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 3mlp_1_F DATA FIRST_RESID 36 DATA SEQUENCE VLDANTAAQS GVGLARAHFE KQPPSNLRKS NFFHFVLALY DRQGQPVEIE DATA SEQUENCE RTAFVGFVEK EKEANSEKTN NGIHYRLQLL YSNGIRTEQD FYVRLIDSMT DATA SEQUENCE KQAIVYEGQD KNPEMCRVLL THEIMCSRCC DKKSCGNRNE TPSDPVIIDR DATA SEQUENCE FFLKFFLKCN QNCLKNAGNP RDMRRFQVVV STTVNVDGHV LAVSDNMFVH DATA SEQUENCE NNSKHGXXXX XXXXSEAATP CIKAISPSEG WTTGGATVII IGDNFFDGLQ DATA SEQUENCE VIFGTMLVWS ELITPHAIRV QTPPRHIPGV VEVTLSYKSK QFCKGTPGRF DATA SEQUENCE IYTALN 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 36 V HA 0.000 nan 4.120 nan 0.000 0.244 36 V C 0.000 176.103 176.094 0.015 0.000 1.182 36 V CA 0.000 62.307 62.300 0.011 0.000 1.235 36 V CB 0.000 31.829 31.823 0.010 0.000 1.184 37 L N -0.737 120.497 121.223 0.018 0.000 2.479 37 L HA 1.093 5.457 4.340 0.041 0.000 0.255 37 L C -1.573 175.313 176.870 0.026 0.000 1.026 37 L CA -0.752 54.103 54.840 0.025 0.000 0.842 37 L CB 2.368 44.447 42.059 0.032 0.000 1.444 37 L HN 1.039 nan 8.230 nan 0.000 0.409 38 D N 0.079 120.498 120.400 0.032 0.000 2.622 38 D HA 0.681 5.346 4.640 0.041 0.000 0.255 38 D C -0.450 175.876 176.300 0.043 0.000 1.246 38 D CA -0.249 53.769 54.000 0.030 0.000 0.795 38 D CB 1.407 42.218 40.800 0.018 0.000 1.369 38 D HN 0.874 nan 8.370 nan 0.000 0.425 39 A N 0.556 123.400 122.820 0.039 0.000 2.372 39 A HA 0.214 4.558 4.320 0.041 0.000 0.271 39 A C 1.412 179.027 177.584 0.051 0.000 1.470 39 A CA 0.280 52.346 52.037 0.049 0.000 0.827 39 A CB -0.375 18.647 19.000 0.036 0.000 1.405 39 A HN 0.779 nan 8.150 nan 0.000 0.536 40 N N -0.371 118.362 118.700 0.055 0.000 2.503 40 N HA -0.190 4.575 4.740 0.041 0.000 0.189 40 N C 1.178 176.703 175.510 0.025 0.000 1.048 40 N CA 2.061 55.143 53.050 0.053 0.000 0.905 40 N CB -1.052 37.467 38.487 0.053 0.000 0.951 40 N HN 0.685 nan 8.380 nan 0.000 0.446 41 T N -2.363 112.199 114.554 0.014 0.000 2.881 41 T HA 0.058 4.433 4.350 0.041 0.000 0.270 41 T C 2.103 176.801 174.700 -0.005 0.000 1.068 41 T CA 1.017 63.118 62.100 0.001 0.000 1.131 41 T CB -0.411 68.457 68.868 -0.000 0.000 0.871 41 T HN 0.340 nan 8.240 nan 0.000 0.479 42 A N 1.856 124.676 122.820 0.001 0.000 1.972 42 A HA 0.275 4.620 4.320 0.041 0.000 0.219 42 A C 2.833 180.400 177.584 -0.028 0.000 1.169 42 A CA 1.799 53.824 52.037 -0.019 0.000 0.635 42 A CB -1.405 17.594 19.000 -0.003 0.000 0.810 42 A HN 0.754 nan 8.150 nan 0.000 0.446 43 A N -0.661 122.168 122.820 0.015 0.000 1.859 43 A HA -0.274 4.070 4.320 0.041 0.000 0.217 43 A C 2.108 179.696 177.584 0.007 0.000 1.198 43 A CA 1.873 53.931 52.037 0.036 0.000 0.629 43 A CB -0.613 18.422 19.000 0.058 0.000 0.830 43 A HN 0.630 nan 8.150 nan 0.000 0.446 44 Q N -1.153 118.644 119.800 -0.006 0.000 2.432 44 Q HA 0.018 4.382 4.340 0.041 0.000 0.205 44 Q C 2.124 178.111 176.000 -0.020 0.000 0.945 44 Q CA 0.757 56.553 55.803 -0.011 0.000 0.924 44 Q CB 0.072 28.801 28.738 -0.015 0.000 1.016 44 Q HN 0.622 nan 8.270 nan 0.000 0.503 45 S N -1.192 114.489 115.700 -0.031 0.000 2.453 45 S HA -0.011 4.484 4.470 0.041 0.000 0.231 45 S C 1.300 175.863 174.600 -0.063 0.000 1.005 45 S CA 1.205 59.381 58.200 -0.040 0.000 0.949 45 S CB 0.060 63.236 63.200 -0.040 0.000 0.774 45 S HN 0.639 nan 8.310 nan 0.000 0.510 46 G N -0.619 108.126 108.800 -0.092 0.000 2.367 46 G HA2 -0.192 3.792 3.960 0.041 0.000 0.181 46 G HA3 -0.192 3.792 3.960 0.041 0.000 0.181 46 G C 0.532 175.224 174.900 -0.346 0.000 1.000 46 G CA 0.187 45.205 45.100 -0.137 0.000 0.693 46 G HN 1.193 nan 8.290 nan 0.000 0.480 47 V N -1.330 118.342 119.914 -0.405 0.000 3.078 47 V HA 0.771 4.916 4.120 0.041 0.000 0.344 47 V C 0.784 176.610 176.094 -0.448 0.000 1.409 47 V CA 0.777 62.619 62.300 -0.764 0.000 1.146 47 V CB 0.150 31.739 31.823 -0.390 0.000 1.126 47 V HN 1.080 nan 8.190 nan 0.000 0.513 48 G N 0.191 108.900 108.800 -0.152 0.000 2.938 48 G HA2 0.756 4.741 3.960 0.041 0.000 0.258 48 G HA3 0.756 4.741 3.960 0.041 0.000 0.258 48 G C -1.029 174.061 174.900 0.317 0.000 1.356 48 G CA -1.111 44.069 45.100 0.134 0.000 1.052 48 G HN 0.254 nan 8.290 nan 0.000 0.550 49 L N -0.219 121.188 121.223 0.307 0.000 2.334 49 L HA 0.585 4.950 4.340 0.041 0.000 0.275 49 L C 1.038 178.080 176.870 0.287 0.000 1.036 49 L CA -0.680 54.355 54.840 0.326 0.000 0.807 49 L CB 2.084 44.343 42.059 0.333 0.000 1.231 49 L HN 0.666 nan 8.230 nan 0.000 0.438 50 A N 2.121 125.121 122.820 0.300 0.000 2.009 50 A HA 0.305 4.650 4.320 0.041 0.000 0.197 50 A C 0.627 178.424 177.584 0.354 0.000 1.471 50 A CA 0.150 52.365 52.037 0.297 0.000 0.973 50 A CB 0.670 19.800 19.000 0.216 0.000 1.020 50 A HN 0.635 nan 8.150 nan 0.000 0.476 51 R N -0.689 120.016 120.500 0.341 0.000 2.604 51 R HA 0.623 4.987 4.340 0.041 0.000 0.270 51 R C -1.764 174.794 176.300 0.431 0.000 1.052 51 R CA 0.166 56.470 56.100 0.339 0.000 0.902 51 R CB 1.888 32.362 30.300 0.291 0.000 1.233 51 R HN 0.370 nan 8.270 nan 0.000 0.455 52 A N 1.717 124.767 122.820 0.383 0.000 2.386 52 A HA 0.628 4.973 4.320 0.041 0.000 0.308 52 A C -1.576 176.303 177.584 0.492 0.000 1.128 52 A CA -0.529 51.745 52.037 0.395 0.000 0.789 52 A CB 1.423 20.596 19.000 0.288 0.000 1.325 52 A HN 0.791 nan 8.150 nan 0.000 0.437 53 H N -0.478 118.805 119.070 0.356 0.000 2.679 53 H HA 0.585 5.166 4.556 0.042 0.000 0.360 53 H C -1.861 173.596 175.328 0.214 0.000 1.105 53 H CA -1.196 55.069 56.048 0.363 0.000 1.196 53 H CB 0.863 30.924 29.762 0.497 0.000 1.636 53 H HN 0.403 nan 8.280 nan 0.000 0.531 54 F N 4.459 124.210 119.950 -0.332 0.000 2.509 54 F HA 0.080 4.630 4.527 0.039 0.000 0.350 54 F C 1.586 176.939 175.800 -0.746 0.000 1.220 54 F CA -0.067 57.714 58.000 -0.364 0.000 1.151 54 F CB 0.515 39.424 39.000 -0.151 0.000 1.379 54 F HN 0.741 nan 8.300 nan 0.000 0.610 55 E N 2.106 121.980 120.200 -0.544 0.000 2.110 55 E HA -0.115 4.260 4.350 0.041 0.000 0.193 55 E C 0.015 176.505 176.600 -0.182 0.000 0.988 55 E CA 1.505 57.679 56.400 -0.377 0.000 0.804 55 E CB 0.289 29.671 29.700 -0.530 0.000 0.745 55 E HN 0.116 nan 8.360 nan 0.000 0.458 56 K N 1.119 121.465 120.400 -0.091 0.000 2.443 56 K HA 0.277 4.621 4.320 0.041 0.000 0.252 56 K C -0.708 176.015 176.600 0.205 0.000 0.933 56 K CA -0.657 55.655 56.287 0.042 0.000 0.792 56 K CB 1.873 34.397 32.500 0.039 0.000 1.185 56 K HN 0.080 nan 8.250 nan 0.000 0.425 57 Q N 1.699 121.614 119.800 0.191 0.000 2.256 57 Q HA 0.409 4.773 4.340 0.041 0.000 0.232 57 Q C -2.085 174.027 176.000 0.186 0.000 0.965 57 Q CA -1.821 54.120 55.803 0.230 0.000 0.908 57 Q CB 0.348 29.114 28.738 0.047 0.000 1.209 57 Q HN 0.273 nan 8.270 nan 0.000 0.489 58 P HA 0.155 nan 4.420 nan 0.000 0.272 58 P C -2.369 174.913 177.300 -0.030 0.000 1.240 58 P CA -1.030 62.131 63.100 0.102 0.000 0.791 58 P CB -0.592 31.084 31.700 -0.040 0.000 0.978 59 P HA -0.044 nan 4.420 nan 0.000 0.269 59 P C 0.661 177.901 177.300 -0.101 0.000 1.211 59 P CA 0.395 63.449 63.100 -0.077 0.000 0.781 59 P CB 0.181 31.829 31.700 -0.087 0.000 0.877 60 S N -0.132 115.540 115.700 -0.046 0.000 2.456 60 S HA 0.064 4.559 4.470 0.041 0.000 0.224 60 S C 0.290 174.892 174.600 0.002 0.000 1.035 60 S CA 0.191 58.374 58.200 -0.028 0.000 0.940 60 S CB -0.472 62.734 63.200 0.009 0.000 0.799 60 S HN 0.460 nan 8.310 nan 0.000 0.508 61 N N 0.815 119.525 118.700 0.015 0.000 2.342 61 N HA 0.688 5.452 4.740 0.041 0.000 0.293 61 N C -1.836 173.611 175.510 -0.105 0.000 1.026 61 N CA -0.581 52.478 53.050 0.017 0.000 0.857 61 N CB 2.039 40.591 38.487 0.110 0.000 1.256 61 N HN 0.112 nan 8.380 nan 0.000 0.484 62 L N 1.164 122.177 121.223 -0.349 0.000 2.409 62 L HA 0.444 4.809 4.340 0.041 0.000 0.272 62 L C -0.484 175.774 