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 2pu3_1_A DATA FIRST_RESID 23 DATA SEQUENCE SFSKAKKEAV KIYLDYPTSF YcGcDITWKK KKGIPELESc GYQVRKQEKR DATA SEQUENCE ASRIEWEHVV PAWQFGHQRQ cWQKGGRKNc TRNDKQFKSM EADLHNLVPA DATA SEQUENCE IGEVNGDRSN FRFSQWNGSK GAFYGQcAFK VDFKGRVAEP PAQSRGAIAR DATA SEQUENCE TYLYMNNEYK FNLSKAQRQL MEAWNKQYPV STWEcTRDER IAKIQGNHNQ DATA SEQUENCE FVYKAc 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 23 S HA 0.000 nan 4.470 nan 0.000 0.327 23 S C 0.000 174.685 174.600 0.141 0.000 1.055 23 S CA 0.000 58.257 58.200 0.095 0.000 1.107 23 S CB 0.000 63.247 63.200 0.078 0.000 0.593 24 F N 1.937 121.901 119.950 0.024 0.000 2.186 24 F HA 0.101 4.634 4.527 0.010 0.000 0.299 24 F C 2.697 178.482 175.800 -0.025 0.000 1.090 24 F CA 2.176 60.190 58.000 0.022 0.000 1.307 24 F CB -0.713 38.342 39.000 0.091 0.000 1.019 24 F HN 0.722 nan 8.300 nan 0.000 0.489 25 S N 0.005 115.644 115.700 -0.101 0.000 2.370 25 S HA -0.224 4.251 4.470 0.008 0.000 0.226 25 S C 2.138 176.614 174.600 -0.207 0.000 1.033 25 S CA 1.675 59.753 58.200 -0.204 0.000 1.011 25 S CB -0.304 62.849 63.200 -0.078 0.000 0.852 25 S HN 0.482 nan 8.310 nan 0.000 0.457 26 K N 0.805 121.133 120.400 -0.121 0.000 2.057 26 K HA 0.004 4.329 4.320 0.008 0.000 0.207 26 K C 2.447 178.946 176.600 -0.169 0.000 1.049 26 K CA 1.168 57.385 56.287 -0.117 0.000 0.931 26 K CB -0.402 32.062 32.500 -0.060 0.000 0.714 26 K HN 0.426 nan 8.250 nan 0.000 0.440 27 A N 2.061 124.783 122.820 -0.164 0.000 1.902 27 A HA -0.208 4.117 4.320 0.008 0.000 0.217 27 A C 1.929 179.272 177.584 -0.402 0.000 1.181 27 A CA 1.585 53.503 52.037 -0.199 0.000 0.623 27 A CB -0.323 18.641 19.000 -0.059 0.000 0.818 27 A HN 0.193 nan 8.150 nan 0.000 0.443 28 K N -0.203 119.853 120.400 -0.574 0.000 2.097 28 K HA -0.135 4.190 4.320 0.008 0.000 0.206 28 K C 2.043 178.252 176.600 -0.652 0.000 1.049 28 K CA 1.592 57.356 56.287 -0.872 0.000 0.933 28 K CB -0.164 31.808 32.500 -0.880 0.000 0.717 28 K HN 0.444 nan 8.250 nan 0.000 0.442 29 K N 0.710 120.877 120.400 -0.388 0.000 2.097 29 K HA -0.126 4.198 4.320 0.008 0.000 0.206 29 K C 1.959 178.406 176.600 -0.255 0.000 1.049 29 K CA 1.058 57.188 56.287 -0.262 0.000 0.933 29 K CB 0.069 32.465 32.500 -0.173 0.000 0.717 29 K HN 0.135 nan 8.250 nan 0.000 0.442 30 E N 0.635 120.680 120.200 -0.258 0.000 2.106 30 E HA -0.143 4.211 4.350 0.008 0.000 0.192 30 E C 2.090 178.550 176.600 -0.234 0.000 0.984 30 E CA 1.030 57.304 56.400 -0.211 0.000 0.806 30 E CB -0.133 29.460 29.700 -0.179 0.000 0.750 30 E HN 0.302 nan 8.360 nan 0.000 0.458 31 A N 1.265 123.855 122.820 -0.384 0.000 1.877 31 A HA -0.143 4.182 4.320 0.008 0.000 0.216 31 A C 2.635 180.121 177.584 -0.163 0.000 1.186 31 A CA 1.445 53.240 52.037 -0.403 0.000 0.620 31 A CB -0.768 17.552 19.000 -1.134 0.000 0.822 31 A HN 0.123 nan 8.150 nan 0.000 0.443 32 V N 0.310 120.040 119.914 -0.307 0.000 2.287 32 V HA -0.327 3.798 4.120 0.008 0.000 0.248 32 V C 2.468 178.367 176.094 -0.324 0.000 1.053 32 V CA 2.473 64.589 62.300 -0.306 0.000 1.027 32 V CB -0.746 30.885 31.823 -0.320 0.000 0.646 32 V HN 0.564 nan 8.190 nan 0.000 0.447 33 K N -0.328 119.946 120.400 -0.210 0.000 2.063 33 K HA -0.146 4.179 4.320 0.008 0.000 0.208 33 K C 2.027 178.582 176.600 -0.075 0.000 1.048 33 K CA 1.695 57.892 56.287 -0.149 0.000 0.928 33 K CB -0.344 32.086 32.500 -0.118 0.000 0.713 33 K HN 0.408 nan 8.250 nan 0.000 0.442 34 I N -0.338 120.223 120.570 -0.016 0.000 2.394 34 I HA -0.252 3.923 4.170 0.008 0.000 0.251 34 I C 1.432 177.610 176.117 0.101 0.000 1.136 34 I CA 1.276 62.595 61.300 0.032 0.000 1.425 34 I CB -0.046 37.955 38.000 0.002 0.000 1.079 34 I HN 0.136 nan 8.210 nan 0.000 0.425 35 Y N -0.030 120.347 120.300 0.129 0.000 2.466 35 Y HA 0.135 4.689 4.550 0.007 0.000 0.272 35 Y C 2.007 177.954 175.900 0.079 0.000 1.169 35 Y CA 0.030 58.276 58.100 0.243 0.000 1.285 35 Y CB -0.075 38.659 38.460 0.457 0.000 1.078 35 Y HN 0.061 nan 8.280 nan 0.000 0.523 36 L N 0.385 121.563 121.223 -0.075 0.000 2.043 36 L HA -0.258 4.087 4.340 0.008 0.000 0.212 36 L C 1.708 178.665 176.870 0.145 0.000 1.075 36 L CA 1.951 56.711 54.840 -0.134 0.000 0.752 36 L CB -0.277 41.698 42.059 -0.140 0.000 0.891 36 L HN 0.370 nan 8.230 nan 0.000 0.432 37 D N -2.593 117.883 120.400 0.127 0.000 2.363 37 D HA -0.117 4.528 4.640 0.008 0.000 0.214 37 D C 0.244 176.604 176.300 0.101 0.000 1.093 37 D CA -0.166 53.903 54.000 0.116 0.000 0.837 37 D CB -0.054 40.800 40.800 0.090 0.000 0.948 37 D HN 0.311 nan 8.370 nan 0.000 0.507 38 Y N 1.646 121.914 120.300 -0.053 0.000 2.658 38 Y HA 0.329 4.883 4.550 0.007 0.000 0.362 38 Y C -2.501 173.420 175.900 0.034 0.000 1.017 38 Y CA -2.183 55.747 58.100 -0.283 0.000 1.134 38 Y CB 1.598 39.389 38.460 -1.115 0.000 1.144 38 Y HN -0.162 nan 8.280 nan 0.000 0.655 39 P HA 0.220 nan 4.420 nan 0.000 0.225 39 P C -0.910 176.234 177.300 -0.260 0.000 1.830 39 P CA 0.137 63.253 63.100 0.026 0.000 1.051 39 P CB 0.387 32.092 31.700 0.009 0.000 1.929 40 T N 0.032 114.420 114.554 -0.277 0.000 2.928 40 T HA 0.328 4.682 4.350 0.008 0.000 0.296 40 T C 0.033 174.662 174.700 -0.118 0.000 1.000 40 T CA -0.451 61.460 62.100 -0.314 0.000 0.989 40 T CB 1.238 69.754 68.868 -0.586 0.000 1.005 40 T HN 0.179 nan 8.240 nan 0.000 0.442 41 S N 2.602 118.210 115.700 -0.152 0.000 2.576 41 S HA 0.309 4.784 4.470 0.008 0.000 0.276 41 S C 1.037 175.640 174.600 0.005 0.000 1.339 41 S CA -0.613 57.519 58.200 -0.114 0.000 1.039 41 S CB 0.287 63.376 63.200 -0.184 0.000 0.902 41 S HN 0.578 nan 8.310 nan 0.000 0.516 42 F N 2.328 122.188 119.950 -0.151 0.000 2.113 42 F HA 0.015 4.543 4.527 0.001 0.000 0.297 42 F C 1.595 177.289 175.800 -0.177 0.000 1.103 42 F CA 1.234 59.135 58.000 -0.166 0.000 1.248 42 F CB -0.485 38.299 39.000 -0.360 0.000 0.999 42 F HN 0.772 nan 8.300 nan 0.000 0.475 43 Y N -1.987 118.339 120.300 0.043 0.000 2.269 43 Y HA -0.056 4.496 4.550 0.003 0.000 0.294 43 Y C 2.459 178.328 175.900 -0.053 0.000 1.120 43 Y CA 1.093 59.172 58.100 -0.035 0.000 1.159 43 Y CB -0.608 37.920 38.460 0.113 0.000 1.024 43 Y HN 0.009 nan 8.280 nan 0.000 0.532 44 c N -0.811 117.855 118.600 0.110 0.000 2.926 44 c HA 0.440 5.014 4.570 0.008 0.000 0.272 44 c C 1.707 175.802 174.090 0.008 0.000 1.249 44 c CA 0.332 56.707 56.329 0.077 0.000 1.691 44 c CB -0.491 42.081 42.510 0.104 0.000 1.983 44 c HN 0.812 nan 8.230 nan 0.000 0.615 45 G N 0.860 109.636 108.800 -0.040 0.000 2.221 45 G HA2 -0.248 3.716 3.960 0.008 0.000 0.265 45 G HA3 -0.248 3.716 3.960 0.008 0.000 0.265 45 G C -0.045 174.799 174.900 -0.092 0.000 1.041 45 G CA 0.201 45.260 45.100 -0.069 0.000 0.807 45 G HN 0.558 nan 8.290 nan 0.000 0.502 46 c N 0.588 119.119 118.600 -0.115 0.000 2.463 46 c HA 0.512 5.087 4.570 0.008 0.000 0.380 46 c C 0.708 174.681 174.090 -0.195 0.000 1.264 46 c CA -1.034 55.210 56.329 -0.141 0.000 2.161 46 c CB 0.826 43.237 42.510 -0.165 0.000 2.515 46 c HN 0.547 nan 8.230 nan 0.000 0.565 47 D N 1.381 121.669 120.400 -0.186 0.000 2.423 47 D HA 0.300 4.945 4.640 0.008 0.000 0.238 47 D C -0.158 175.970 176.300 -0.287 0.000 1.142 47 D CA 0.624 54.491 54.000 -0.221 0.000 0.884 47 D CB 0.478 41.175 40.800 -0.173 0.000 1.199 47 D HN 0.352 nan 8.370 nan 0.000 