 28 Y HA 0.831 5.381 4.550 0.000 0.000 0.341 28 Y C -2.062 173.690 175.900 -0.247 0.000 1.089 28 Y CA -1.519 56.661 58.100 0.134 0.000 1.049 28 Y CB 1.279 39.766 38.460 0.046 0.000 1.296 28 Y HN 0.382 nan 8.280 nan 0.000 0.470 29 L N 2.910 123.931 121.223 -0.337 0.000 2.482 29 L HA 0.486 4.827 4.340 0.001 0.000 0.269 29 L C -1.801 174.995 176.870 -0.123 0.000 0.967 29 L CA -0.267 54.259 54.840 -0.524 0.000 0.851 29 L CB 1.642 42.957 42.059 -1.241 0.000 1.242 29 L HN 0.865 nan 8.230 nan 0.000 0.404 30 D N 4.319 124.696 120.400 -0.039 0.000 2.233 30 D HA 0.287 4.928 4.640 0.001 0.000 0.240 30 D C 0.897 177.176 176.300 -0.035 0.000 1.074 30 D CA -0.278 53.702 54.000 -0.033 0.000 0.838 30 D CB 1.776 42.558 40.800 -0.029 0.000 1.124 30 D HN 0.674 nan 8.370 nan 0.000 0.475 31 L N 2.299 123.513 121.223 -0.014 0.000 2.465 31 L HA 0.023 4.363 4.340 0.001 0.000 0.224 31 L C 0.636 177.497 176.870 -0.014 0.000 1.145 31 L CA 0.797 55.642 54.840 0.008 0.000 0.834 31 L CB 0.006 42.100 42.059 0.059 0.000 0.944 31 L HN 0.311 nan 8.230 nan 0.000 0.451 32 E N 0.717 120.898 120.200 -0.031 0.000 2.400 32 E HA 0.125 4.476 4.350 0.001 0.000 0.232 32 E C -1.627 174.950 176.600 -0.038 0.000 0.988 32 E CA -1.661 54.718 56.400 -0.035 0.000 0.823 32 E CB 0.957 30.630 29.700 -0.045 0.000 1.246 32 E HN 0.056 nan 8.360 nan 0.000 0.441 33 P HA -0.154 nan 4.420 nan 0.000 0.221 33 P C 0.315 177.603 177.300 -0.020 0.000 1.145 33 P CA 0.988 64.074 63.100 -0.023 0.000 0.795 33 P CB 0.385 32.068 31.700 -0.028 0.000 0.775 34 D N -0.511 119.874 120.400 -0.026 0.000 2.363 34 D HA -0.061 4.580 4.640 0.001 0.000 0.226 34 D C 1.145 177.421 176.300 -0.041 0.000 1.020 34 D CA 0.548 54.532 54.000 -0.026 0.000 0.892 34 D CB -0.503 40.283 40.800 -0.023 0.000 0.900 34 D HN 0.109 nan 8.370 nan 0.000 0.531 35 D N -0.122 120.245 120.400 -0.055 0.000 2.269 35 D HA -0.052 4.588 4.640 0.001 0.000 0.208 35 D C 0.867 177.104 176.300 -0.106 0.000 0.963 35 D CA 0.539 54.491 54.000 -0.080 0.000 0.864 35 D CB 0.518 41.261 40.800 -0.096 0.000 0.936 35 D HN 0.173 nan 8.370 nan 0.000 0.505 36 V N -3.011 116.840 119.914 -0.104 0.000 3.007 36 V HA 0.634 4.754 4.120 0.001 0.000 0.311 36 V C -2.798 173.245 176.094 -0.084 0.000 1.120 36 V CA -2.241 59.958 62.300 -0.169 0.000 0.980 36 V CB 1.806 33.451 31.823 -0.297 0.000 1.033 36 V HN -0.318 nan 8.190 nan 0.000 0.429 37 P HA 0.357 nan 4.420 nan 0.000 0.270 37 P C -0.041 177.337 177.300 0.129 0.000 1.223 37 P CA -0.236 62.894 63.100 0.051 0.000 0.785 37 P CB 0.503 32.291 31.700 0.146 0.000 0.923 38 K N 0.433 120.914 120.400 0.135 0.000 2.459 38 K HA 0.074 4.394 4.320 0.001 0.000 0.193 38 K C 0.181 176.902 176.600 0.203 0.000 1.030 38 K CA 0.624 57.006 56.287 0.159 0.000 1.026 38 K CB 0.190 32.732 32.500 0.071 0.000 0.809 38 K HN 0.230 nan 8.250 nan 0.000 0.504 39 R N 0.143 120.767 120.500 0.207 0.000 2.476 39 R HA 0.395 4.736 4.340 0.001 0.000 0.305 39 R C -1.516 174.932 176.300 0.248 0.000 0.965 39 R CA -0.790 55.425 56.100 0.193 0.000 0.867 39 R CB 0.835 31.191 30.300 0.093 0.000 1.176 39 R HN -0.034 nan 8.270 nan 0.000 0.447 40 Y N -0.104 120.242 120.300 0.077 0.000 2.662 40 Y HA 0.409 4.960 4.550 0.001 0.000 0.334 40 Y C -1.265 174.650 175.900 0.025 0.000 1.185 40 Y CA -0.567 57.517 58.100 -0.027 0.000 1.074 40 Y CB 1.808 40.164 38.460 -0.173 0.000 1.330 40 Y HN 0.630 nan 8.280 nan 0.000 0.458 41 c N 2.735 121.221 118.600 -0.190 0.000 2.698 41 c HA 1.015 5.585 4.570 0.001 0.000 0.309 41 c C -0.672 173.425 174.090 0.011 0.000 1.186 41 c CA -0.568 55.797 56.329 0.059 0.000 1.474 41 c CB 0.871 43.433 42.510 0.088 0.000 2.020 41 c HN 0.875 nan 8.230 nan 0.000 0.474 42 A N 1.439 124.375 122.820 0.194 0.000 2.574 42 A HA 1.031 5.352 4.320 0.001 0.000 0.297 42 A C -1.015 176.697 177.584 0.213 0.000 1.062 42 A CA 0.097 52.162 52.037 0.047 0.000 0.686 42 A CB 1.425 20.305 19.000 -0.200 0.000 1.285 42 A HN 2.007 nan 8.150 nan 0.000 0.403 43 A N 0.242 123.159 122.820 0.163 0.000 2.602 43 A HA 0.916 5.237 4.320 0.001 0.000 0.290 43 A C -1.302 176.310 177.584 0.047 0.000 1.114 43 A CA -0.040 52.035 52.037 0.063 0.000 0.683 43 A CB 0.992 19.966 19.000 -0.043 0.000 1.281 43 A HN 2.356 nan 8.150 nan 0.000 0.416 44 L N -2.683 118.537 121.223 -0.005 0.000 2.540 44 L HA 1.032 5.373 4.340 0.001 0.000 0.256 44 L C -0.365 176.504 176.870 -0.001 0.000 1.001 44 L CA -0.820 54.046 54.840 0.043 0.000 0.843 44 L CB 1.769 43.870 42.059 0.070 0.000 1.436 44 L HN 1.394 nan 8.230 nan 0.000 0.410 45 A N 0.922 123.756 122.820 0.024 0.000 2.337 45 A HA 1.015 5.335 4.320 0.001 0.000 0.331 45 A C -0.509 177.107 177.584 0.054 0.000 1.137 45 A CA -0.136 51.897 52.037 -0.006 0.000 0.807 45 A CB 1.608 20.595 19.000 -0.021 0.000 1.250 45 A HN 1.536 nan 8.150 nan 0.000 0.468 46 A N 0.434 123.279 122.820 0.041 0.000 2.437 46 A HA 0.862 5.182 4.320 0.001 0.000 0.293 46 A C -0.172 177.529 177.584 0.195 0.000 1.038 46 A CA 0.165 52.286 52.037 0.140 0.000 0.708 46 A CB 1.217 20.199 19.000 -0.030 0.000 1.251 46 A HN 2.415 nan 8.150 nan 0.000 0.409 47 G N -0.082 108.909 108.800 0.320 0.000 2.506 47 G HA2 0.571 4.532 3.960 0.001 0.000 0.292 47 G HA3 0.571 4.532 3.960 0.001 0.000 0.292 47 G C -1.020 173.968 174.900 0.148 0.000 1.425 47 G CA -0.344 44.893 45.100 0.228 0.000 0.788 47 G HN 0.721 nan 8.290 nan 0.000 0.490 48 T N 0.628 115.233 114.554 0.085 0.000 2.799 48 T HA 0.655 5.005 4.350 0.001 0.000 0.286 48 T C 0.113 174.826 174.700 0.020 0.000 0.973 48 T