176.870 -1.020 0.000 0.980 62 L CA -0.679 53.881 54.840 -0.467 0.000 0.826 62 L CB 1.647 43.471 42.059 -0.391 0.000 1.268 62 L HN 0.522 nan 8.230 nan 0.000 0.407 63 R N 3.221 123.287 120.500 -0.723 0.000 2.389 63 R HA 0.132 4.496 4.340 0.041 0.000 0.295 63 R C 1.156 177.251 176.300 -0.342 0.000 1.075 63 R CA -0.055 55.678 56.100 -0.612 0.000 1.005 63 R CB 0.750 30.938 30.300 -0.186 0.000 0.987 63 R HN 0.725 nan 8.270 nan 0.000 0.452 64 K N 1.946 122.166 120.400 -0.300 0.000 2.218 64 K HA -0.169 4.175 4.320 0.041 0.000 0.205 64 K C 1.442 177.982 176.600 -0.099 0.000 1.046 64 K CA 1.887 58.076 56.287 -0.162 0.000 0.933 64 K CB 0.031 32.464 32.500 -0.112 0.000 0.728 64 K HN 0.573 nan 8.250 nan 0.000 0.454 65 S N 0.463 116.112 115.700 -0.085 0.000 2.522 65 S HA -0.010 4.484 4.470 0.041 0.000 0.227 65 S C 0.276 174.846 174.600 -0.050 0.000 0.986 65 S CA 0.060 58.230 58.200 -0.051 0.000 0.929 65 S CB -0.009 63.183 63.200 -0.014 0.000 0.769 65 S HN 0.242 nan 8.310 nan 0.000 0.529 66 N N 0.751 119.426 118.700 -0.041 0.000 2.399 66 N HA 0.385 5.150 4.740 0.041 0.000 0.295 66 N C -1.121 174.417 175.510 0.047 0.000 1.048 66 N CA -0.525 52.550 53.050 0.041 0.000 0.886 66 N CB 0.760 39.295 38.487 0.080 0.000 1.185 66 N HN 0.119 nan 8.380 nan 0.000 0.487 67 F N 2.106 122.164 119.950 0.181 0.000 2.563 67 F HA 0.132 4.677 4.527 0.030 0.000 0.363 67 F C 0.832 176.828 175.800 0.328 0.000 1.123 67 F CA 0.136 58.269 58.000 0.222 0.000 1.307 67 F CB 0.126 39.238 39.000 0.187 0.000 1.115 67 F HN 0.371 nan 8.300 nan 0.000 0.592 68 F N 1.774 121.948 119.950 0.374 0.000 2.654 68 F HA 0.717 5.264 4.527 0.034 0.000 0.334 68 F C -0.769 175.245 175.800 0.356 0.000 1.078 68 F CA -1.024 57.143 58.000 0.279 0.000 0.986 68 F CB 1.457 40.538 39.000 0.134 0.000 1.362 68 F HN 0.531 nan 8.300 nan 0.000 0.498 69 H N -0.528 118.744 119.070 0.337 0.000 2.960 69 H HA 0.746 5.322 4.556 0.034 0.000 0.338 69 H C -1.949 173.569 175.328 0.316 0.000 1.261 69 H CA -1.250 54.794 56.048 -0.006 0.000 1.136 69 H CB 2.231 31.714 29.762 -0.465 0.000 1.875 69 H HN 1.013 nan 8.280 nan 0.000 0.550 70 F N -1.398 118.617 119.950 0.108 0.000 2.703 70 F HA 0.567 5.117 4.527 0.038 0.000 0.308 70 F C -2.242 173.571 175.800 0.022 0.000 1.126 70 F CA -1.087 56.980 58.000 0.111 0.000 0.959 70 F CB 0.831 39.972 39.000 0.236 0.000 1.297 70 F HN 0.354 nan 8.300 nan 0.000 0.441 71 V N 3.425 123.385 119.914 0.077 0.000 2.581 71 V HA 0.627 4.772 4.120 0.041 0.000 0.303 71 V C -0.237 175.789 176.094 -0.113 0.000 1.041 71 V CA -0.718 61.529 62.300 -0.089 0.000 0.907 71 V CB 1.707 33.427 31.823 -0.172 0.000 0.994 71 V HN 0.789 nan 8.190 nan 0.000 0.442 72 L N 2.938 124.109 121.223 -0.087 0.000 2.323 72 L HA 0.914 5.278 4.340 0.041 0.000 0.265 72 L C -0.041 176.850 176.870 0.036 0.000 1.012 72 L CA -0.724 54.054 54.840 -0.104 0.000 0.820 72 L CB 2.175 44.211 42.059 -0.037 0.000 1.334 72 L HN 0.741 nan 8.230 nan 0.000 0.427 73 A N 2.365 125.235 122.820 0.082 0.000 2.355 73 A HA 0.840 5.185 4.320 0.041 0.000 0.324 73 A C -1.147 176.313 177.584 -0.207 0.000 1.117 73 A CA -0.496 51.584 52.037 0.072 0.000 0.785 73 A CB 1.332 20.469 19.000 0.227 0.000 1.254 73 A HN 0.613 nan 8.150 nan 0.000 0.453 74 L N 2.002 122.997 121.223 -0.380 0.000 2.333 74 L HA 0.529 4.894 4.340 0.041 0.000 0.280 74 L C -1.482 175.148 176.870 -0.400 0.000 1.004 74 L CA -0.448 54.231 54.840 -0.267 0.000 0.820 74 L CB 1.387 43.383 42.059 -0.106 0.000 1.247 74 L HN 0.763 nan 8.230 nan 0.000 0.416 75 Y N 0.356 120.764 120.300 0.179 0.000 2.485 75 Y HA 0.392 4.967 4.550 0.041 0.000 0.345 75 Y C 0.140 176.158 175.900 0.196 0.000 0.998 75 Y CA -1.265 56.935 58.100 0.167 0.000 1.059 75 Y CB 1.457 40.008 38.460 0.152 0.000 1.234 75 Y HN 0.597 nan 8.280 nan 0.000 0.461 76 D N 0.475 121.092 120.400 0.362 0.000 2.506 76 D HA 0.324 4.989 4.640 0.041 0.000 0.272 76 D C 1.486 177.934 176.300 0.246 0.000 1.214 76 D CA -0.316 53.892 54.000 0.345 0.000 1.067 76 D CB 0.361 41.423 40.800 0.435 0.000 1.117 76 D HN 0.570 nan 8.370 nan 0.000 0.578 77 R N -0.428 120.183 120.500 0.185 0.000 2.117 77 R HA -0.179 4.185 4.340 0.041 0.000 0.243 77 R C 2.163 178.523 176.300 0.100 0.000 1.143 77 R CA 2.387 58.557 56.100 0.117 0.000 0.968 77 R CB -1.763 28.578 30.300 0.068 0.000 0.863 77 R HN 0.732 nan 8.270 nan 0.000 0.444 78 Q N -1.498 118.367 119.800 0.109 0.000 2.435 78 Q HA 0.136 4.501 4.340 0.041 0.000 0.207 78 Q C 0.899 176.953 176.000 0.090 0.000 0.956 78 Q CA 0.533 56.388 55.803 0.087 0.000 0.917 78 Q CB 0.618 29.406 28.738 0.084 0.000 0.997 78 Q HN 0.820 nan 8.270 nan 0.000 0.497 79 G N 1.172 110.051 108.800 0.132 0.000 2.142 79 G HA2 -0.193 3.792 3.960 0.041 0.000 0.225 79 G HA3 -0.193 3.792 3.960 0.041 0.000 0.225 79 G C -0.172 174.823 174.900 0.158 0.000 1.015 79 G CA -0.232 44.937 45.100 0.114 0.000 0.716 79 G HN 0.160 nan 8.290 nan 0.000 0.508 80 Q N 0.078 120.012 119.800 0.222 0.000 2.257 80 Q HA 0.457 4.822 4.340 0.041 0.000 0.262 80 Q C -2.344 173.838 176.000 0.303 0.000 0.997 80 Q CA -1.835 54.102 55.803 0.223 0.000 0.873 80 Q CB 2.287 31.122 28.738 0.163 0.000 1.312 80 Q HN 0.234 nan 8.270 nan 0.000 0.450 81 P HA 0.037 nan 4.420 nan 0.000 0.269 81 P C -0.657 176.743 177.300 0.166 0.000 1.215 81 P CA -0.023 63.180 63.100 0.170 0.000 0.780 81 P CB 0.532 32.251 31.700 0.032 0.000 0.898 82 V N 1.319 121.259 119.914 0.043 0.000 2.448 82 V HA 0.270 4.415 4.120 0.041 0.000 0.295 82 V C 0.522 176.456 176.094 -0.265 0.000 1.025 82 V CA -0.853 61.328 62.300 -0.197 0.000 0.859 82 V CB 1.092 32.645 31.823 -0.450 0.000 0.988 82 V HN 0.561 nan 8.190 nan 0.000 0.431 83 E N 4.609 124.542 120.200 -0.445 0.000 2.390 83 E HA 0.384 4.759 4.350 0.041 0.000 0.261 83 E C -0.997 175.280 176.600 -0.538 0.000 1.076 83 E CA -0.360 55.539 56.400 -0.836 0.000 0.905 83 E CB 0.825 30.071 29.700 -0.757 0.000 0.984 83 E HN 0.653 nan 8.360 nan 0.000 0.427 84 I N 3.597 123.857 120.570 -0.517 0.000 2.406 84 I HA 0.188 4.382 4.170 0.041 0.000 0.290 84 I C 0.555 176.492 176.117 -0.301 0.000 0.999 84 I CA -0.656 60.434 61.300 -0.350 0.000 1.124 84 I CB 1.669 39.480 38.000 -0.315 0.000 1.289 84 I HN 0.648 nan 8.210 nan 0.000 0.441 85 E N 4.407 124.469 120.200 -0.230 0.000 2.228 85 E HA 0.222 4.596 4.350 0.041 0.000 0.197 85 E C 0.456 176.966 176.600 -0.150 0.000 0.909 85 E CA 0.295 56.587 56.400 -0.181 0.000 0.911 85 E CB 1.044 30.658 29.700 -0.143 0.000 0.887 85 E HN 0.522 nan 8.360 nan 0.000 0.481 86 R N 0.738 121.154 120.500 -0.141 0.000 2.740 86 R HA 0.343 4.707 4.340 0.041 0.000 0.273 86 R C -1.158 175.061 176.300 -0.135 0.000 0.998 86 R CA -0.166 55.861 56.100 -0.122 0.000 0.900 86 R CB 2.023 32.269 30.300 -0.089 0.000 1.223 86 R HN 0.102 nan 8.270 nan 0.000 0.466 87 T N -0.618 113.857 114.554 -0.131 0.000 2.906 87 T HA 0.884 5.259 4.350 0.041 0.000 0.295 87 T C -1.189 173.472 174.700 -0.066 0.000 1.075 87 T CA -0.750 61.270 62.100 -0.133 0.000 1.005 87 T CB 2.058 70.794 68.868 -0.220 0.000 1.136 87 T HN 0.667 nan 8.240 nan 0.000 0.498 88 A N 1.830 124.644 122.820 -0.009 0.000 2.500 88 A HA 0.581 4.926 4.320 0.041 0.000 0.291 88 A C -0.984 176.662 177.584 0.102 0.000 1.048 88 A CA -0.930 51.125 52.037 0.031 0.000 0.791 88 A CB 0.698 19.677 19.000 -0.035 0.000 1.309 88 A HN 1.148 nan 8.150 nan 0.000 0.397 89 F N 3.406 123.355 119.950 -0.001 0.000 2.471 89 F HA 0.478 5.031 4.527 0.044 0.000 0.353 89 F C 0.344 175.978 175.800 -0.277 0.000 1.113 89 F CA 0.564 58.453 58.000 -0.186 0.000 1.262 89 F CB 1.070 39.969 39.000 -0.169 0.000 1.146 89 F HN 0.260 nan 8.300 nan 0.000 0.578 90 V N 3.944 123.046 119.914 -1.354 0.000 3.137 90 