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 2c95_1_B DATA FIRST_RESID 2 DATA SEQUENCE EEKLKKTNII FVVGGPGSGK GTQCEKIVQK YGYTHLSTGD LLRSEVSSGS DATA SEQUENCE ARGKKLSEIM EKGQLVPLET VLDMLRDAMV AKVNTSKGFL IDGYPREVQQ DATA SEQUENCE GEEFERRIGQ PTLLLYVDAG PETMTQRLLK RGETSGRVDD NEETIKKRLE DATA SEQUENCE TYYKATEPVI AFYEKRGIVR KVNAEGSVDS VFSQVCTHLD ALLN 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.591 176.600 -0.016 0.000 1.382 2 E CA 0.000 56.377 56.400 -0.037 0.000 0.976 2 E CB 0.000 29.669 29.700 -0.052 0.000 0.812 3 E N 0.114 120.310 120.200 -0.008 0.000 2.152 3 E HA 0.323 4.673 4.350 -0.000 0.000 0.195 3 E C 2.384 178.990 176.600 0.009 0.000 0.934 3 E CA 1.784 58.184 56.400 0.001 0.000 0.869 3 E CB -0.854 28.846 29.700 0.001 0.000 0.842 3 E HN 0.938 nan 8.360 nan 0.000 0.472 4 K N 0.321 120.728 120.400 0.011 0.000 2.063 4 K HA 0.242 4.562 4.320 -0.000 0.000 0.208 4 K C 2.551 179.177 176.600 0.043 0.000 1.048 4 K CA 2.168 58.470 56.287 0.025 0.000 0.928 4 K CB -1.850 30.666 32.500 0.028 0.000 0.713 4 K HN 1.150 nan 8.250 nan 0.000 0.442 5 L N 0.740 121.984 121.223 0.034 0.000 2.642 5 L HA 0.088 4.428 4.340 -0.000 0.000 0.236 5 L C 1.998 178.897 176.870 0.049 0.000 1.169 5 L CA 1.997 56.865 54.840 0.047 0.000 0.851 5 L CB -0.945 41.100 42.059 -0.023 0.000 0.968 5 L HN 0.455 nan 8.230 nan 0.000 0.453 6 K N -0.497 119.924 120.400 0.035 0.000 2.380 6 K HA 0.044 4.363 4.320 -0.000 0.000 0.198 6 K C 1.990 178.608 176.600 0.030 0.000 1.070 6 K CA 0.893 57.199 56.287 0.031 0.000 1.040 6 K CB 0.304 32.816 32.500 0.020 0.000 0.903 6 K HN 0.686 nan 8.250 nan 0.000 0.549 7 K N -0.136 120.280 120.400 0.028 0.000 2.393 7 K HA 0.171 4.490 4.320 -0.000 0.000 0.193 7 K C 0.654 177.265 176.600 0.018 0.000 1.026 7 K CA 0.067 56.366 56.287 0.020 0.000 1.064 7 K CB -0.647 31.861 32.500 0.013 0.000 0.833 7 K HN -0.035 nan 8.250 nan 0.000 0.521 8 T N 2.797 117.373 114.554 0.037 0.000 2.771 8 T HA 0.342 4.691 4.350 -0.000 0.000 0.281 8 T C -0.657 174.076 174.700 0.054 0.000 0.982 8 T CA -0.722 61.393 62.100 0.025 0.000 0.978 8 T CB 0.900 69.816 68.868 0.080 0.000 0.930 8 T HN 0.292 nan 8.240 nan 0.000 0.447 9 N N 2.793 121.495 118.700 0.002 0.000 2.513 9 N HA 0.245 4.985 4.740 -0.000 0.000 0.268 9 N C -0.540 175.044 175.510 0.124 0.000 1.180 9 N CA 0.153 53.241 53.050 0.064 0.000 0.948 9 N CB 0.836 39.402 38.487 0.133 0.000 1.083 9 N HN 0.528 nan 8.380 nan 0.000 0.455 10 I N 3.216 123.853 120.570 0.112 0.000 2.389 10 I HA 0.374 4.543 4.170 -0.000 0.000 0.288 10 I C -0.069 176.028 176.117 -0.033 0.000 0.999 10 I CA -0.505 60.859 61.300 0.107 0.000 1.129 10 I CB 1.395 39.426 38.000 0.052 0.000 1.288 10 I HN 0.219 nan 8.210 nan 0.000 0.444 11 I N 6.226 126.835 120.570 0.065 0.000 2.354 11 I HA 0.313 4.482 4.170 -0.000 0.000 0.286 11 I C -0.675 175.485 176.117 0.072 0.000 1.007 11 I CA -0.602 60.698 61.300 -0.000 0.000 1.167 11 I CB 0.950 38.987 38.000 0.062 0.000 1.320 11 I HN 0.288 nan 8.210 nan 0.000 0.458 12 F N 5.919 125.809 119.950 -0.100 0.000 2.456 12 F HA 0.260 4.787 4.527 -0.001 0.000 0.358 12 F C 0.429 176.196 175.800 -0.056 0.000 1.095 12 F CA -0.632 57.296 58.000 -0.119 0.000 1.216 12 F CB 0.860 39.715 39.000 -0.242 0.000 1.125 12 F HN 0.019 nan 8.300 nan 0.000 0.549 13 V N 4.864 124.888 119.914 0.184 0.000 2.378 13 V HA 0.491 4.610 4.120 -0.000 0.000 0.288 13 V C -0.396 175.762 176.094 0.108 0.000 1.016 13 V CA -0.746 61.629 62.300 0.124 0.000 0.840 13 V CB 1.710 33.596 31.823 0.105 0.000 0.994 13 V HN 0.474 nan 8.190 nan 0.000 0.431 14 V N 3.803 123.793 119.914 0.127 0.000 2.540 14 V HA 1.011 5.131 4.120 -0.000 0.000 0.302 14 V C 0.459 176.697 176.094 0.240 0.000 1.035 14 V CA 0.074 62.456 62.300 0.136 0.000 0.873 14 V CB 1.743 33.609 31.823 0.073 0.000 0.992 14 V HN 1.072 nan 8.190 nan 0.000 0.428 15 G N 2.279 111.194 108.800 0.193 0.000 2.547 15 G HA2 0.595 4.555 3.960 -0.000 0.000 0.291 15 G HA3 0.595 4.555 3.960 -0.000 0.000 0.291 15 G C -0.353 174.465 174.900 -0.137 0.000 1.471 15 G CA -0.033 45.153 45.100 0.144 0.000 0.798 15 G HN 0.990 nan 8.290 nan 0.000 0.504 16 G N -0.329 108.082 108.800 -0.648 0.000 2.653 16 G HA2 0.597 4.557 3.960 -0.000 0.000 0.265 16 G HA3 0.597 4.557 3.960 -0.000 0.000 0.265 16 G C -2.189 172.402 174.900 -0.514 0.000 1.237 16 G CA -1.007 43.345 45.100 -1.245 0.000 0.946 16 G HN 0.514 nan 8.290 nan 0.000 0.522 17 P HA 0.125 nan 4.420 nan 0.000 0.266 17 P C 0.760 177.968 177.300 -0.152 0.000 1.215 17 P CA 1.267 64.252 63.100 -0.190 0.000 0.763 17 P CB 0.668 32.291 31.700 -0.127 0.000 0.806 18 G N 3.559 112.299 108.800 -0.101 0.000 2.143 18 G HA2 -0.329 3.630 3.960 -0.000 0.000 0.248 18 G HA3 -0.329 3.630 3.960 -0.000 0.000 0.248 18 G C 1.094 175.948 174.900 -0.077 0.000 0.991 18 G CA 0.517 45.575 45.100 -0.070 0.000 0.689 18 G HN 0.606 nan 8.290 nan 0.000 0.522 19 S N -0.704 114.930 115.700 -0.110 0.000 2.442 19 S HA 0.291 4.761 4.470 -0.000 0.000 0.236 19 S C 2.426 176.995 174.600 -0.052 0.000 1.007 19 S CA 1.580 59.722 58.200 -0.097 0.000 0.965 19 S CB -0.202 62.925 63.200 -0.123 0.000 0.773 19 S HN 2.429 nan 8.310 nan 0.000 0.504 20 G N 2.157 110.934 108.800 -0.038 0.000 2.141 20 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.242 20 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.242 20 G C 0.691 175.584 174.900 -0.011 0.000 0.982 20 G CA 0.486 45.574 45.100 -0.020 0.000 0.662 20 G HN 0.775 nan 8.290 nan 0.000 0.527 21 K N -0.235 120.162 120.400 -0.006 0.000 2.152 21 K HA 0.045 4.364 4.320 -0.000 0.000 0.206 21 K C 2.402 179.001 176.600 -0.002 0.000 1.048 21 K CA 1.803 58.095 56.287 0.009 0.000 0.933 21 K CB -0.548 31.971 32.500 0.032 0.000 0.721 21 K HN 0.590 nan 8.250 nan 0.000 0.447 22 G N 1.020 109.831 108.800 0.018 0.000 2.394 22 G HA2 -0.182 3.777 3.960 -0.000 0.000 0.214 22 G HA3 -0.182 3.777 3.960 -0.000 0.000 0.214 22 G C 1.390 176.276 174.900 -0.023 0.000 1.176 22 G CA 1.083 46.212 45.100 0.047 0.000 0.786 22 G HN 0.337 nan 8.290 nan 0.000 0.533 23 T N 1.214 115.754 114.554 -0.023 0.000 2.635 23 T HA -0.155 4.194 4.350 -0.000 0.000 0.267 23 T C 2.478 177.113 174.700 -0.109 0.000 1.040 23 T CA 1.491 63.559 62.100 -0.054 0.000 1.156 23 T CB -0.215 68.629 68.868 -0.040 0.000 0.863 23 T HN 0.130 nan 8.240 nan 0.000 0.430 24 Q N 0.265 120.016 119.800 -0.082 0.000 2.135 24 Q HA -0.068 4.271 4.340 -0.000 0.000 0.204 24 Q C 2.742 178.673 176.000 -0.114 0.000 0.981 24 Q CA 1.022 56.782 55.803 -0.070 0.000 0.856 24 Q CB -1.129 27.628 28.738 0.032 0.000 0.902 24 Q HN 0.555 nan 8.270 nan 0.000 0.425 25 C N 1.088 120.273 119.300 -0.192 0.000 2.440 25 C HA -0.075 4.384 4.460 -0.000 0.000 0.278 25 C C 2.479 177.265 174.990 -0.339 0.000 1.295 25 C CA 0.373 59.180 59.018 -0.353 0.000 1.738 25 C CB -0.525 26.724 27.740 -0.817 0.000 1.987 25 C HN 0.487 