CA 0.345 62.458 62.100 0.020 0.000 1.035 48 T CB 1.360 70.231 68.868 0.005 0.000 0.932 48 T HN 1.256 nan 8.240 nan 0.000 0.469 49 A N 2.585 125.411 122.820 0.010 0.000 2.340 49 A HA 0.661 4.981 4.320 0.001 0.000 0.297 49 A C 0.646 178.232 177.584 0.004 0.000 1.195 49 A CA -0.677 51.367 52.037 0.010 0.000 0.769 49 A CB 0.689 19.698 19.000 0.015 0.000 1.163 49 A HN 0.968 nan 8.150 nan 0.000 0.472 50 S N 1.781 117.483 115.700 0.003 0.000 3.631 50 S HA -0.095 4.376 4.470 0.001 0.000 0.366 50 S C 1.531 176.130 174.600 -0.002 0.000 0.993 50 S CA 1.775 59.976 58.200 0.001 0.000 1.167 50 S CB -1.321 61.880 63.200 0.001 0.000 0.909 50 S HN 2.947 nan 8.310 nan 0.000 0.478 51 G N -0.220 108.578 108.800 -0.004 0.000 2.179 51 G HA2 -0.282 3.678 3.960 0.001 0.000 0.260 51 G HA3 -0.282 3.678 3.960 0.001 0.000 0.260 51 G C -0.180 174.709 174.900 -0.018 0.000 0.977 51 G CA 0.707 45.801 45.100 -0.009 0.000 0.641 51 G HN 0.714 nan 8.290 nan 0.000 0.533 52 K N 0.040 120.429 120.400 -0.019 0.000 2.185 52 K HA 0.619 4.939 4.320 0.001 0.000 0.269 52 K C -0.275 176.293 176.600 -0.052 0.000 0.987 52 K CA -1.122 55.148 56.287 -0.029 0.000 0.865 52 K CB 2.364 34.855 32.500 -0.015 0.000 1.090 52 K HN 0.199 nan 8.250 nan 0.000 0.450 53 L N 3.503 124.667 121.223 -0.099 0.000 2.313 53 L HA 0.182 4.523 4.340 0.001 0.000 0.282 53 L C -0.489 176.310 176.870 -0.120 0.000 1.092 53 L CA 0.633 55.358 54.840 -0.193 0.000 0.831 53 L CB 0.191 42.037 42.059 -0.356 0.000 1.159 53 L HN 0.330 nan 8.230 nan 0.000 0.442 54 K N 4.719 125.097 120.400 -0.038 0.000 2.435 54 K HA 0.568 4.889 4.320 0.001 0.000 0.251 54 K C -1.145 175.534 176.600 0.132 0.000 0.954 54 K CA -0.683 55.631 56.287 0.045 0.000 0.820 54 K CB 2.266 34.799 32.500 0.055 0.000 1.292 54 K HN 0.558 nan 8.250 nan 0.000 0.436 55 E N 0.430 120.707 120.200 0.129 0.000 2.293 55 E HA 0.606 4.957 4.350 0.001 0.000 0.270 55 E C -1.311 175.381 176.600 0.154 0.000 0.879 55 E CA -0.994 55.492 56.400 0.143 0.000 0.756 55 E CB 2.458 32.224 29.700 0.109 0.000 1.208 55 E HN 0.620 nan 8.360 nan 0.000 0.428 56 A N 3.449 126.354 122.820 0.141 0.000 2.331 56 A HA 0.672 4.993 4.320 0.001 0.000 0.320 56 A C -0.914 176.781 177.584 0.185 0.000 1.138 56 A CA -0.560 51.581 52.037 0.174 0.000 0.790 56 A CB 0.479 19.570 19.000 0.151 0.000 1.206 56 A HN 0.507 nan 8.150 nan 0.000 0.470 57 L N 1.553 122.915 121.223 0.233 0.000 2.330 57 L HA 0.611 4.951 4.340 0.001 0.000 0.271 57 L C -0.915 176.108 176.870 0.255 0.000 1.013 57 L CA -0.878 54.078 54.840 0.193 0.000 0.816 57 L CB 1.830 43.983 42.059 0.158 0.000 1.287 57 L HN 0.780 nan 8.230 nan 0.000 0.435 58 Y N 0.799 121.071 120.300 -0.047 0.000 2.421 58 Y HA 0.525 5.076 4.550 0.001 0.000 0.339 58 Y C -1.184 174.524 175.900 -0.319 0.000 0.996 58 Y CA -0.694 57.232 58.100 -0.291 0.000 1.046 58 Y CB 1.319 39.629 38.460 -0.250 0.000 1.226 58 Y HN 0.511 nan 8.280 nan 0.000 0.445 59 H N 4.914 123.284 119.070 -1.167 0.000 2.538 59 H HA 0.510 5.066 4.556 0.001 0.000 0.353 59 H C -1.943 172.595 175.328 -1.317 0.000 1.109 59 H CA -0.731 54.658 56.048 -1.100 0.000 1.192 59 H CB 1.802 30.734 29.762 -1.384 0.000 1.555 59 H HN 0.622 nan 8.280 nan 0.000 0.518 60 Y N 1.844 121.468 120.300 -1.127 0.000 2.358 60 Y HA 0.185 4.736 4.550 0.001 0.000 0.324 60 Y C -1.526 173.730 175.900 -1.072 0.000 1.123 60 Y CA -0.967 56.585 58.100 -0.914 0.000 1.067 60 Y CB 1.490 39.522 38.460 -0.713 0.000 1.230 60 Y HN 0.636 nan 8.280 nan 0.000 0.429 61 D N 8.566 128.222 120.400 -1.239 0.000 2.339 61 D HA 0.233 4.873 4.640 0.001 0.000 0.241 61 D C -1.915 173.784 176.300 -1.002 0.000 1.183 61 D CA -2.110 51.302 54.000 -0.980 0.000 0.859 61 D CB 1.980 42.541 40.800 -0.399 0.000 1.067 61 D HN 0.394 nan 8.370 nan 0.000 0.484 62 P HA -0.074 nan 4.420 nan 0.000 0.233 62 P C 0.854 178.019 177.300 -0.226 0.000 1.167 62 P CA 0.481 63.362 63.100 -0.365 0.000 0.770 62 P CB 0.719 32.378 31.700 -0.068 0.000 0.837 63 K N -0.207 120.067 120.400 -0.211 0.000 2.141 63 K HA 0.041 4.362 4.320 0.001 0.000 0.202 63 K C 2.101 178.626 176.600 -0.124 0.000 1.045 63 K CA 1.856 58.073 56.287 -0.116 0.000 0.971 63 K CB -1.111 31.350 32.500 -0.065 0.000 0.795 63 K HN 0.242 nan 8.250 nan 0.000 0.459 64 T N -1.441 113.014 114.554 -0.165 0.000 3.067 64 T HA 0.031 4.382 4.350 0.001 0.000 0.257 64 T C 0.759 175.367 174.700 -0.154 0.000 1.105 64 T CA 0.197 62.223 62.100 -0.122 0.000 1.104 64 T CB 0.150 68.967 68.868 -0.085 0.000 0.925 64 T HN 0.247 nan 8.240 nan 0.000 0.498 65 Q N 0.057 119.667 119.800 -0.316 0.000 2.374 65 Q HA -0.181 4.159 4.340 0.001 0.000 0.218 65 Q C -0.476 175.410 176.000 -0.190 0.000 0.691 65 Q CA 0.884 56.498 55.803 -0.316 0.000 1.340 65 Q CB -2.198 26.532 28.738 -0.014 0.000 1.498 65 Q HN 0.663 nan 8.270 nan 0.000 0.739 66 D N 1.112 121.409 120.400 -0.171 0.000 2.581 66 D HA 0.044 4.684 4.640 0.001 0.000 0.238 66 D C -0.621 175.653 176.300 -0.044 0.000 1.145 66 D CA 1.267 55.248 54.000 -0.031 0.000 0.866 66 D CB 0.562 41.385 40.800 0.037 0.000 1.151 66 D HN 0.037 nan 8.370 nan 0.000 0.500 67 T N 4.165 118.788 114.554 0.115 0.000 2.886 67 T HA 0.637 4.987 4.350 0.001 0.000 0.292 67 T C -0.836 173.971 174.700 0.179 0.000 1.012 67 T CA -0.676 61.460 62.100 0.060 0.000 0.982 67 T CB 0.610 69.599 68.868 0.201 0.000 1.018 67 T HN 0.319 nan 8.240 nan 0.000 0.451 68 F N 0.081 119.979 119.950 -0.086 0.000 2.665 68 F HA 0.754 5.282 4.527 0.001 0.000 0.308 68 F C -2.025 173.742 175.800 -0.055 0.000 1.112 68 