V HA 0.521 4.665 4.120 0.041 0.000 0.236 90 V C 0.819 176.229 176.094 -1.140 0.000 1.260 90 V CA 0.544 62.259 62.300 -0.975 0.000 1.244 90 V CB 0.200 31.575 31.823 -0.746 0.000 1.016 90 V HN 1.151 nan 8.190 nan 0.000 0.477 91 G N -0.877 107.049 108.800 -1.458 0.000 2.321 91 G HA2 0.440 4.425 3.960 0.041 0.000 0.296 91 G HA3 0.440 4.425 3.960 0.041 0.000 0.296 91 G C -1.904 172.542 174.900 -0.757 0.000 1.287 91 G CA -0.655 43.840 45.100 -1.008 0.000 0.846 91 G HN -0.029 nan 8.290 nan 0.000 0.508 92 F N -0.596 119.332 119.950 -0.035 0.000 2.483 92 F HA 0.586 5.137 4.527 0.040 0.000 0.329 92 F C 0.714 176.543 175.800 0.048 0.000 1.064 92 F CA -1.032 56.997 58.000 0.048 0.000 0.986 92 F CB 2.251 41.300 39.000 0.081 0.000 1.218 92 F HN 0.180 nan 8.300 nan 0.000 0.484 93 V N 2.473 122.558 119.914 0.285 0.000 2.370 93 V HA 0.181 4.326 4.120 0.041 0.000 0.257 93 V C -0.211 175.957 176.094 0.123 0.000 1.064 93 V CA 0.126 62.526 62.300 0.168 0.000 0.975 93 V CB -0.817 31.095 31.823 0.149 0.000 1.067 93 V HN 0.809 nan 8.190 nan 0.000 0.485 94 E N 3.776 124.032 120.200 0.094 0.000 2.445 94 E HA 0.577 4.952 4.350 0.041 0.000 0.279 94 E C -0.266 176.358 176.600 0.039 0.000 1.018 94 E CA -1.117 55.319 56.400 0.060 0.000 0.816 94 E CB 1.768 31.511 29.700 0.071 0.000 1.356 94 E HN 0.235 nan 8.360 nan 0.000 0.462 95 K N 0.255 120.670 120.400 0.025 0.000 1.902 95 K HA -0.391 3.953 4.320 0.041 0.000 0.144 95 K C 1.520 178.125 176.600 0.009 0.000 0.912 95 K CA 2.334 58.631 56.287 0.017 0.000 0.315 95 K CB -1.377 31.136 32.500 0.021 0.000 0.723 95 K HN 0.882 nan 8.250 nan 0.000 0.785 96 E N 2.061 122.265 120.200 0.007 0.000 2.204 96 E HA -0.197 4.178 4.350 0.041 0.000 0.195 96 E C 1.265 177.858 176.600 -0.012 0.000 0.990 96 E CA 1.811 58.210 56.400 -0.002 0.000 0.821 96 E CB -0.132 29.568 29.700 -0.001 0.000 0.750 96 E HN 0.439 nan 8.360 nan 0.000 0.477 97 K N 0.702 121.096 120.400 -0.010 0.000 2.404 97 K HA 0.125 4.470 4.320 0.041 0.000 0.194 97 K C 0.211 176.786 176.600 -0.041 0.000 1.023 97 K CA -0.078 56.191 56.287 -0.030 0.000 1.094 97 K CB 0.332 32.818 32.500 -0.022 0.000 0.841 97 K HN 0.125 nan 8.250 nan 0.000 0.523 98 E N 1.069 121.255 120.200 -0.023 0.000 2.383 98 E HA 0.179 4.554 4.350 0.041 0.000 0.264 98 E C -0.481 176.090 176.600 -0.048 0.000 1.050 98 E CA -0.472 55.911 56.400 -0.029 0.000 0.896 98 E CB 0.760 30.453 29.700 -0.011 0.000 0.982 98 E HN 0.212 nan 8.360 nan 0.000 0.424 99 A N 3.369 126.154 122.820 -0.060 0.000 2.477 99 A HA 0.076 4.421 4.320 0.041 0.000 0.246 99 A C 0.042 177.602 177.584 -0.040 0.000 1.078 99 A CA -0.226 51.774 52.037 -0.062 0.000 0.770 99 A CB -0.093 18.866 19.000 -0.068 0.000 1.011 99 A HN 0.881 nan 8.150 nan 0.000 0.494 100 N N 0.501 119.180 118.700 -0.036 0.000 2.710 100 N HA -0.197 4.568 4.740 0.041 0.000 0.249 100 N C 0.294 175.793 175.510 -0.019 0.000 1.059 100 N CA 1.445 54.480 53.050 -0.025 0.000 0.720 100 N CB -1.516 36.957 38.487 -0.023 0.000 0.983 100 N HN 1.012 nan 8.380 nan 0.000 0.544 101 S N -2.658 113.031 115.700 -0.018 0.000 3.533 101 S HA -0.276 4.219 4.470 0.041 0.000 0.347 101 S C 0.457 175.052 174.600 -0.008 0.000 1.101 101 S CA 1.369 59.562 58.200 -0.012 0.000 1.009 101 S CB -1.141 62.054 63.200 -0.009 0.000 0.916 101 S HN 0.657 nan 8.310 nan 0.000 0.496 102 E N 1.311 121.505 120.200 -0.011 0.000 2.421 102 E HA 0.272 4.646 4.350 0.041 0.000 0.253 102 E C 0.985 177.586 176.600 0.001 0.000 1.277 102 E CA -0.254 56.142 56.400 -0.007 0.000 0.968 102 E CB 0.295 29.988 29.700 -0.011 0.000 1.040 102 E HN 0.380 nan 8.360 nan 0.000 0.512 103 K N 0.533 120.937 120.400 0.006 0.000 2.934 103 K HA 0.079 4.424 4.320 0.041 0.000 0.210 103 K C 0.641 177.256 176.600 0.026 0.000 1.122 103 K CA 0.176 56.473 56.287 0.016 0.000 1.033 103 K CB 0.256 32.767 32.500 0.017 0.000 0.779 103 K HN 0.555 nan 8.250 nan 0.000 0.459 104 T N -1.837 112.727 114.554 0.018 0.000 2.857 104 T HA -0.089 4.286 4.350 0.041 0.000 0.266 104 T C 0.494 175.217 174.700 0.038 0.000 1.048 104 T CA 1.144 63.257 62.100 0.021 0.000 1.139 104 T CB -0.717 68.153 68.868 0.004 0.000 0.874 104 T HN 0.569 nan 8.240 nan 0.000 0.455 105 N N 2.197 120.912 118.700 0.025 0.000 2.714 105 N HA -0.167 4.598 4.740 0.041 0.000 0.252 105 N C -0.850 174.658 175.510 -0.003 0.000 1.014 105 N CA 0.707 53.755 53.050 -0.003 0.000 0.735 105 N CB -1.406 37.054 38.487 -0.045 0.000 0.924 105 N HN 0.589 nan 8.380 nan 0.000 0.540 106 N N 0.921 119.641 118.700 0.034 0.000 2.577 106 N HA 0.624 5.389 4.740 0.041 0.000 0.275 106 N C -0.516 175.055 175.510 0.101 0.000 1.091 106 N CA 0.431 53.509 53.050 0.047 0.000 0.843 106 N CB 1.092 39.585 38.487 0.009 0.000 1.295 106 N HN 0.478 nan 8.380 nan 0.000 0.530 107 G N 1.957 110.861 108.800 0.173 0.000 2.307 107 G HA2 0.188 4.172 3.960 0.041 0.000 0.348 107 G HA3 0.188 4.172 3.960 0.041 0.000 0.348 107 G C -1.615 173.498 174.900 0.355 0.000 1.603 107 G CA -0.895 44.353 45.100 0.247 0.000 0.961 107 G HN 0.396 nan 8.290 nan 0.000 0.686 108 I N 1.519 122.296 120.570 0.345 0.000 2.493 108 I HA 0.432 4.627 4.170 0.041 0.000 0.298 108 I C 0.026 176.147 176.117 0.007 0.000 0.998 108 I CA -0.919 60.502 61.300 0.200 0.000 1.137 108 I CB 2.252 40.387 38.000 0.225 0.000 1.310 108 I HN 0.685 nan 8.210 nan 0.000 0.445 109 H N 6.525 125.313 119.070 -0.469 0.000 2.638 109 H HA 0.425 5.006 4.556 0.041 0.000 0.317 109 H C -1.708 173.209 175.328 -0.685 0.000 1.006 109 H CA -0.466 55.229 56.048 -0.588 0.000 1.222 109 H CB 0.901 30.377 29.762 -0.476 0.000 1.419 109 H HN 0.483 nan 8.280 nan 0.000 0.489 110 Y N 2.971 122.996 120.300 -0.458 0.000 2.567 110 Y HA 0.455 5.029 4.550 0.040 0.000 0.333 110 Y C 0.215 175.864 175.900 -0.418 0.000 1.106 110 Y CA -1.099 56.789 58.100 -0.352 0.000 1.157 110 Y CB 1.495 39.983 38.460 0.047 0.000 1.277 110 Y HN 0.456 nan 8.280 nan 0.000 0.490 111 R N 1.465 121.893 120.500 -0.120 0.000 2.393 111 R HA 0.540 4.904 4.340 0.041 0.000 0.315 111 R C -1.893 174.394 176.300 -0.021 0.000 0.952 111 R CA -0.785 55.272 56.100 -0.072 0.000 0.842 111 R CB 1.073 31.307 30.300 -0.111 0.000 1.163 111 R HN 0.373 nan 8.270 nan 0.000 0.450 112 L N 2.809 124.033 121.223 0.002 0.000 2.307 112 L HA 0.329 4.694 4.340 0.041 0.000 0.284 112 L C 0.072 176.920 176.870 -0.036 0.000 1.023 112 L CA -0.197 54.606 54.840 -0.061 0.000 0.810 112 L CB 1.636 43.628 42.059 -0.113 0.000 1.231 112 L HN 0.420 nan 8.230 nan 0.000 0.423 113 Q N 3.981 123.740 119.800 -0.069 0.000 2.296 113 Q HA 0.600 4.965 4.340 0.041 0.000 0.257 113 Q C -1.157 174.787 176.000 -0.093 0.000 0.942 113 Q CA -0.281 55.489 55.803 -0.054 0.000 0.939 113 Q CB 1.475 30.177 28.738 -0.060 0.000 1.198 113 Q HN 0.491 nan 8.270 nan 0.000 0.429 114 L N 2.882 124.068 121.223 -0.062 0.000 2.354 114 L HA 0.605 4.969 4.340 0.041 0.000 0.269 114 L C -0.947 175.849 176.870 -0.124 0.000 1.005 114 L CA -1.034 53.711 54.840 -0.157 0.000 0.819 114 L CB 1.560 43.501 42.059 -0.197 0.000 1.311 114 L HN 0.418 nan 8.230 nan 0.000 0.423 115 L N 1.634 122.716 121.223 -0.235 0.000 2.356 115 L HA 0.550 4.914 4.340 0.041 0.000 0.277 115 L C -1.265 175.484 176.870 -0.200 0.000 0.996 115 L CA 0.053 54.820 54.840 -0.121 0.000 0.822 115 L CB 1.263 43.252 42.059 -0.118 0.000 1.256 115 L HN 0.295 nan 8.230 nan 0.000 0.413 116 Y N 1.554 121.858 120.300 0.007 0.000 2.488 116 Y HA 0.271 4.846 4.550 0.042 0.000 0.325 116 Y C 1.666 177.596 175.900 0.051 0.000 1.204 116 Y CA 0.418 58.542 58.100 0.039 0.000 1.229 116 Y CB 1.925 40.410 38.460 0.042 0.000 1.274 116 Y HN 0.758 nan 8.280 nan 0.000 0.493 117 S N -0.419 115.422 115.700 0.234 0.000 2.419 117 S HA -0.253 