nan 8.230 nan 0.000 0.492 26 E N 1.121 121.159 120.200 -0.271 0.000 2.110 26 E HA -0.135 4.215 4.350 -0.000 0.000 0.193 26 E C 2.189 178.699 176.600 -0.151 0.000 0.988 26 E CA 0.924 57.254 56.400 -0.117 0.000 0.804 26 E CB -0.316 29.360 29.700 -0.040 0.000 0.745 26 E HN 0.640 nan 8.360 nan 0.000 0.458 27 K N 0.591 120.815 120.400 -0.293 0.000 2.057 27 K HA -0.053 4.267 4.320 -0.000 0.000 0.206 27 K C 2.371 178.810 176.600 -0.268 0.000 1.050 27 K CA 0.642 56.590 56.287 -0.565 0.000 0.935 27 K CB -0.360 31.301 32.500 -1.398 0.000 0.715 27 K HN 0.202 nan 8.250 nan 0.000 0.439 28 I N 1.029 121.602 120.570 0.006 0.000 2.208 28 I HA -0.264 3.906 4.170 -0.000 0.000 0.245 28 I C 2.396 178.657 176.117 0.240 0.000 1.097 28 I CA 0.914 62.405 61.300 0.319 0.000 1.363 28 I CB -0.407 37.701 38.000 0.180 0.000 1.051 28 I HN -0.154 nan 8.210 nan 0.000 0.413 29 V N 0.496 120.477 119.914 0.111 0.000 2.287 29 V HA -0.331 3.788 4.120 -0.000 0.000 0.248 29 V C 2.464 178.615 176.094 0.095 0.000 1.053 29 V CA 1.946 64.322 62.300 0.126 0.000 1.027 29 V CB -0.727 31.157 31.823 0.102 0.000 0.646 29 V HN 0.491 nan 8.190 nan 0.000 0.447 30 Q N -0.481 119.340 119.800 0.036 0.000 2.096 30 Q HA -0.271 4.068 4.340 -0.000 0.000 0.204 30 Q C 2.347 178.346 176.000 -0.001 0.000 0.982 30 Q CA 1.957 57.763 55.803 0.004 0.000 0.850 30 Q CB -0.165 28.546 28.738 -0.045 0.000 0.901 30 Q HN 0.584 nan 8.270 nan 0.000 0.422 31 K N -0.563 119.838 120.400 0.001 0.000 2.128 31 K HA -0.053 4.267 4.320 -0.000 0.000 0.202 31 K C 1.072 177.479 176.600 -0.323 0.000 1.050 31 K CA 0.756 56.929 56.287 -0.189 0.000 0.966 31 K CB 0.287 32.614 32.500 -0.289 0.000 0.759 31 K HN 0.152 nan 8.250 nan 0.000 0.454 32 Y N -1.029 119.310 120.300 0.066 0.000 2.442 32 Y HA 0.259 4.809 4.550 -0.000 0.000 0.250 32 Y C 1.185 177.167 175.900 0.137 0.000 1.113 32 Y CA 0.191 58.315 58.100 0.041 0.000 1.273 32 Y CB 1.381 39.779 38.460 -0.104 0.000 1.138 32 Y HN 0.288 nan 8.280 nan 0.000 0.522 33 G N -0.318 108.631 108.800 0.248 0.000 2.155 33 G HA2 -0.338 3.621 3.960 -0.000 0.000 0.257 33 G HA3 -0.338 3.621 3.960 -0.000 0.000 0.257 33 G C -0.126 174.925 174.900 0.251 0.000 0.983 33 G CA -0.115 45.106 45.100 0.203 0.000 0.676 33 G HN 0.224 nan 8.290 nan 0.000 0.528 34 Y N 1.049 121.385 120.300 0.060 0.000 2.385 34 Y HA 0.418 4.968 4.550 -0.001 0.000 0.346 34 Y C 1.597 177.495 175.900 -0.003 0.000 1.270 34 Y CA 0.349 58.449 58.100 0.000 0.000 1.472 34 Y CB 0.452 38.929 38.460 0.029 0.000 1.354 34 Y HN 0.078 nan 8.280 nan 0.000 0.611 35 T N 2.358 116.916 114.554 0.005 0.000 2.743 35 T HA 0.089 4.439 4.350 -0.000 0.000 0.293 35 T C -0.444 174.404 174.700 0.246 0.000 0.945 35 T CA -0.498 61.628 62.100 0.044 0.000 1.030 35 T CB -0.279 68.507 68.868 -0.136 0.000 0.912 35 T HN 0.531 nan 8.240 nan 0.000 0.483 36 H N 4.697 123.849 119.070 0.136 0.000 2.705 36 H HA 0.426 4.981 4.556 -0.001 0.000 0.291 36 H C -0.928 174.488 175.328 0.147 0.000 1.085 36 H CA -0.838 55.299 56.048 0.148 0.000 1.357 36 H CB 0.324 30.150 29.762 0.107 0.000 1.419 36 H HN 0.437 nan 8.280 nan 0.000 0.462 37 L N 4.776 126.101 121.223 0.170 0.000 2.305 37 L HA 0.215 4.555 4.340 -0.000 0.000 0.284 37 L C 0.068 176.938 176.870 -0.000 0.000 1.013 37 L CA -0.633 54.223 54.840 0.027 0.000 0.819 37 L CB 1.817 43.948 42.059 0.120 0.000 1.227 37 L HN 0.484 nan 8.230 nan 0.000 0.417 38 S N 0.442 116.062 115.700 -0.134 0.000 2.437 38 S HA 0.276 4.745 4.470 -0.000 0.000 0.305 38 S C 1.118 175.725 174.600 0.011 0.000 1.109 38 S CA -0.270 57.920 58.200 -0.018 0.000 1.099 38 S CB 1.418 64.587 63.200 -0.051 0.000 1.004 38 S HN 0.757 nan 8.310 nan 0.000 0.475 39 T N 2.885 117.474 114.554 0.058 0.000 2.788 39 T HA 0.004 4.354 4.350 -0.000 0.000 0.268 39 T C 2.024 176.748 174.700 0.040 0.000 1.044 39 T CA 1.261 63.396 62.100 0.058 0.000 1.139 39 T CB -1.054 67.885 68.868 0.119 0.000 0.867 39 T HN 0.743 nan 8.240 nan 0.000 0.454 40 G N 1.559 110.382 108.800 0.038 0.000 2.418 40 G HA2 -0.261 3.698 3.960 -0.000 0.000 0.217 40 G HA3 -0.261 3.698 3.960 -0.000 0.000 0.217 40 G C 1.251 176.158 174.900 0.012 0.000 1.158 40 G CA 1.113 46.228 45.100 0.025 0.000 0.771 40 G HN 0.645 nan 8.290 nan 0.000 0.545 41 D N 0.046 120.446 120.400 0.000 0.000 2.117 41 D HA -0.073 4.567 4.640 -0.000 0.000 0.197 41 D C 2.493 178.786 176.300 -0.012 0.000 0.987 41 D CA 0.684 54.675 54.000 -0.015 0.000 0.829 41 D CB -0.205 40.567 40.800 -0.047 0.000 0.961 41 D HN 0.335 nan 8.370 nan 0.000 0.460 42 L N -0.157 121.060 121.223 -0.010 0.000 2.056 42 L HA -0.113 4.227 4.340 -0.000 0.000 0.207 42 L C 2.548 179.418 176.870 0.001 0.000 1.078 42 L CA 0.615 55.452 54.840 -0.006 0.000 0.749 42 L CB -0.391 41.665 42.059 -0.005 0.000 0.901 42 L HN 0.202 nan 8.230 nan 0.000 0.433 43 L N -0.714 120.514 121.223 0.008 0.000 2.046 43 L HA -0.195 4.144 4.340 -0.000 0.000 0.208 43 L C 2.798 179.672 176.870 0.006 0.000 1.077 43 L CA 1.287 56.133 54.840 0.010 0.000 0.747 43 L CB -0.500 41.568 42.059 0.016 0.000 0.896 43 L HN 0.177 nan 8.230 nan 0.000 0.432 44 R N -0.653 119.849 120.500 0.004 0.000 2.115 44 R HA -0.088 4.252 4.340 -0.000 0.000 0.230 44 R C 2.480 178.780 176.300 0.001 0.000 1.111 44 R CA 1.327 57.429 56.100 0.003 0.000 0.976 44 R CB -0.272 30.030 30.300 0.002 0.000 0.870 44 R HN 0.280 nan 8.270 nan 0.000 0.445 45 S N 0.782 116.481 115.700 -0.001 0.000 2.383 45 S HA -0.155 4.314 4.470 -0.000 0.000 0.227 45 S C 1.738 176.338 174.600 -0.001 0.000 1.026 45 S CA 1.265 59.464 58.200 -0.002 0.000 0.981 45 S CB -0.093 63.104 63.200 -0.004 0.000 0.818 45 S HN 0.277 nan 8.310 nan 0.000 0.472 46 E N 1.434 121.634 120.200 -0.000 0.000 2.106 46 E HA -0.080 4.269 4.350 -0.000 0.000 0.192 46 E C 1.863 178.464 176.600 0.001 0.000 0.984 46 E CA 0.907 57.307 56.400 0.001 0.000 0.806 46 E CB -0.421 29.280 29.700 0.001 0.000 0.750 46 E HN 0.242 nan 8.360 nan 0.000 0.458 47 V N 0.253 120.169 119.914 0.002 0.000 2.287 47 V HA -0.276 3.843 4.120 -0.000 0.000 0.248 47 V C 2.284 178.379 176.094 0.002 0.000 1.053 47 V CA 2.094 64.395 62.300 0.002 0.000 1.027 47 V CB -0.652 31.173 31.823 0.003 0.000 0.646 47 V HN 0.245 nan 8.190 nan 0.000 0.447 48 S N 0.368 116.068 115.700 0.001 0.000 2.474 48 S HA -0.128 4.342 4.470 -0.000 0.000 0.235 48 S C 2.142 176.743 174.600 0.000 0.000 0.997 48 S CA 1.261 59.461 58.200 0.001 0.000 0.949 48 S CB -0.284 62.916 63.200 0.000 0.000 0.766 48 S HN 0.849 nan 8.310 nan 0.000 0.517 49 S N 0.843 116.543 115.700 0.000 0.000 2.447 49 S HA 0.130 4.599 4.470 -0.000 0.000 0.233 49 S C 1.733 176.333 174.600 0.000 0.000 1.006 49 S CA 1.019 59.219 58.200 0.000 0.000 0.957 49 S CB -0.579 62.620 63.200 -0.000 0.000 0.773 49 S HN 0.755 nan 8.310 nan 0.000 0.507 50 G N 1.205 110.006 108.800 0.001 0.000 2.179 50 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.260 