0.438 48 I N 1.162 121.509 120.570 -0.372 0.000 2.433 48 I HA 0.143 4.318 4.170 0.008 0.000 0.292 48 I C 0.128 175.922 176.117 -0.538 0.000 1.001 48 I CA -0.570 60.389 61.300 -0.570 0.000 1.119 48 I CB 1.888 39.333 38.000 -0.924 0.000 1.289 48 I HN 0.024 nan 8.210 nan 0.000 0.438 49 T N 4.887 119.175 114.554 -0.443 0.000 2.733 49 T HA 0.225 4.580 4.350 0.008 0.000 0.294 49 T C -0.714 173.810 174.700 -0.292 0.000 0.956 49 T CA -0.202 61.732 62.100 -0.277 0.000 0.987 49 T CB 0.079 68.855 68.868 -0.152 0.000 0.920 49 T HN 0.324 nan 8.240 nan 0.000 0.470 50 W N 3.720 125.009 121.300 -0.018 0.000 2.422 50 W HA 0.284 4.947 4.660 0.006 0.000 0.349 50 W C 1.132 177.654 176.519 0.005 0.000 1.062 50 W CA -0.862 56.486 57.345 0.004 0.000 1.497 50 W CB 0.286 29.765 29.460 0.033 0.000 1.407 50 W HN 0.409 nan 8.180 nan 0.000 0.393 51 K N 3.096 123.615 120.400 0.198 0.000 3.358 51 K HA -0.033 4.292 4.320 0.008 0.000 0.297 51 K C 0.616 177.295 176.600 0.132 0.000 1.064 51 K CA 0.178 56.538 56.287 0.121 0.000 1.144 51 K CB -0.079 32.460 32.500 0.065 0.000 1.289 51 K HN 0.397 nan 8.250 nan 0.000 0.372 52 K N 0.890 121.359 120.400 0.116 0.000 3.187 52 K HA -0.110 4.215 4.320 0.008 0.000 0.274 52 K C 0.628 177.257 176.600 0.047 0.000 0.790 52 K CA 0.694 57.030 56.287 0.081 0.000 1.041 52 K CB 0.034 32.544 32.500 0.018 0.000 0.976 52 K HN 0.206 nan 8.250 nan 0.000 0.438 53 K N -0.393 120.088 120.400 0.135 0.000 2.620 53 K HA 0.067 4.391 4.320 0.008 0.000 0.208 53 K C -0.051 176.697 176.600 0.247 0.000 1.582 53 K CA -0.059 56.301 56.287 0.121 0.000 1.083 53 K CB 0.894 33.436 32.500 0.069 0.000 1.420 53 K HN -0.094 nan 8.250 nan 0.000 0.582 54 K N 1.133 121.713 120.400 0.300 0.000 2.426 54 K HA 0.368 4.692 4.320 0.008 0.000 0.254 54 K C -0.957 175.806 176.600 0.271 0.000 0.936 54 K CA -0.559 55.887 56.287 0.266 0.000 0.801 54 K CB 1.885 34.463 32.500 0.130 0.000 1.139 54 K HN 0.102 nan 8.250 nan 0.000 0.424 55 G N 4.552 113.434 108.800 0.136 0.000 2.332 55 G HA2 0.503 4.467 3.960 0.008 0.000 0.310 55 G HA3 0.503 4.467 3.960 0.008 0.000 0.310 55 G C -0.575 174.139 174.900 -0.310 0.000 1.123 55 G CA -0.665 44.221 45.100 -0.357 0.000 0.873 55 G HN 0.579 nan 8.290 nan 0.000 0.460 56 I N 4.247 124.614 120.570 -0.337 0.000 2.389 56 I HA 0.291 4.466 4.170 0.008 0.000 0.288 56 I C -2.117 173.815 176.117 -0.308 0.000 0.999 56 I CA -2.389 58.760 61.300 -0.252 0.000 1.129 56 I CB 2.887 40.791 38.000 -0.159 0.000 1.288 56 I HN 0.285 nan 8.210 nan 0.000 0.444 57 P HA 0.127 nan 4.420 nan 0.000 0.279 57 P C -0.932 176.242 177.300 -0.210 0.000 1.239 57 P CA -0.322 62.604 63.100 -0.289 0.000 0.789 57 P CB 0.911 32.426 31.700 -0.307 0.000 0.933 58 E N 3.019 123.104 120.200 -0.192 0.000 2.014 58 E HA 0.176 4.531 4.350 0.008 0.000 0.275 58 E C 0.832 177.371 176.600 -0.102 0.000 0.997 58 E CA -0.447 55.875 56.400 -0.130 0.000 0.804 58 E CB 0.663 30.290 29.700 -0.122 0.000 1.090 58 E HN 0.448 nan 8.360 nan 0.000 0.401 59 L N 1.435 122.617 121.223 -0.069 0.000 2.492 59 L HA -0.011 4.334 4.340 0.008 0.000 0.223 59 L C 2.195 179.084 176.870 0.032 0.000 1.132 59 L CA 0.480 55.311 54.840 -0.016 0.000 0.850 59 L CB 0.061 42.141 42.059 0.036 0.000 0.966 59 L HN 0.464 nan 8.230 nan 0.000 0.454 60 E N 0.735 120.938 120.200 0.004 0.000 2.028 60 E HA -0.205 4.149 4.350 0.008 0.000 0.190 60 E C 2.292 178.897 176.600 0.009 0.000 0.984 60 E CA 1.575 57.983 56.400 0.013 0.000 0.800 60 E CB 0.126 29.826 29.700 -0.001 0.000 0.758 60 E HN 0.439 nan 8.360 nan 0.000 0.448 61 S N 0.286 115.980 115.700 -0.011 0.000 2.402 61 S HA -0.154 4.321 4.470 0.008 0.000 0.229 61 S C 2.406 177.004 174.600 -0.005 0.000 1.021 61 S CA 1.025 59.216 58.200 -0.014 0.000 0.974 61 S CB -0.909 62.272 63.200 -0.031 0.000 0.800 61 S HN 0.592 nan 8.310 nan 0.000 0.484 62 c N 0.447 119.048 118.600 0.001 0.000 2.562 62 c HA 0.655 5.229 4.570 0.008 0.000 0.266 62 c C 2.069 176.197 174.090 0.062 0.000 1.382 62 c CA -0.537 55.804 56.329 0.021 0.000 1.742 62 c CB -1.483 41.034 42.510 0.012 0.000 1.812 62 c HN 0.973 nan 8.230 nan 0.000 0.559 63 G N -0.403 108.437 108.800 0.068 0.000 2.153 63 G HA2 -0.336 3.628 3.960 0.008 0.000 0.252 63 G HA3 -0.336 3.628 3.960 0.008 0.000 0.252 63 G C -0.106 174.861 174.900 0.112 0.000 0.994 63 G CA 0.370 45.513 45.100 0.072 0.000 0.698 63 G HN 0.895 nan 8.290 nan 0.000 0.521 64 Y N 0.919 121.236 120.300 0.028 0.000 2.712 64 Y HA 0.397 4.950 4.550 0.006 0.000 0.333 64 Y C 0.640 176.580 175.900 0.066 0.000 1.225 64 Y CA 0.870 59.007 58.100 0.060 0.000 1.499 64 Y CB 0.603 39.085 38.460 0.038 0.000 1.288 64 Y HN 0.373 nan 8.280 nan 0.000 0.575 65 Q N 4.809 124.362 119.800 -0.412 0.000 2.330 65 Q HA 0.476 4.821 4.340 0.008 0.000 0.269 65 Q C -1.394 174.344 176.000 -0.436 0.000 1.022 65 Q CA -1.017 54.629 55.803 -0.261 0.000 0.796 65 Q CB 1.505 30.152 28.738 -0.152 0.000 1.271 65 Q HN 0.643 nan 8.270 nan 0.000 0.450 66 V N 4.834 124.697 119.914 -0.085 0.000 2.599 66 V HA -0.037 4.087 4.120 0.008 0.000 0.300 66 V C 1.453 177.526 176.094 -0.034 0.000 1.034 66 V CA 0.614 62.951 62.300 0.062 0.000 1.115 66 V CB 0.955 32.861 31.823 0.138 0.000 0.934 66 V HN 0.851 nan 8.190 nan 0.000 0.485 67 R N 3.885 124.388 120.500 0.005 0.000 2.055 67 R HA 0.022 4.367 4.340 0.008 0.000 0.226 67 R C 1.804 178.070 176.300 -0.057 0.000 1.135 67 R CA 1.790 57.833 56.100 -0.094 0.000 0.959 67 R CB 0.123 30.364 30.300 -0.097 0.000 0.854 67 R HN 0.742 nan 8.270 nan 0.000 0.431 68 K N -1.827 118.584 120.400 0.019 0.000 2.726 68 K HA 0.116 4.441 4.320 0.008 0.000 0.189 68 K C -0.465 176.152 176.600 0.028 0.000 1.691 68 K CA -0.055 56.230 56.287 -0.002 0.000 1.250 68 K CB 0.997 33.478 32.500 -0.031 0.000 1.705 68 K HN 0.019 nan 8.250 nan 0.000 0.606 69 Q N 1.432 121.275 119.800 0.071 0.000 2.508 69 Q HA 0.185 4.530 4.340 0.008 0.000 0.247 69 Q C -0.466 175.577 176.000 0.072 0.000 1.047 69 Q CA -0.246 55.594 55.803 0.061 0.000 0.783 69 Q CB 1.755 30.531 28.738 0.064 0.000 1.172 69 Q HN 0.197 nan 8.270 nan 0.000 0.515 70 E N 1.659 121.891 120.200 0.052 0.000 2.085 70 E HA -0.254 4.101 4.350 0.008 0.000 0.194 70 E C 1.557 178.175 176.600 0.030 0.000 0.994 70 E CA 1.082 57.512 56.400 0.050 0.000 0.801 70 E CB 0.236 29.955 29.700 0.032 0.000 0.743 70 E HN 0.356 nan 8.360 nan 0.000 0.453 71 K N 0.775 121.187 120.400 0.020 0.000 2.057 71 K HA -0.158 4.167 4.320 0.008 0.000 0.207 71 K C 2.158 178.758 176.600 0.000 0.000 1.049 71 K CA 1.010 57.301 56.287 0.007 0.000 0.931 71 K CB 0.169 32.673 32.500 0.007 0.000 0.714 71 K HN -0.064 nan 8.250 nan 0.000 0.440 72 R N 0.031 120.539 120.500 0.012 0.000 2.092 72 R HA -0.046 4.299 4.340 0.008 0.000 0.231 72 R C 2.234 178.520 176.300 -0.024 0.000 1.119 72 R CA 1.211 57.312 56.100 0.002 0.000 0.970 72 R CB -0.699 29.616 30.300 0.026 0.000 0.864 72 R HN 0.284 nan 8.270 nan 0.000 0.440 73 A N 0.663 123.488 122.820 0.008 0.000 2.067 73 A HA -0.047 4.278 4.320 0.008 0.000 0.219 73 A C 1.759 179.278 177.584 -0.109 0.000 1.158 73 A CA 1.232 53.249 52.037 -0.033 0.000 0.661 73 A CB -0.125 18.953 19.000 0.129 0.000 0.801 73 A HN 0.199 nan 8.150 nan 0.000 0.452 74 S N -0.406 115.254 115.700 -0.067 0.000 2.660 74 S HA 0.176 4.650 4.470 0.008 0.000 0.227 