4.242 4.470 0.041 0.000 0.235 117 S C 1.105 175.782 174.600 0.129 0.000 1.019 117 S CA 1.719 60.014 58.200 0.158 0.000 0.982 117 S CB -0.756 62.531 63.200 0.145 0.000 0.789 117 S HN 0.857 nan 8.310 nan 0.000 0.490 118 N N 1.466 120.253 118.700 0.146 0.000 2.459 118 N HA 0.273 5.037 4.740 0.041 0.000 0.181 118 N C 1.270 176.829 175.510 0.082 0.000 1.046 118 N CA 0.689 53.794 53.050 0.092 0.000 0.904 118 N CB -0.674 37.850 38.487 0.061 0.000 0.964 118 N HN 0.617 nan 8.380 nan 0.000 0.444 119 G N -0.511 108.355 108.800 0.111 0.000 2.131 119 G HA2 -0.226 3.758 3.960 0.041 0.000 0.223 119 G HA3 -0.226 3.758 3.960 0.041 0.000 0.223 119 G C -0.351 174.597 174.900 0.080 0.000 0.990 119 G CA -0.175 44.974 45.100 0.081 0.000 0.671 119 G HN 0.331 nan 8.290 nan 0.000 0.521 120 I N 0.874 121.513 120.570 0.115 0.000 2.359 120 I HA 0.416 4.611 4.170 0.041 0.000 0.294 120 I C 0.939 177.150 176.117 0.157 0.000 0.987 120 I CA -0.875 60.483 61.300 0.096 0.000 1.225 120 I CB 1.112 39.139 38.000 0.044 0.000 1.366 120 I HN 0.005 nan 8.210 nan 0.000 0.466 121 R N 3.881 124.440 120.500 0.099 0.000 2.357 121 R HA 0.510 4.874 4.340 0.041 0.000 0.296 121 R C -0.795 175.572 176.300 0.112 0.000 1.052 121 R CA -0.248 55.911 56.100 0.097 0.000 0.988 121 R CB 1.385 31.708 30.300 0.039 0.000 1.025 121 R HN 0.529 nan 8.270 nan 0.000 0.469 122 T N 1.705 116.347 114.554 0.146 0.000 2.876 122 T HA 0.205 4.580 4.350 0.041 0.000 0.289 122 T C -0.860 173.897 174.700 0.095 0.000 1.014 122 T CA -0.731 61.457 62.100 0.146 0.000 0.986 122 T CB 2.099 71.135 68.868 0.281 0.000 1.021 122 T HN 0.445 nan 8.240 nan 0.000 0.458 123 E N 1.853 122.099 120.200 0.076 0.000 2.166 123 E HA 0.438 4.812 4.350 0.041 0.000 0.275 123 E C -0.973 175.682 176.600 0.092 0.000 0.941 123 E CA -0.488 55.947 56.400 0.059 0.000 0.784 123 E CB 1.327 31.049 29.700 0.037 0.000 1.115 123 E HN 0.557 nan 8.360 nan 0.000 0.399 124 Q N 3.656 123.520 119.800 0.106 0.000 2.315 124 Q HA 0.198 4.563 4.340 0.041 0.000 0.273 124 Q C -1.401 174.710 176.000 0.184 0.000 1.053 124 Q CA -0.833 55.066 55.803 0.160 0.000 0.817 124 Q CB 1.486 30.349 28.738 0.208 0.000 1.326 124 Q HN 0.459 nan 8.270 nan 0.000 0.423 125 D N 2.721 123.254 120.400 0.222 0.000 2.414 125 D HA 0.168 4.833 4.640 0.041 0.000 0.242 125 D C -1.012 175.491 176.300 0.338 0.000 1.129 125 D CA 0.796 54.941 54.000 0.242 0.000 0.885 125 D CB 0.639 41.675 40.800 0.394 0.000 1.198 125 D HN 0.332 nan 8.370 nan 0.000 0.437 126 F N 2.154 122.120 119.950 0.026 0.000 2.561 126 F HA 0.316 4.867 4.527 0.040 0.000 0.313 126 F C -1.550 174.309 175.800 0.098 0.000 1.126 126 F CA -0.751 57.353 58.000 0.173 0.000 0.918 126 F CB 1.277 40.386 39.000 0.181 0.000 1.199 126 F HN 0.151 nan 8.300 nan 0.000 0.444 127 Y N 4.288 124.582 120.300 -0.009 0.000 2.425 127 Y HA 0.695 5.270 4.550 0.041 0.000 0.344 127 Y C -0.807 175.096 175.900 0.005 0.000 0.969 127 Y CA -1.311 56.867 58.100 0.130 0.000 1.052 127 Y CB 1.928 40.425 38.460 0.063 0.000 1.215 127 Y HN 0.317 nan 8.280 nan 0.000 0.451 128 V N 4.277 124.404 119.914 0.354 0.000 2.581 128 V HA 0.747 4.892 4.120 0.041 0.000 0.303 128 V C -0.405 175.834 176.094 0.241 0.000 1.041 128 V CA -1.055 61.401 62.300 0.260 0.000 0.907 128 V CB 1.913 33.971 31.823 0.392 0.000 0.994 128 V HN 0.806 nan 8.190 nan 0.000 0.442 129 R N 3.472 124.063 120.500 0.152 0.000 2.690 129 R HA 0.608 4.973 4.340 0.041 0.000 0.269 129 R C -1.921 174.416 176.300 0.060 0.000 1.037 129 R CA -0.994 55.175 56.100 0.115 0.000 0.877 129 R CB 1.808 32.152 30.300 0.074 0.000 1.255 129 R HN 0.475 nan 8.270 nan 0.000 0.467 130 L N 3.323 124.556 121.223 0.016 0.000 2.295 130 L HA 0.603 4.968 4.340 0.041 0.000 0.285 130 L C 0.233 177.037 176.870 -0.109 0.000 1.035 130 L CA -0.772 54.037 54.840 -0.052 0.000 0.806 130 L CB 1.016 42.983 42.059 -0.153 0.000 1.214 130 L HN 0.545 nan 8.230 nan 0.000 0.426 131 I N -1.952 118.577 120.570 -0.068 0.000 3.100 131 I HA 0.516 4.711 4.170 0.041 0.000 0.312 131 I C -0.382 175.724 176.117 -0.018 0.000 1.063 131 I CA -0.886 60.377 61.300 -0.062 0.000 1.031 131 I CB 1.875 39.854 38.000 -0.035 0.000 1.243 131 I HN 0.438 nan 8.210 nan 0.000 0.483 132 D N 1.834 122.236 120.400 0.004 0.000 2.351 132 D HA 0.060 4.725 4.640 0.041 0.000 0.251 132 D C 1.101 177.435 176.300 0.058 0.000 1.137 132 D CA 0.091 54.137 54.000 0.077 0.000 0.879 132 D CB 1.634 42.465 40.800 0.051 0.000 1.181 132 D HN 0.731 nan 8.370 nan 0.000 0.448 133 S N 3.528 119.274 115.700 0.076 0.000 2.507 133 S HA -0.121 4.374 4.470 0.041 0.000 0.235 133 S C 1.620 176.227 174.600 0.011 0.000 0.988 133 S CA 0.387 58.603 58.200 0.027 0.000 0.944 133 S CB 0.066 63.275 63.200 0.015 0.000 0.762 133 S HN 0.470 nan 8.310 nan 0.000 0.526 134 M N 2.126 121.738 119.600 0.021 0.000 2.530 134 M HA 0.082 4.586 4.480 0.041 0.000 0.245 134 M C 2.647 178.951 176.300 0.007 0.000 1.198 134 M CA 2.034 57.340 55.300 0.009 0.000 1.225 134 M CB -1.888 30.719 32.600 0.011 0.000 1.232 134 M HN 0.617 nan 8.290 nan 0.000 0.494 135 T N -1.996 112.564 114.554 0.011 0.000 3.055 135 T HA -0.005 4.370 4.350 0.041 0.000 0.265 135 T C 0.793 175.492 174.700 -0.002 0.000 1.111 135 T CA 0.533 62.635 62.100 0.004 0.000 1.118 135 T CB -0.073 68.797 68.868 0.005 0.000 0.909 135 T HN 0.343 nan 8.240 nan 0.000 0.501 136 K N 0.687 121.086 120.400 -0.002 0.000 3.209 136 K HA -0.162 4.182 4.320 0.041 0.000 0.289 136 K C -0.393 176.197 176.600 -0.017 0.000 1.191 136 K CA 0.655 56.936 56.287 -0.011 0.000 0.851 136 K CB -2.138 30.355 32.500 -0.013 0.000 1.242 136 K HN 0.639 nan 8.250 nan 0.000 0.480 137 Q N 0.001 119.791 119.800 -0.016 0.000 2.257 137 Q HA 0.512 4.877 4.340 0.041 0.000 0.255 137 Q C 0.114 176.091 176.000 -0.039 0.000 0.920 137 Q CA -0.144 55.645 55.803 -0.024 0.000 0.927 137 Q CB 1.611 30.339 28.738 -0.017 0.000 1.229 137 Q HN 0.327 nan 8.270 nan 0.000 0.433 138 A N 3.840 126.634 122.820 -0.045 0.000 2.565 138 A HA 0.019 4.364 4.320 0.041 0.000 0.237 138 A C 0.267 177.800 177.584 -0.085 0.000 1.053 138 A CA -0.116 51.884 52.037 -0.062 0.000 0.755 138 A CB 0.050 19.023 19.000 -0.045 0.000 0.980 138 A HN 0.607 nan 8.150 nan 0.000 0.506 139 I N 2.739 123.219 120.570 -0.150 0.000 2.588 139 I HA 0.077 4.272 4.170 0.041 0.000 0.283 139 I C 0.335 176.383 176.117 -0.115 0.000 1.119 139 I CA 0.246 61.420 61.300 -0.210 0.000 1.419 139 I CB 0.649 38.350 38.000 -0.498 0.000 1.394 139 I HN 0.296 nan 8.210 nan 0.000 0.562 140 V N 7.588 127.457 119.914 -0.075 0.000 2.407 140 V HA 0.112 4.256 4.120 0.041 0.000 0.278 140 V C -0.118 175.977 176.094 0.002 0.000 1.037 140 V CA -0.824 61.465 62.300 -0.017 0.000 0.900 140 V CB 1.109 32.925 31.823 -0.012 0.000 0.983 140 V HN 0.534 nan 8.190 nan 0.000 0.459 141 Y N 4.094 124.359 120.300 -0.058 0.000 2.569 141 Y HA 0.145 4.719 4.550 0.039 0.000 0.332 141 Y C 0.877 176.762 175.900 -0.026 0.000 1.120 141 Y CA 0.275 58.349 58.100 -0.044 0.000 1.416 141 Y CB 0.466 38.898 38.460 -0.045 0.000 1.210 141 Y HN 0.769 nan 8.280 nan 0.000 0.528 142 E N 4.300 124.153 120.200 -0.579 0.000 2.869 142 E HA 0.236 4.611 4.350 0.041 0.000 0.207 142 E C 0.458 176.731 176.600 -0.545 0.000 0.986 142 E CA -0.285 55.866 56.400 -0.415 0.000 1.131 142 E CB 0.516 30.101 29.700 -0.193 0.000 1.098 142 E HN 0.863 nan 8.360 nan 0.000 0.459 143 G N 0.348 108.468 108.800 -1.132 0.000 2.537 143 G HA2 0.114 4.099 3.960 0.041 0.000 0.297 143 G HA3 0.114 4.099 3.960 0.041 0.000 0.297 143 G C 0.345 175.129 174.900 -0.193 0.000 1.310 143 G CA -0.221 44.509 45.100 -0.617 0.000 1.027 143 G HN 0.098 nan 8.290 nan 0.000 0.505 144 Q N -0.826 118.959 119.800 -0.025 0.000 2.149 