F CA -1.690 56.310 58.000 0.001 0.000 0.972 68 F CB 0.847 39.839 39.000 -0.014 0.000 1.295 68 F HN 0.430 nan 8.300 nan 0.000 0.440 69 Y N 0.388 120.870 120.300 0.303 0.000 2.487 69 Y HA 0.646 5.196 4.550 0.001 0.000 0.337 69 Y C -0.784 175.283 175.900 0.277 0.000 1.076 69 Y CA -0.515 57.746 58.100 0.269 0.000 1.115 69 Y CB 2.084 40.684 38.460 0.232 0.000 1.235 69 Y HN 0.652 nan 8.280 nan 0.000 0.468 70 D N 0.310 120.959 120.400 0.415 0.000 2.645 70 D HA 0.668 5.308 4.640 0.001 0.000 0.228 70 D C -1.524 174.960 176.300 0.307 0.000 1.148 70 D CA -0.495 53.712 54.000 0.345 0.000 0.860 70 D CB 2.491 43.471 40.800 0.301 0.000 1.548 70 D HN 0.140 nan 8.370 nan 0.000 0.460 71 V N 1.125 121.207 119.914 0.280 0.000 2.604 71 V HA 0.715 4.836 4.120 0.001 0.000 0.305 71 V C -0.670 175.572 176.094 0.246 0.000 1.043 71 V CA -0.524 61.911 62.300 0.225 0.000 0.888 71 V CB 1.906 33.824 31.823 0.159 0.000 0.995 71 V HN 0.629 nan 8.190 nan 0.000 0.429 72 S N 2.791 118.621 115.700 0.218 0.000 2.547 72 S HA 0.539 5.010 4.470 0.001 0.000 0.281 72 S C -0.929 173.727 174.600 0.095 0.000 1.118 72 S CA -0.910 57.401 58.200 0.185 0.000 0.947 72 S CB 1.831 65.169 63.200 0.231 0.000 1.053 72 S HN 0.797 nan 8.310 nan 0.000 0.482 73 E N 1.593 121.824 120.200 0.053 0.000 2.200 73 E HA 0.416 4.767 4.350 0.001 0.000 0.283 73 E C -1.118 175.475 176.600 -0.013 0.000 1.015 73 E CA -0.652 55.755 56.400 0.012 0.000 0.819 73 E CB 0.616 30.320 29.700 0.007 0.000 1.081 73 E HN 0.207 nan 8.360 nan 0.000 0.397 74 L N 3.378 124.577 121.223 -0.041 0.000 2.292 74 L HA 0.183 4.523 4.340 0.001 0.000 0.284 74 L C -0.003 176.877 176.870 0.016 0.000 1.065 74 L CA -0.288 54.532 54.840 -0.034 0.000 0.806 74 L CB 0.979 42.957 42.059 -0.134 0.000 1.175 74 L HN 0.423 nan 8.230 nan 0.000 0.431 75 Q N 2.007 121.849 119.800 0.071 0.000 2.235 75 Q HA 0.490 4.830 4.340 0.001 0.000 0.256 75 Q C -0.842 175.267 176.000 0.181 0.000 0.951 75 Q CA -0.732 55.120 55.803 0.081 0.000 0.890 75 Q CB 2.282 31.032 28.738 0.020 0.000 1.279 75 Q HN 0.307 nan 8.270 nan 0.000 0.444 76 V N 3.359 123.359 119.914 0.144 0.000 2.461 76 V HA 0.069 4.189 4.120 0.001 0.000 0.275 76 V C 1.036 177.118 176.094 -0.021 0.000 1.047 76 V CA -0.138 62.219 62.300 0.095 0.000 0.955 76 V CB 0.993 32.876 31.823 0.100 0.000 0.988 76 V HN 0.677 nan 8.190 nan 0.000 0.471 77 E N 2.563 122.696 120.200 -0.113 0.000 2.127 77 E HA 0.127 4.478 4.350 0.001 0.000 0.191 77 E C 0.734 177.270 176.600 -0.107 0.000 0.964 77 E CA 0.823 57.165 56.400 -0.097 0.000 0.832 77 E CB 0.560 30.204 29.700 -0.092 0.000 0.790 77 E HN 0.829 nan 8.360 nan 0.000 0.465 78 S N -0.665 114.932 115.700 -0.173 0.000 2.655 78 S HA 0.341 4.812 4.470 0.001 0.000 0.266 78 S C -0.953 173.552 174.600 -0.158 0.000 1.149 78 S CA -1.017 57.111 58.200 -0.120 0.000 0.818 78 S CB 1.004 64.151 63.200 -0.089 0.000 1.130 78 S HN 0.030 nan 8.310 nan 0.000 0.476 79 L N 2.197 123.395 121.223 -0.042 0.000 2.513 79 L HA 0.534 4.875 4.340 0.001 0.000 0.272 79 L C 1.384 178.242 176.870 -0.021 0.000 1.187 79 L CA 2.271 57.148 54.840 0.062 0.000 0.895 79 L CB -0.411 41.741 42.059 0.155 0.000 1.147 79 L HN 1.687 nan 8.230 nan 0.000 0.483 80 G N 3.116 111.895 108.800 -0.035 0.000 2.162 80 G HA2 -0.325 3.636 3.960 0.001 0.000 0.260 80 G HA3 -0.325 3.636 3.960 0.001 0.000 0.260 80 G C 0.332 174.942 174.900 -0.484 0.000 0.976 80 G CA 0.492 45.342 45.100 -0.417 0.000 0.655 80 G HN 0.735 nan 8.290 nan 0.000 0.533 81 K N -0.221 119.719 120.400 -0.767 0.000 2.507 81 K HA 0.680 5.001 4.320 0.001 0.000 0.252 81 K C -1.070 175.056 176.600 -0.790 0.000 0.943 81 K CA -0.874 55.090 56.287 -0.538 0.000 0.808 81 K CB 1.103 33.440 32.500 -0.271 0.000 1.142 81 K HN 0.142 nan 8.250 nan 0.000 0.426 82 Y N 0.187 120.572 120.300 0.142 0.000 2.576 82 Y HA 0.421 4.972 4.550 0.002 0.000 0.346 82 Y C -0.183 175.790 175.900 0.120 0.000 1.018 82 Y CA -0.947 57.232 58.100 0.131 0.000 1.050 82 Y CB 2.613 41.184 38.460 0.184 0.000 1.280 82 Y HN 0.327 nan 8.280 nan 0.000 0.474 83 T N 1.801 116.471 114.554 0.194 0.000 2.792 83 T HA 0.760 5.110 4.350 0.001 0.000 0.280 83 T C -0.838 173.873 174.700 0.018 0.000 0.990 83 T CA -0.723 61.443 62.100 0.110 0.000 0.960 83 T CB 1.045 69.926 68.868 0.022 0.000 0.939 83 T HN 0.732 nan 8.240 nan 0.000 0.439 84 A N 3.902 126.648 122.820 -0.123 0.000 2.311 84 A HA 0.665 4.985 4.320 0.001 0.000 0.306 84 A C 0.298 177.834 177.584 -0.081 0.000 1.189 84 A CA -1.068 50.803 52.037 -0.277 0.000 0.791 84 A CB 0.359 18.810 19.000 -0.915 0.000 1.172 84 A HN 0.864 nan 8.150 nan 0.000 0.481 85 N N 0.696 119.397 118.700 0.001 0.000 2.326 85 N HA 0.551 5.291 4.740 0.001 0.000 0.239 85 N C -0.544 175.086 175.510 0.200 0.000 1.301 85 N CA 0.086 53.157 53.050 0.034 0.000 0.909 85 N CB 0.015 38.490 38.487 -0.020 0.000 1.156 85 N HN 0.622 nan 8.380 nan 0.000 0.462 86 F N -4.345 115.692 119.950 0.146 0.000 2.631 86 F HA 0.611 5.138 4.527 0.000 0.000 0.308 86 F C -0.973 174.908 175.800 0.136 0.000 1.097 86 F CA -1.319 56.791 58.000 0.183 0.000 0.952 86 F CB 1.542 40.717 39.000 0.291 0.000 1.307 86 F HN 0.640 nan 8.300 nan 0.000 0.450 87 K N 1.574 122.169 120.400 0.325 0.000 2.324 87 K HA 0.490 4.811 4.320 0.001 0.000 0.253 87 K C -1.374 175.406 176.600 0.300 0.000 0.932 87 K CA -1.015 55.410 56.287 0.230 0.000 0.799 87 K CB 2.802 35.381 32.500 0.133 0.000 1.154 87 K HN 0.799 nan 8.250 nan 0.000 0.425 88 K N 2.733 123.295 120.400 0.269 0.000 2.276 88 K HA 0.202 4.523 4.320 