74 S C 0.457 174.996 174.600 -0.102 0.000 0.948 74 S CA -0.202 57.950 58.200 -0.079 0.000 0.948 74 S CB -0.274 62.901 63.200 -0.042 0.000 0.779 74 S HN 0.788 nan 8.310 nan 0.000 0.487 75 R N -0.095 120.331 120.500 -0.124 0.000 2.740 75 R HA 0.503 4.847 4.340 0.008 0.000 0.273 75 R C -1.554 174.630 176.300 -0.193 0.000 0.998 75 R CA -0.917 55.102 56.100 -0.136 0.000 0.900 75 R CB 0.690 30.942 30.300 -0.081 0.000 1.223 75 R HN -0.057 nan 8.270 nan 0.000 0.466 76 I N 2.201 122.626 120.570 -0.240 0.000 2.395 76 I HA 0.234 4.409 4.170 0.008 0.000 0.289 76 I C 0.163 176.112 176.117 -0.280 0.000 1.023 76 I CA -0.151 60.951 61.300 -0.330 0.000 1.350 76 I CB 1.246 38.957 38.000 -0.481 0.000 1.409 76 I HN 0.697 nan 8.210 nan 0.000 0.507 77 E N 4.692 124.718 120.200 -0.290 0.000 2.227 77 E HA 0.283 4.637 4.350 0.008 0.000 0.268 77 E C -1.457 174.954 176.600 -0.316 0.000 0.907 77 E CA -0.643 55.643 56.400 -0.190 0.000 0.786 77 E CB 1.638 31.305 29.700 -0.054 0.000 1.191 77 E HN 0.346 nan 8.360 nan 0.000 0.411 78 W N 1.981 123.280 121.300 -0.002 0.000 2.356 78 W HA 0.131 4.794 4.660 0.004 0.000 0.311 78 W C 0.506 177.020 176.519 -0.008 0.000 1.328 78 W CA 0.026 57.352 57.345 -0.031 0.000 1.251 78 W CB 0.537 29.951 29.460 -0.077 0.000 1.280 78 W HN 0.423 nan 8.180 nan 0.000 0.524 79 E N 3.143 123.438 120.200 0.159 0.000 2.134 79 E HA 0.186 4.541 4.350 0.008 0.000 0.278 79 E C -1.201 175.493 176.600 0.157 0.000 0.959 79 E CA -0.637 55.857 56.400 0.157 0.000 0.783 79 E CB 0.383 30.170 29.700 0.145 0.000 1.095 79 E HN 0.392 nan 8.360 nan 0.000 0.399 80 H N 3.741 122.967 119.070 0.260 0.000 2.864 80 H HA 0.118 4.678 4.556 0.007 0.000 0.281 80 H C 1.020 176.489 175.328 0.234 0.000 1.093 80 H CA -0.411 55.778 56.048 0.236 0.000 1.453 80 H CB 1.060 30.951 29.762 0.215 0.000 1.462 80 H HN 0.411 nan 8.280 nan 0.000 0.480 81 V N 3.765 123.873 119.914 0.323 0.000 2.261 81 V HA -0.161 3.964 4.120 0.008 0.000 0.246 81 V C 0.751 177.069 176.094 0.372 0.000 1.047 81 V CA 1.096 63.628 62.300 0.386 0.000 1.015 81 V CB 0.021 32.004 31.823 0.266 0.000 0.642 81 V HN 0.423 nan 8.190 nan 0.000 0.446 82 V N 2.771 122.730 119.914 0.075 0.000 2.405 82 V HA 0.216 4.340 4.120 0.008 0.000 0.264 82 V C -2.223 173.931 176.094 0.099 0.000 1.048 82 V CA -1.579 60.637 62.300 -0.140 0.000 0.966 82 V CB 0.550 32.177 31.823 -0.326 0.000 1.015 82 V HN 0.342 nan 8.190 nan 0.000 0.477 83 P HA 0.115 nan 4.420 nan 0.000 0.269 83 P C 0.722 177.718 177.300 -0.506 0.000 1.209 83 P CA 0.031 63.123 63.100 -0.014 0.000 0.776 83 P CB 0.829 32.574 31.700 0.075 0.000 0.876 84 A N 2.221 124.634 122.820 -0.679 0.000 1.948 84 A HA -0.210 4.115 4.320 0.008 0.000 0.220 84 A C 1.991 179.083 177.584 -0.820 0.000 1.177 84 A CA 1.519 52.783 52.037 -1.289 0.000 0.636 84 A CB -1.919 16.827 19.000 -0.424 0.000 0.815 84 A HN 0.745 nan 8.150 nan 0.000 0.449 85 W N 0.382 121.378 121.300 -0.507 0.000 2.342 85 W HA -0.232 4.413 4.660 -0.024 0.000 0.297 85 W C 2.292 178.512 176.519 -0.497 0.000 1.213 85 W CA 2.131 59.140 57.345 -0.559 0.000 1.251 85 W CB -0.103 29.200 29.460 -0.261 0.000 1.136 85 W HN 0.437 nan 8.180 nan 0.000 0.526 86 Q N 0.127 119.817 119.800 -0.183 0.000 2.079 86 Q HA -0.190 4.155 4.340 0.008 0.000 0.200 86 Q C 2.024 177.827 176.000 -0.329 0.000 0.974 86 Q CA 2.398 58.127 55.803 -0.124 0.000 0.840 86 Q CB -0.953 27.835 28.738 0.083 0.000 0.898 86 Q HN 0.463 nan 8.270 nan 0.000 0.430 87 F N -2.816 116.825 119.950 -0.514 0.000 2.789 87 F HA 0.478 5.004 4.527 -0.001 0.000 0.300 87 F C 1.374 177.001 175.800 -0.288 0.000 1.132 87 F CA 0.547 58.158 58.000 -0.649 0.000 1.404 87 F CB -0.442 37.917 39.000 -1.067 0.000 1.114 87 F HN 0.028 nan 8.300 nan 0.000 0.584 88 G N 0.140 108.678 108.800 -0.437 0.000 2.728 88 G HA2 -0.054 3.911 3.960 0.008 0.000 0.203 88 G HA3 -0.054 3.911 3.960 0.008 0.000 0.203 88 G C 1.510 175.792 174.900 -1.030 0.000 1.073 88 G CA 0.498 45.379 45.100 -0.366 0.000 0.778 88 G HN 0.572 nan 8.290 nan 0.000 0.553 89 H N 0.573 118.569 119.070 -1.789 0.000 2.489 89 H HA 0.050 4.606 4.556 -0.001 0.000 0.293 89 H C 1.476 176.219 175.328 -0.975 0.000 1.066 89 H CA 1.278 56.037 56.048 -2.148 0.000 1.305 89 H CB 0.031 28.352 29.762 -2.401 0.000 1.386 89 H HN 0.408 nan 8.280 nan 0.000 0.551 90 Q N 0.687 119.818 119.800 -1.115 0.000 2.319 90 Q HA 0.186 4.531 4.340 0.008 0.000 0.202 90 Q C 0.355 176.174 176.000 -0.302 0.000 0.896 90 Q CA -0.285 55.109 55.803 -0.681 0.000 0.942 90 Q CB 0.788 29.135 28.738 -0.652 0.000 1.083 90 Q HN 0.377 nan 8.270 nan 0.000 0.510 91 R N 0.651 121.021 120.500 -0.218 0.000 2.615 91 R HA 0.094 4.439 4.340 0.008 0.000 0.270 91 R C 1.189 177.493 176.300 0.006 0.000 1.081 91 R CA -0.044 56.026 56.100 -0.051 0.000 1.154 91 R CB 0.501 30.817 30.300 0.026 0.000 1.063 91 R HN 0.201 nan 8.270 nan 0.000 0.519 92 Q N 0.535 120.343 119.800 0.012 0.000 2.084 92 Q HA -0.199 4.146 4.340 0.008 0.000 0.202 92 Q C 2.309 178.323 176.000 0.024 0.000 0.978 92 Q CA 1.998 57.811 55.803 0.017 0.000 0.844 92 Q CB -0.291 28.453 28.738 0.011 0.000 0.898 92 Q HN 0.843 nan 8.270 nan 0.000 0.426 93 c N -0.643 117.969 118.600 0.020 0.000 2.425 93 c HA -0.081 4.494 4.570 0.008 0.000 0.277 93 c C 2.195 176.268 174.090 -0.028 0.000 1.280 93 c CA -0.159 56.158 56.329 -0.020 0.000 1.744 93 c CB -1.552 40.927 42.510 -0.052 0.000 1.989 93 c HN 0.617 nan 8.230 nan 0.000 0.491 94 W N 1.904 123.094 121.300 -0.183 0.000 2.436 94 W HA -0.034 4.641 4.660 0.024 0.000 0.284 94 W C 2.564 179.017 176.519 -0.110 0.000 1.225 94 W CA 1.851 59.084 57.345 -0.187 0.000 1.271 94 W CB -0.534 28.796 29.460 -0.217 0.000 1.114 94 W HN 0.518 nan 8.180 nan 0.000 0.559 95 Q N 1.485 121.379 119.800 0.157 0.000 2.135 95 Q HA -0.207 4.138 4.340 0.008 0.000 0.204 95 Q C 1.051 177.062 176.000 0.019 0.000 0.981 95 Q CA 1.961 57.817 55.803 0.088 0.000 0.856 95 Q CB -0.505 28.263 28.738 0.051 0.000 0.902 95 Q HN 0.059 nan 8.270 nan 0.000 0.425 96 K N -0.652 119.736 120.400 -0.019 0.000 3.041 96 K HA 0.369 4.694 4.320 0.008 0.000 0.243 96 K C -0.062 176.481 176.600 -0.096 0.000 1.167 96 K CA 0.403 56.662 56.287 -0.046 0.000 1.235 96 K CB 0.071 32.550 32.500 -0.036 0.000 1.205 96 K HN 0.403 nan 8.250 nan 0.000 0.448 97 G N 0.015 108.736 108.800 -0.132 0.000 2.151 97 G HA2 -0.072 3.892 3.960 0.008 0.000 0.140 97 G HA3 -0.072 3.892 3.960 0.008 0.000 0.140 97 G C 0.471 175.156 174.900 -0.357 0.000 1.020 97 G CA -0.389 44.598 45.100 -0.188 0.000 0.688 97 G HN 0.711 nan 8.290 nan 0.000 0.500 98 G N -0.029 108.436 108.800 -0.558 0.000 2.601 98 G HA2 -0.077 3.887 3.960 0.008 0.000 0.252 98 G HA3 -0.077 3.887 3.960 0.008 0.000 0.252 98 G C 0.820 174.859 174.900 -1.435 0.000 1.294 98 G CA 1.179 45.513 45.100 -1.276 0.000 0.912 98 G HN 1.513 nan 8.290 nan 0.000 0.574 99 R N 0.402 119.846 120.500 -1.759 0.000 2.103 99 R HA -0.073 4.271 4.340 0.008 0.000 0.242 99 R C 2.574 178.523 176.300 -0.584 0.000 1.142 99 R CA 2.811 58.203 56.100 -1.179 0.000 0.960 99 R CB -0.521 29.393 30.300 -0.644 0.000 0.858 99 R HN 0.631 nan 8.270 nan 0.000 0.439 100 K N -0.183 119.965 120.400 -0.421 0.000 2.057 100 K HA -0.150 4.175 4.320 0.008 0.000 0.207 100 K C 2.015 178.487 176.600 -0.213 0.000 1.049 100 K CA 