50 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.260 50 G C 0.257 175.158 174.900 0.001 0.000 0.977 50 G CA 0.415 45.515 45.100 0.001 0.000 0.641 50 G HN 1.487 nan 8.290 nan 0.000 0.533 51 S N -0.112 115.588 115.700 0.000 0.000 2.576 51 S HA 0.627 5.097 4.470 -0.000 0.000 0.272 51 S C 1.851 176.451 174.600 0.001 0.000 1.352 51 S CA 0.562 58.762 58.200 0.000 0.000 1.021 51 S CB 1.594 64.793 63.200 -0.000 0.000 0.887 51 S HN 1.745 nan 8.310 nan 0.000 0.542 52 A N 2.407 125.227 122.820 0.001 0.000 1.940 52 A HA -0.162 4.158 4.320 -0.000 0.000 0.219 52 A C 2.294 179.878 177.584 0.001 0.000 1.176 52 A CA 1.800 53.838 52.037 0.001 0.000 0.631 52 A CB -0.906 18.094 19.000 0.001 0.000 0.814 52 A HN 1.054 nan 8.150 nan 0.000 0.446 53 R N -0.605 119.895 120.500 0.001 0.000 2.090 53 R HA 0.079 4.419 4.340 -0.000 0.000 0.228 53 R C 2.095 178.397 176.300 0.003 0.000 1.110 53 R CA 1.576 57.677 56.100 0.002 0.000 0.973 53 R CB -1.331 28.970 30.300 0.001 0.000 0.869 53 R HN 0.241 nan 8.270 nan 0.000 0.440 54 G N 1.509 110.311 108.800 0.002 0.000 2.469 54 G HA2 -0.381 3.578 3.960 -0.000 0.000 0.220 54 G HA3 -0.381 3.578 3.960 -0.000 0.000 0.220 54 G C 1.479 176.381 174.900 0.003 0.000 1.136 54 G CA 1.219 46.320 45.100 0.002 0.000 0.759 54 G HN 0.401 nan 8.290 nan 0.000 0.562 55 K N 0.813 121.214 120.400 0.002 0.000 2.057 55 K HA -0.015 4.305 4.320 -0.000 0.000 0.206 55 K C 2.305 178.907 176.600 0.003 0.000 1.050 55 K CA 1.510 57.798 56.287 0.003 0.000 0.935 55 K CB -0.264 32.237 32.500 0.002 0.000 0.715 55 K HN 0.166 nan 8.250 nan 0.000 0.439 56 K N 0.723 121.124 120.400 0.003 0.000 2.057 56 K HA -0.009 4.311 4.320 -0.000 0.000 0.207 56 K C 1.898 178.500 176.600 0.004 0.000 1.049 56 K CA 1.589 57.878 56.287 0.003 0.000 0.931 56 K CB -0.449 32.053 32.500 0.003 0.000 0.714 56 K HN 0.270 nan 8.250 nan 0.000 0.440 57 L N 0.040 121.266 121.223 0.005 0.000 2.083 57 L HA -0.149 4.191 4.340 -0.000 0.000 0.209 57 L C 2.517 179.390 176.870 0.006 0.000 1.083 57 L CA 1.460 56.304 54.840 0.007 0.000 0.752 57 L CB -0.663 41.400 42.059 0.007 0.000 0.899 57 L HN 0.241 nan 8.230 nan 0.000 0.433 58 S N -0.350 115.353 115.700 0.005 0.000 2.356 58 S HA -0.263 4.207 4.470 -0.000 0.000 0.223 58 S C 1.985 176.588 174.600 0.005 0.000 1.032 58 S CA 1.724 59.927 58.200 0.005 0.000 1.005 58 S CB -0.146 63.057 63.200 0.004 0.000 0.867 58 S HN 0.465 nan 8.310 nan 0.000 0.449 59 E N 0.167 120.370 120.200 0.005 0.000 2.085 59 E HA -0.159 4.190 4.350 -0.000 0.000 0.194 59 E C 2.008 178.611 176.600 0.005 0.000 0.994 59 E CA 1.502 57.905 56.400 0.005 0.000 0.801 59 E CB -0.242 29.460 29.700 0.004 0.000 0.743 59 E HN 0.629 nan 8.360 nan 0.000 0.453 60 I N 0.489 121.062 120.570 0.006 0.000 2.179 60 I HA -0.300 3.869 4.170 -0.000 0.000 0.242 60 I C 2.648 178.769 176.117 0.007 0.000 1.088 60 I CA 1.105 62.408 61.300 0.006 0.000 1.357 60 I CB -0.204 37.800 38.000 0.006 0.000 1.051 60 I HN 0.212 nan 8.210 nan 0.000 0.409 61 M N -0.189 119.415 119.600 0.007 0.000 2.213 61 M HA -0.194 4.285 4.480 -0.000 0.000 0.263 61 M C 1.909 178.214 176.300 0.007 0.000 1.062 61 M CA 1.667 56.971 55.300 0.008 0.000 1.105 61 M CB -0.440 32.164 32.600 0.008 0.000 1.385 61 M HN 0.204 nan 8.290 nan 0.000 0.417 62 E N 0.303 120.507 120.200 0.007 0.000 2.358 62 E HA -0.094 4.255 4.350 -0.000 0.000 0.195 62 E C 1.420 178.024 176.600 0.008 0.000 1.010 62 E CA 0.635 57.039 56.400 0.007 0.000 0.856 62 E CB 0.107 29.810 29.700 0.006 0.000 0.795 62 E HN 0.466 nan 8.360 nan 0.000 0.504 63 K N -0.340 120.065 120.400 0.008 0.000 2.444 63 K HA 0.076 4.395 4.320 -0.000 0.000 0.193 63 K C 0.902 177.509 176.600 0.012 0.000 1.024 63 K CA 0.431 56.724 56.287 0.009 0.000 1.077 63 K CB 0.652 33.157 32.500 0.008 0.000 0.833 63 K HN 0.176 nan 8.250 nan 0.000 0.517 64 G N 1.777 110.584 108.800 0.011 0.000 2.179 64 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.257 64 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.257 64 G C -0.134 174.775 174.900 0.014 0.000 1.010 64 G CA 0.177 45.285 45.100 0.014 0.000 0.736 64 G HN 0.170 nan 8.290 nan 0.000 0.513 65 Q N -0.778 119.029 119.800 0.010 0.000 2.180 65 Q HA 0.644 4.984 4.340 -0.000 0.000 0.241 65 Q C 1.011 177.014 176.000 0.004 0.000 0.970 65 Q CA -0.771 55.036 55.803 0.007 0.000 0.919 65 Q CB 0.984 29.726 28.738 0.005 0.000 1.222 65 Q HN 0.389 nan 8.270 nan 0.000 0.482 66 L N 0.887 122.109 121.223 -0.002 0.000 2.380 66 L HA 0.214 4.554 4.340 -0.000 0.000 0.273 66 L C 0.113 176.982 176.870 -0.001 0.000 1.138 66 L CA -0.618 54.218 54.840 -0.007 0.000 0.832 66 L CB 0.635 42.679 42.059 -0.024 0.000 1.124 66 L HN 0.216 nan 8.230 nan 0.000 0.454 67 V N 4.365 124.283 119.914 0.006 0.000 2.843 67 V HA 0.079 4.199 4.120 -0.000 0.000 0.305 67 V C -1.760 174.341 176.094 0.013 0.000 1.065 67 V CA -1.183 61.125 62.300 0.012 0.000 1.116 67 V CB 0.536 32.371 31.823 0.020 0.000 0.968 67 V HN 0.674 nan 8.190 nan 0.000 0.487 68 P HA -0.002 nan 4.420 nan 0.000 0.264 68 P C 0.824 178.142 177.300 0.029 0.000 1.183 68 P CA 0.208 63.316 63.100 0.013 0.000 0.763 68 P CB 0.456 32.163 31.700 0.011 0.000 0.807 69 L N 2.884 124.125 121.223 0.030 0.000 2.012 69 L HA -0.226 4.113 4.340 -0.000 0.000 0.210 69 L C 2.179 179.098 176.870 0.081 0.000 1.073 69 L CA 1.793 56.671 54.840 0.065 0.000 0.748 69 L CB -0.324 41.762 42.059 0.045 0.000 0.891 69 L HN 0.433 nan 8.230 nan 0.000 0.431 70 E N -0.902 119.326 120.200 0.047 0.000 2.085 70 E HA -0.238 4.112 4.350 -0.000 0.000 0.194 70 E C 1.897 178.513 176.600 0.027 0.000 0.994 70 E CA 1.969 58.389 56.400 0.033 0.000 0.801 70 E CB -0.048 29.662 29.700 0.017 0.000 0.743 70 E HN 0.548 nan 8.360 nan 0.000 0.453 71 T N 0.348 114.918 114.554 0.026 0.000 2.652 71 T HA -0.162 4.188 4.350 -0.000 0.000 0.267 71 T C 1.904 176.620 174.700 0.027 0.000 1.039 71 T CA 1.559 63.672 62.100 0.020 0.000 1.153 71 T CB -0.265 68.615 68.868 0.019 0.000 0.863 71 T HN 0.037 nan 8.240 nan 0.000 0.428 72 V N 1.169 121.116 119.914 0.054 0.000 2.307 72 V HA -0.078 4.041 4.120 -0.000 0.000 0.245 72 V C 2.393 178.511 176.094 0.039 0.000 1.045 72 V CA 1.200 63.544 62.300 0.074 0.000 1.024 72 V CB -0.621 31.294 31.823 0.154 0.000 0.651 72 V HN 0.293 nan 8.190 nan 0.000 0.449 73 L N 0.363 121.618 121.223 0.054 0.000 2.056 73 L HA -0.136 4.203 4.340 -0.000 0.000 0.207 73 L C 2.054 178.882 176.870 -0.069 0.000 1.078 73 L CA 1.963 56.784 54.840 -0.033 0.000 0.749 73 L CB -0.950 41.132 42.059 0.038 0.000 0.901 73 L HN 0.301 nan 8.230 nan 0.000 0.433 74 D N -0.873 119.506 120.400 -0.036 0.000 2.123 74 D HA -0.225 4.415 4.640 -0.000 0.000 0.196 74 D C 2.279 178.548 176.300 -0.052 0.000 0.992 74 D CA 1.628 55.601 54.000 -0.046 0.000 0.833 74 D CB -0.148 40.636 40.800 -0.027 0.000 0.954 74 D HN 0.352 nan 8.370 nan 0.000 0.455 