144 Q HA 0.111 4.475 4.340 0.041 0.000 0.221 144 Q C -0.645 175.404 176.000 0.081 0.000 0.807 144 Q CA -0.433 55.390 55.803 0.033 0.000 1.000 144 Q CB 0.753 29.493 28.738 0.004 0.000 1.157 144 Q HN 0.487 nan 8.270 nan 0.000 0.487 145 D N 1.528 122.014 120.400 0.142 0.000 2.583 145 D HA -0.077 4.587 4.640 0.041 0.000 0.232 145 D C 0.809 177.149 176.300 0.068 0.000 1.128 145 D CA 0.627 54.689 54.000 0.103 0.000 0.859 145 D CB 0.814 41.685 40.800 0.119 0.000 1.169 145 D HN -0.060 nan 8.370 nan 0.000 0.481 146 K N 1.278 121.701 120.400 0.038 0.000 2.400 146 K HA -0.037 4.308 4.320 0.041 0.000 0.194 146 K C 0.421 177.029 176.600 0.012 0.000 1.033 146 K CA -0.048 56.254 56.287 0.024 0.000 1.021 146 K CB 0.069 32.581 32.500 0.019 0.000 0.808 146 K HN 0.267 nan 8.250 nan 0.000 0.505 147 N N 1.820 120.523 118.700 0.005 0.000 2.485 147 N HA 0.113 4.878 4.740 0.041 0.000 0.243 147 N C -2.185 173.306 175.510 -0.032 0.000 0.987 147 N CA -2.146 50.898 53.050 -0.010 0.000 0.940 147 N CB 1.574 40.053 38.487 -0.012 0.000 1.122 147 N HN -0.253 nan 8.380 nan 0.000 0.509 148 P HA -0.211 nan 4.420 nan 0.000 0.220 148 P C 0.481 177.725 177.300 -0.094 0.000 1.155 148 P CA 1.381 64.451 63.100 -0.051 0.000 0.880 148 P CB 0.325 32.008 31.700 -0.029 0.000 0.790 149 E N -1.763 118.388 120.200 -0.083 0.000 2.478 149 E HA 0.002 4.377 4.350 0.041 0.000 0.198 149 E C 1.592 178.080 176.600 -0.185 0.000 1.046 149 E CA 0.692 57.023 56.400 -0.116 0.000 0.870 149 E CB -0.318 29.347 29.700 -0.059 0.000 0.818 149 E HN 0.378 nan 8.360 nan 0.000 0.527 150 M N -0.774 118.727 119.600 -0.164 0.000 2.465 150 M HA 0.039 4.544 4.480 0.041 0.000 0.249 150 M C 0.850 176.942 176.300 -0.347 0.000 1.130 150 M CA 0.192 55.383 55.300 -0.182 0.000 1.067 150 M CB -0.072 32.483 32.600 -0.076 0.000 1.394 150 M HN -0.040 nan 8.290 nan 0.000 0.483 151 C N 3.194 122.231 119.300 -0.438 0.000 3.247 151 C HA 0.320 4.805 4.460 0.041 0.000 0.573 151 C C 0.780 175.082 174.990 -1.147 0.000 1.106 151 C CA -0.293 58.190 59.018 -0.892 0.000 1.209 151 C CB -1.940 25.585 27.740 -0.359 0.000 1.460 151 C HN 0.329 nan 8.230 nan 0.000 0.634 152 R N -0.256 119.565 120.500 -1.131 0.000 2.707 152 R HA 0.317 4.682 4.340 0.041 0.000 0.272 152 R C 0.232 176.366 176.300 -0.277 0.000 1.011 152 R CA -0.767 54.977 56.100 -0.593 0.000 0.893 152 R CB 1.430 31.433 30.300 -0.495 0.000 1.233 152 R HN 0.022 nan 8.270 nan 0.000 0.464 153 V N 1.409 121.296 119.914 -0.045 0.000 2.379 153 V HA 0.001 4.145 4.120 0.041 0.000 0.245 153 V C 0.846 176.978 176.094 0.064 0.000 1.044 153 V CA 1.310 63.655 62.300 0.075 0.000 1.036 153 V CB -0.078 31.763 31.823 0.030 0.000 0.664 153 V HN 0.437 nan 8.190 nan 0.000 0.453 154 L N 0.261 121.513 121.223 0.049 0.000 2.334 154 L HA 0.574 4.939 4.340 0.041 0.000 0.276 154 L C -0.942 175.962 176.870 0.056 0.000 1.014 154 L CA -0.312 54.607 54.840 0.131 0.000 0.815 154 L CB 1.944 44.147 42.059 0.239 0.000 1.268 154 L HN 0.130 nan 8.230 nan 0.000 0.428 155 L N 1.150 122.437 121.223 0.106 0.000 2.371 155 L HA 0.594 4.958 4.340 0.041 0.000 0.262 155 L C 0.067 177.099 176.870 0.270 0.000 1.006 155 L CA -0.594 54.305 54.840 0.097 0.000 0.818 155 L CB 2.606 44.650 42.059 -0.026 0.000 1.354 155 L HN 0.614 nan 8.230 nan 0.000 0.415 156 T N -4.310 110.438 114.554 0.324 0.000 2.912 156 T HA 0.241 4.616 4.350 0.041 0.000 0.280 156 T C 0.687 175.588 174.700 0.335 0.000 0.989 156 T CA -0.283 61.978 62.100 0.269 0.000 0.995 156 T CB 1.466 70.279 68.868 -0.092 0.000 1.077 156 T HN 0.723 nan 8.240 nan 0.000 0.531 157 H N 0.033 119.254 119.070 0.252 0.000 2.307 157 H HA 0.068 4.650 4.556 0.043 0.000 0.303 157 H C 1.981 177.314 175.328 0.008 0.000 1.073 157 H CA 2.045 58.173 56.048 0.135 0.000 1.338 157 H CB -0.176 29.409 29.762 -0.296 0.000 1.389 157 H HN 0.821 nan 8.280 nan 0.000 0.503 158 E N -0.347 119.748 120.200 -0.175 0.000 2.130 158 E HA -0.166 4.209 4.350 0.041 0.000 0.196 158 E C 2.021 178.488 176.600 -0.223 0.000 0.998 158 E CA 1.229 57.496 56.400 -0.222 0.000 0.806 158 E CB -0.106 29.502 29.700 -0.154 0.000 0.738 158 E HN 0.469 nan 8.360 nan 0.000 0.459 159 I N 0.295 120.772 120.570 -0.155 0.000 2.439 159 I HA -0.196 3.999 4.170 0.041 0.000 0.251 159 I C 1.694 177.777 176.117 -0.056 0.000 1.139 159 I CA 1.147 62.424 61.300 -0.039 0.000 1.438 159 I CB 0.121 38.205 38.000 0.141 0.000 1.085 159 I HN 0.108 nan 8.210 nan 0.000 0.427 160 M N -0.552 118.983 119.600 -0.108 0.000 2.558 160 M HA 0.069 4.573 4.480 0.041 0.000 0.255 160 M C 0.718 176.934 176.300 -0.140 0.000 1.113 160 M CA 0.242 55.483 55.300 -0.098 0.000 1.097 160 M CB -1.510 31.053 32.600 -0.061 0.000 1.426 160 M HN 0.354 nan 8.290 nan 0.000 0.488 161 C N 1.342 120.498 119.300 -0.240 0.000 2.329 161 C HA 0.424 4.909 4.460 0.041 0.000 0.329 161 C C 2.021 176.950 174.990 -0.102 0.000 1.275 161 C CA -0.157 58.727 59.018 -0.225 0.000 1.726 161 C CB 0.791 28.224 27.740 -0.512 0.000 2.291 161 C HN 0.653 nan 8.230 nan 0.000 0.514 162 S N 4.699 120.371 115.700 -0.046 0.000 2.402 162 S HA -0.108 4.387 4.470 0.041 0.000 0.229 162 S C 1.814 176.404 174.600 -0.016 0.000 1.021 162 S CA 0.813 58.999 58.200 -0.024 0.000 0.974 162 S CB -0.311 62.883 63.200 -0.010 0.000 0.800 162 S HN 0.910 nan 8.310 nan 0.000 0.484 163 R N 0.186 120.683 120.500 -0.005 0.000 2.066 163 R HA 0.051 4.416 4.340 0.041 0.000 0.232 163 R C 2.540 178.837 176.300 -0.006 0.000 1.131 163 R CA 1.612 57.712 56.100 0.001 0.000 0.955 163 R CB -0.842 29.467 30.300 0.015 0.000 0.851 163 R HN 0.458 nan 8.270 nan 0.000 0.432 164 C N -0.332 118.963 119.300 -0.009 0.000 2.446 164 C HA -0.096 4.389 4.460 0.041 0.000 0.277 164 C C 2.845 177.817 174.990 -0.031 0.000 1.275 164 C CA 0.172 59.178 59.018 -0.020 0.000 1.727 164 C CB -0.720 27.000 27.740 -0.033 0.000 2.010 164 C HN 0.635 nan 8.230 nan 0.000 0.486 165 C N 0.649 119.926 119.300 -0.038 0.000 2.422 165 C HA -0.115 4.369 4.460 0.041 0.000 0.279 165 C C 1.796 176.778 174.990 -0.013 0.000 1.305 165 C CA 1.174 60.178 59.018 -0.024 0.000 1.757 165 C CB -1.386 26.341 27.740 -0.023 0.000 1.962 165 C HN 0.592 nan 8.230 nan 0.000 0.499 166 D N 0.414 120.806 120.400 -0.013 0.000 2.336 166 D HA 0.018 4.683 4.640 0.041 0.000 0.229 166 D C 0.830 177.124 176.300 -0.010 0.000 1.061 166 D CA 0.367 54.362 54.000 -0.009 0.000 0.875 166 D CB -0.150 40.645 40.800 -0.008 0.000 0.904 166 D HN 0.246 nan 8.370 nan 0.000 0.525 167 K N 0.341 120.733 120.400 -0.012 0.000 3.071 167 K HA -0.167 4.177 4.320 0.041 0.000 0.265 167 K C -0.252 176.339 176.600 -0.015 0.000 1.060 167 K CA 0.634 56.912 56.287 -0.014 0.000 0.767 167 K CB -1.281 31.212 32.500 -0.012 0.000 1.241 167 K HN 0.223 nan 8.250 nan 0.000 0.486 168 K N 0.421 120.813 120.400 -0.014 0.000 2.095 168 K HA 0.320 4.665 4.320 0.041 0.000 0.252 168 K C 0.522 177.110 176.600 -0.019 0.000 0.977 168 K CA -0.589 55.689 56.287 -0.015 0.000 0.900 168 K CB 1.081 33.574 32.500 -0.012 0.000 1.060 168 K HN -0.019 nan 8.250 nan 0.000 0.449 169 S N 0.544 116.229 115.700 -0.024 0.000 2.558 169 S HA -0.041 4.454 4.470 0.041 0.000 0.291 169 S C 0.095 174.676 174.600 -0.031 0.000 1.306 169 S CA -0.193 57.988 58.200 -0.033 0.000 1.056 169 S CB -0.025 63.153 63.200 -0.036 0.000 0.836 169 S HN 0.614 nan 8.310 nan 0.000 0.504 170 C N 3.066 122.339 119.300 -0.045 0.000 2.701 170 C HA 0.652 5.137 4.460 0.041 0.000 0.336 170 C C 1.453 176.383 174.990 -0.101 0.000 1.123 170 C CA -0.348 58.643 59.018 -0.045 0.000 1.326 170 C CB 0.515 28.260 27.740 0.009 0.000 1.833 170 C HN 0.986 nan 8.230 nan 0.000 0.473 171 G N 3.203 111.938 108.800 -0.109 0.000 2.421 171 G HA2 -0.136 3.849 3.960 