1.524 57.675 56.287 -0.227 0.000 0.931 100 K CB -0.348 32.053 32.500 -0.165 0.000 0.714 100 K HN 0.380 nan 8.250 nan 0.000 0.440 101 N N 0.816 119.347 118.700 -0.281 0.000 2.142 101 N HA -0.143 4.602 4.740 0.008 0.000 0.186 101 N C 1.715 177.098 175.510 -0.212 0.000 1.023 101 N CA 1.136 54.059 53.050 -0.211 0.000 0.852 101 N CB -0.018 38.348 38.487 -0.201 0.000 0.998 101 N HN 0.188 nan 8.380 nan 0.000 0.424 102 c N 0.345 118.722 118.600 -0.371 0.000 2.429 102 c HA -0.046 4.528 4.570 0.008 0.000 0.277 102 c C 2.780 176.800 174.090 -0.116 0.000 1.262 102 c CA 0.960 57.043 56.329 -0.410 0.000 1.733 102 c CB -1.325 40.523 42.510 -1.103 0.000 2.010 102 c HN 0.534 nan 8.230 nan 0.000 0.483 103 T N 0.392 114.913 114.554 -0.055 0.000 2.759 103 T HA -0.168 4.187 4.350 0.008 0.000 0.269 103 T C 1.975 176.736 174.700 0.102 0.000 1.042 103 T CA 1.328 63.531 62.100 0.172 0.000 1.140 103 T CB -0.214 68.737 68.868 0.139 0.000 0.864 103 T HN 0.584 nan 8.240 nan 0.000 0.455 104 R N 0.641 121.156 120.500 0.024 0.000 2.080 104 R HA 0.131 4.476 4.340 0.008 0.000 0.222 104 R C 1.603 177.918 176.300 0.025 0.000 1.107 104 R CA 1.208 57.320 56.100 0.021 0.000 0.980 104 R CB -0.043 30.251 30.300 -0.010 0.000 0.879 104 R HN 0.425 nan 8.270 nan 0.000 0.439 105 N N -0.585 118.122 118.700 0.012 0.000 2.181 105 N HA -0.010 4.734 4.740 0.008 0.000 0.207 105 N C -0.846 174.684 175.510 0.033 0.000 1.182 105 N CA -0.110 52.947 53.050 0.013 0.000 0.893 105 N CB 0.933 39.413 38.487 -0.012 0.000 1.032 105 N HN -0.045 nan 8.380 nan 0.000 0.513 106 D N 0.843 121.282 120.400 0.066 0.000 2.454 106 D HA 0.198 4.843 4.640 0.008 0.000 0.247 106 D C 0.413 176.797 176.300 0.139 0.000 1.129 106 D CA -0.243 53.817 54.000 0.100 0.000 0.877 106 D CB 1.070 41.937 40.800 0.111 0.000 1.082 106 D HN -0.113 nan 8.370 nan 0.000 0.537 107 K N 1.966 122.423 120.400 0.095 0.000 2.063 107 K HA -0.228 4.097 4.320 0.008 0.000 0.208 107 K C 1.608 178.254 176.600 0.077 0.000 1.048 107 K CA 1.291 57.626 56.287 0.080 0.000 0.928 107 K CB 0.217 32.752 32.500 0.059 0.000 0.713 107 K HN 0.276 nan 8.250 nan 0.000 0.442 108 Q N 0.380 120.232 119.800 0.087 0.000 2.084 108 Q HA -0.154 4.191 4.340 0.008 0.000 0.202 108 Q C 1.767 177.767 176.000 0.000 0.000 0.978 108 Q CA 1.524 57.364 55.803 0.061 0.000 0.844 108 Q CB -0.290 28.500 28.738 0.088 0.000 0.898 108 Q HN 0.311 nan 8.270 nan 0.000 0.426 109 F N 0.707 120.640 119.950 -0.029 0.000 2.134 109 F HA -0.136 4.393 4.527 0.004 0.000 0.299 109 F C 1.708 177.480 175.800 -0.046 0.000 1.097 109 F CA 1.609 59.597 58.000 -0.021 0.000 1.264 109 F CB -0.020 39.023 39.000 0.071 0.000 1.001 109 F HN 0.003 nan 8.300 nan 0.000 0.479 110 K N -0.095 120.361 120.400 0.093 0.000 2.063 110 K HA -0.171 4.154 4.320 0.008 0.000 0.208 110 K C 2.245 178.773 176.600 -0.120 0.000 1.048 110 K CA 1.733 58.031 56.287 0.017 0.000 0.928 110 K CB -0.448 32.111 32.500 0.098 0.000 0.713 110 K HN 0.202 nan 8.250 nan 0.000 0.442 111 S N 1.028 116.652 115.700 -0.126 0.000 2.356 111 S HA -0.125 4.349 4.470 0.008 0.000 0.223 111 S C 1.948 176.347 174.600 -0.335 0.000 1.032 111 S CA 1.370 59.496 58.200 -0.122 0.000 1.005 111 S CB -0.137 63.061 63.200 -0.003 0.000 0.867 111 S HN 0.246 nan 8.310 nan 0.000 0.449 112 M N 0.967 120.112 119.600 -0.758 0.000 2.086 112 M HA -0.131 4.354 4.480 0.008 0.000 0.261 112 M C 2.408 178.137 176.300 -0.952 0.000 1.067 112 M CA 1.421 55.944 55.300 -1.295 0.000 1.116 112 M CB -0.502 31.004 32.600 -1.823 0.000 1.348 112 M HN 0.347 nan 8.290 nan 0.000 0.407 113 E N 0.450 120.182 120.200 -0.780 0.000 2.153 113 E HA -0.160 4.195 4.350 0.008 0.000 0.194 113 E C 1.611 178.231 176.600 0.033 0.000 0.988 113 E CA 1.255 57.410 56.400 -0.409 0.000 0.811 113 E CB 0.107 29.489 29.700 -0.531 0.000 0.746 113 E HN 0.487 nan 8.360 nan 0.000 0.466 114 A N 0.608 123.426 122.820 -0.004 0.000 2.275 114 A HA -0.002 4.323 4.320 0.008 0.000 0.212 114 A C 0.611 178.233 177.584 0.064 0.000 1.201 114 A CA -0.154 51.955 52.037 0.120 0.000 0.843 114 A CB 0.183 19.228 19.000 0.075 0.000 0.873 114 A HN 0.143 nan 8.150 nan 0.000 0.492 115 D N 0.691 121.111 120.400 0.035 0.000 2.382 115 D HA 0.130 4.775 4.640 0.008 0.000 0.259 115 D C 0.986 177.323 176.300 0.062 0.000 1.224 115 D CA 0.075 54.127 54.000 0.087 0.000 0.894 115 D CB 0.559 41.486 40.800 0.211 0.000 1.127 115 D HN 0.302 nan 8.370 nan 0.000 0.487 116 L N 4.054 125.238 121.223 -0.065 0.000 2.191 116 L HA -0.166 4.178 4.340 0.008 0.000 0.212 116 L C 2.115 178.906 176.870 -0.131 0.000 1.103 116 L CA 0.583 55.343 54.840 -0.134 0.000 0.769 116 L CB -0.349 41.569 42.059 -0.234 0.000 0.908 116 L HN 0.538 nan 8.230 nan 0.000 0.438 117 H N -0.727 118.307 119.070 -0.060 0.000 2.457 117 H HA -0.143 4.417 4.556 0.007 0.000 0.297 117 H C 1.511 176.836 175.328 -0.006 0.000 1.092 117 H CA 1.331 57.290 56.048 -0.147 0.000 1.309 117 H CB -0.117 29.320 29.762 -0.542 0.000 1.382 117 H HN 0.330 nan 8.280 nan 0.000 0.535 118 N N -0.102 118.713 118.700 0.191 0.000 2.235 118 N HA 0.088 4.833 4.740 0.008 0.000 0.209 118 N C -0.701 174.930 175.510 0.201 0.000 1.122 118 N CA 0.000 53.179 53.050 0.215 0.000 0.845 118 N CB 0.332 38.971 38.487 0.254 0.000 1.004 118 N HN 0.074 nan 8.380 nan 0.000 0.499 119 L N 0.971 122.285 121.223 0.152 0.000 2.333 119 L HA 0.565 4.910 4.340 0.008 0.000 0.280 119 L C -0.732 176.290 176.870 0.253 0.000 1.004 119 L CA -1.047 53.896 54.840 0.172 0.000 0.820 119 L CB 1.762 43.868 42.059 0.078 0.000 1.247 119 L HN -0.127 nan 8.230 nan 0.000 0.416 120 V N 1.506 121.540 119.914 0.200 0.000 3.007 120 V HA 0.735 4.860 4.120 0.008 0.000 0.311 120 V C -2.796 173.148 176.094 -0.251 0.000 1.120 120 V CA -2.293 60.001 62.300 -0.010 0.000 0.980 120 V CB 2.135 33.633 31.823 -0.542 0.000 1.033 120 V HN 0.495 nan 8.190 nan 0.000 0.429 121 P HA 0.620 nan 4.420 nan 0.000 0.287 121 P C -0.681 176.355 177.300 -0.440 0.000 1.281 121 P CA 0.084 62.618 63.100 -0.943 0.000 0.781 121 P CB 1.565 32.699 31.700 -0.943 0.000 0.903 122 A N 4.473 127.071 122.820 -0.370 0.000 2.454 122 A HA 0.595 4.919 4.320 0.008 0.000 0.302 122 A C -0.031 177.422 177.584 -0.220 0.000 1.079 122 A CA -1.079 50.863 52.037 -0.158 0.000 0.731 122 A CB 0.828 19.866 19.000 0.064 0.000 1.299 122 A HN 0.465 nan 8.150 nan 0.000 0.413 123 I N 2.075 122.512 120.570 -0.222 0.000 2.752 123 I HA -0.030 4.145 4.170 0.008 0.000 0.289 123 I C 1.801 177.792 176.117 -0.209 0.000 1.197 123 I CA 0.747 61.868 61.300 -0.299 0.000 1.432 123 I CB 0.767 38.471 38.000 -0.492 0.000 1.359 123 I HN 0.911 nan 8.210 nan 0.000 0.571 124 G N 4.460 113.155 108.800 -0.174 0.000 2.442 124 G HA2 -0.266 3.698 3.960 0.008 0.000 0.219 124 G HA3 -0.266 3.698 3.960 0.008 0.000 0.219 124 G C 1.407 176.273 174.900 -0.058 0.000 1.141 124 G CA 0.730 45.772 45.100 -0.097 0.000 0.763 124 G HN 0.819 nan 8.290 nan 0.000 0.554 125 E N -0.090 120.086 120.200 -0.040 0.000 2.110 125 E HA -0.101 4.254 4.350 0.008 0.000 0.193 125 E C 2.591 179.190 176.600 -0.002 0.000 0.988 125 E CA 1.047 57.482 56.400 0.058 0.000 0.804 125 E CB -0.055 29.768 29.700 0.205 0.000 0.745 125 E HN 0.278 nan 8.360 nan 0.000 0.458 126 V N 1.570 121.382 119.914 -0.170 0.000 2.307 126 V HA -0.254 3.871 4.120 