75 M N -0.335 119.243 119.600 -0.037 0.000 2.175 75 M HA -0.124 4.356 4.480 -0.000 0.000 0.264 75 M C 2.049 178.317 176.300 -0.052 0.000 1.063 75 M CA 0.683 55.963 55.300 -0.034 0.000 1.119 75 M CB -0.063 32.527 32.600 -0.016 0.000 1.377 75 M HN 0.035 nan 8.290 nan 0.000 0.415 76 L N 0.340 121.517 121.223 -0.076 0.000 2.027 76 L HA -0.169 4.171 4.340 -0.000 0.000 0.206 76 L C 2.476 179.265 176.870 -0.134 0.000 1.074 76 L CA 1.849 56.627 54.840 -0.103 0.000 0.745 76 L CB -0.695 41.266 42.059 -0.164 0.000 0.898 76 L HN 0.188 nan 8.230 nan 0.000 0.433 77 R N -0.500 119.906 120.500 -0.157 0.000 2.094 77 R HA -0.205 4.135 4.340 -0.000 0.000 0.239 77 R C 1.905 178.126 176.300 -0.132 0.000 1.137 77 R CA 2.133 58.124 56.100 -0.182 0.000 0.943 77 R CB -0.388 29.811 30.300 -0.168 0.000 0.850 77 R HN 0.430 nan 8.270 nan 0.000 0.433 78 D N 0.019 120.365 120.400 -0.089 0.000 2.144 78 D HA -0.134 4.506 4.640 -0.000 0.000 0.199 78 D C 1.700 177.973 176.300 -0.045 0.000 0.984 78 D CA 1.471 55.436 54.000 -0.059 0.000 0.834 78 D CB -0.288 40.488 40.800 -0.041 0.000 0.955 78 D HN 0.405 nan 8.370 nan 0.000 0.465 79 A N 0.572 123.364 122.820 -0.046 0.000 1.933 79 A HA -0.148 4.171 4.320 -0.000 0.000 0.218 79 A C 2.258 179.841 177.584 -0.003 0.000 1.175 79 A CA 1.249 53.277 52.037 -0.015 0.000 0.628 79 A CB -0.503 18.491 19.000 -0.011 0.000 0.814 79 A HN 0.149 nan 8.150 nan 0.000 0.444 80 M N -0.868 118.665 119.600 -0.112 0.000 2.086 80 M HA -0.120 4.359 4.480 -0.000 0.000 0.261 80 M C 2.060 178.328 176.300 -0.052 0.000 1.067 80 M CA 1.374 56.527 55.300 -0.245 0.000 1.116 80 M CB -0.472 31.785 32.600 -0.571 0.000 1.348 80 M HN 0.215 nan 8.290 nan 0.000 0.407 81 V N 0.478 120.356 119.914 -0.059 0.000 2.515 81 V HA -0.207 3.913 4.120 -0.000 0.000 0.250 81 V C 2.563 178.674 176.094 0.029 0.000 1.058 81 V CA 1.823 64.114 62.300 -0.016 0.000 1.064 81 V CB -1.051 30.748 31.823 -0.040 0.000 0.675 81 V HN 0.517 nan 8.190 nan 0.000 0.461 82 A N -0.838 122.001 122.820 0.032 0.000 2.067 82 A HA -0.110 4.209 4.320 -0.000 0.000 0.219 82 A C 2.123 179.751 177.584 0.072 0.000 1.158 82 A CA 1.256 53.318 52.037 0.042 0.000 0.661 82 A CB -0.131 18.888 19.000 0.032 0.000 0.801 82 A HN 0.430 nan 8.150 nan 0.000 0.452 83 K N -1.144 119.338 120.400 0.136 0.000 2.373 83 K HA 0.193 4.513 4.320 -0.000 0.000 0.200 83 K C 1.502 178.206 176.600 0.173 0.000 1.054 83 K CA 0.513 56.896 56.287 0.160 0.000 1.065 83 K CB 0.019 32.664 32.500 0.242 0.000 0.886 83 K HN 0.257 nan 8.250 nan 0.000 0.546 84 V N 2.409 122.460 119.914 0.228 0.000 2.515 84 V HA -0.179 3.941 4.120 -0.000 0.000 0.250 84 V C 1.395 177.538 176.094 0.081 0.000 1.058 84 V CA 1.628 64.067 62.300 0.231 0.000 1.064 84 V CB -0.278 31.673 31.823 0.214 0.000 0.675 84 V HN 0.304 nan 8.190 nan 0.000 0.461 85 N N 0.470 119.200 118.700 0.050 0.000 2.453 85 N HA -0.092 4.647 4.740 -0.000 0.000 0.183 85 N C 1.588 177.095 175.510 -0.005 0.000 1.041 85 N CA 1.863 54.924 53.050 0.018 0.000 0.900 85 N CB -0.039 38.457 38.487 0.016 0.000 0.961 85 N HN 0.786 nan 8.380 nan 0.000 0.443 86 T N -4.149 110.395 114.554 -0.016 0.000 3.003 86 T HA 0.146 4.495 4.350 -0.000 0.000 0.261 86 T C 0.733 175.377 174.700 -0.093 0.000 1.003 86 T CA -0.458 61.618 62.100 -0.040 0.000 0.917 86 T CB 0.396 69.250 68.868 -0.023 0.000 1.084 86 T HN -0.085 nan 8.240 nan 0.000 0.522 87 S N 0.929 116.534 115.700 -0.157 0.000 2.580 87 S HA 0.307 4.777 4.470 -0.000 0.000 0.274 87 S C 0.866 175.270 174.600 -0.327 0.000 1.329 87 S CA -0.636 57.363 58.200 -0.334 0.000 1.036 87 S CB 0.841 63.611 63.200 -0.716 0.000 0.919 87 S HN 0.409 nan 8.310 nan 0.000 0.515 88 K N 2.348 122.533 120.400 -0.358 0.000 2.404 88 K HA 0.310 4.629 4.320 -0.000 0.000 0.194 88 K C 0.731 176.906 176.600 -0.707 0.000 1.023 88 K CA 0.294 56.377 56.287 -0.340 0.000 1.094 88 K CB 0.320 32.727 32.500 -0.155 0.000 0.841 88 K HN 0.782 nan 8.250 nan 0.000 0.523 89 G N 0.693 108.908 108.800 -0.974 0.000 2.352 89 G HA2 0.173 4.133 3.960 -0.000 0.000 0.305 89 G HA3 0.173 4.133 3.960 -0.000 0.000 0.305 89 G C -1.850 172.447 174.900 -1.005 0.000 1.537 89 G CA -1.096 43.204 45.100 -1.333 0.000 0.959 89 G HN 0.011 nan 8.290 nan 0.000 0.668 90 F N 0.083 119.904 119.950 -0.215 0.000 2.458 90 F HA 0.670 5.197 4.527 -0.000 0.000 0.336 90 F C 0.583 176.526 175.800 0.238 0.000 1.114 90 F CA -0.805 57.234 58.000 0.065 0.000 0.987 90 F CB 2.144 41.189 39.000 0.075 0.000 1.130 90 F HN 0.239 nan 8.300 nan 0.000 0.458 91 L N 5.348 126.839 121.223 0.448 0.000 2.276 91 L HA 0.412 4.752 4.340 -0.000 0.000 0.286 91 L C -0.724 176.357 176.870 0.352 0.000 1.024 91 L CA -0.603 54.449 54.840 0.353 0.000 0.826 91 L CB 0.865 43.089 42.059 0.275 0.000 1.211 91 L HN 0.434 nan 8.230 nan 0.000 0.422 92 I N 2.699 123.450 120.570 0.302 0.000 2.282 92 I HA 0.123 4.293 4.170 -0.000 0.000 0.290 92 I C 0.057 176.309 176.117 0.224 0.000 1.090 92 I CA -0.175 61.279 61.300 0.257 0.000 1.231 92 I CB 0.717 38.862 38.000 0.242 0.000 1.434 92 I HN 0.520 nan 8.210 nan 0.000 0.487 93 D N 5.384 125.927 120.400 0.238 0.000 2.339 93 D HA 0.406 5.045 4.640 -0.000 0.000 0.241 93 D C 1.141 177.533 176.300 0.152 0.000 1.183 93 D CA 0.328 54.456 54.000 0.213 0.000 0.859 93 D CB 0.894 41.908 40.800 0.357 0.000 1.067 93 D HN 0.832 nan 8.370 nan 0.000 0.484 94 G N 3.155 112.019 108.800 0.106 0.000 2.132 94 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.234 94 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.234 94 G C -0.320 174.612 174.900 0.053 0.000 0.989 94 G CA 0.240 45.382 45.100 0.069 0.000 0.676 94 G HN 0.564 nan 8.290 nan 0.000 0.522 95 Y N 1.151 121.371 120.300 -0.132 0.000 2.457 95 Y HA 0.619 5.169 4.550 -0.000 0.000 0.343 95 Y C -2.481 173.048 175.900 -0.619 0.000 0.994 95 Y CA -2.170 55.757 58.100 -0.289 0.000 1.031 95 Y CB 2.930 41.246 38.460 -0.240 0.000 1.246 95 Y HN 0.059 nan 8.280 nan 0.000 0.449 96 P HA 0.310 nan 4.420 nan 0.000 0.284 96 P C -0.607 176.365 177.300 -0.547 0.000 1.258 96 P CA -0.360 62.115 63.100 -1.042 0.000 0.824 96 P CB 1.756 32.959 31.700 -0.828 0.000 1.038 97 R N 0.647 120.843 120.500 -0.507 0.000 2.265 97 R HA 0.237 4.577 4.340 -0.000 0.000 0.194 97 R C 0.468 176.621 176.300 -0.245 0.000 0.931 97 R CA 0.467 56.402 56.100 -0.275 0.000 1.032 97 R CB 0.744 30.926 30.300 -0.198 0.000 0.980 97 R HN 0.614 nan 8.270 nan 0.000 0.497 98 E N -0.494 119.532 120.200 -0.289 0.000 2.408 98 E HA 0.161 4.511 4.350 -0.000 0.000 0.275 98 E C 0.610 177.048 176.600 -0.269 0.000 0.935 98 E CA -0.500 55.758 56.400 -0.237 0.000 0.775 98 E CB 2.770 32.353 29.700 -0.195 0.000 1.277 98 E HN -0.317 nan 8.360 nan 0.000 0.455 99 V N 1.451 121.195 119.914 -0.283 0.000 2.282 99 V HA -0.332 3.788 4.120 -0.000 0.000 0.249 99 V C 2.349 178.217 176.094 -0.376 0.000 1.057 99 V CA 2.382 64.421 