0.001 0.000 0.283 88 K C -0.443 176.279 176.600 0.203 0.000 1.044 88 K CA -0.610 55.827 56.287 0.251 0.000 0.944 88 K CB 0.897 33.511 32.500 0.191 0.000 1.012 88 K HN 0.633 nan 8.250 nan 0.000 0.472 89 V N 0.339 120.393 119.914 0.234 0.000 3.078 89 V HA 0.432 4.553 4.120 0.001 0.000 0.311 89 V C -0.680 175.541 176.094 0.211 0.000 1.138 89 V CA -1.146 61.264 62.300 0.183 0.000 1.007 89 V CB 1.620 33.531 31.823 0.146 0.000 1.045 89 V HN 0.939 nan 8.190 nan 0.000 0.432 90 D N 1.389 121.869 120.400 0.133 0.000 2.414 90 D HA 0.160 4.801 4.640 0.001 0.000 0.251 90 D C 1.069 177.341 176.300 -0.047 0.000 1.252 90 D CA -0.002 54.069 54.000 0.118 0.000 0.999 90 D CB 0.630 41.477 40.800 0.079 0.000 1.093 90 D HN 0.849 nan 8.370 nan 0.000 0.515 91 K N -0.752 119.537 120.400 -0.184 0.000 2.360 91 K HA -0.094 4.227 4.320 0.001 0.000 0.201 91 K C 0.506 176.913 176.600 -0.322 0.000 1.046 91 K CA 0.828 56.758 56.287 -0.596 0.000 0.945 91 K CB -0.291 31.915 32.500 -0.491 0.000 0.750 91 K HN 0.159 nan 8.250 nan 0.000 0.464 92 N N 0.387 118.998 118.700 -0.148 0.000 2.280 92 N HA 0.058 4.798 4.740 0.001 0.000 0.192 92 N C 0.665 176.143 175.510 -0.053 0.000 1.109 92 N CA 0.887 53.883 53.050 -0.089 0.000 0.855 92 N CB 1.159 39.616 38.487 -0.050 0.000 0.974 92 N HN 0.566 nan 8.380 nan 0.000 0.482 93 G N 0.701 109.475 108.800 -0.044 0.000 2.175 93 G HA2 -0.242 3.718 3.960 0.001 0.000 0.244 93 G HA3 -0.242 3.718 3.960 0.001 0.000 0.244 93 G C -0.149 174.766 174.900 0.026 0.000 0.982 93 G CA -0.464 44.637 45.100 0.001 0.000 0.641 93 G HN 0.282 nan 8.290 nan 0.000 0.527 94 N N 0.599 119.314 118.700 0.024 0.000 2.497 94 N HA 0.339 5.079 4.740 0.001 0.000 0.268 94 N C 0.483 176.027 175.510 0.055 0.000 1.171 94 N CA 0.012 53.083 53.050 0.035 0.000 0.948 94 N CB 1.883 40.388 38.487 0.029 0.000 1.069 94 N HN 0.103 nan 8.380 nan 0.000 0.460 95 V N 3.231 123.177 119.914 0.054 0.000 2.508 95 V HA 0.025 4.145 4.120 0.001 0.000 0.281 95 V C 1.471 177.604 176.094 0.066 0.000 1.041 95 V CA 0.261 62.601 62.300 0.066 0.000 1.016 95 V CB 0.778 32.633 31.823 0.054 0.000 0.984 95 V HN 0.645 nan 8.190 nan 0.000 0.478 96 K N 3.224 123.674 120.400 0.083 0.000 2.287 96 K HA 0.278 4.598 4.320 0.001 0.000 0.199 96 K C -0.300 176.338 176.600 0.063 0.000 1.061 96 K CA 0.522 56.853 56.287 0.075 0.000 0.976 96 K CB 0.801 33.358 32.500 0.095 0.000 0.898 96 K HN 0.486 nan 8.250 nan 0.000 0.492 97 V N 1.679 121.638 119.914 0.075 0.000 2.524 97 V HA 0.376 4.496 4.120 0.001 0.000 0.297 97 V C -0.527 175.601 176.094 0.058 0.000 1.035 97 V CA -1.190 61.146 62.300 0.059 0.000 0.867 97 V CB 1.302 33.163 31.823 0.064 0.000 1.004 97 V HN 0.226 nan 8.190 nan 0.000 0.426 98 A N 4.239 127.077 122.820 0.031 0.000 2.346 98 A HA 0.627 4.947 4.320 0.001 0.000 0.252 98 A C 0.332 177.909 177.584 -0.012 0.000 1.089 98 A CA -0.225 51.824 52.037 0.019 0.000 0.797 98 A CB 0.439 19.444 19.000 0.009 0.000 1.047 98 A HN 0.779 nan 8.150 nan 0.000 0.494 99 V N 1.141 121.044 119.914 -0.019 0.000 2.788 99 V HA 0.280 4.400 4.120 0.001 0.000 0.307 99 V C 0.537 176.584 176.094 -0.078 0.000 1.069 99 V CA 0.970 63.229 62.300 -0.068 0.000 1.173 99 V CB 0.442 32.241 31.823 -0.040 0.000 0.925 99 V HN 0.946 nan 8.190 nan 0.000 0.492 100 T N 3.504 117.983 114.554 -0.124 0.000 2.993 100 T HA 0.593 4.943 4.350 0.001 0.000 0.312 100 T C -0.158 174.488 174.700 -0.090 0.000 1.115 100 T CA -0.122 61.924 62.100 -0.091 0.000 1.027 100 T CB 1.613 70.432 68.868 -0.081 0.000 1.116 100 T HN 1.006 nan 8.240 nan 0.000 0.464 101 A N 1.244 124.031 122.820 -0.055 0.000 2.540 101 A HA 0.532 4.853 4.320 0.001 0.000 0.239 101 A C 1.595 179.179 177.584 -0.000 0.000 1.061 101 A CA 0.897 52.913 52.037 -0.035 0.000 0.758 101 A CB -0.847 18.132 19.000 -0.036 0.000 0.991 101 A HN 2.024 nan 8.150 nan 0.000 0.502 102 G N 1.679 110.522 108.800 0.072 0.000 2.234 102 G HA2 -0.216 3.745 3.960 0.001 0.000 0.235 102 G HA3 -0.216 3.745 3.960 0.001 0.000 0.235 102 G C 0.094 175.081 174.900 0.145 0.000 0.997 102 G CA 0.247 45.432 45.100 0.142 0.000 0.623 102 G HN 0.836 nan 8.290 nan 0.000 0.514 103 N N 1.038 119.732 118.700 -0.010 0.000 2.589 103 N HA 0.619 5.360 4.740 0.001 0.000 0.232 103 N C -0.608 174.726 175.510 -0.294 0.000 1.015 103 N CA -0.108 52.770 53.050 -0.287 0.000 0.931 103 N CB 0.415 38.472 38.487 -0.717 0.000 1.150 103 N HN 0.752 nan 8.380 nan 0.000 0.512 104 Y N -0.177 120.202 120.300 0.132 0.000 2.638 104 Y HA 0.652 5.202 4.550 0.000 0.000 0.335 104 Y C -1.607 174.651 175.900 0.598 0.000 1.155 104 Y CA -1.684 56.583 58.100 0.279 0.000 1.046 104 Y CB 0.719 39.210 38.460 0.053 0.000 1.303 104 Y HN 0.261 nan 8.280 nan 0.000 0.460 105 Y N -0.569 120.022 120.300 0.485 0.000 2.462 105 Y HA 0.773 5.323 4.550 0.001 0.000 0.346 105 Y C -0.261 175.901 175.900 0.436 0.000 0.976 105 Y CA -1.112 57.181 58.100 0.321 0.000 1.044 105 Y CB 1.381 39.973 38.460 0.220 0.000 1.230 105 Y HN 0.876 nan 8.280 nan 0.000 0.455 106 T N 0.191 115.047 114.554 0.503 0.000 2.904 106 T HA 0.565 4.916 4.350 0.001 0.000 0.290 106 T C -1.195 173.834 174.700 0.549 0.000 1.018 106 T CA -0.294 62.066 62.100 0.433 0.000 1.075 106 T CB 1.025 70.111 68.868 0.363 0.000 0.986 106 T HN 0.687 nan 8.240 nan 0.000 0.523 107 F N 1.108 121.248 119.950 0.315 0.000 2.617 107 F HA 0.491 5.019 4.527 0.001 0.000 0.325 107 F C -0.857 175.083 175.800 0.233 0.000 1.179 107 F CA -0.376 57.822 58.000 0.331 0.000 0.965 107 F CB 1.978 41.248 39.000 0.451 0.000 1.232 