0.008 0.000 0.245 126 V C 2.339 178.243 176.094 -0.317 0.000 1.045 126 V CA 1.948 63.964 62.300 -0.472 0.000 1.024 126 V CB -0.894 30.506 31.823 -0.705 0.000 0.651 126 V HN 0.374 nan 8.190 nan 0.000 0.449 127 N N 1.184 119.801 118.700 -0.137 0.000 2.061 127 N HA -0.148 4.597 4.740 0.008 0.000 0.193 127 N C 1.841 177.333 175.510 -0.030 0.000 1.030 127 N CA 2.109 55.144 53.050 -0.024 0.000 0.856 127 N CB -0.695 37.805 38.487 0.021 0.000 1.023 127 N HN 0.393 nan 8.380 nan 0.000 0.424 128 G N -0.377 108.412 108.800 -0.019 0.000 2.421 128 G HA2 -0.219 3.745 3.960 0.008 0.000 0.216 128 G HA3 -0.219 3.745 3.960 0.008 0.000 0.216 128 G C 1.248 176.153 174.900 0.008 0.000 1.171 128 G CA 0.962 46.064 45.100 0.003 0.000 0.775 128 G HN 0.316 nan 8.290 nan 0.000 0.543 129 D N -0.212 120.233 120.400 0.074 0.000 2.144 129 D HA -0.055 4.590 4.640 0.008 0.000 0.200 129 D C 2.424 178.726 176.300 0.004 0.000 0.978 129 D CA 0.382 54.518 54.000 0.227 0.000 0.833 129 D CB -0.187 40.869 40.800 0.427 0.000 0.961 129 D HN 0.156 nan 8.370 nan 0.000 0.470 130 R N 0.889 121.340 120.500 -0.081 0.000 2.115 130 R HA -0.094 4.251 4.340 0.008 0.000 0.230 130 R C 1.145 177.131 176.300 -0.524 0.000 1.111 130 R CA 1.024 57.045 56.100 -0.132 0.000 0.976 130 R CB -0.155 30.180 30.300 0.058 0.000 0.870 130 R HN 0.099 nan 8.270 nan 0.000 0.445 131 S N -0.105 115.356 115.700 -0.398 0.000 3.938 131 S HA -0.260 4.214 4.470 0.008 0.000 0.624 131 S C 0.372 174.774 174.600 -0.330 0.000 2.186 131 S CA 1.538 59.472 58.200 -0.445 0.000 4.144 131 S CB -1.318 61.409 63.200 -0.788 0.000 0.230 131 S HN 0.672 nan 8.310 nan 0.000 0.755 132 N N 1.068 119.544 118.700 -0.373 0.000 2.251 132 N HA 0.282 5.026 4.740 0.008 0.000 0.217 132 N C -0.527 174.974 175.510 -0.015 0.000 1.124 132 N CA 0.099 53.038 53.050 -0.184 0.000 0.843 132 N CB -0.292 37.963 38.487 -0.386 0.000 1.024 132 N HN 0.296 nan 8.380 nan 0.000 0.501 133 F N 2.385 122.253 119.950 -0.137 0.000 2.518 133 F HA 0.124 4.650 4.527 -0.003 0.000 0.359 133 F C 1.697 177.370 175.800 -0.213 0.000 1.118 133 F CA -1.240 56.674 58.000 -0.143 0.000 1.287 133 F CB 0.241 39.176 39.000 -0.109 0.000 1.132 133 F HN 0.019 nan 8.300 nan 0.000 0.587 134 R N 1.943 122.483 120.500 0.067 0.000 2.679 134 R HA 0.399 4.743 4.340 0.008 0.000 0.269 134 R C -1.195 175.048 176.300 -0.097 0.000 1.076 134 R CA -0.354 55.733 56.100 -0.023 0.000 1.160 134 R CB 0.226 30.555 30.300 0.049 0.000 1.054 134 R HN 0.372 nan 8.270 nan 0.000 0.507 135 F N 0.033 120.053 119.950 0.117 0.000 2.397 135 F HA 0.437 4.959 4.527 -0.008 0.000 0.331 135 F C 1.004 176.815 175.800 0.019 0.000 1.090 135 F CA -0.041 58.031 58.000 0.120 0.000 1.065 135 F CB 1.989 41.121 39.000 0.220 0.000 1.184 135 F HN 0.721 nan 8.300 nan 0.000 0.499 136 S N 0.606 116.526 115.700 0.367 0.000 2.873 136 S HA 0.552 5.027 4.470 0.008 0.000 0.303 136 S C -1.866 172.939 174.600 0.342 0.000 1.222 136 S CA -0.699 57.646 58.200 0.242 0.000 0.923 136 S CB 1.574 64.907 63.200 0.221 0.000 1.286 136 S HN 0.683 nan 8.310 nan 0.000 0.571 137 Q N -0.271 119.710 119.800 0.300 0.000 2.482 137 Q HA 0.695 5.040 4.340 0.008 0.000 0.286 137 Q C -1.934 174.211 176.000 0.241 0.000 1.007 137 Q CA -1.032 54.809 55.803 0.064 0.000 0.801 137 Q CB 1.640 30.456 28.738 0.130 0.000 1.455 137 Q HN 0.778 nan 8.270 nan 0.000 0.398 138 W N -0.036 121.286 121.300 0.037 0.000 3.118 138 W HA 0.571 5.222 4.660 -0.016 0.000 0.328 138 W C -1.239 175.284 176.519 0.006 0.000 1.239 138 W CA -0.865 56.489 57.345 0.014 0.000 1.176 138 W CB 0.828 30.282 29.460 -0.011 0.000 1.433 138 W HN 0.575 nan 8.180 nan 0.000 0.562 139 N N 1.326 120.170 118.700 0.241 0.000 2.470 139 N HA 0.487 5.231 4.740 0.008 0.000 0.268 139 N C 0.240 175.857 175.510 0.180 0.000 1.136 139 N CA 1.683 54.812 53.050 0.132 0.000 0.961 139 N CB 0.922 39.472 38.487 0.105 0.000 1.067 139 N HN 1.156 nan 8.380 nan 0.000 0.468 140 G N 1.511 110.372 108.800 0.100 0.000 2.592 140 G HA2 -0.188 3.776 3.960 0.008 0.000 0.684 140 G HA3 -0.188 3.776 3.960 0.008 0.000 0.684 140 G C 0.197 175.167 174.900 0.117 0.000 1.291 140 G CA -0.011 45.155 45.100 0.109 0.000 0.891 140 G HN 0.735 nan 8.290 nan 0.000 0.544 141 S N -0.945 114.812 115.700 0.095 0.000 2.605 141 S HA 0.231 4.706 4.470 0.008 0.000 0.217 141 S C 0.857 175.508 174.600 0.085 0.000 0.958 141 S CA 1.016 59.253 58.200 0.061 0.000 0.919 141 S CB 0.203 63.426 63.200 0.039 0.000 0.780 141 S HN 0.858 nan 8.310 nan 0.000 0.507 142 K N 1.689 122.197 120.400 0.181 0.000 2.453 142 K HA 0.252 4.576 4.320 0.008 0.000 0.280 142 K C 1.217 177.882 176.600 0.109 0.000 1.045 142 K CA 1.054 57.423 56.287 0.136 0.000 1.059 142 K CB -0.616 31.921 32.500 0.062 0.000 0.901 142 K HN 0.462 nan 8.250 nan 0.000 0.475 143 G N 2.365 110.982 108.800 -0.306 0.000 2.179 143 G HA2 -0.313 3.652 3.960 0.008 0.000 0.260 143 G HA3 -0.313 3.652 3.960 0.008 0.000 0.260 143 G C 0.180 174.421 174.900 -1.098 0.000 0.977 143 G CA 0.157 44.663 45.100 -0.989 0.000 0.641 143 G HN 0.882 nan 8.290 nan 0.000 0.533 144 A N 0.219 122.719 122.820 -0.532 0.000 2.990 144 A HA 0.696 5.020 4.320 0.008 0.000 0.282 144 A C 0.725 178.216 177.584 -0.156 0.000 1.688 144 A CA 0.028 51.931 52.037 -0.223 0.000 1.391 144 A CB -0.722 18.233 19.000 -0.075 0.000 1.112 144 A HN 0.585 nan 8.150 nan 0.000 0.588 145 F N -0.483 119.327 119.950 -0.234 0.000 2.727 145 F HA 0.120 4.653 4.527 0.010 0.000 0.302 145 F C 0.188 175.494 175.800 -0.823 0.000 1.097 145 F CA 0.004 57.649 58.000 -0.592 0.000 1.330 145 F CB 0.302 38.834 39.000 -0.781 0.000 1.084 145 F HN 0.650 nan 8.300 nan 0.000 0.578 146 Y N 0.004 120.334 120.300 0.050 0.000 2.720 146 Y HA 0.464 5.018 4.550 0.007 0.000 0.268 146 Y C 1.223 176.974 175.900 -0.249 0.000 1.142 146 Y CA -0.212 57.756 58.100 -0.221 0.000 1.193 146 Y CB 0.101 38.469 38.460 -0.153 0.000 1.176 146 Y HN 0.140 nan 8.280 nan 0.000 0.542 147 G N 0.541 109.303 108.800 -0.063 0.000 2.536 147 G HA2 -0.345 3.620 3.960 0.008 0.000 0.280 147 G HA3 -0.345 3.620 3.960 0.008 0.000 0.280 147 G C 1.043 175.953 174.900 0.016 0.000 1.152 147 G CA 0.452 45.530 45.100 -0.037 0.000 0.970 147 G HN 0.217 nan 8.290 nan 0.000 0.549 148 Q N -0.409 119.408 119.800 0.029 0.000 2.167 148 Q HA -0.037 4.308 4.340 0.008 0.000 0.202 148 Q C 1.955 177.995 176.000 0.068 0.000 0.970 148 Q CA 1.191 57.020 55.803 0.043 0.000 0.855 148 Q CB -0.665 28.099 28.738 0.043 0.000 0.911 148 Q HN 0.715 nan 8.270 nan 0.000 0.438 149 c N 1.752 120.422 118.600 0.116 0.000 2.624 149 c HA 0.386 4.960 4.570 0.008 0.000 0.397 149 c C 1.413 175.602 174.090 0.164 0.000 1.331 149 c CA -0.224 56.204 56.329 0.164 0.000 1.716 149 c CB -0.444 42.237 42.510 0.286 0.000 2.452 149 c HN 0.437 nan 8.230 nan 0.000 0.586 150 A N 6.021 128.900 122.820 0.098 0.000 2.346 150 A HA 0.225 4.550 4.320 0.008 0.000 0.242 150 A C 0.355 177.956 177.584 0.029 0.000 1.323 150 A CA -0.308 51.751 52.037 0.037 0.000 0.940 150 A CB -0.546 18.428 19.000 -0.042 0.000 0.943 150 A HN 0.876 nan 8.150 nan 0.000 0.501 151 F N 1.129 121.073 119.950 -0.009 0.000 2.471 151 F HA 0.376 4.910 4.527 0.012 0.000 0.353 151 F C 0.486 176.314 175.800 0.047 0.000 1.113 151 F CA 0.622 58.586 58.000 -0.059 0.000 1.262 151 F CB 