0.041 0.000 0.217 171 G HA3 -0.136 3.849 3.960 0.041 0.000 0.217 171 G C 1.090 175.848 174.900 -0.236 0.000 1.143 171 G CA 1.047 46.060 45.100 -0.145 0.000 0.784 171 G HN 0.854 nan 8.290 nan 0.000 0.541 172 N N -0.133 118.383 118.700 -0.307 0.000 2.331 172 N HA -0.007 4.758 4.740 0.041 0.000 0.180 172 N C 2.051 177.127 175.510 -0.723 0.000 1.019 172 N CA 0.486 53.188 53.050 -0.581 0.000 0.881 172 N CB -0.129 37.893 38.487 -0.776 0.000 0.972 172 N HN 0.270 nan 8.380 nan 0.000 0.435 173 R N 1.027 121.252 120.500 -0.459 0.000 2.148 173 R HA -0.027 4.338 4.340 0.041 0.000 0.227 173 R C 0.914 177.017 176.300 -0.327 0.000 1.103 173 R CA 1.227 57.139 56.100 -0.314 0.000 0.983 173 R CB 0.019 30.238 30.300 -0.135 0.000 0.874 173 R HN 0.230 nan 8.270 nan 0.000 0.451 174 N N 0.642 119.161 118.700 -0.302 0.000 2.171 174 N HA -0.122 4.642 4.740 0.041 0.000 0.184 174 N C 1.362 176.646 175.510 -0.377 0.000 1.021 174 N CA 1.162 54.047 53.050 -0.275 0.000 0.854 174 N CB -0.111 38.252 38.487 -0.206 0.000 0.994 174 N HN 0.303 nan 8.380 nan 0.000 0.426 175 E N -0.017 119.914 120.200 -0.448 0.000 2.060 175 E HA -0.000 4.374 4.350 0.041 0.000 0.189 175 E C 0.492 176.527 176.600 -0.943 0.000 0.974 175 E CA 1.082 57.157 56.400 -0.541 0.000 0.808 175 E CB -0.103 29.351 29.700 -0.410 0.000 0.768 175 E HN 0.421 nan 8.360 nan 0.000 0.453 176 T N 0.634 114.639 114.554 -0.916 0.000 3.427 176 T HA 0.304 4.679 4.350 0.041 0.000 0.306 176 T C -2.632 171.659 174.700 -0.682 0.000 1.733 176 T CA -1.923 59.532 62.100 -1.074 0.000 1.599 176 T CB 1.008 69.267 68.868 -1.015 0.000 0.964 176 T HN -0.154 nan 8.240 nan 0.000 0.701 177 P HA 0.224 nan 4.420 nan 0.000 0.269 177 P C 0.657 177.893 177.300 -0.107 0.000 1.215 177 P CA -0.169 62.766 63.100 -0.274 0.000 0.780 177 P CB 1.164 32.724 31.700 -0.233 0.000 0.898 178 S N -0.236 115.417 115.700 -0.078 0.000 2.414 178 S HA -0.020 4.475 4.470 0.041 0.000 0.227 178 S C 0.483 175.147 174.600 0.105 0.000 1.022 178 S CA 0.822 58.992 58.200 -0.050 0.000 0.958 178 S CB -0.352 62.664 63.200 -0.307 0.000 0.797 178 S HN 0.565 nan 8.310 nan 0.000 0.493 179 D N 2.596 123.024 120.400 0.048 0.000 2.351 179 D HA 0.308 4.973 4.640 0.041 0.000 0.251 179 D C -2.578 173.663 176.300 -0.099 0.000 1.137 179 D CA -1.760 52.267 54.000 0.045 0.000 0.879 179 D CB 0.579 41.377 40.800 -0.003 0.000 1.181 179 D HN 0.068 nan 8.370 nan 0.000 0.448 180 P HA 0.019 nan 4.420 nan 0.000 0.268 180 P C -0.405 176.661 177.300 -0.390 0.000 1.205 180 P CA -0.241 62.490 63.100 -0.615 0.000 0.771 180 P CB 0.678 31.614 31.700 -1.274 0.000 0.858 181 V N 5.350 125.081 119.914 -0.304 0.000 2.432 181 V HA 0.212 4.356 4.120 0.041 0.000 0.275 181 V C 0.622 176.595 176.094 -0.201 0.000 1.043 181 V CA -0.323 61.870 62.300 -0.177 0.000 0.925 181 V CB 0.561 32.356 31.823 -0.046 0.000 0.985 181 V HN 0.389 nan 8.190 nan 0.000 0.466 182 I N 6.304 126.771 120.570 -0.172 0.000 2.371 182 I HA 0.353 4.547 4.170 0.041 0.000 0.290 182 I C -0.221 175.844 176.117 -0.086 0.000 1.028 182 I CA 0.106 61.314 61.300 -0.153 0.000 1.345 182 I CB 0.825 38.721 38.000 -0.174 0.000 1.407 182 I HN 0.429 nan 8.210 nan 0.000 0.501 183 I N 5.998 126.551 120.570 -0.028 0.000 2.382 183 I HA 0.214 4.409 4.170 0.041 0.000 0.286 183 I C -0.351 175.784 176.117 0.030 0.000 1.002 183 I CA -0.450 60.872 61.300 0.036 0.000 1.135 183 I CB 1.159 39.232 38.000 0.122 0.000 1.288 183 I HN 0.575 nan 8.210 nan 0.000 0.448 184 D N 5.783 126.179 120.400 -0.008 0.000 2.708 184 D HA -0.222 4.442 4.640 0.041 0.000 0.236 184 D C 1.107 177.382 176.300 -0.041 0.000 1.146 184 D CA 0.785 54.771 54.000 -0.023 0.000 0.662 184 D CB -0.559 40.232 40.800 -0.017 0.000 1.059 184 D HN 0.766 nan 8.370 nan 0.000 0.428 185 R N -2.792 117.632 120.500 -0.126 0.000 4.115 185 R HA -0.309 4.056 4.340 0.041 0.000 0.417 185 R C 1.211 177.182 176.300 -0.549 0.000 0.756 185 R CA 2.181 58.089 56.100 -0.319 0.000 1.709 185 R CB -1.572 28.516 30.300 -0.353 0.000 2.307 185 R HN 0.382 nan 8.270 nan 0.000 0.451 186 F N -1.632 118.146 119.950 -0.286 0.000 2.746 186 F HA 0.330 4.881 4.527 0.040 0.000 0.313 186 F C 0.426 176.091 175.800 -0.225 0.000 1.095 186 F CA -0.400 57.406 58.000 -0.323 0.000 1.224 186 F CB 0.563 39.307 39.000 -0.426 0.000 1.060 186 F HN -0.197 nan 8.300 nan 0.000 0.584 187 F N 0.890 120.854 119.950 0.023 0.000 2.425 187 F HA 0.615 5.168 4.527 0.043 0.000 0.331 187 F C -0.406 175.317 175.800 -0.130 0.000 1.085 187 F CA -1.980 55.998 58.000 -0.038 0.000 1.028 187 F CB 1.453 40.447 39.000 -0.010 0.000 1.177 187 F HN -0.385 nan 8.300 nan 0.000 0.487 188 L N 3.197 124.451 121.223 0.052 0.000 2.446 188 L HA 0.412 4.777 4.340 0.041 0.000 0.268 188 L C -0.761 175.960 176.870 -0.249 0.000 0.975 188 L CA -0.534 54.203 54.840 -0.173 0.000 0.848 188 L CB 1.259 43.194 42.059 -0.206 0.000 1.225 188 L HN 0.581 nan 8.230 nan 0.000 0.410 189 K N 3.893 124.067 120.400 -0.377 0.000 2.183 189 K HA 0.577 4.922 4.320 0.041 0.000 0.274 189 K C -1.492 174.660 176.600 -0.746 0.000 1.009 189 K CA -0.330 55.681 56.287 -0.460 0.000 0.888 189 K CB 0.801 33.083 32.500 -0.363 0.000 1.078 189 K HN 0.433 nan 8.250 nan 0.000 0.459 190 F N 3.859 123.253 119.950 -0.927 0.000 2.482 190 F HA 0.434 4.984 4.527 0.039 0.000 0.331 190 F C -0.712 174.622 175.800 -0.778 0.000 1.115 190 F CA -0.515 56.966 58.000 -0.865 0.000 0.955 190 F CB 1.160 39.346 39.000 -1.356 0.000 1.136 190 F HN 0.372 nan 8.300 nan 0.000 0.452 191 F N 5.415 125.326 119.950 -0.066 0.000 2.445 191 F HA 0.669 5.217 4.527 0.035 0.000 0.348 191 F C -0.705 175.166 175.800 0.119 0.000 1.125 191 F CA -0.826 57.173 58.000 -0.002 0.000 0.983 191 F CB 1.310 40.263 39.000 -0.078 0.000 1.198 191 F HN 0.239 nan 8.300 nan 0.000 0.436 192 L N 0.790 122.146 121.223 0.221 0.000 2.801 192 L HA 0.728 5.092 4.340 0.041 0.000 0.264 192 L C -1.582 175.258 176.870 -0.049 0.000 1.086 192 L CA -1.160 53.806 54.840 0.211 0.000 0.920 192 L CB 1.843 44.017 42.059 0.192 0.000 1.529 192 L HN 0.333 nan 8.230 nan 0.000 0.399 193 K N -0.339 120.040 120.400 -0.035 0.000 2.469 193 K HA 0.789 5.134 4.320 0.041 0.000 0.254 193 K C -1.819 174.859 176.600 0.129 0.000 0.939 193 K CA -0.571 55.640 56.287 -0.127 0.000 0.812 193 K CB 2.120 34.217 32.500 -0.671 0.000 1.301 193 K HN 0.959 nan 8.250 nan 0.000 0.433 194 C N 2.794 122.224 119.300 0.216 0.000 2.417 194 C HA 0.575 5.059 4.460 0.041 0.000 0.324 194 C C -0.346 174.703 174.990 0.098 0.000 1.240 194 C CA -0.513 58.630 59.018 0.208 0.000 1.632 194 C CB 0.254 28.155 27.740 0.269 0.000 2.241 194 C HN 1.010 nan 8.230 nan 0.000 0.499 195 N N 2.519 121.285 118.700 0.110 0.000 2.480 195 N HA 0.303 5.068 4.740 0.041 0.000 0.281 195 N C -0.960 174.663 175.510 0.188 0.000 1.381 195 N CA 0.131 53.249 53.050 0.113 0.000 0.903 195 N CB 0.184 38.725 38.487 0.089 0.000 1.274 195 N HN 0.823 nan 8.380 nan 0.000 0.505 196 Q N 0.303 120.204 119.800 0.168 0.000 2.263 196 Q HA 0.404 4.768 4.340 0.041 0.000 0.262 196 Q C -1.572 174.563 176.000 0.226 0.000 0.984 196 Q CA -0.663 55.234 55.803 0.156 0.000 0.813 196 Q CB 0.526 29.342 28.738 0.130 0.000 1.299 196 Q HN 0.096 nan 8.270 nan 0.000 0.428 197 N N 2.179 120.944 118.700 0.108 0.000 2.508 197 N HA 0.067 4.832 4.740 0.041 0.000 0.264 197 N C 0.444 176.044 175.510 0.151 0.000 1.216 197 N CA -0.041 53.032 53.050 0.038 0.000 0.943 197 N CB 0.760 39.240 38.487 -0.012 0.000 1.113 197 N HN 0.754 nan 8.380 nan 0.000 0.447 198 C N 0.706 119.955 119.300 -0.085 0.000 2.413 198 C HA -0.040 4.445 4.460 0.041 0.000 0.276 198 C C 1.318 176.375 174.990 0.112 0.000 1.236 198 C CA 0.311 59.307 59.018 -0.037 0.000 1.735 198 