62.300 -0.435 0.000 1.032 99 V CB -0.428 31.098 31.823 -0.496 0.000 0.645 99 V HN 0.741 nan 8.190 nan 0.000 0.447 100 Q N -0.735 118.916 119.800 -0.249 0.000 2.181 100 Q HA -0.293 4.047 4.340 -0.000 0.000 0.205 100 Q C 2.332 178.272 176.000 -0.101 0.000 0.980 100 Q CA 1.935 57.645 55.803 -0.156 0.000 0.862 100 Q CB -0.077 28.597 28.738 -0.106 0.000 0.905 100 Q HN 0.710 nan 8.270 nan 0.000 0.429 101 Q N -1.038 118.663 119.800 -0.165 0.000 2.084 101 Q HA -0.131 4.209 4.340 -0.000 0.000 0.202 101 Q C 2.020 178.038 176.000 0.029 0.000 0.978 101 Q CA 1.239 56.945 55.803 -0.161 0.000 0.844 101 Q CB -0.215 28.129 28.738 -0.657 0.000 0.898 101 Q HN 0.552 nan 8.270 nan 0.000 0.426 102 G N 0.897 109.668 108.800 -0.048 0.000 2.418 102 G HA2 -0.270 3.689 3.960 -0.000 0.000 0.217 102 G HA3 -0.270 3.689 3.960 -0.000 0.000 0.217 102 G C 1.066 176.163 174.900 0.329 0.000 1.158 102 G CA 0.750 45.989 45.100 0.231 0.000 0.771 102 G HN 0.324 nan 8.290 nan 0.000 0.545 103 E N 0.239 120.511 120.200 0.119 0.000 2.051 103 E HA -0.117 4.233 4.350 -0.000 0.000 0.192 103 E C 2.506 179.211 176.600 0.175 0.000 0.991 103 E CA 0.982 57.462 56.400 0.133 0.000 0.799 103 E CB -0.036 29.667 29.700 0.004 0.000 0.748 103 E HN 0.340 nan 8.360 nan 0.000 0.449 104 E N 0.295 120.592 120.200 0.162 0.000 2.072 104 E HA -0.166 4.184 4.350 -0.000 0.000 0.191 104 E C 1.873 178.605 176.600 0.220 0.000 0.985 104 E CA 0.658 57.154 56.400 0.161 0.000 0.801 104 E CB -0.289 29.493 29.700 0.137 0.000 0.750 104 E HN 0.258 nan 8.360 nan 0.000 0.452 105 F N 2.169 122.234 119.950 0.192 0.000 2.102 105 F HA -0.184 4.343 4.527 -0.001 0.000 0.298 105 F C 2.209 178.110 175.800 0.170 0.000 1.105 105 F CA 1.588 59.696 58.000 0.180 0.000 1.239 105 F CB 0.131 39.321 39.000 0.317 0.000 0.991 105 F HN -0.023 nan 8.300 nan 0.000 0.474 106 E N -0.126 120.391 120.200 0.529 0.000 2.085 106 E HA -0.277 4.073 4.350 -0.000 0.000 0.194 106 E C 2.285 178.985 176.600 0.166 0.000 0.994 106 E CA 1.277 57.890 56.400 0.355 0.000 0.801 106 E CB -0.262 29.657 29.700 0.366 0.000 0.743 106 E HN 0.378 nan 8.360 nan 0.000 0.453 107 R N 0.625 121.205 120.500 0.133 0.000 2.092 107 R HA -0.067 4.273 4.340 -0.000 0.000 0.231 107 R C 2.059 178.366 176.300 0.011 0.000 1.119 107 R CA 1.265 57.405 56.100 0.067 0.000 0.970 107 R CB 0.182 30.519 30.300 0.062 0.000 0.864 107 R HN 0.020 nan 8.270 nan 0.000 0.440 108 R N -1.176 119.306 120.500 -0.029 0.000 2.195 108 R HA 0.227 4.567 4.340 -0.000 0.000 0.197 108 R C 1.858 178.053 176.300 -0.175 0.000 0.990 108 R CA 0.588 56.634 56.100 -0.090 0.000 1.048 108 R CB 0.381 30.625 30.300 -0.094 0.000 0.997 108 R HN 0.222 nan 8.270 nan 0.000 0.502 109 I N -1.255 119.132 120.570 -0.305 0.000 3.393 109 I HA 0.291 4.460 4.170 -0.000 0.000 0.250 109 I C 1.005 176.957 176.117 -0.275 0.000 1.122 109 I CA 0.321 61.355 61.300 -0.443 0.000 1.484 109 I CB 0.721 38.128 38.000 -0.988 0.000 1.468 109 I HN 0.173 nan 8.210 nan 0.000 0.461 110 G N 0.073 108.758 108.800 -0.192 0.000 2.340 110 G HA2 0.347 4.306 3.960 -0.000 0.000 0.299 110 G HA3 0.347 4.306 3.960 -0.000 0.000 0.299 110 G C -1.971 173.069 174.900 0.233 0.000 1.291 110 G CA -0.510 44.613 45.100 0.038 0.000 0.841 110 G HN -0.087 nan 8.290 nan 0.000 0.500 111 Q N 0.820 120.717 119.800 0.163 0.000 2.312 111 Q HA 0.483 4.823 4.340 -0.000 0.000 0.263 111 Q C -2.413 173.588 176.000 0.002 0.000 0.995 111 Q CA -1.760 54.118 55.803 0.126 0.000 0.853 111 Q CB 2.398 31.186 28.738 0.083 0.000 1.300 111 Q HN 0.463 nan 8.270 nan 0.000 0.448 112 P HA 0.147 nan 4.420 nan 0.000 0.275 112 P C 0.029 177.203 177.300 -0.211 0.000 1.227 112 P CA -0.114 62.726 63.100 -0.434 0.000 0.781 112 P CB 1.038 32.150 31.700 -0.979 0.000 0.906 113 T N 1.400 115.857 114.554 -0.161 0.000 2.978 113 T HA 0.102 4.452 4.350 -0.000 0.000 0.262 113 T C 0.556 175.193 174.700 -0.105 0.000 1.063 113 T CA 0.955 63.005 62.100 -0.084 0.000 1.140 113 T CB -0.196 68.656 68.868 -0.027 0.000 0.886 113 T HN 0.261 nan 8.240 nan 0.000 0.470 114 L N 0.119 121.241 121.223 -0.168 0.000 2.545 114 L HA 0.549 4.889 4.340 -0.000 0.000 0.258 114 L C -1.927 174.826 176.870 -0.195 0.000 0.942 114 L CA -0.736 54.014 54.840 -0.150 0.000 0.855 114 L CB 2.140 44.132 42.059 -0.111 0.000 1.374 114 L HN 0.033 nan 8.230 nan 0.000 0.411 115 L N 4.644 125.778 121.223 -0.149 0.000 2.276 115 L HA 0.559 4.898 4.340 -0.000 0.000 0.286 115 L C -1.174 175.681 176.870 -0.024 0.000 1.024 115 L CA -0.741 54.051 54.840 -0.081 0.000 0.826 115 L CB 1.195 43.182 42.059 -0.119 0.000 1.211 115 L HN 0.686 nan 8.230 nan 0.000 0.422 116 L N 6.039 127.267 121.223 0.008 0.000 2.278 116 L HA 0.274 4.614 4.340 -0.000 0.000 0.287 116 L C -1.069 175.882 176.870 0.135 0.000 1.072 116 L CA 0.068 54.923 54.840 0.025 0.000 0.819 116 L CB 0.628 42.691 42.059 0.007 0.000 1.176 116 L HN 0.500 nan 8.230 nan 0.000 0.435 117 Y N 5.808 126.105 120.300 -0.004 0.000 2.454 117 Y HA 0.397 4.947 4.550 -0.000 0.000 0.345 117 Y C -0.634 175.294 175.900 0.046 0.000 0.970 117 Y CA -1.337 56.784 58.100 0.035 0.000 1.204 117 Y CB 0.864 39.351 38.460 0.045 0.000 1.122 117 Y HN 0.321 nan 8.280 nan 0.000 0.514 118 V N 6.821 126.806 119.914 0.119 0.000 2.338 118 V HA 0.081 4.200 4.120 -0.000 0.000 0.255 118 V C -0.112 175.861 176.094 -0.202 0.000 1.082 118 V CA -0.451 61.823 62.300 -0.042 0.000 0.951 118 V CB 0.292 32.127 31.823 0.020 0.000 1.102 118 V HN 0.602 nan 8.190 nan 0.000 0.489 119 D N 4.579 124.717 120.400 -0.437 0.000 2.428 119 D HA 0.554 5.194 4.640 -0.000 0.000 0.221 119 D C 0.035 176.213 176.300 -0.203 0.000 1.123 119 D CA 0.059 53.726 54.000 -0.556 0.000 0.869 119 D CB 1.376 41.692 40.800 -0.806 0.000 1.032 119 D HN 0.626 nan 8.370 nan 0.000 0.506 120 A N 2.662 125.421 122.820 -0.102 0.000 2.340 120 A HA 0.760 5.080 4.320 -0.000 0.000 0.331 120 A C 0.600 178.208 177.584 0.040 0.000 1.140 120 A CA -0.480 51.533 52.037 -0.041 0.000 0.801 120 A CB 1.347 20.308 19.000 -0.064 0.000 1.234 120 A HN 0.522 nan 8.150 nan 0.000 0.469 121 G N 0.783 109.615 108.800 0.052 0.000 2.539 121 G HA2 0.473 4.432 3.960 -0.000 0.000 0.258 121 G HA3 0.473 4.432 3.960 -0.000 0.000 0.258 121 G C -1.310 173.659 174.900 0.115 0.000 1.202 121 G CA -1.024 44.138 45.100 0.103 0.000 0.851 121 G HN 0.476 nan 8.290 nan 0.000 0.556 122 P HA -0.026 nan 4.420 nan 0.000 0.223 122 P C 0.885 178.233 177.300 0.080 0.000 1.151 122 P CA 0.928 64.128 63.100 0.166 0.000 0.787 122 P CB 0.505 32.325 31.700 0.201 0.000 0.788 123 E N -0.360 119.873 120.200 0.055 0.000 2.072 123 E HA -0.077 4.272 4.350 -0.000 0.000 0.190 123 E C 2.133 178.747 176.600 0.022 0.000 0.982 123 E CA 1.477 57.896 56.400 0.032 0.000 0.803 123 E CB -1.340 28.374 29.700 0.023 0.000 0.755 123 E HN 0.184 nan 8.360 nan 0.000 0.453 124 T N 0.725 115.291 114.554 0.020 0.000 2.708 