107 F HN 0.779 nan 8.300 nan 0.000 0.461 108 T N 5.581 120.018 114.554 -0.195 0.000 2.812 108 T HA 0.432 4.783 4.350 0.001 0.000 0.282 108 T C -0.970 173.469 174.700 -0.436 0.000 0.990 108 T CA -0.582 61.388 62.100 -0.216 0.000 0.960 108 T CB 1.676 70.474 68.868 -0.118 0.000 0.948 108 T HN 0.273 nan 8.240 nan 0.000 0.438 109 V N 5.482 125.093 119.914 -0.506 0.000 2.339 109 V HA 0.167 4.288 4.120 0.001 0.000 0.261 109 V C 1.082 176.932 176.094 -0.406 0.000 1.058 109 V CA -0.102 61.823 62.300 -0.625 0.000 0.897 109 V CB 0.282 31.464 31.823 -1.068 0.000 1.052 109 V HN 0.960 nan 8.190 nan 0.000 0.480 110 M N 4.049 123.530 119.600 -0.198 0.000 2.388 110 M HA 0.150 4.631 4.480 0.001 0.000 0.265 110 M C 0.236 176.570 176.300 0.055 0.000 1.088 110 M CA 1.314 56.585 55.300 -0.048 0.000 1.134 110 M CB 0.244 32.873 32.600 0.049 0.000 1.384 110 M HN 0.675 nan 8.290 nan 0.000 0.447 111 Y N -0.437 119.819 120.300 -0.074 0.000 2.558 111 Y HA 0.645 5.195 4.550 0.000 0.000 0.333 111 Y C -2.066 173.846 175.900 0.020 0.000 1.125 111 Y CA -1.479 56.618 58.100 -0.006 0.000 1.039 111 Y CB 1.200 39.653 38.460 -0.012 0.000 1.331 111 Y HN -0.094 nan 8.280 nan 0.000 0.456 112 A N 4.251 126.469 122.820 -1.003 0.000 2.594 112 A HA 0.659 4.980 4.320 0.001 0.000 0.296 112 A C -1.838 175.400 177.584 -0.577 0.000 1.061 112 A CA -0.152 51.414 52.037 -0.784 0.000 0.689 112 A CB 1.376 20.349 19.000 -0.045 0.000 1.280 112 A HN 0.933 nan 8.150 nan 0.000 0.406 113 D N -0.587 119.645 120.400 -0.280 0.000 2.846 113 D HA 0.350 4.990 4.640 0.001 0.000 0.273 113 D C -0.124 176.277 176.300 0.168 0.000 1.145 113 D CA -0.180 53.835 54.000 0.025 0.000 1.091 113 D CB 0.073 40.945 40.800 0.120 0.000 1.364 113 D HN 0.217 nan 8.370 nan 0.000 0.613 114 D N -0.809 119.670 120.400 0.131 0.000 2.264 114 D HA -0.030 4.611 4.640 0.001 0.000 0.208 114 D C 0.895 177.246 176.300 0.085 0.000 0.966 114 D CA 1.037 55.094 54.000 0.095 0.000 0.864 114 D CB 0.251 41.073 40.800 0.037 0.000 0.933 114 D HN 0.226 nan 8.370 nan 0.000 0.499 115 S N -0.715 115.084 115.700 0.166 0.000 2.549 115 S HA 0.068 4.538 4.470 0.001 0.000 0.225 115 S C 0.659 175.488 174.600 0.380 0.000 1.039 115 S CA -0.375 57.918 58.200 0.154 0.000 0.942 115 S CB 0.987 64.253 63.200 0.110 0.000 0.881 115 S HN 0.239 nan 8.310 nan 0.000 0.503 116 S N 0.483 116.473 115.700 0.484 0.000 2.588 116 S HA 0.923 5.393 4.470 0.001 0.000 0.275 116 S C -0.956 173.759 174.600 0.192 0.000 1.130 116 S CA -0.608 57.853 58.200 0.435 0.000 0.855 116 S CB 2.104 65.518 63.200 0.357 0.000 1.116 116 S HN 0.422 nan 8.310 nan 0.000 0.472 117 A N 0.526 123.386 122.820 0.067 0.000 2.612 117 A HA 0.800 5.120 4.320 0.001 0.000 0.293 117 A C -2.039 175.593 177.584 0.081 0.000 1.075 117 A CA -0.704 51.244 52.037 -0.148 0.000 0.680 117 A CB 1.500 20.173 19.000 -0.545 0.000 1.279 117 A HN 1.506 nan 8.150 nan 0.000 0.411 118 L N 1.837 123.137 121.223 0.129 0.000 2.376 118 L HA 0.863 5.204 4.340 0.001 0.000 0.275 118 L C -0.929 175.943 176.870 0.003 0.000 0.987 118 L CA -0.474 54.445 54.840 0.132 0.000 0.828 118 L CB 1.302 43.480 42.059 0.198 0.000 1.249 118 L HN 0.866 nan 8.230 nan 0.000 0.409 119 I N 1.338 121.900 120.570 -0.014 0.000 2.846 119 I HA 0.612 4.783 4.170 0.001 0.000 0.307 119 I C -1.074 175.025 176.117 -0.030 0.000 1.053 119 I CA -0.298 60.880 61.300 -0.204 0.000 1.050 119 I CB 1.904 39.584 38.000 -0.534 0.000 1.239 119 I HN 0.683 nan 8.210 nan 0.000 0.439 120 H N 1.969 120.877 119.070 -0.271 0.000 2.524 120 H HA 0.642 5.199 4.556 0.001 0.000 0.353 120 H C -1.579 173.571 175.328 -0.297 0.000 1.136 120 H CA -0.372 55.480 56.048 -0.326 0.000 1.193 120 H CB 1.996 31.566 29.762 -0.321 0.000 1.558 120 H HN 0.878 nan 8.280 nan 0.000 0.515 121 T N 3.637 117.754 114.554 -0.728 0.000 2.916 121 T HA 0.296 4.647 4.350 0.001 0.000 0.298 121 T C -1.270 173.102 174.700 -0.546 0.000 1.031 121 T CA -0.504 61.384 62.100 -0.354 0.000 0.993 121 T CB 0.367 69.213 68.868 -0.037 0.000 1.045 121 T HN 0.661 nan 8.240 nan 0.000 0.454 122 c N 7.118 125.631 118.600 -0.146 0.000 2.264 122 c HA 0.745 5.315 4.570 0.001 0.000 0.322 122 c C -0.183 173.875 174.090 -0.053 0.000 1.210 122 c CA -0.918 55.346 56.329 -0.107 0.000 1.539 122 c CB -1.487 41.065 42.510 0.069 0.000 2.167 122 c HN 0.892 nan 8.230 nan 0.000 0.463 123 L N 7.682 128.796 121.223 -0.182 0.000 2.305 123 L HA 0.532 4.872 4.340 0.001 0.000 0.281 123 L C -0.279 176.380 176.870 -0.351 0.000 1.085 123 L CA 0.689 55.451 54.840 -0.130 0.000 0.813 123 L CB 0.281 42.251 42.059 -0.147 0.000 1.157 123 L HN 0.641 nan 8.230 nan 0.000 0.436 124 H N 5.512 124.472 119.070 -0.183 0.000 2.505 124 H HA 0.400 4.956 4.556 0.000 0.000 0.338 124 H C -0.960 174.352 175.328 -0.027 0.000 1.057 124 H CA -0.752 55.157 56.048 -0.232 0.000 1.202 124 H CB 1.762 31.139 29.762 -0.641 0.000 1.466 124 H HN 0.531 nan 8.280 nan 0.000 0.499 125 K N 2.724 123.186 120.400 0.102 0.000 2.687 125 K HA 0.357 4.678 4.320 0.001 0.000 0.249 125 K C 0.425 177.070 176.600 0.075 0.000 0.994 125 K CA 0.053 56.431 56.287 0.151 0.000 0.913 125 K CB 1.221 33.825 32.500 0.173 0.000 1.202 125 K HN 0.879 nan 8.250 nan 0.000 0.460 126 G N 4.034 112.874 108.800 0.066 0.000 2.596 126 G HA2 -0.430 3.530 3.960 0.001 0.000 0.295 126 G HA3 -0.430 3.530 3.960 0.001 0.000 0.295 126 G C 0.125 175.048 174.900 0.040 0.000 1.240 126 G CA 0.507 45.631 45.100 0.040 0.000 0.985 126 G HN 0.939 nan 8.290 nan 0.000 0.555 127 N N 0.218 118.932 118.700 