0.714 39.599 39.000 -0.192 0.000 1.146 151 F HN 0.099 nan 8.300 nan 0.000 0.578 152 K N 4.248 124.496 120.400 -0.254 0.000 2.422 152 K HA 0.661 4.986 4.320 0.008 0.000 0.251 152 K C -1.688 174.944 176.600 0.052 0.000 0.933 152 K CA -1.028 55.218 56.287 -0.068 0.000 0.798 152 K CB 2.623 34.964 32.500 -0.266 0.000 1.238 152 K HN 0.305 nan 8.250 nan 0.000 0.428 153 V N 1.700 121.694 119.914 0.133 0.000 2.483 153 V HA 0.165 4.290 4.120 0.008 0.000 0.297 153 V C -1.016 175.004 176.094 -0.124 0.000 1.027 153 V CA -0.720 61.614 62.300 0.056 0.000 0.855 153 V CB 1.714 33.494 31.823 -0.073 0.000 0.995 153 V HN 0.740 nan 8.190 nan 0.000 0.424 154 D N 3.666 124.011 120.400 -0.091 0.000 2.467 154 D HA 0.333 4.978 4.640 0.008 0.000 0.220 154 D C 0.622 176.783 176.300 -0.231 0.000 1.103 154 D CA -0.302 53.571 54.000 -0.213 0.000 0.886 154 D CB 0.715 41.232 40.800 -0.472 0.000 1.025 154 D HN 0.342 nan 8.370 nan 0.000 0.514 155 F N 2.243 122.246 119.950 0.089 0.000 2.102 155 F HA -0.079 4.456 4.527 0.013 0.000 0.298 155 F C 2.534 178.264 175.800 -0.117 0.000 1.105 155 F CA 0.854 58.904 58.000 0.083 0.000 1.239 155 F CB 0.012 39.143 39.000 0.218 0.000 0.991 155 F HN 0.307 nan 8.300 nan 0.000 0.474 156 K N 0.441 120.900 120.400 0.099 0.000 2.057 156 K HA -0.125 4.200 4.320 0.008 0.000 0.207 156 K C 2.194 178.708 176.600 -0.142 0.000 1.049 156 K CA 1.439 57.717 56.287 -0.015 0.000 0.931 156 K CB -0.612 31.882 32.500 -0.009 0.000 0.714 156 K HN 0.332 nan 8.250 nan 0.000 0.440 157 G N 0.292 108.956 108.800 -0.227 0.000 2.744 157 G HA2 -0.129 3.835 3.960 0.008 0.000 0.211 157 G HA3 -0.129 3.835 3.960 0.008 0.000 0.211 157 G C -0.167 174.483 174.900 -0.416 0.000 1.143 157 G CA -0.040 44.885 45.100 -0.291 0.000 0.788 157 G HN 0.397 nan 8.290 nan 0.000 0.534 158 R N -1.740 118.331 120.500 -0.714 0.000 3.333 158 R HA -0.139 4.206 4.340 0.008 0.000 0.256 158 R C -0.882 174.861 176.300 -0.928 0.000 1.010 158 R CA 0.560 55.829 56.100 -1.386 0.000 0.680 158 R CB -2.296 27.582 30.300 -0.703 0.000 1.102 158 R HN 0.319 nan 8.270 nan 0.000 0.440 159 V N -0.714 118.816 119.914 -0.640 0.000 2.971 159 V HA 0.854 4.978 4.120 0.008 0.000 0.309 159 V C -1.143 175.046 176.094 0.158 0.000 1.130 159 V CA -0.046 62.183 62.300 -0.118 0.000 0.964 159 V CB 2.255 34.044 31.823 -0.056 0.000 1.029 159 V HN 0.346 nan 8.190 nan 0.000 0.427 160 A N 4.130 127.118 122.820 0.280 0.000 2.401 160 A HA 0.847 5.172 4.320 0.008 0.000 0.310 160 A C -0.784 176.874 177.584 0.123 0.000 1.075 160 A CA -0.629 51.547 52.037 0.232 0.000 0.746 160 A CB 1.704 20.805 19.000 0.167 0.000 1.277 160 A HN 0.922 nan 8.150 nan 0.000 0.425 161 E N 2.719 122.681 120.200 -0.397 0.000 2.113 161 E HA 0.498 4.853 4.350 0.008 0.000 0.273 161 E C -2.642 173.485 176.600 -0.789 0.000 0.924 161 E CA -2.110 53.930 56.400 -0.599 0.000 0.764 161 E CB 1.693 30.702 29.700 -1.152 0.000 1.104 161 E HN 0.436 nan 8.360 nan 0.000 0.406 162 P HA 0.346 nan 4.420 nan 0.000 0.284 162 P C -2.698 174.345 177.300 -0.427 0.000 1.258 162 P CA -2.131 60.638 63.100 -0.553 0.000 0.824 162 P CB 0.806 32.211 31.700 -0.492 0.000 1.038 163 P HA -0.017 nan 4.420 nan 0.000 0.267 163 P C 0.939 178.002 177.300 -0.395 0.000 1.200 163 P CA 0.328 63.282 63.100 -0.242 0.000 0.772 163 P CB 0.145 31.787 31.700 -0.098 0.000 0.855 164 A N 3.415 126.009 122.820 -0.377 0.000 1.927 164 A HA -0.303 4.022 4.320 0.008 0.000 0.220 164 A C 1.975 179.237 177.584 -0.536 0.000 1.185 164 A CA 2.464 54.199 52.037 -0.503 0.000 0.639 164 A CB -1.476 17.408 19.000 -0.193 0.000 0.820 164 A HN 0.703 nan 8.150 nan 0.000 0.451 165 Q N 0.567 120.183 119.800 -0.306 0.000 2.291 165 Q HA -0.103 4.242 4.340 0.008 0.000 0.206 165 Q C 1.608 177.413 176.000 -0.325 0.000 0.976 165 Q CA 2.198 57.861 55.803 -0.233 0.000 0.875 165 Q CB -0.990 27.666 28.738 -0.137 0.000 0.927 165 Q HN 0.701 nan 8.270 nan 0.000 0.450 166 S N -0.961 114.464 115.700 -0.458 0.000 2.517 166 S HA 0.191 4.665 4.470 0.008 0.000 0.214 166 S C 1.689 176.007 174.600 -0.469 0.000 0.991 166 S CA -0.286 57.576 58.200 -0.563 0.000 0.906 166 S CB 0.069 62.852 63.200 -0.695 0.000 0.789 166 S HN 0.352 nan 8.310 nan 0.000 0.513 167 R N 1.099 121.152 120.500 -0.745 0.000 2.081 167 R HA 0.047 4.392 4.340 0.008 0.000 0.235 167 R C 2.597 178.675 176.300 -0.370 0.000 1.131 167 R CA 1.376 56.902 56.100 -0.958 0.000 0.960 167 R CB -0.910 28.140 30.300 -2.083 0.000 0.856 167 R HN 0.561 nan 8.270 nan 0.000 0.436 168 G N 0.739 109.399 108.800 -0.233 0.000 2.418 168 G HA2 -0.263 3.702 3.960 0.008 0.000 0.217 168 G HA3 -0.263 3.702 3.960 0.008 0.000 0.217 168 G C 1.547 176.545 174.900 0.163 0.000 1.158 168 G CA 0.781 45.949 45.100 0.113 0.000 0.771 168 G HN 0.407 nan 8.290 nan 0.000 0.545 169 A N 0.675 123.581 122.820 0.143 0.000 1.898 169 A HA 0.085 4.409 4.320 0.008 0.000 0.216 169 A C 2.400 180.203 177.584 0.365 0.000 1.181 169 A CA 1.193 53.390 52.037 0.266 0.000 0.620 169 A CB -0.349 18.867 19.000 0.360 0.000 0.819 169 A HN 0.369 nan 8.150 nan 0.000 0.442 170 I N -0.176 120.626 120.570 0.386 0.000 2.163 170 I HA -0.327 3.847 4.170 0.008 0.000 0.243 170 I C 3.005 179.426 176.117 0.507 0.000 1.085 170 I CA 1.198 62.784 61.300 0.476 0.000 1.347 170 I CB -0.353 37.845 38.000 0.331 0.000 1.044 170 I HN 0.372 nan 8.210 nan 0.000 0.408 171 A N 0.754 123.824 122.820 0.415 0.000 1.877 171 A HA -0.216 4.109 4.320 0.008 0.000 0.216 171 A C 2.372 180.116 177.584 0.267 0.000 1.186 171 A CA 1.616 53.872 52.037 0.366 0.000 0.620 171 A CB -0.611 18.620 19.000 0.386 0.000 0.822 171 A HN 0.330 nan 8.150 nan 0.000 0.443 172 R N -1.006 119.641 120.500 0.245 0.000 2.148 172 R HA -0.050 4.294 4.340 0.008 0.000 0.227 172 R C 2.074 178.505 176.300 0.220 0.000 1.103 172 R CA 1.552 57.766 56.100 0.190 0.000 0.983 172 R CB -0.456 29.984 30.300 0.234 0.000 0.874 172 R HN 0.550 nan 8.270 nan 0.000 0.451 173 T N -0.115 114.615 114.554 0.295 0.000 2.770 173 T HA -0.104 4.251 4.350 0.008 0.000 0.263 173 T C 1.308 176.209 174.700 0.336 0.000 1.039 173 T CA 1.068 63.358 62.100 0.316 0.000 1.142 173 T CB -0.283 68.765 68.868 0.300 0.000 0.868 173 T HN 0.197 nan 8.240 nan 0.000 0.435 174 Y N 1.469 121.923 120.300 0.256 0.000 2.181 174 Y HA -0.019 4.557 4.550 0.044 0.000 0.288 174 Y C 2.218 178.180 175.900 0.103 0.000 1.146 174 Y CA 0.943 59.193 58.100 0.250 0.000 1.164 174 Y CB -0.532 38.073 38.460 0.242 0.000 0.982 174 Y HN 0.120 nan 8.280 nan 0.000 0.515 175 L N -1.736 119.511 121.223 0.041 0.000 2.046 175 L HA -0.264 4.081 4.340 0.008 0.000 0.208 175 L C 2.292 178.934 176.870 -0.380 0.000 1.077 175 L CA 1.608 56.178 54.840 -0.449 0.000 0.747 175 L CB -0.864 40.487 42.059 -1.179 0.000 0.896 175 L HN 0.269 nan 8.230 nan 0.000 0.432 176 Y N 0.364 120.562 120.300 -0.170 0.000 2.097 176 Y HA -0.313 4.240 4.550 0.005 0.000 0.282 176 Y C 2.657 178.643 175.900 0.144 0.000 1.152 176 Y CA 1.729 59.931 58.100 0.170 0.000 1.136 176 Y CB -0.100 38.454 38.460 0.157 0.000 0.975 176 Y HN 0.017 nan 8.280 nan 0.000 0.498 177 M N 0.162 119.821 119.600 0.098 0.000 2.132 177 M HA -0.186 4.299 4.480 0.008 0.000 0.263 177 M C 2.015 178.463 176.300 0.247 0.000 1.065 177 M CA 1.757 57.159 55.300 0.170 0.000 1.122 177 M CB -1.532 31.277 