124 T HA -0.142 4.208 4.350 -0.000 0.000 0.266 124 T C 1.870 176.569 174.700 -0.002 0.000 1.037 124 T CA 1.290 63.394 62.100 0.006 0.000 1.146 124 T CB -0.196 68.674 68.868 0.002 0.000 0.865 124 T HN 0.104 nan 8.240 nan 0.000 0.435 125 M N 0.778 120.376 119.600 -0.004 0.000 2.117 125 M HA -0.117 4.363 4.480 -0.000 0.000 0.262 125 M C 2.601 178.894 176.300 -0.012 0.000 1.065 125 M CA 1.465 56.749 55.300 -0.026 0.000 1.114 125 M CB -0.758 31.814 32.600 -0.047 0.000 1.361 125 M HN 0.228 nan 8.290 nan 0.000 0.408 126 T N -0.358 114.201 114.554 0.008 0.000 2.746 126 T HA -0.207 4.143 4.350 -0.000 0.000 0.267 126 T C 1.666 176.369 174.700 0.005 0.000 1.039 126 T CA 1.523 63.630 62.100 0.011 0.000 1.142 126 T CB -0.277 68.605 68.868 0.023 0.000 0.866 126 T HN 0.306 nan 8.240 nan 0.000 0.444 127 Q N 1.364 121.167 119.800 0.005 0.000 2.084 127 Q HA -0.041 4.299 4.340 -0.000 0.000 0.202 127 Q C 2.247 178.246 176.000 -0.002 0.000 0.978 127 Q CA 1.632 57.436 55.803 0.002 0.000 0.844 127 Q CB -0.223 28.517 28.738 0.003 0.000 0.898 127 Q HN 0.435 nan 8.270 nan 0.000 0.426 128 R N -0.655 119.842 120.500 -0.006 0.000 2.092 128 R HA -0.003 4.336 4.340 -0.000 0.000 0.231 128 R C 2.329 178.624 176.300 -0.009 0.000 1.119 128 R CA 1.398 57.492 56.100 -0.009 0.000 0.970 128 R CB -0.240 30.050 30.300 -0.015 0.000 0.864 128 R HN 0.295 nan 8.270 nan 0.000 0.440 129 L N 0.259 121.476 121.223 -0.010 0.000 2.179 129 L HA -0.079 4.261 4.340 -0.000 0.000 0.208 129 L C 2.231 179.099 176.870 -0.003 0.000 1.096 129 L CA 0.735 55.571 54.840 -0.008 0.000 0.779 129 L CB -0.305 41.748 42.059 -0.010 0.000 0.922 129 L HN 0.167 nan 8.230 nan 0.000 0.443 130 L N 0.039 121.262 121.223 -0.001 0.000 2.046 130 L HA -0.229 4.111 4.340 -0.000 0.000 0.208 130 L C 2.710 179.580 176.870 0.001 0.000 1.077 130 L CA 1.122 55.963 54.840 0.001 0.000 0.747 130 L CB -0.389 41.672 42.059 0.003 0.000 0.896 130 L HN 0.198 nan 8.230 nan 0.000 0.432 131 K N 0.664 121.063 120.400 -0.001 0.000 2.026 131 K HA -0.208 4.112 4.320 -0.000 0.000 0.208 131 K C 2.186 178.785 176.600 -0.001 0.000 1.048 131 K CA 1.473 57.759 56.287 -0.001 0.000 0.929 131 K CB -0.225 32.273 32.500 -0.002 0.000 0.713 131 K HN 0.025 nan 8.250 nan 0.000 0.439 132 R N -0.627 119.872 120.500 -0.002 0.000 2.091 132 R HA -0.081 4.258 4.340 -0.000 0.000 0.238 132 R C 2.159 178.459 176.300 -0.001 0.000 1.136 132 R CA 1.889 57.988 56.100 -0.002 0.000 0.959 132 R CB -0.844 29.455 30.300 -0.003 0.000 0.856 132 R HN 0.380 nan 8.270 nan 0.000 0.437 133 G N -0.062 108.738 108.800 -0.000 0.000 2.498 133 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.219 133 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.219 133 G C 0.968 175.869 174.900 0.001 0.000 1.119 133 G CA 0.460 45.560 45.100 0.001 0.000 0.766 133 G HN 0.452 nan 8.290 nan 0.000 0.552 134 E N -0.487 119.713 120.200 0.001 0.000 2.268 134 E HA -0.057 4.293 4.350 -0.000 0.000 0.195 134 E C 2.492 179.092 176.600 0.001 0.000 0.995 134 E CA 1.426 57.827 56.400 0.001 0.000 0.836 134 E CB 0.197 29.897 29.700 0.001 0.000 0.763 134 E HN 0.644 nan 8.360 nan 0.000 0.491 135 T N -4.338 110.217 114.554 0.001 0.000 3.168 135 T HA 0.059 4.408 4.350 -0.000 0.000 0.261 135 T C 0.777 175.478 174.700 0.001 0.000 0.931 135 T CA 0.177 62.278 62.100 0.001 0.000 0.949 135 T CB 0.563 69.431 68.868 0.000 0.000 1.229 135 T HN 0.030 nan 8.240 nan 0.000 0.504 136 S N 0.720 116.420 115.700 0.001 0.000 2.630 136 S HA 0.588 5.058 4.470 -0.000 0.000 0.173 136 S C 0.337 174.938 174.600 0.001 0.000 1.048 136 S CA -0.549 57.651 58.200 0.001 0.000 1.172 136 S CB 0.148 63.348 63.200 0.001 0.000 1.638 136 S HN 0.757 nan 8.310 nan 0.000 0.429 137 G N 1.528 110.329 108.800 0.001 0.000 2.444 137 G HA2 0.505 4.464 3.960 -0.000 0.000 0.268 137 G HA3 0.505 4.464 3.960 -0.000 0.000 0.268 137 G C 0.068 174.969 174.900 0.002 0.000 1.203 137 G CA -0.860 44.241 45.100 0.001 0.000 0.835 137 G HN 0.535 nan 8.290 nan 0.000 0.543 138 R N 0.005 120.506 120.500 0.002 0.000 2.637 138 R HA 0.151 4.491 4.340 -0.000 0.000 0.269 138 R C 1.795 178.096 176.300 0.003 0.000 1.089 138 R CA -0.202 55.900 56.100 0.002 0.000 1.177 138 R CB 1.091 31.392 30.300 0.002 0.000 1.091 138 R HN 0.435 nan 8.270 nan 0.000 0.540 139 V N -1.112 118.804 119.914 0.003 0.000 2.594 139 V HA -0.187 3.932 4.120 -0.000 0.000 0.253 139 V C 1.448 177.545 176.094 0.004 0.000 1.069 139 V CA 1.984 64.286 62.300 0.003 0.000 1.082 139 V CB -0.698 31.127 31.823 0.004 0.000 0.680 139 V HN 0.847 nan 8.190 nan 0.000 0.469 140 D N -0.580 119.823 120.400 0.004 0.000 2.349 140 D HA -0.100 4.539 4.640 -0.000 0.000 0.224 140 D C 1.109 177.411 176.300 0.003 0.000 1.029 140 D CA 0.579 54.582 54.000 0.004 0.000 0.879 140 D CB -0.283 40.519 40.800 0.004 0.000 0.906 140 D HN 0.443 nan 8.370 nan 0.000 0.528 141 D N 0.406 120.807 120.400 0.002 0.000 2.340 141 D HA -0.049 4.590 4.640 -0.000 0.000 0.220 141 D C 0.541 176.843 176.300 0.004 0.000 1.039 141 D CA -0.118 53.883 54.000 0.002 0.000 0.866 141 D CB -0.343 40.458 40.800 0.001 0.000 0.913 141 D HN 0.239 nan 8.370 nan 0.000 0.523 142 N N 1.891 120.594 118.700 0.005 0.000 2.293 142 N HA -0.132 4.608 4.740 -0.000 0.000 0.253 142 N C 1.307 176.821 175.510 0.008 0.000 1.248 142 N CA 0.377 53.430 53.050 0.006 0.000 0.845 142 N CB 0.998 39.489 38.487 0.006 0.000 1.073 142 N HN 0.249 nan 8.380 nan 0.000 0.464 143 E N 2.441 122.646 120.200 0.008 0.000 2.153 143 E HA -0.243 4.106 4.350 -0.000 0.000 0.194 143 E C 1.514 178.122 176.600 0.014 0.000 0.988 143 E CA 1.792 58.198 56.400 0.010 0.000 0.811 143 E CB -0.269 29.437 29.700 0.010 0.000 0.746 143 E HN 0.741 nan 8.360 nan 0.000 0.466 144 E N 1.252 121.460 120.200 0.013 0.000 2.106 144 E HA -0.139 4.210 4.350 -0.000 0.000 0.192 144 E C 2.103 178.713 176.600 0.017 0.000 0.984 144 E CA 1.740 58.148 56.400 0.015 0.000 0.806 144 E CB -1.319 28.389 29.700 0.012 0.000 0.750 144 E HN 0.468 nan 8.360 nan 0.000 0.458 145 T N 0.422 114.984 114.554 0.014 0.000 2.904 145 T HA 0.060 4.410 4.350 -0.000 0.000 0.267 145 T C 2.097 176.808 174.700 0.018 0.000 1.059 145 T CA 0.953 63.062 62.100 0.015 0.000 1.137 145 T CB -0.247 68.627 68.868 0.011 0.000 0.879 145 T HN 0.435 nan 8.240 nan 0.000 0.467 146 I N 1.042 121.622 120.570 0.016 0.000 2.163 146 I HA -0.238 3.932 4.170 -0.000 0.000 0.243 146 I C 2.510 178.647 176.117 0.033 0.000 1.085 146 I CA 1.472 62.782 61.300 0.018 0.000 1.347 146 I CB -0.290 37.719 38.000 0.015 0.000 1.044 146 I HN 0.195 nan 8.210 nan 0.000 0.408 147 K N 0.854 121.276 120.400 0.036 0.000 2.063 147 K HA -0.190 4.130 4.320 -0.000 0.000 0.208 147 K C 2.103 178.738 176.600 0.059 0.000 1.048 147 K CA 1.415 57.732 56.287 0.050 0.000 0.928 147 K CB -0.113 32.411 32.500 0.039 0.000 0.713 147 K HN 0.289 nan 8.250 nan 0.000 0.442 148 K N 