0.022 0.000 2.346 127 N HA 0.242 4.983 4.740 0.001 0.000 0.225 127 N C 1.343 176.858 175.510 0.008 0.000 1.144 127 N CA 0.244 53.306 53.050 0.020 0.000 0.837 127 N CB 0.362 38.856 38.487 0.012 0.000 1.069 127 N HN 0.551 nan 8.380 nan 0.000 0.487 128 K N 0.585 120.986 120.400 0.001 0.000 2.305 128 K HA -0.061 4.259 4.320 0.001 0.000 0.199 128 K C -0.467 176.111 176.600 -0.036 0.000 1.047 128 K CA 0.163 56.436 56.287 -0.023 0.000 0.976 128 K CB 0.016 32.494 32.500 -0.036 0.000 0.765 128 K HN 0.160 nan 8.250 nan 0.000 0.474 129 D N 0.784 121.162 120.400 -0.037 0.000 4.028 129 D HA -0.168 4.473 4.640 0.001 0.000 0.233 129 D C -1.354 174.898 176.300 -0.079 0.000 1.080 129 D CA 0.607 54.577 54.000 -0.051 0.000 1.181 129 D CB -0.563 40.218 40.800 -0.030 0.000 0.815 129 D HN 0.053 nan 8.370 nan 0.000 0.401 130 L N 0.991 122.141 121.223 -0.122 0.000 2.256 130 L HA 0.915 5.256 4.340 0.001 0.000 0.261 130 L C 1.467 178.243 176.870 -0.156 0.000 1.022 130 L CA -0.592 54.162 54.840 -0.145 0.000 0.828 130 L CB 1.902 43.852 42.059 -0.181 0.000 1.374 130 L HN 0.319 nan 8.230 nan 0.000 0.436 131 G N -1.222 107.489 108.800 -0.149 0.000 2.644 131 G HA2 0.491 4.452 3.960 0.001 0.000 0.307 131 G HA3 0.491 4.452 3.960 0.001 0.000 0.307 131 G C -1.573 173.229 174.900 -0.164 0.000 1.250 131 G CA -0.560 44.466 45.100 -0.123 0.000 0.996 131 G HN 0.577 nan 8.290 nan 0.000 0.489 132 D N -0.542 119.780 120.400 -0.129 0.000 2.425 132 D HA 0.338 4.978 4.640 0.001 0.000 0.247 132 D C -0.135 175.972 176.300 -0.322 0.000 1.147 132 D CA 0.419 54.276 54.000 -0.237 0.000 0.879 132 D CB 1.690 42.456 40.800 -0.056 0.000 1.179 132 D HN 0.249 nan 8.370 nan 0.000 0.456 133 L N 3.239 124.151 121.223 -0.520 0.000 2.356 133 L HA 0.434 4.775 4.340 0.001 0.000 0.277 133 L C -1.591 175.009 176.870 -0.450 0.000 0.996 133 L CA -0.701 53.926 54.840 -0.354 0.000 0.822 133 L CB 0.628 42.535 42.059 -0.253 0.000 1.256 133 L HN 0.361 nan 8.230 nan 0.000 0.413 134 Y N 3.715 123.963 120.300 -0.086 0.000 2.361 134 Y HA 0.777 5.327 4.550 0.000 0.000 0.332 134 Y C 0.277 176.267 175.900 0.149 0.000 1.101 134 Y CA -0.517 57.610 58.100 0.045 0.000 1.137 134 Y CB 2.058 40.600 38.460 0.138 0.000 1.207 134 Y HN 0.641 nan 8.280 nan 0.000 0.463 135 A N 2.051 125.091 122.820 0.367 0.000 2.398 135 A HA 0.707 5.027 4.320 0.001 0.000 0.301 135 A C -1.620 176.166 177.584 0.337 0.000 1.041 135 A CA -0.717 51.535 52.037 0.358 0.000 0.711 135 A CB 0.941 20.061 19.000 0.201 0.000 1.240 135 A HN 0.502 nan 8.150 nan 0.000 0.420 136 V N 3.671 123.809 119.914 0.373 0.000 2.432 136 V HA 0.390 4.511 4.120 0.001 0.000 0.275 136 V C -0.071 176.162 176.094 0.232 0.000 1.043 136 V CA 0.009 62.459 62.300 0.250 0.000 0.925 136 V CB 0.759 32.715 31.823 0.222 0.000 0.985 136 V HN 0.718 nan 8.190 nan 0.000 0.466 137 L N 4.910 126.239 121.223 0.177 0.000 2.330 137 L HA 0.687 5.027 4.340 0.001 0.000 0.271 137 L C -0.083 176.999 176.870 0.352 0.000 1.013 137 L CA -0.521 54.456 54.840 0.228 0.000 0.816 137 L CB 1.846 43.933 42.059 0.046 0.000 1.287 137 L HN 0.577 nan 8.230 nan 0.000 0.435 138 N N 0.361 119.344 118.700 0.473 0.000 2.329 138 N HA 0.313 5.053 4.740 0.001 0.000 0.282 138 N C 0.094 175.856 175.510 0.420 0.000 1.198 138 N CA -0.632 52.692 53.050 0.456 0.000 0.790 138 N CB 2.569 41.220 38.487 0.273 0.000 1.579 138 N HN 0.511 nan 8.380 nan 0.000 0.475 139 R N 0.534 121.132 120.500 0.162 0.000 2.148 139 R HA -0.013 4.327 4.340 0.001 0.000 0.227 139 R C 0.235 176.628 176.300 0.155 0.000 1.103 139 R CA 0.702 56.761 56.100 -0.068 0.000 0.983 139 R CB -0.948 29.199 30.300 -0.256 0.000 0.874 139 R HN 0.507 nan 8.270 nan 0.000 0.451 140 N N 1.640 120.423 118.700 0.139 0.000 2.425 140 N HA 0.010 4.751 4.740 0.001 0.000 0.268 140 N C 0.709 176.205 175.510 -0.023 0.000 0.991 140 N CA -0.188 52.889 53.050 0.046 0.000 0.931 140 N CB 1.312 39.811 38.487 0.019 0.000 1.130 140 N HN 0.032 nan 8.380 nan 0.000 0.493 141 K N 1.823 122.003 120.400 -0.368 0.000 2.283 141 K HA -0.032 4.289 4.320 0.001 0.000 0.202 141 K C -0.321 176.189 176.600 -0.150 0.000 1.048 141 K CA 1.152 57.109 56.287 -0.550 0.000 0.948 141 K CB 0.256 32.078 32.500 -1.129 0.000 0.742 141 K HN 0.378 nan 8.250 nan 0.000 0.458 142 D N 1.062 121.411 120.400 -0.087 0.000 2.363 142 D HA 0.123 4.764 4.640 0.001 0.000 0.214 142 D C -0.250 176.063 176.300 0.021 0.000 1.093 142 D CA 0.062 54.053 54.000 -0.014 0.000 0.837 142 D CB 0.696 41.483 40.800 -0.021 0.000 0.948 142 D HN 0.344 nan 8.370 nan 0.000 0.507 143 A N 1.158 123.999 122.820 0.036 0.000 2.451 143 A HA 0.499 4.819 4.320 0.001 0.000 0.266 143 A C 0.686 178.310 177.584 0.068 0.000 1.119 143 A CA -0.318 51.751 52.037 0.052 0.000 0.786 143 A CB 0.304 19.345 19.000 0.069 0.000 1.061 143 A HN 0.164 nan 8.150 nan 0.000 0.503 144 A N 2.572 125.423 122.820 0.053 0.000 2.445 144 A HA 0.525 4.845 4.320 0.001 0.000 0.242 144 A C 0.951 178.547 177.584 0.019 0.000 1.075 144 A CA 0.236 52.306 52.037 0.056 0.000 0.777 144 A CB -0.119 18.907 19.000 0.042 0.000 1.013 144 A HN 2.169 nan 8.150 nan 0.000 0.493 145 A N 2.119 124.930 122.820 -0.016 0.000 2.492 145 A HA 0.503 4.824 4.320 0.001 0.000 0.254 145 A C 0.974 178.436 177.584 -0.204 0.000 1.091 145 A CA 0.354 52.286 52.037 -0.175 0.000 0.768 145 A CB -0.533 18.166 19.000 -0.503 0.000 1.028 145 A HN 1.613 nan 8.150 nan 0.000 0.498 146 G N 0.827 109.540 108.800 -0.146 0.000 2.588 146 G HA2 0.348 4.308 3.960 0.001 0.000 0.281 146 G HA3 0.348 