C CB -0.731 26.927 27.740 -0.137 0.000 2.031 198 C HN 0.532 nan 8.230 nan 0.000 0.474 199 L N 0.751 122.036 121.223 0.104 0.000 2.334 199 L HA 0.225 4.590 4.340 0.041 0.000 0.277 199 L C 0.849 177.753 176.870 0.056 0.000 1.075 199 L CA -0.001 54.899 54.840 0.100 0.000 0.804 199 L CB 0.809 42.950 42.059 0.135 0.000 1.174 199 L HN 0.131 nan 8.230 nan 0.000 0.438 200 K N 0.839 121.264 120.400 0.042 0.000 2.370 200 K HA 0.187 4.532 4.320 0.041 0.000 0.194 200 K C -0.310 176.296 176.600 0.010 0.000 1.070 200 K CA 0.219 56.516 56.287 0.018 0.000 0.998 200 K CB 0.460 32.967 32.500 0.011 0.000 0.911 200 K HN 0.566 nan 8.250 nan 0.000 0.533 201 N N -0.501 118.211 118.700 0.019 0.000 2.509 201 N HA 0.469 5.234 4.740 0.041 0.000 0.280 201 N C -1.308 174.214 175.510 0.021 0.000 1.306 201 N CA -0.775 52.284 53.050 0.014 0.000 0.782 201 N CB 1.303 39.796 38.487 0.010 0.000 1.493 201 N HN 0.006 nan 8.380 nan 0.000 0.498 202 A N -0.105 122.725 122.820 0.017 0.000 2.366 202 A HA 0.685 5.029 4.320 0.041 0.000 0.250 202 A C 0.861 178.457 177.584 0.020 0.000 1.099 202 A CA 0.709 52.758 52.037 0.020 0.000 0.794 202 A CB -0.834 18.174 19.000 0.014 0.000 1.056 202 A HN 1.123 nan 8.150 nan 0.000 0.499 203 G N -0.473 108.340 108.800 0.021 0.000 2.603 203 G HA2 -0.003 3.982 3.960 0.041 0.000 0.686 203 G HA3 -0.003 3.982 3.960 0.041 0.000 0.686 203 G C -0.405 174.507 174.900 0.020 0.000 1.286 203 G CA -0.131 44.979 45.100 0.017 0.000 0.871 203 G HN 1.312 nan 8.290 nan 0.000 0.568 204 N N 1.159 119.865 118.700 0.011 0.000 2.447 204 N HA 0.500 5.265 4.740 0.041 0.000 0.263 204 N C -1.858 173.655 175.510 0.005 0.000 1.226 204 N CA -0.575 52.478 53.050 0.006 0.000 0.906 204 N CB 0.539 39.023 38.487 -0.004 0.000 1.060 204 N HN 0.485 nan 8.380 nan 0.000 0.468 205 P HA 0.211 nan 4.420 nan 0.000 0.281 205 P C 0.083 177.370 177.300 -0.022 0.000 1.286 205 P CA -0.191 62.911 63.100 0.003 0.000 0.772 205 P CB 1.237 32.941 31.700 0.006 0.000 0.862 206 R N 1.376 121.868 120.500 -0.014 0.000 2.062 206 R HA 0.006 4.371 4.340 0.041 0.000 0.218 206 R C 0.275 176.559 176.300 -0.025 0.000 1.161 206 R CA 0.282 56.369 56.100 -0.021 0.000 0.994 206 R CB -0.289 30.004 30.300 -0.012 0.000 0.888 206 R HN 0.524 nan 8.270 nan 0.000 0.442 207 D N 1.075 121.468 120.400 -0.010 0.000 2.531 207 D HA -0.128 4.536 4.640 0.041 0.000 0.239 207 D C 0.188 176.470 176.300 -0.029 0.000 1.144 207 D CA 0.578 54.574 54.000 -0.006 0.000 0.869 207 D CB 0.599 41.410 40.800 0.017 0.000 1.160 207 D HN -0.039 nan 8.370 nan 0.000 0.484 208 M N 3.710 123.285 119.600 -0.043 0.000 3.007 208 M HA 0.112 4.616 4.480 0.041 0.000 0.288 208 M C 0.326 176.591 176.300 -0.059 0.000 1.246 208 M CA -0.351 54.898 55.300 -0.086 0.000 1.040 208 M CB -0.874 31.673 32.600 -0.089 0.000 1.254 208 M HN 0.397 nan 8.290 nan 0.000 0.517 209 R N 1.428 121.923 120.500 -0.008 0.000 2.537 209 R HA 0.211 4.576 4.340 0.041 0.000 0.280 209 R C -0.385 175.920 176.300 0.008 0.000 1.058 209 R CA 0.389 56.513 56.100 0.041 0.000 1.057 209 R CB 0.776 31.142 30.300 0.109 0.000 0.973 209 R HN 0.161 nan 8.270 nan 0.000 0.438 210 R N 3.074 123.595 120.500 0.035 0.000 2.837 210 R HA 0.427 4.792 4.340 0.041 0.000 0.271 210 R C -1.052 175.366 176.300 0.195 0.000 0.993 210 R CA -0.812 55.275 56.100 -0.022 0.000 0.931 210 R CB 1.025 31.309 30.300 -0.026 0.000 1.206 210 R HN 0.393 nan 8.270 nan 0.000 0.474 211 F N 0.320 120.264 119.950 -0.010 0.000 2.497 211 F HA 0.536 5.088 4.527 0.041 0.000 0.331 211 F C 0.491 176.242 175.800 -0.081 0.000 1.060 211 F CA -1.050 56.925 58.000 -0.043 0.000 0.989 211 F CB 0.905 39.873 39.000 -0.054 0.000 1.245 211 F HN 0.104 nan 8.300 nan 0.000 0.486 212 Q N 0.291 120.164 119.800 0.122 0.000 2.359 212 Q HA 0.517 4.882 4.340 0.041 0.000 0.274 212 Q C -1.432 174.543 176.000 -0.042 0.000 1.074 212 Q CA -1.081 54.706 55.803 -0.028 0.000 0.810 212 Q CB 3.234 31.927 28.738 -0.076 0.000 1.342 212 Q HN 0.315 nan 8.270 nan 0.000 0.427 213 V N 2.193 122.038 119.914 -0.115 0.000 2.555 213 V HA 0.180 4.325 4.120 0.041 0.000 0.286 213 V C -0.198 175.855 176.094 -0.068 0.000 1.044 213 V CA -0.150 62.105 62.300 -0.075 0.000 1.026 213 V CB 1.141 32.875 31.823 -0.148 0.000 0.981 213 V HN 0.489 nan 8.190 nan 0.000 0.480 214 V N 5.867 125.775 119.914 -0.011 0.000 2.448 214 V HA 0.490 4.634 4.120 0.041 0.000 0.295 214 V C -0.172 175.925 176.094 0.004 0.000 1.025 214 V CA -0.740 61.560 62.300 -0.000 0.000 0.859 214 V CB 1.808 33.616 31.823 -0.025 0.000 0.988 214 V HN 0.720 nan 8.190 nan 0.000 0.431 215 V N 2.304 122.220 119.914 0.002 0.000 2.472 215 V HA 1.014 5.159 4.120 0.041 0.000 0.290 215 V C 0.028 175.982 176.094 -0.233 0.000 1.037 215 V CA -0.109 62.100 62.300 -0.152 0.000 0.908 215 V CB 1.224 33.005 31.823 -0.069 0.000 0.985 215 V HN 1.094 nan 8.190 nan 0.000 0.454 216 S N 2.028 117.505 115.700 -0.372 0.000 2.625 216 S HA 0.566 5.061 4.470 0.041 0.000 0.271 216 S C 0.361 174.851 174.600 -0.184 0.000 1.161 216 S CA 0.042 58.108 58.200 -0.223 0.000 0.820 216 S CB 1.607 64.737 63.200 -0.116 0.000 1.137 216 S HN 1.363 nan 8.310 nan 0.000 0.470 217 T N -1.248 113.304 114.554 -0.004 0.000 3.060 217 T HA 0.362 4.736 4.350 0.041 0.000 0.249 217 T C 0.747 175.557 174.700 0.183 0.000 1.079 217 T CA 0.682 62.874 62.100 0.153 0.000 1.013 217 T CB -0.639 68.336 68.868 0.178 0.000 0.975 217 T HN 1.200 nan 8.240 nan 0.000 0.518 218 T N -1.897 112.644 114.554 -0.022 0.000 2.896 218 T HA 0.557 4.932 4.350 0.041 0.000 0.297 218 T C 1.030 175.379 174.700 -0.586 0.000 1.108 218 T CA -0.618 61.298 62.100 -0.306 0.000 1.004 218 T CB 1.765 70.537 68.868 -0.159 0.000 1.159 218 T HN -0.218 nan 8.240 nan 0.000 0.499 219 V N 0.887 120.248 119.914 -0.922 0.000 2.469 219 V HA -0.112 4.032 4.120 0.041 0.000 0.251 219 V C 1.656 177.580 176.094 -0.283 0.000 1.064 219 V CA 1.684 63.603 62.300 -0.634 0.000 1.066 219 V CB -0.907 30.626 31.823 -0.484 0.000 0.667 219 V HN 0.978 nan 8.190 nan 0.000 0.461 220 N N 1.172 119.740 118.700 -0.221 0.000 2.438 220 N HA 0.027 4.792 4.740 0.041 0.000 0.267 220 N C 0.561 176.015 175.510 -0.094 0.000 1.222 220 N CA 0.272 53.248 53.050 -0.122 0.000 0.930 220 N CB 1.520 39.954 38.487 -0.088 0.000 1.083 220 N HN 0.303 nan 8.380 nan 0.000 0.476 221 V N 0.511 120.381 119.914 -0.073 0.000 3.376 221 V HA 0.269 4.414 4.120 0.041 0.000 0.313 221 V C 0.167 176.238 176.094 -0.039 0.000 1.393 221 V CA 0.079 62.345 62.300 -0.058 0.000 1.125 221 V CB 0.298 32.089 31.823 -0.053 0.000 1.037 221 V HN 0.416 nan 8.190 nan 0.000 0.440 222 D N 1.368 121.750 120.400 -0.030 0.000 2.360 222 D HA 0.297 4.962 4.640 0.041 0.000 0.210 222 D C 1.336 177.634 176.300 -0.003 0.000 1.047 222 D CA 1.220 55.209 54.000 -0.018 0.000 0.854 222 D CB 1.080 41.869 40.800 -0.019 0.000 0.936 222 D HN 0.604 nan 8.370 nan 0.000 0.514 223 G N -1.260 107.545 108.800 0.007 0.000 3.414 223 G HA2 0.046 4.030 3.960 0.041 0.000 0.189 223 G HA3 0.046 4.030 3.960 0.041 0.000 0.189 223 G C -0.496 174.441 174.900 0.062 0.000 1.329 223 G CA -0.466 44.658 45.100 0.039 0.000 0.851 223 G HN 0.165 nan 8.290 nan 0.000 0.671 224 H N 0.410 119.482 119.070 0.004 0.000 2.964 224 H HA 0.322 4.903 4.556 0.042 0.000 0.328 224 H C -0.305 175.031 175.328 0.013 0.000 1.030 224 H CA 0.603 56.661 56.048 0.015 0.000 1.445 224 H CB 0.605 30.382 29.762 0.024 0.000 1.449 224 H HN 0.293 nan 8.280 nan 0.000 0.581 225 V N 3.052 122.643 119.914 -0.538 0.000 3.001 225 V HA 0.231 4.376 4.120 0.041 0.000 0.314 225 V C 0.842 176.652 176.094 -0.475 0.000 1.099 225 V CA -0.976 61.099 62.300 -0.375 0.000 0.989 225 V CB 1.950 33.671 31.823 -0.171 0.000 1.040 225 V HN 