0.408 120.834 120.400 0.044 0.000 2.097 148 K HA -0.093 4.226 4.320 -0.000 0.000 0.205 148 K C 2.207 178.837 176.600 0.051 0.000 1.050 148 K CA 1.121 57.434 56.287 0.043 0.000 0.938 148 K CB -0.057 32.461 32.500 0.029 0.000 0.718 148 K HN 0.080 nan 8.250 nan 0.000 0.442 149 R N 0.828 121.354 120.500 0.042 0.000 2.081 149 R HA -0.053 4.286 4.340 -0.000 0.000 0.235 149 R C 2.349 178.686 176.300 0.062 0.000 1.131 149 R CA 1.084 57.206 56.100 0.037 0.000 0.960 149 R CB -0.364 29.944 30.300 0.012 0.000 0.856 149 R HN 0.116 nan 8.270 nan 0.000 0.436 150 L N 0.638 121.911 121.223 0.083 0.000 2.046 150 L HA -0.194 4.145 4.340 -0.000 0.000 0.208 150 L C 2.279 179.306 176.870 0.260 0.000 1.077 150 L CA 1.457 56.395 54.840 0.163 0.000 0.747 150 L CB -0.374 41.819 42.059 0.223 0.000 0.896 150 L HN 0.243 nan 8.230 nan 0.000 0.432 151 E N -0.581 119.735 120.200 0.193 0.000 2.077 151 E HA -0.198 4.151 4.350 -0.000 0.000 0.193 151 E C 2.127 178.804 176.600 0.129 0.000 0.989 151 E CA 1.797 58.300 56.400 0.172 0.000 0.800 151 E CB -0.136 29.624 29.700 0.101 0.000 0.746 151 E HN 0.456 nan 8.360 nan 0.000 0.452 152 T N 0.456 115.064 114.554 0.090 0.000 2.746 152 T HA -0.205 4.145 4.350 -0.000 0.000 0.267 152 T C 1.603 176.327 174.700 0.040 0.000 1.039 152 T CA 1.376 63.508 62.100 0.052 0.000 1.142 152 T CB -0.442 68.449 68.868 0.038 0.000 0.866 152 T HN 0.285 nan 8.240 nan 0.000 0.444 153 Y N 0.713 120.959 120.300 -0.089 0.000 2.145 153 Y HA -0.209 4.341 4.550 0.000 0.000 0.286 153 Y C 1.983 177.764 175.900 -0.198 0.000 1.145 153 Y CA 1.186 59.172 58.100 -0.189 0.000 1.148 153 Y CB -0.504 37.773 38.460 -0.306 0.000 0.981 153 Y HN 0.223 nan 8.280 nan 0.000 0.507 154 Y N 0.582 120.849 120.300 -0.055 0.000 2.373 154 Y HA -0.086 4.464 4.550 -0.001 0.000 0.293 154 Y C 2.520 178.344 175.900 -0.128 0.000 1.129 154 Y CA 1.467 59.488 58.100 -0.132 0.000 1.226 154 Y CB -0.526 37.946 38.460 0.019 0.000 1.000 154 Y HN 0.134 nan 8.280 nan 0.000 0.549 155 K N 0.110 120.533 120.400 0.039 0.000 2.097 155 K HA -0.113 4.206 4.320 -0.000 0.000 0.206 155 K C 1.871 178.430 176.600 -0.069 0.000 1.049 155 K CA 1.368 57.652 56.287 -0.006 0.000 0.933 155 K CB -0.125 32.374 32.500 -0.001 0.000 0.717 155 K HN 0.228 nan 8.250 nan 0.000 0.442 156 A N -0.605 122.136 122.820 -0.132 0.000 2.229 156 A HA 0.110 4.430 4.320 -0.000 0.000 0.211 156 A C 1.720 179.172 177.584 -0.220 0.000 1.193 156 A CA 0.351 52.292 52.037 -0.161 0.000 0.879 156 A CB 0.144 19.052 19.000 -0.153 0.000 0.911 156 A HN 0.292 nan 8.150 nan 0.000 0.492 157 T N -0.409 113.944 114.554 -0.335 0.000 2.894 157 T HA -0.066 4.284 4.350 -0.000 0.000 0.258 157 T C 1.790 176.338 174.700 -0.254 0.000 1.043 157 T CA 1.331 63.192 62.100 -0.398 0.000 1.141 157 T CB -0.087 68.288 68.868 -0.822 0.000 0.873 157 T HN 0.643 nan 8.240 nan 0.000 0.449 158 E N 1.225 121.325 120.200 -0.166 0.000 2.085 158 E HA -0.129 4.221 4.350 -0.000 0.000 0.194 158 E C -0.793 175.763 176.600 -0.073 0.000 0.994 158 E CA 1.150 57.499 56.400 -0.085 0.000 0.801 158 E CB -0.476 29.213 29.700 -0.018 0.000 0.743 158 E HN 0.357 nan 8.360 nan 0.000 0.453 159 P HA -0.116 nan 4.420 nan 0.000 0.218 159 P C 1.394 178.666 177.300 -0.046 0.000 1.149 159 P CA 0.796 63.864 63.100 -0.053 0.000 0.817 159 P CB 0.097 31.751 31.700 -0.076 0.000 0.785 160 V N 0.064 119.925 119.914 -0.089 0.000 2.295 160 V HA -0.219 3.900 4.120 -0.000 0.000 0.246 160 V C 2.328 178.473 176.094 0.084 0.000 1.049 160 V CA 1.601 63.883 62.300 -0.030 0.000 1.024 160 V CB -1.046 30.727 31.823 -0.083 0.000 0.648 160 V HN 0.020 nan 8.190 nan 0.000 0.447 161 I N 0.737 121.274 120.570 -0.055 0.000 2.179 161 I HA -0.213 3.956 4.170 -0.000 0.000 0.242 161 I C 2.720 178.856 176.117 0.032 0.000 1.088 161 I CA 1.993 63.250 61.300 -0.071 0.000 1.357 161 I CB -1.823 36.003 38.000 -0.290 0.000 1.051 161 I HN 0.308 nan 8.210 nan 0.000 0.409 162 A N 0.484 123.317 122.820 0.022 0.000 1.902 162 A HA -0.255 4.064 4.320 -0.000 0.000 0.217 162 A C 2.331 179.942 177.584 0.044 0.000 1.181 162 A CA 1.388 53.444 52.037 0.032 0.000 0.623 162 A CB -1.095 17.918 19.000 0.022 0.000 0.818 162 A HN 0.372 nan 8.150 nan 0.000 0.443 163 F N -0.769 119.107 119.950 -0.122 0.000 2.095 163 F HA -0.199 4.327 4.527 -0.001 0.000 0.298 163 F C 2.017 177.645 175.800 -0.286 0.000 1.104 163 F CA 1.919 59.774 58.000 -0.241 0.000 1.232 163 F CB -0.270 38.512 39.000 -0.364 0.000 0.987 163 F HN 0.301 nan 8.300 nan 0.000 0.475 164 Y N -0.233 120.139 120.300 0.119 0.000 2.475 164 Y HA -0.003 4.547 4.550 0.000 0.000 0.289 164 Y C 2.249 178.130 175.900 -0.031 0.000 1.121 164 Y CA 0.963 59.075 58.100 0.019 0.000 1.257 164 Y CB -0.688 37.840 38.460 0.113 0.000 1.026 164 Y HN 0.128 nan 8.280 nan 0.000 0.555 165 E N 1.103 121.363 120.200 0.100 0.000 2.077 165 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 165 E C 1.904 178.498 176.600 -0.010 0.000 0.989 165 E CA 1.527 57.952 56.400 0.043 0.000 0.800 165 E CB -0.076 29.647 29.700 0.039 0.000 0.746 165 E HN 0.220 nan 8.360 nan 0.000 0.452 166 K N -0.137 120.225 120.400 -0.063 0.000 2.063 166 K HA -0.141 4.179 4.320 -0.000 0.000 0.208 166 K C 2.404 178.932 176.600 -0.121 0.000 1.048 166 K CA 1.359 57.583 56.287 -0.106 0.000 0.928 166 K CB -0.152 32.245 32.500 -0.172 0.000 0.713 166 K HN 0.053 nan 8.250 nan 0.000 0.442 167 R N -0.500 119.908 120.500 -0.154 0.000 2.115 167 R HA -0.099 4.241 4.340 -0.000 0.000 0.230 167 R C 0.729 177.012 176.300 -0.029 0.000 1.111 167 R CA 1.296 57.332 56.100 -0.107 0.000 0.976 167 R CB 0.158 30.404 30.300 -0.091 0.000 0.870 167 R HN 0.418 nan 8.270 nan 0.000 0.445 168 G N 0.625 109.425 108.800 -0.000 0.000 2.145 168 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.176 168 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.176 168 G C 0.348 175.255 174.900 0.012 0.000 1.013 168 G CA 0.156 45.259 45.100 0.005 0.000 0.689 168 G HN 0.483 nan 8.290 nan 0.000 0.506 169 I N -2.668 117.923 120.570 0.034 0.000 4.050 169 I HA 0.592 4.761 4.170 -0.000 0.000 0.327 169 I C 0.112 176.223 176.117 -0.011 0.000 1.473 169 I CA -0.609 60.695 61.300 0.006 0.000 1.124 169 I CB 0.863 38.865 38.000 0.003 0.000 1.129 169 I HN -0.088 nan 8.210 nan 0.000 0.428 170 V N 2.624 122.548 119.914 0.016 0.000 2.465 170 V HA 0.441 4.561 4.120 -0.000 0.000 0.279 170 V C 0.155 176.214 176.094 -0.058 0.000 1.045 170 V CA -0.194 62.110 62.300 0.007 0.000 0.938 170 V CB 1.188 33.047 31.823 0.061 0.000 0.986 170 V HN 0.353 nan 8.190 nan 0.000 0.467 171 R N 3.701 124.115 120.500 -0.143 0.000 2.476 171 R HA 0.441 4.781 4.340 -0.000 0.000 0.305 171 R C -0.620 175.529 176.300 -0.251 0.000 0.965 171 R CA -0.751 55.105 56.100 -0.407 0.000 0.867 171 R CB 2.139 31.942 30.300 -0.829 0.000 1.176 171 R HN 0.547 nan 8.270 nan 0.000 0.447 172 K N 3.122 123.482 