32.600 0.348 0.000 1.365 177 M HN 0.404 nan 8.290 nan 0.000 0.411 178 N N 0.774 119.543 118.700 0.116 0.000 2.244 178 N HA -0.161 4.583 4.740 0.008 0.000 0.183 178 N C 1.345 176.764 175.510 -0.151 0.000 1.016 178 N CA 1.387 54.323 53.050 -0.190 0.000 0.866 178 N CB -0.145 38.233 38.487 -0.181 0.000 0.980 178 N HN 0.354 nan 8.380 nan 0.000 0.430 179 N N -0.268 118.381 118.700 -0.085 0.000 2.290 179 N HA -0.073 4.672 4.740 0.008 0.000 0.179 179 N C 1.472 176.863 175.510 -0.198 0.000 1.016 179 N CA 0.711 53.730 53.050 -0.052 0.000 0.871 179 N CB -0.042 38.549 38.487 0.173 0.000 0.987 179 N HN 0.157 nan 8.380 nan 0.000 0.431 180 E N -1.265 118.677 120.200 -0.430 0.000 2.112 180 E HA 0.036 4.391 4.350 0.008 0.000 0.190 180 E C -0.483 175.686 176.600 -0.718 0.000 0.979 180 E CA 1.061 57.012 56.400 -0.748 0.000 0.814 180 E CB 0.098 28.961 29.700 -1.395 0.000 0.762 180 E HN 0.448 nan 8.360 nan 0.000 0.460 181 Y N -1.122 119.120 120.300 -0.097 0.000 2.693 181 Y HA 0.503 5.055 4.550 0.002 0.000 0.331 181 Y C -0.191 175.717 175.900 0.013 0.000 1.092 181 Y CA -1.428 56.670 58.100 -0.004 0.000 1.131 181 Y CB 1.270 39.760 38.460 0.049 0.000 1.318 181 Y HN -0.438 nan 8.280 nan 0.000 0.510 182 K N 2.433 122.993 120.400 0.268 0.000 2.449 182 K HA 0.423 4.748 4.320 0.008 0.000 0.257 182 K C -1.545 175.194 176.600 0.231 0.000 0.989 182 K CA -0.202 56.154 56.287 0.115 0.000 0.916 182 K CB 0.950 33.492 32.500 0.071 0.000 1.136 182 K HN 0.640 nan 8.250 nan 0.000 0.439 183 F N -1.089 118.887 119.950 0.043 0.000 2.741 183 F HA 0.408 4.923 4.527 -0.019 0.000 0.313 183 F C -0.678 175.130 175.800 0.015 0.000 1.153 183 F CA -1.487 56.525 58.000 0.020 0.000 0.931 183 F CB 0.934 39.970 39.000 0.060 0.000 1.335 183 F HN 0.223 nan 8.300 nan 0.000 0.460 184 N N 1.182 119.967 118.700 0.141 0.000 2.470 184 N HA 0.478 5.223 4.740 0.008 0.000 0.268 184 N C -1.654 173.935 175.510 0.132 0.000 1.136 184 N CA -0.107 52.970 53.050 0.046 0.000 0.961 184 N CB 1.021 39.532 38.487 0.040 0.000 1.067 184 N HN 0.821 nan 8.380 nan 0.000 0.468 185 L N 3.153 124.379 121.223 0.005 0.000 2.439 185 L HA 0.465 4.810 4.340 0.008 0.000 0.270 185 L C -0.310 176.590 176.870 0.049 0.000 0.972 185 L CA -0.496 54.402 54.840 0.096 0.000 0.836 185 L CB 1.362 43.456 42.059 0.057 0.000 1.255 185 L HN 0.727 nan 8.230 nan 0.000 0.404 186 S N 3.263 119.009 115.700 0.076 0.000 2.566 186 S HA 0.075 4.550 4.470 0.008 0.000 0.280 186 S C 1.198 175.806 174.600 0.013 0.000 1.343 186 S CA 0.387 58.611 58.200 0.039 0.000 1.036 186 S CB 0.586 63.813 63.200 0.044 0.000 0.866 186 S HN 0.846 nan 8.310 nan 0.000 0.526 187 K N 1.898 122.298 120.400 0.000 0.000 2.074 187 K HA -0.194 4.131 4.320 0.008 0.000 0.209 187 K C 2.246 178.834 176.600 -0.020 0.000 1.048 187 K CA 1.552 57.833 56.287 -0.010 0.000 0.926 187 K CB -0.926 31.569 32.500 -0.009 0.000 0.713 187 K HN 0.816 nan 8.250 nan 0.000 0.444 188 A N 1.030 123.838 122.820 -0.020 0.000 1.902 188 A HA -0.197 4.128 4.320 0.008 0.000 0.217 188 A C 2.109 179.651 177.584 -0.070 0.000 1.181 188 A CA 1.415 53.428 52.037 -0.040 0.000 0.623 188 A CB -0.482 18.499 19.000 -0.032 0.000 0.818 188 A HN 0.407 nan 8.150 nan 0.000 0.443 189 Q N -0.482 119.286 119.800 -0.053 0.000 2.079 189 Q HA -0.128 4.217 4.340 0.008 0.000 0.200 189 Q C 2.326 178.272 176.000 -0.090 0.000 0.974 189 Q CA 1.340 57.091 55.803 -0.087 0.000 0.840 189 Q CB -0.319 28.411 28.738 -0.014 0.000 0.898 189 Q HN 0.684 nan 8.270 nan 0.000 0.430 190 R N 0.500 120.979 120.500 -0.035 0.000 2.083 190 R HA -0.170 4.175 4.340 0.008 0.000 0.237 190 R C 2.337 178.606 176.300 -0.051 0.000 1.137 190 R CA 1.525 57.608 56.100 -0.028 0.000 0.951 190 R CB -0.180 30.109 30.300 -0.018 0.000 0.851 190 R HN 0.398 nan 8.270 nan 0.000 0.434 191 Q N 0.425 120.191 119.800 -0.057 0.000 2.119 191 Q HA -0.108 4.237 4.340 0.008 0.000 0.201 191 Q C 2.280 178.220 176.000 -0.100 0.000 0.972 191 Q CA 0.914 56.683 55.803 -0.055 0.000 0.847 191 Q CB -0.083 28.631 28.738 -0.041 0.000 0.903 191 Q HN 0.346 nan 8.270 nan 0.000 0.433 192 L N 0.133 121.250 121.223 -0.177 0.000 2.046 192 L HA -0.193 4.151 4.340 0.008 0.000 0.208 192 L C 2.165 178.792 176.870 -0.404 0.000 1.077 192 L CA 0.959 55.593 54.840 -0.344 0.000 0.747 192 L CB -0.014 41.775 42.059 -0.451 0.000 0.896 192 L HN 0.282 nan 8.230 nan 0.000 0.432 193 M N -0.726 118.720 119.600 -0.257 0.000 2.200 193 M HA -0.161 4.324 4.480 0.008 0.000 0.265 193 M C 2.047 178.369 176.300 0.037 0.000 1.066 193 M CA 1.466 56.712 55.300 -0.090 0.000 1.127 193 M CB -1.071 31.504 32.600 -0.042 0.000 1.379 193 M HN 0.302 nan 8.290 nan 0.000 0.420 194 E N 0.562 120.764 120.200 0.003 0.000 2.077 194 E HA -0.141 4.214 4.350 0.008 0.000 0.193 194 E C 2.116 178.772 176.600 0.093 0.000 0.989 194 E CA 1.431 57.861 56.400 0.049 0.000 0.800 194 E CB -0.129 29.590 29.700 0.032 0.000 0.746 194 E HN 0.506 nan 8.360 nan 0.000 0.452 195 A N 0.675 123.536 122.820 0.069 0.000 1.898 195 A HA -0.163 4.162 4.320 0.008 0.000 0.216 195 A C 1.667 179.425 177.584 0.290 0.000 1.181 195 A CA 0.949 53.059 52.037 0.121 0.000 0.620 195 A CB -0.748 18.293 19.000 0.068 0.000 0.819 195 A HN 0.317 nan 8.150 nan 0.000 0.442 196 W N 0.611 121.985 121.300 0.124 0.000 2.363 196 W HA -0.123 4.589 4.660 0.087 0.000 0.296 196 W C 2.142 178.810 176.519 0.248 0.000 1.212 196 W CA 1.011 58.507 57.345 0.251 0.000 1.260 196 W CB -1.088 28.485 29.460 0.189 0.000 1.131 196 W HN 0.546 nan 8.180 nan 0.000 0.530 197 N N 0.694 119.620 118.700 0.377 0.000 2.069 197 N HA -0.196 4.549 4.740 0.008 0.000 0.191 197 N C 1.648 177.280 175.510 0.204 0.000 1.031 197 N CA 1.891 55.099 53.050 0.265 0.000 0.852 197 N CB -0.273 38.336 38.487 0.204 0.000 1.018 197 N HN -0.133 nan 8.380 nan 0.000 0.423 198 K N -0.046 120.452 120.400 0.163 0.000 2.155 198 K HA -0.072 4.253 4.320 0.008 0.000 0.203 198 K C 1.890 178.508 176.600 0.030 0.000 1.052 198 K CA 0.740 57.082 56.287 0.091 0.000 0.948 198 K CB -0.319 32.224 32.500 0.072 0.000 0.728 198 K HN 0.337 nan 8.250 nan 0.000 0.448 199 Q N -0.170 119.631 119.800 0.002 0.000 2.245 199 Q HA -0.055 4.290 4.340 0.008 0.000 0.201 199 Q C -0.364 175.351 176.000 -0.476 0.000 0.955 199 Q CA 1.136 56.779 55.803 -0.267 0.000 0.870 199 Q CB 0.223 28.726 28.738 -0.391 0.000 0.945 199 Q HN 0.247 nan 8.270 nan 0.000 0.461 200 Y N 0.577 120.890 120.300 0.021 0.000 2.686 200 Y HA 0.441 4.994 4.550 0.004 0.000 0.331 200 Y C -2.119 173.789 175.900 0.014 0.000 0.996 200 Y CA -3.024 55.065 58.100 -0.019 0.000 1.293 200 Y CB 1.257 39.666 38.460 -0.085 0.000 1.092 200 Y HN 0.062 nan 8.280 nan 0.000 0.524 201 P HA -0.072 nan 4.420 nan 0.000 0.268 201 P C -0.040 177.316 177.300 0.093 0.000 1.208 201 P CA -0.142 63.008 63.100 0.082 0.000 0.777 201 P CB 0.914 32.641 31.700 0.044 0.000 0.875 202 V N 2.658 122.619 119.914 0.079 0.000 2.673 202 V HA 0.082 4.206 4.120 0.008 0.000 0.303 202 V C 0.508 176.638 176.094 0.060 0.000 1.046 202 V CA 0.580 62.922 62.300 0.071 0.000 1.126 202 V CB 0.178 32.033 31.823 0.054 0.000 0.934 202 V HN 0.782 nan 8.190 nan 0.000 0.487 203 S N 3.732 119.473 115.700 0.068 0.000 2.672 203 S HA 0.194 4.669 4.470 0.008 0.000 0.276 203 S C 1.193 175.833 174.600 0.067 0.000 1.207 