4.308 3.960 0.001 0.000 0.281 146 G C 0.300 175.083 174.900 -0.195 0.000 1.236 146 G CA -0.209 44.816 45.100 -0.125 0.000 0.969 146 G HN 0.648 nan 8.290 nan 0.000 0.504 147 D N -0.670 119.642 120.400 -0.146 0.000 2.178 147 D HA -0.072 4.569 4.640 0.001 0.000 0.202 147 D C 2.199 178.379 176.300 -0.199 0.000 0.974 147 D CA 0.870 54.773 54.000 -0.163 0.000 0.841 147 D CB 0.159 40.895 40.800 -0.105 0.000 0.953 147 D HN 0.412 nan 8.370 nan 0.000 0.478 148 K N 0.353 120.649 120.400 -0.174 0.000 2.002 148 K HA -0.103 4.218 4.320 0.001 0.000 0.209 148 K C 2.026 178.314 176.600 -0.521 0.000 1.048 148 K CA 0.701 56.837 56.287 -0.251 0.000 0.930 148 K CB -0.224 32.217 32.500 -0.100 0.000 0.714 148 K HN -0.098 nan 8.250 nan 0.000 0.438 149 V N 1.269 120.919 119.914 -0.440 0.000 2.548 149 V HA -0.199 3.921 4.120 0.001 0.000 0.249 149 V C 1.692 177.506 176.094 -0.466 0.000 1.055 149 V CA 1.655 63.646 62.300 -0.515 0.000 1.065 149 V CB -0.197 31.534 31.823 -0.153 0.000 0.681 149 V HN 0.305 nan 8.190 nan 0.000 0.462 150 K N -0.312 119.804 120.400 -0.473 0.000 2.097 150 K HA -0.107 4.213 4.320 0.001 0.000 0.205 150 K C 2.313 178.726 176.600 -0.312 0.000 1.050 150 K CA 1.581 57.574 56.287 -0.489 0.000 0.938 150 K CB -0.260 31.937 32.500 -0.504 0.000 0.718 150 K HN 0.437 nan 8.250 nan 0.000 0.442 151 S N 1.058 116.587 115.700 -0.284 0.000 2.382 151 S HA -0.149 4.321 4.470 0.001 0.000 0.228 151 S C 2.123 176.591 174.600 -0.220 0.000 1.027 151 S CA 1.235 59.306 58.200 -0.214 0.000 0.991 151 S CB -0.186 62.902 63.200 -0.187 0.000 0.823 151 S HN 0.430 nan 8.310 nan 0.000 0.469 152 A N 1.127 123.754 122.820 -0.321 0.000 1.933 152 A HA -0.046 4.274 4.320 0.001 0.000 0.218 152 A C 2.319 179.807 177.584 -0.160 0.000 1.175 152 A CA 1.426 53.307 52.037 -0.260 0.000 0.628 152 A CB -0.863 17.896 19.000 -0.403 0.000 0.814 152 A HN 0.344 nan 8.150 nan 0.000 0.444 153 V N -0.463 119.335 119.914 -0.194 0.000 2.295 153 V HA -0.229 3.892 4.120 0.001 0.000 0.246 153 V C 2.815 178.853 176.094 -0.093 0.000 1.049 153 V CA 2.358 64.572 62.300 -0.144 0.000 1.024 153 V CB -0.846 30.840 31.823 -0.227 0.000 0.648 153 V HN 0.665 nan 8.190 nan 0.000 0.447 154 S N -0.127 115.516 115.700 -0.095 0.000 2.368 154 S HA -0.180 4.290 4.470 0.001 0.000 0.225 154 S C 2.084 176.650 174.600 -0.057 0.000 1.030 154 S CA 1.557 59.720 58.200 -0.062 0.000 0.999 154 S CB -0.352 62.809 63.200 -0.065 0.000 0.844 154 S HN 0.621 nan 8.310 nan 0.000 0.459 155 A N 0.694 123.473 122.820 -0.068 0.000 2.067 155 A HA 0.309 4.630 4.320 0.001 0.000 0.219 155 A C 2.113 179.676 177.584 -0.036 0.000 1.158 155 A CA 1.465 53.473 52.037 -0.048 0.000 0.661 155 A CB -0.861 18.110 19.000 -0.049 0.000 0.801 155 A HN 0.733 nan 8.150 nan 0.000 0.452 156 A N -1.504 121.289 122.820 -0.045 0.000 2.259 156 A HA 0.361 4.681 4.320 0.001 0.000 0.208 156 A C 1.043 178.594 177.584 -0.054 0.000 1.201 156 A CA 1.054 53.064 52.037 -0.044 0.000 0.824 156 A CB -0.888 18.072 19.000 -0.067 0.000 0.838 156 A HN 0.829 nan 8.150 nan 0.000 0.485 157 T N -0.733 113.795 114.554 -0.043 0.000 4.131 157 T HA -0.153 4.198 4.350 0.001 0.000 0.347 157 T C -0.061 174.617 174.700 -0.038 0.000 0.755 157 T CA 1.236 63.317 62.100 -0.031 0.000 1.936 157 T CB -2.248 66.609 68.868 -0.018 0.000 1.861 157 T HN 0.445 nan 8.240 nan 0.000 0.863 158 L N -0.001 121.196 121.223 -0.043 0.000 2.303 158 L HA 0.667 5.007 4.340 0.001 0.000 0.266 158 L C 0.254 177.151 176.870 0.045 0.000 1.011 158 L CA -1.148 53.686 54.840 -0.010 0.000 0.818 158 L CB 1.365 43.405 42.059 -0.031 0.000 1.326 158 L HN -0.013 nan 8.230 nan 0.000 0.435 159 E N 0.819 121.077 120.200 0.097 0.000 2.129 159 E HA 0.115 4.466 4.350 0.001 0.000 0.268 159 E C 0.123 176.836 176.600 0.188 0.000 0.900 159 E CA -0.382 56.081 56.400 0.104 0.000 0.755 159 E CB 1.702 31.436 29.700 0.057 0.000 1.117 159 E HN 0.454 nan 8.360 nan 0.000 0.410 160 F N 3.458 123.383 119.950 -0.042 0.000 2.250 160 F HA -0.250 4.277 4.527 0.000 0.000 0.301 160 F C 2.108 177.928 175.800 0.034 0.000 1.077 160 F CA 1.890 59.803 58.000 -0.145 0.000 1.348 160 F CB 0.087 38.924 39.000 -0.272 0.000 1.040 160 F HN 0.393 nan 8.300 nan 0.000 0.509 161 S N -0.651 115.031 115.700 -0.031 0.000 2.469 161 S HA -0.198 4.273 4.470 0.001 0.000 0.238 161 S C 1.723 176.257 174.600 -0.110 0.000 0.998 161 S CA 1.173 59.316 58.200 -0.095 0.000 0.957 161 S CB -0.579 62.612 63.200 -0.015 0.000 0.764 161 S HN 0.538 nan 8.310 nan 0.000 0.514 162 K N -0.227 120.153 120.400 -0.034 0.000 2.379 162 K HA 0.261 4.581 4.320 0.001 0.000 0.194 162 K C -0.480 176.056 176.600 -0.106 0.000 1.031 162 K CA -0.189 56.065 56.287 -0.056 0.000 1.037 162 K CB -0.002 32.477 32.500 -0.034 0.000 0.824 162 K HN 0.292 nan 8.250 nan 0.000 0.516 163 F N 1.613 121.333 119.950 -0.383 0.000 2.506 163 F HA 0.111 4.638 4.527 0.001 0.000 0.351 163 F C 0.859 176.377 175.800 -0.470 0.000 1.136 163 F CA -0.584 57.163 58.000 -0.423 0.000 1.298 163 F CB 0.247 38.957 39.000 -0.484 0.000 1.145 163 F HN -0.163 nan 8.300 nan 0.000 0.593 164 I N 2.218 122.530 120.570 -0.430 0.000 2.331 164 I HA 0.130 4.301 4.170 0.001 0.000 0.292 164 I C 0.343 176.252 176.117 -0.346 0.000 0.998 164 I CA -0.420 60.592 61.300 -0.481 0.000 1.267 164 I CB 1.279 38.824 38.000 -0.758 0.000 1.386 164 I HN 0.469 nan 8.210 nan 0.000 0.476 165 S N 3.135 118.756 115.700 -0.131 0.000 2.580 165 S HA 0.148 4.618 4.470 0.001 0.000 0.274 165 S C 1.173 175.844 174.600 0.118 0.000 1.329 165 S CA -0.386 57.831 58.200 0.028 0.000 1.036 165 S CB 0.837 64.061 63.200 0.039 0.000 0.919 165 S HN 0.784 nan 8.310 nan 0.000 0.515 166 T N 1.086 115.769 114.554 0.216 0.000 3.086 166 T HA 0.136 4.487 4.350 0.001 0.000 0.250 166 T C 1.336 176.145 174.700 0.180 0.000 1.074 166 T CA 0.173 62.423 62.100 0.250 0.000 0.988 166 T CB -0.142 68.918 68.868 0.319 0.000 0.988 166 T HN 0.766 nan 8.240 nan 0.000 0.530 167 K N 1.554 122.039 120.400 0.141 0.000 2.296 167 K HA 0.082 4.403 4.320 0.001 0.000 0.200 167 K C 1.356 178.003 176.600 0.079 0.000 1.048 167 K CA 0.780 57.133 56.287 0.109 0.000 0.966 167 K CB -0.022 32.535 32.500 0.096 0.000 0.754 167 K HN 0.339 nan 8.250 nan 0.000 0.466 168 E N 0.823 121.067 120.200 0.073 0.000 2.419 168 E HA 0.084 4.435 4.350 0.001 0.000 0.190 168 E C 0.034 176.664 176.600 0.051 0.000 1.040 168 E CA -0.229 56.202 56.400 0.052 0.000 0.900 168 E CB 0.284 30.009 29.700 0.042 0.000 1.054 168 E HN 0.353 nan 8.360 nan 0.000 0.462 169 N N 0.873 119.610 118.700 0.062 0.000 2.230 169 N HA 0.044 4.785 4.740 0.001 0.000 0.202 169 N C -0.375 175.157 175.510 0.037 0.000 1.119 169 N CA 0.041 53.123 53.050 0.053 0.000 0.851 169 N CB 0.277 38.806 38.487 0.069 0.000 0.990 169 N HN 0.206 nan 8.380 nan 0.000 0.497 170 N N -0.085 118.630 118.700 0.024 0.000 2.721 170 N HA -0.172 4.569 4.740 0.001 0.000 0.249 170 N C -0.794 174.689 175.510 -0.044 0.000 1.072 170 N CA 0.094 53.143 53.050 -0.002 0.000 0.710 170 N CB -1.398 37.089 38.487 -0.001 0.000 0.993 170 N HN 0.234 nan 8.380 nan 0.000 0.547 171 c N 0.785 119.352 118.600 -0.057 0.000 2.539 171 c HA 0.682 5.253 4.570 0.001 0.000 0.392 171 c C 1.106 174.950 174.090 -0.411 0.000 1.269 171 c CA -0.471 55.718 56.329 -0.234 0.000 2.250 171 c CB 0.557 42.912 42.510 -0.258 0.000 2.584 171 c HN 0.457 nan 8.230 nan 0.000 0.589 172 A N 2.336 124.825 122.820 -0.552 0.000 2.371 172 A HA 0.823 5.143 4.320 0.001 0.000 0.311 172 A C -1.449 175.776 177.584 -0.598 0.000 1.068 172 A CA -0.371 51.403 52.037 -0.438 0.000 0.744 172 A CB 0.627 19.485 19.000 -0.237 0.000 1.239 172 A HN 0.810 nan 8.150 nan 0.000 0.435 173 Y N 0.298 120.541 120.300 -0.095 0.000 2.509 173 Y HA 0.484 5.034 4.550 0.001 0.000 0.341 173 Y C -0.058 175.745 175.900 -0.161 0.000 1.038 173 Y CA -0.805 57.198 58.100 -0.162 0.000 1.089 173 Y CB 1.863 40.367 38.460 0.074 0.000 1.241 173 Y HN 0.631 nan 8.280 nan 0.000 0.468 174 D N 1.481 121.819 120.400 -0.103 0.000 2.499 174 D HA 0.154 4.795 4.640 0.001 0.000 0.225 174 D C 0.135 176.430 176.300 -0.008 0.000 1.124 174 D CA -0.002 53.969 54.000 -0.048 0.000 0.938 174 D CB 0.165 40.928 40.800 -0.062 0.000 1.014 174 D HN 0.537 nan 8.370 nan 0.000 0.517 175 N N 1.954 120.671 118.700 0.029 0.000 2.223 175 N HA -0.125 4.616 4.740 0.001 0.000 0.185 175 N C 0.936 176.432 175.510 -0.024 0.000 1.016 175 N CA 0.779 53.831 53.050 0.005 0.000 0.863 175 N CB 0.210 38.711 38.487 0.022 0.000 0.983 175 N HN 0.467 nan 8.380 nan 0.000 0.429 176 D N -0.599 119.786 120.400 -0.024 0.000 2.117 176 D HA -0.132 4.508 4.640 0.001 0.000 0.197 176 D C 1.852 178.121 176.300 -0.050 0.000 0.987 176 D CA 0.933 54.911 54.000 -0.036 0.000 0.829 176 D CB -0.416 40.363 40.800 -0.034 0.000 0.961 176 D HN 0.199 nan 8.370 nan 0.000 0.460 177 S N 0.358 116.018 115.700 -0.068 0.000 2.368 177 S HA -0.107 4.364 4.470 0.001 0.000 0.225 177 S C 2.260 176.813 174.600 -0.078 0.000 1.030 177 S CA 0.550 58.675 58.200 -0.125 0.000 0.999 177 S CB -0.327 62.728 63.200 -0.242 0.000 0.844 177 S HN 0.175 nan 8.310 nan 0.000 0.459 178 L N 0.779 122.000 121.223 -0.003 0.000 2.042 178 L HA -0.130 4.211 4.340 0.001 0.000 0.210 178 L C 2.792 179.664 176.870 0.003 0.000 1.076 178 L CA 1.653 56.520 54.840 0.044 0.000 0.749 178 L CB -0.430 41.653 42.059 0.040 0.000 0.893 178 L HN 0.332 nan 8.230 nan 0.000 0.432 179 K N -0.267 120.117 120.400 -0.027 0.000 2.025 179 K HA -0.138 4.182 4.320 0.001 0.000 0.207 179 K C 2.325 178.913 176.600 -0.020 0.000 1.049 179 K CA 1.726 57.994 56.287 -0.030 0.000 0.933 179 K CB -0.199 32.274 32.500 -0.045 0.000 0.714 179 K HN 0.371 nan 8.250 nan 0.000 0.438 180 S N 1.350 117.032 115.700 -0.030 0.000 2.402 180 S HA -0.069 4.401 4.470 0.001 0.000 0.229 180 S C 1.995 176.585 174.600 -0.018 0.000 1.021 180 S CA 0.714 58.898 58.200 -0.027 0.000 0.974 180 S CB -0.505 62.671 63.200 -0.039 0.000 0.800 180 S HN 0.179 nan 8.310 nan 0.000 0.484 181 L N 0.771 121.984 121.223 -0.017 0.000 2.265 181 L HA 0.018 4.358 4.340 0.001 0.000 0.215 181 L C 2.321 179.213 176.870 0.036 0.000 1.117 181 L CA 0.738 55.582 54.840 0.007 0.000 0.782 181 L CB -0.593 41.481 42.059 0.025 0.000 0.914 181 L HN 0.346 nan 8.230 nan 0.000 0.441 182 L N -0.346 120.897 121.223 0.034 0.000 2.187 182 L HA -0.201 4.139 4.340 0.001 0.000 0.213 182 L C 2.527 179.417 176.870 0.034 0.000 1.100 182 L CA 1.798 56.664 54.840 0.044 0.000 0.765 182 L CB -0.765 41.316 42.059 0.038 0.000 0.904 182 L HN 0.464 nan 8.230 nan 0.000 0.437 183 T N -4.235 110.331 114.554 0.021 0.000 3.129 183 T HA 0.073 4.423 4.350 0.001 0.000 0.251 183 T C 0.924 175.635 174.700 0.018 0.000 1.117 183 T CA -0.150 61.959 62.100 0.015 0.000 1.034 183 T CB 0.188 69.059 68.868 0.006 0.000 0.968 183 T HN -0.040 nan 8.240 nan 0.000 0.526 184 K N 0.000 120.416 120.400 0.026 0.000 2.780 184 K HA 0.000 4.321 4.320 0.001 0.000 0.191 184 K CA 0.000 56.304 56.287 0.028 0.000 0.838 184 K CB 0.000 32.516 32.500 0.026 0.000 1.064 184 K HN 0.000 nan 8.250 nan 0.000 0.543