120.400 -0.066 0.000 2.138 172 K HA 0.439 4.759 4.320 -0.000 0.000 0.263 172 K C -0.631 176.064 176.600 0.158 0.000 0.965 172 K CA -0.508 55.838 56.287 0.098 0.000 0.868 172 K CB 1.696 34.281 32.500 0.143 0.000 1.083 172 K HN 0.449 nan 8.250 nan 0.000 0.443 173 V N 0.792 120.743 119.914 0.063 0.000 2.823 173 V HA 0.411 4.531 4.120 -0.000 0.000 0.312 173 V C -0.519 175.550 176.094 -0.042 0.000 1.072 173 V CA -1.221 61.111 62.300 0.053 0.000 0.937 173 V CB 1.597 33.468 31.823 0.080 0.000 1.013 173 V HN 0.810 nan 8.190 nan 0.000 0.430 174 N N 3.218 121.902 118.700 -0.026 0.000 2.438 174 N HA 0.332 5.072 4.740 -0.000 0.000 0.267 174 N C 0.880 176.369 175.510 -0.034 0.000 1.222 174 N CA 0.587 53.612 53.050 -0.042 0.000 0.930 174 N CB 1.583 40.058 38.487 -0.021 0.000 1.083 174 N HN 1.033 nan 8.380 nan 0.000 0.476 175 A N 3.578 126.365 122.820 -0.054 0.000 2.169 175 A HA 0.048 4.368 4.320 -0.000 0.000 0.212 175 A C 0.650 178.222 177.584 -0.020 0.000 1.153 175 A CA 0.425 52.439 52.037 -0.038 0.000 0.756 175 A CB -0.225 18.738 19.000 -0.061 0.000 0.813 175 A HN 0.767 nan 8.150 nan 0.000 0.471 176 E N -0.974 119.216 120.200 -0.017 0.000 2.349 176 E HA 0.488 4.838 4.350 -0.000 0.000 0.265 176 E C 0.583 177.182 176.600 -0.001 0.000 1.064 176 E CA 0.666 57.061 56.400 -0.008 0.000 0.886 176 E CB 0.767 30.464 29.700 -0.006 0.000 1.036 176 E HN 0.605 nan 8.360 nan 0.000 0.413 177 G N 0.826 109.627 108.800 0.002 0.000 2.434 177 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.671 177 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.671 177 G C -0.304 174.601 174.900 0.009 0.000 1.280 177 G CA -0.522 44.581 45.100 0.005 0.000 0.975 177 G HN 0.758 nan 8.290 nan 0.000 0.510 178 S N -0.984 114.723 115.700 0.012 0.000 2.584 178 S HA 0.407 4.877 4.470 -0.000 0.000 0.270 178 S C 1.693 176.308 174.600 0.025 0.000 1.346 178 S CA 0.314 58.523 58.200 0.015 0.000 1.018 178 S CB 1.515 64.725 63.200 0.016 0.000 0.899 178 S HN 1.699 nan 8.310 nan 0.000 0.542 179 V N 1.445 121.371 119.914 0.020 0.000 2.332 179 V HA -0.174 3.946 4.120 -0.000 0.000 0.248 179 V C 2.195 178.332 176.094 0.072 0.000 1.055 179 V CA 2.336 64.651 62.300 0.025 0.000 1.038 179 V CB -0.978 30.840 31.823 -0.009 0.000 0.651 179 V HN 0.853 nan 8.190 nan 0.000 0.450 180 D N 0.184 120.626 120.400 0.070 0.000 2.144 180 D HA -0.117 4.523 4.640 -0.000 0.000 0.200 180 D C 2.443 178.810 176.300 0.110 0.000 0.978 180 D CA 1.740 55.809 54.000 0.115 0.000 0.833 180 D CB -0.296 40.548 40.800 0.074 0.000 0.961 180 D HN 0.612 nan 8.370 nan 0.000 0.470 181 S N 0.109 115.848 115.700 0.064 0.000 2.383 181 S HA -0.097 4.373 4.470 -0.000 0.000 0.227 181 S C 2.229 176.857 174.600 0.048 0.000 1.026 181 S CA 0.820 59.044 58.200 0.041 0.000 0.981 181 S CB -0.615 62.598 63.200 0.021 0.000 0.818 181 S HN 0.082 nan 8.310 nan 0.000 0.472 182 V N 1.027 120.983 119.914 0.070 0.000 2.307 182 V HA -0.074 4.045 4.120 -0.000 0.000 0.245 182 V C 2.124 178.298 176.094 0.134 0.000 1.045 182 V CA 2.059 64.406 62.300 0.078 0.000 1.024 182 V CB -1.036 30.830 31.823 0.071 0.000 0.651 182 V HN 0.590 nan 8.190 nan 0.000 0.449 183 F N 1.578 121.529 119.950 0.002 0.000 2.216 183 F HA -0.215 4.312 4.527 -0.001 0.000 0.300 183 F C 2.691 178.501 175.800 0.017 0.000 1.085 183 F CA 1.308 59.316 58.000 0.014 0.000 1.326 183 F CB 0.004 39.011 39.000 0.013 0.000 1.027 183 F HN 0.297 nan 8.300 nan 0.000 0.497 184 S N -0.200 115.471 115.700 -0.048 0.000 2.402 184 S HA -0.239 4.230 4.470 -0.000 0.000 0.229 184 S C 1.733 176.237 174.600 -0.160 0.000 1.021 184 S CA 1.205 59.316 58.200 -0.149 0.000 0.974 184 S CB -0.665 62.497 63.200 -0.063 0.000 0.800 184 S HN 0.598 nan 8.310 nan 0.000 0.484 185 Q N 0.626 120.366 119.800 -0.100 0.000 2.079 185 Q HA -0.001 4.338 4.340 -0.000 0.000 0.200 185 Q C 2.410 178.345 176.000 -0.109 0.000 0.974 185 Q CA 1.531 57.265 55.803 -0.116 0.000 0.840 185 Q CB -0.502 28.203 28.738 -0.055 0.000 0.898 185 Q HN 0.486 nan 8.270 nan 0.000 0.430 186 V N 0.366 120.247 119.914 -0.055 0.000 2.332 186 V HA -0.327 3.793 4.120 -0.000 0.000 0.248 186 V C 2.312 178.336 176.094 -0.118 0.000 1.055 186 V CA 1.571 63.865 62.300 -0.011 0.000 1.038 186 V CB -0.509 31.362 31.823 0.080 0.000 0.651 186 V HN 0.527 nan 8.190 nan 0.000 0.450 187 C N -0.507 118.618 119.300 -0.292 0.000 2.440 187 C HA -0.141 4.318 4.460 -0.000 0.000 0.278 187 C C 2.959 177.884 174.990 -0.109 0.000 1.295 187 C CA 1.545 60.433 59.018 -0.217 0.000 1.738 187 C CB -1.254 26.249 27.740 -0.394 0.000 1.987 187 C HN 0.637 nan 8.230 nan 0.000 0.492 188 T N -0.313 114.152 114.554 -0.149 0.000 2.684 188 T HA -0.198 4.152 4.350 -0.000 0.000 0.267 188 T C 1.665 176.306 174.700 -0.099 0.000 1.036 188 T CA 1.632 63.647 62.100 -0.142 0.000 1.148 188 T CB -0.429 68.306 68.868 -0.221 0.000 0.863 188 T HN 0.588 nan 8.240 nan 0.000 0.436 189 H N 0.778 119.798 119.070 -0.083 0.000 2.321 189 H HA 0.095 4.650 4.556 -0.000 0.000 0.300 189 H C 2.381 177.637 175.328 -0.120 0.000 1.087 189 H CA 1.061 57.059 56.048 -0.083 0.000 1.319 189 H CB -0.591 29.126 29.762 -0.075 0.000 1.379 189 H HN 0.291 nan 8.280 nan 0.000 0.501 190 L N 0.322 121.513 121.223 -0.054 0.000 2.109 190 L HA -0.127 4.213 4.340 -0.000 0.000 0.207 190 L C 2.022 178.796 176.870 -0.161 0.000 1.086 190 L CA 0.816 55.502 54.840 -0.257 0.000 0.760 190 L CB -0.244 41.419 42.059 -0.659 0.000 0.910 190 L HN 0.093 nan 8.230 nan 0.000 0.437 191 D N 0.508 120.891 120.400 -0.027 0.000 2.218 191 D HA -0.151 4.489 4.640 -0.000 0.000 0.204 191 D C 2.205 178.512 176.300 0.012 0.000 0.976 191 D CA 1.316 55.344 54.000 0.045 0.000 0.853 191 D CB 0.068 40.894 40.800 0.044 0.000 0.939 191 D HN 0.291 nan 8.370 nan 0.000 0.481 192 A N 0.062 122.881 122.820 -0.002 0.000 1.933 192 A HA -0.103 4.217 4.320 -0.000 0.000 0.218 192 A C 2.215 179.800 177.584 0.001 0.000 1.175 192 A CA 1.027 53.067 52.037 0.006 0.000 0.628 192 A CB -0.330 18.683 19.000 0.022 0.000 0.814 192 A HN 0.258 nan 8.150 nan 0.000 0.444 193 L N -1.825 119.388 121.223 -0.018 0.000 2.500 193 L HA 0.180 4.520 4.340 -0.000 0.000 0.219 193 L C 2.249 179.115 176.870 -0.007 0.000 1.057 193 L CA 0.112 54.942 54.840 -0.017 0.000 0.854 193 L CB -0.225 41.811 42.059 -0.038 0.000 1.078 193 L HN 0.265 nan 8.230 nan 0.000 0.480 194 L N 0.183 121.392 121.223 -0.023 0.000 2.130 194 L HA -0.003 4.337 4.340 -0.000 0.000 0.200 194 L C 1.233 178.142 176.870 0.065 0.000 1.075 194 L CA 0.220 55.069 54.840 0.014 0.000 0.768 194 L CB -0.563 41.464 42.059 -0.054 0.000 0.933 194 L HN 0.421 nan 8.230 nan 0.000 0.451 195 N N 0.000 118.745 118.700 0.075 0.000 1.763 195 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 195 N CA 0.000 53.092 53.050 0.070 0.000 0.885 195 N CB 0.000 38.530 38.487 0.071 0.000 1.341 195 N HN 0.000 nan 8.380 nan 0.000 0.667