203 S CA 0.285 58.534 58.200 0.082 0.000 1.002 203 S CB 1.400 64.676 63.200 0.126 0.000 0.998 203 S HN 0.882 nan 8.310 nan 0.000 0.542 204 T N 0.184 114.793 114.554 0.091 0.000 2.833 204 T HA -0.123 4.232 4.350 0.008 0.000 0.269 204 T C 1.294 176.054 174.700 0.099 0.000 1.054 204 T CA 1.459 63.608 62.100 0.082 0.000 1.135 204 T CB -0.588 68.336 68.868 0.094 0.000 0.869 204 T HN 0.728 nan 8.240 nan 0.000 0.466 205 W N 1.357 122.615 121.300 -0.069 0.000 2.355 205 W HA -0.112 4.552 4.660 0.006 0.000 0.309 205 W C 1.874 178.291 176.519 -0.169 0.000 1.206 205 W CA 1.239 58.454 57.345 -0.217 0.000 1.284 205 W CB -0.170 29.022 29.460 -0.447 0.000 1.145 205 W HN 0.409 nan 8.180 nan 0.000 0.502 206 E N -0.026 119.997 120.200 -0.294 0.000 2.118 206 E HA -0.261 4.093 4.350 0.008 0.000 0.195 206 E C 2.185 178.596 176.600 -0.315 0.000 0.992 206 E CA 2.041 58.227 56.400 -0.357 0.000 0.804 206 E CB -0.412 29.239 29.700 -0.081 0.000 0.741 206 E HN 0.244 nan 8.360 nan 0.000 0.458 207 c N 0.067 118.558 118.600 -0.181 0.000 2.453 207 c HA -0.085 4.490 4.570 0.008 0.000 0.277 207 c C 2.858 176.854 174.090 -0.158 0.000 1.262 207 c CA 0.951 57.217 56.329 -0.106 0.000 1.718 207 c CB -0.945 41.542 42.510 -0.038 0.000 2.031 207 c HN 0.497 nan 8.230 nan 0.000 0.480 208 T N 0.470 114.890 114.554 -0.224 0.000 2.708 208 T HA -0.214 4.140 4.350 0.008 0.000 0.266 208 T C 2.022 176.448 174.700 -0.457 0.000 1.037 208 T CA 1.548 63.508 62.100 -0.234 0.000 1.146 208 T CB -0.350 68.471 68.868 -0.079 0.000 0.865 208 T HN 0.561 nan 8.240 nan 0.000 0.435 209 R N 0.885 120.804 120.500 -0.968 0.000 2.091 209 R HA -0.175 4.170 4.340 0.008 0.000 0.238 209 R C 2.225 178.246 176.300 -0.464 0.000 1.136 209 R CA 2.170 57.650 56.100 -1.033 0.000 0.959 209 R CB -0.455 28.924 30.300 -1.534 0.000 0.856 209 R HN 0.391 nan 8.270 nan 0.000 0.437 210 D N -0.105 120.116 120.400 -0.299 0.000 2.123 210 D HA -0.179 4.466 4.640 0.008 0.000 0.196 210 D C 1.540 177.803 176.300 -0.062 0.000 0.992 210 D CA 1.699 55.664 54.000 -0.058 0.000 0.833 210 D CB 0.087 40.917 40.800 0.050 0.000 0.954 210 D HN 0.403 nan 8.370 nan 0.000 0.455 211 E N -0.421 119.741 120.200 -0.062 0.000 2.077 211 E HA -0.140 4.214 4.350 0.008 0.000 0.193 211 E C 2.407 178.928 176.600 -0.132 0.000 0.989 211 E CA 0.742 57.118 56.400 -0.040 0.000 0.800 211 E CB 0.026 29.732 29.700 0.010 0.000 0.746 211 E HN 0.268 nan 8.360 nan 0.000 0.452 212 R N 0.334 120.736 120.500 -0.162 0.000 2.081 212 R HA -0.094 4.251 4.340 0.008 0.000 0.235 212 R C 2.399 178.585 176.300 -0.191 0.000 1.131 212 R CA 1.130 57.136 56.100 -0.156 0.000 0.960 212 R CB -0.319 29.887 30.300 -0.156 0.000 0.856 212 R HN 0.207 nan 8.270 nan 0.000 0.436 213 I N 0.614 121.035 120.570 -0.248 0.000 2.252 213 I HA -0.236 3.939 4.170 0.008 0.000 0.245 213 I C 2.613 178.551 176.117 -0.299 0.000 1.102 213 I CA 1.141 62.250 61.300 -0.320 0.000 1.385 213 I CB -0.389 37.290 38.000 -0.535 0.000 1.064 213 I HN 0.185 nan 8.210 nan 0.000 0.414 214 A N 0.797 123.430 122.820 -0.311 0.000 1.940 214 A HA -0.233 4.092 4.320 0.008 0.000 0.219 214 A C 2.302 179.731 177.584 -0.259 0.000 1.176 214 A CA 1.640 53.449 52.037 -0.381 0.000 0.631 214 A CB -0.453 18.002 19.000 -0.908 0.000 0.814 214 A HN 0.326 nan 8.150 nan 0.000 0.446 215 K N -0.686 119.591 120.400 -0.205 0.000 2.097 215 K HA -0.074 4.251 4.320 0.008 0.000 0.206 215 K C 1.691 178.223 176.600 -0.113 0.000 1.049 215 K CA 1.258 57.467 56.287 -0.131 0.000 0.933 215 K CB -0.200 32.241 32.500 -0.098 0.000 0.717 215 K HN 0.407 nan 8.250 nan 0.000 0.442 216 I N 0.600 121.092 120.570 -0.130 0.000 2.339 216 I HA -0.157 4.018 4.170 0.008 0.000 0.245 216 I C 2.353 178.408 176.117 -0.103 0.000 1.096 216 I CA 1.459 62.692 61.300 -0.111 0.000 1.408 216 I CB -0.686 37.238 38.000 -0.126 0.000 1.092 216 I HN 0.256 nan 8.210 nan 0.000 0.423 217 Q N -0.038 119.687 119.800 -0.125 0.000 2.391 217 Q HA 0.115 4.459 4.340 0.008 0.000 0.211 217 Q C 1.463 177.424 176.000 -0.065 0.000 0.908 217 Q CA 1.003 56.749 55.803 -0.095 0.000 0.920 217 Q CB 0.728 29.389 28.738 -0.128 0.000 1.056 217 Q HN 0.528 nan 8.270 nan 0.000 0.523 218 G N 1.361 110.106 108.800 -0.091 0.000 2.259 218 G HA2 -0.231 3.733 3.960 0.008 0.000 0.217 218 G HA3 -0.231 3.733 3.960 0.008 0.000 0.217 218 G C -0.204 174.651 174.900 -0.075 0.000 1.001 218 G CA 0.108 45.164 45.100 -0.072 0.000 0.627 218 G HN 0.518 nan 8.290 nan 0.000 0.501 219 N N 0.435 119.105 118.700 -0.049 0.000 2.240 219 N HA 0.459 5.203 4.740 0.008 0.000 0.302 219 N C -0.873 174.643 175.510 0.009 0.000 1.106 219 N CA -0.718 52.334 53.050 0.003 0.000 0.778 219 N CB 1.000 39.543 38.487 0.094 0.000 1.431 219 N HN 0.268 nan 8.380 nan 0.000 0.479 220 H N 0.425 119.494 119.070 -0.002 0.000 2.547 220 H HA 0.113 4.673 4.556 0.007 0.000 0.362 220 H C -0.103 175.093 175.328 -0.220 0.000 1.181 220 H CA -0.156 55.855 56.048 -0.062 0.000 1.376 220 H CB 1.135 30.784 29.762 -0.189 0.000 1.488 220 H HN 0.580 nan 8.280 nan 0.000 0.583 221 N N 2.233 120.681 118.700 -0.419 0.000 2.402 221 N HA -0.068 4.677 4.740 0.008 0.000 0.252 221 N C 1.130 176.652 175.510 0.019 0.000 1.118 221 N CA -0.034 52.748 53.050 -0.448 0.000 0.945 221 N CB 0.639 38.647 38.487 -0.798 0.000 1.147 221 N HN 0.635 nan 8.380 nan 0.000 0.495 222 Q N 3.058 122.904 119.800 0.077 0.000 2.234 222 Q HA -0.159 4.185 4.340 0.008 0.000 0.206 222 Q C 0.519 176.438 176.000 -0.135 0.000 0.980 222 Q CA 1.464 57.240 55.803 -0.045 0.000 0.869 222 Q CB -0.336 28.270 28.738 -0.220 0.000 0.912 222 Q HN 0.594 nan 8.270 nan 0.000 0.436 223 F N 0.386 120.401 119.950 0.109 0.000 2.456 223 F HA -0.019 4.523 4.527 0.026 0.000 0.298 223 F C 2.005 177.846 175.800 0.069 0.000 1.104 223 F CA 0.474 58.531 58.000 0.094 0.000 1.435 223 F CB 0.203 39.280 39.000 0.128 0.000 1.078 223 F HN -0.076 nan 8.300 nan 0.000 0.546 224 V N -1.298 118.734 119.914 0.196 0.000 2.436 224 V HA -0.222 3.903 4.120 0.008 0.000 0.240 224 V C 1.988 178.128 176.094 0.076 0.000 1.040 224 V CA 1.170 63.540 62.300 0.116 0.000 1.052 224 V CB -0.890 30.977 31.823 0.074 0.000 0.707 224 V HN 0.292 nan 8.190 nan 0.000 0.469 225 Y N 1.804 122.087 120.300 -0.029 0.000 2.114 225 Y HA -0.318 4.236 4.550 0.006 0.000 0.282 225 Y C 2.450 178.298 175.900 -0.088 0.000 1.165 225 Y CA 2.124 60.173 58.100 -0.085 0.000 1.148 225 Y CB -0.303 38.057 38.460 -0.166 0.000 0.972 225 Y HN 0.150 nan 8.280 nan 0.000 0.504 226 K N -0.320 119.937 120.400 -0.238 0.000 2.147 226 K HA -0.081 4.243 4.320 0.008 0.000 0.205 226 K C 2.267 178.735 176.600 -0.220 0.000 1.049 226 K CA 1.045 57.146 56.287 -0.309 0.000 0.936 226 K CB -0.318 32.088 32.500 -0.157 0.000 0.722 226 K HN 0.421 nan 8.250 nan 0.000 0.446 227 A N 0.732 123.487 122.820 -0.109 0.000 2.067 227 A HA -0.025 4.300 4.320 0.008 0.000 0.217 227 A C 1.222 178.759 177.584 -0.079 0.000 1.156 227 A CA 0.428 52.434 52.037 -0.053 0.000 0.683 227 A CB -0.357 18.659 19.000 0.027 0.000 0.808 227 A HN 0.283 nan 8.150 nan 0.000 0.455 228 c N 0.000 118.528 118.600 -0.120 0.000 2.653 228 c HA 0.000 4.575 4.570 0.008 0.000 0.325 228 c CA 0.000 56.264 56.329 -0.108 0.000 1.963 228 c CB 0.000 42.462 42.510 -0.081 0.000 2.134 228 c HN 0.000 nan 8.230 nan 0.000 0.568