0.747 nan 8.190 nan 0.000 0.434 226 L N 1.236 122.341 121.223 -0.197 0.000 2.179 226 L HA 0.544 4.908 4.340 0.041 0.000 0.208 226 L C 1.019 177.931 176.870 0.069 0.000 1.096 226 L CA 1.634 56.458 54.840 -0.027 0.000 0.779 226 L CB 0.097 42.209 42.059 0.087 0.000 0.922 226 L HN 1.069 nan 8.230 nan 0.000 0.443 227 A N -1.320 121.545 122.820 0.075 0.000 2.569 227 A HA 0.556 4.901 4.320 0.041 0.000 0.292 227 A C -1.564 176.104 177.584 0.140 0.000 1.032 227 A CA -0.501 51.640 52.037 0.172 0.000 0.669 227 A CB 1.005 20.220 19.000 0.358 0.000 1.290 227 A HN -0.244 nan 8.150 nan 0.000 0.422 228 V N 1.810 121.754 119.914 0.050 0.000 2.604 228 V HA 0.701 4.846 4.120 0.041 0.000 0.305 228 V C 0.796 176.666 176.094 -0.372 0.000 1.043 228 V CA 0.147 62.386 62.300 -0.103 0.000 0.888 228 V CB 1.885 33.655 31.823 -0.088 0.000 0.995 228 V HN 1.500 nan 8.190 nan 0.000 0.429 229 S N 3.088 118.335 115.700 -0.755 0.000 2.661 229 S HA 0.392 4.887 4.470 0.041 0.000 0.265 229 S C -0.110 174.171 174.600 -0.531 0.000 1.225 229 S CA -0.676 56.807 58.200 -1.194 0.000 0.986 229 S CB 0.873 63.167 63.200 -1.511 0.000 1.008 229 S HN 0.651 nan 8.310 nan 0.000 0.565 230 D N 1.054 121.197 120.400 -0.430 0.000 2.369 230 D HA 0.256 4.920 4.640 0.041 0.000 0.241 230 D C -0.065 176.121 176.300 -0.191 0.000 1.271 230 D CA 0.095 53.958 54.000 -0.228 0.000 0.942 230 D CB -0.051 40.654 40.800 -0.159 0.000 1.129 230 D HN 0.532 nan 8.370 nan 0.000 0.476 231 N N 0.017 118.645 118.700 -0.121 0.000 2.492 231 N HA 0.173 4.937 4.740 0.041 0.000 0.260 231 N C -0.347 175.106 175.510 -0.096 0.000 1.215 231 N CA 0.298 53.294 53.050 -0.090 0.000 0.923 231 N CB 0.405 38.855 38.487 -0.062 0.000 1.092 231 N HN 0.239 nan 8.380 nan 0.000 0.448 232 M N 1.646 121.187 119.600 -0.098 0.000 2.321 232 M HA 0.340 4.845 4.480 0.041 0.000 0.315 232 M C -0.954 175.271 176.300 -0.126 0.000 1.052 232 M CA -0.680 54.538 55.300 -0.137 0.000 0.936 232 M CB 1.956 34.423 32.600 -0.221 0.000 1.639 232 M HN 0.407 nan 8.290 nan 0.000 0.433 233 F N 3.545 123.337 119.950 -0.264 0.000 2.404 233 F HA 0.617 5.170 4.527 0.043 0.000 0.354 233 F C -1.028 174.583 175.800 -0.315 0.000 1.122 233 F CA -0.885 56.939 58.000 -0.293 0.000 1.080 233 F CB 0.862 39.771 39.000 -0.152 0.000 1.131 233 F HN 0.228 nan 8.300 nan 0.000 0.471 234 V N 6.605 126.016 119.914 -0.838 0.000 2.334 234 V HA 0.308 4.452 4.120 0.041 0.000 0.281 234 V C -0.498 175.087 176.094 -0.849 0.000 1.016 234 V CA -0.520 61.315 62.300 -0.776 0.000 0.832 234 V CB 0.835 32.377 31.823 -0.469 0.000 0.999 234 V HN 0.912 nan 8.190 nan 0.000 0.439 235 H N 2.612 121.223 119.070 -0.764 0.000 2.995 235 H HA 0.695 5.272 4.556 0.035 0.000 0.305 235 H C -0.250 174.898 175.328 -0.301 0.000 1.510 235 H CA -1.225 54.455 56.048 -0.614 0.000 1.376 235 H CB 1.087 30.419 29.762 -0.717 0.000 1.918 235 H HN 0.362 nan 8.280 nan 0.000 0.709 236 N N -0.033 118.672 118.700 0.008 0.000 2.664 236 N HA 0.162 4.926 4.740 0.041 0.000 0.287 236 N C -1.708 173.862 175.510 0.099 0.000 1.869 236 N CA -0.354 52.705 53.050 0.016 0.000 0.832 236 N CB -0.022 38.455 38.487 -0.017 0.000 1.293 236 N HN 0.630 nan 8.380 nan 0.000 0.498 237 N N -0.461 118.383 118.700 0.240 0.000 2.519 237 N HA 0.155 4.920 4.740 0.041 0.000 0.286 237 N C 0.657 176.257 175.510 0.151 0.000 1.079 237 N CA -0.281 52.856 53.050 0.144 0.000 0.878 237 N CB 1.377 39.889 38.487 0.041 0.000 1.375 237 N HN 0.147 nan 8.380 nan 0.000 0.514 238 S N 2.632 118.391 115.700 0.099 0.000 2.453 238 S HA -0.021 4.473 4.470 0.041 0.000 0.231 238 S C 1.004 175.651 174.600 0.080 0.000 1.005 238 S CA 0.846 59.100 58.200 0.091 0.000 0.949 238 S CB 0.002 63.239 63.200 0.062 0.000 0.774 238 S HN 0.463 nan 8.310 nan 0.000 0.510 239 K N 0.064 120.500 120.400 0.060 0.000 2.417 239 K HA 0.257 4.602 4.320 0.041 0.000 0.196 239 K C 1.375 177.988 176.600 0.022 0.000 1.023 239 K CA 0.158 56.465 56.287 0.034 0.000 1.122 239 K CB -0.148 32.362 32.500 0.015 0.000 0.850 239 K HN 0.585 nan 8.250 nan 0.000 0.521 240 H N 0.140 119.165 119.070 -0.075 0.000 2.269 240 H HA 0.005 4.584 4.556 0.037 0.000 0.299 240 H C 1.108 176.400 175.328 -0.060 0.000 1.058 240 H CA 2.027 57.993 56.048 -0.137 0.000 1.246 240 H CB -0.279 29.267 29.762 -0.360 0.000 1.376 240 H HN 0.188 nan 8.280 nan 0.000 0.503 251 E N 1.228 121.434 120.200 0.009 0.000 2.102 251 E HA 0.668 5.043 4.350 0.041 0.000 0.190 251 E C 1.177 177.778 176.600 0.002 0.000 0.971 251 E CA 1.148 57.550 56.400 0.004 0.000 0.821 251 E CB -0.528 29.172 29.700 0.001 0.000 0.777 251 E HN 2.262 nan 8.360 nan 0.000 0.460 252 A N 0.652 123.475 122.820 0.006 0.000 2.505 252 A HA 0.585 4.929 4.320 0.041 0.000 0.271 252 A C 0.538 178.125 177.584 0.005 0.000 1.112 252 A CA 0.476 52.515 52.037 0.004 0.000 0.781 252 A CB -0.649 18.361 19.000 0.017 0.000 1.059 252 A HN 1.035 nan 8.150 nan 0.000 0.508 253 A N 3.368 126.184 122.820 -0.007 0.000 2.337 253 A HA 0.794 5.139 4.320 0.041 0.000 0.329 253 A C 0.571 178.133 177.584 -0.036 0.000 1.146 253 A CA 0.114 52.145 52.037 -0.010 0.000 0.800 253 A CB 0.758 19.756 19.000 -0.005 0.000 1.220 253 A HN 1.327 nan 8.150 nan 0.000 0.472 254 T N -0.372 114.148 114.554 -0.057 0.000 2.889 254 T HA 0.800 5.175 4.350 0.041 0.000 0.278 254 T C -2.875 171.742 174.700 -0.139 0.000 0.995 254 T CA -2.071 59.931 62.100 -0.163 0.000 0.966 254 T CB 0.960 69.686 68.868 -0.238 0.000 1.237 254 T HN 0.342 nan 8.240 nan 0.000 0.591 255 P HA 0.508 nan 4.420 nan 0.000 0.276 255 P C -0.708 176.611 177.300 0.030 0.000 1.244 255 P CA -0.606 62.478 63.100 -0.025 0.000 0.801 255 P CB 0.329 32.042 31.700 0.023 0.000 1.006 256 C N 0.530 119.912 119.300 0.137 0.000 3.086 256 C HA 0.747 5.231 4.460 0.041 0.000 0.311 256 C C -0.762 174.376 174.990 0.247 0.000 1.260 256 C CA -0.995 58.115 59.018 0.153 0.000 1.426 256 C CB -0.027 27.763 27.740 0.083 0.000 1.826 256 C HN 0.376 nan 8.230 nan 0.000 0.474 257 I N 2.240 122.937 120.570 0.210 0.000 2.440 257 I HA 0.444 4.639 4.170 0.041 0.000 0.294 257 I C 1.036 177.228 176.117 0.125 0.000 0.995 257 I CA 0.248 61.678 61.300 0.217 0.000 1.306 257 I CB 1.019 39.103 38.000 0.139 0.000 1.407 257 I HN 0.792 nan 8.210 nan 0.000 0.501 258 K N 3.733 124.199 120.400 0.110 0.000 2.464 258 K HA 0.647 4.992 4.320 0.041 0.000 0.206 258 K C -0.165 176.467 176.600 0.053 0.000 1.186 258 K CA -0.008 56.315 56.287 0.060 0.000 0.990 258 K CB 1.139 33.657 32.500 0.029 0.000 1.003 258 K HN 0.713 nan 8.250 nan 0.000 0.562 259 A N 1.066 123.930 122.820 0.073 0.000 2.608 259 A HA 0.644 4.988 4.320 0.041 0.000 0.292 259 A C -1.840 175.793 177.584 0.081 0.000 1.066 259 A CA -0.652 51.421 52.037 0.061 0.000 0.676 259 A CB 1.120 20.148 19.000 0.047 0.000 1.277 259 A HN 0.099 nan 8.150 nan 0.000 0.413 260 I N 1.322 121.938 120.570 0.077 0.000 2.468 260 I HA 0.496 4.691 4.170 0.041 0.000 0.284 260 I C -0.174 176.009 176.117 0.111 0.000 1.038 260 I CA -0.192 61.170 61.300 0.104 0.000 1.083 260 I CB 2.037 40.112 38.000 0.125 0.000 1.223 260 I HN 0.517 nan 8.210 nan 0.000 0.443 261 S N 8.328 124.091 115.700 0.104 0.000 2.707 261 S HA 0.600 5.095 4.470 0.041 0.000 0.303 261 S C -2.529 172.127 174.600 0.094 0.000 1.132 261 S CA -1.435 56.816 58.200 0.086 0.000 1.046 261 S CB 1.298 64.533 63.200 0.058 0.000 1.004 261 S HN 0.267 nan 8.310 nan 0.000 0.483 262 P HA 0.240 nan 4.420 nan 0.000 0.272 262 P C 0.024 177.418 177.300 0.156 0.000 1.254 262 P CA -0.310 62.844 63.100 0.090 0.000 0.795 262 P CB 0.557 32.291 31.700 0.057 0.000 1.022 263 S N -1.609 114.107 115.700 0.027 0.000 2.535 263 S HA 0.098 4.593 4.470 0.041 0.000 0.214 263 S C 0.485 174.835 174.600 -0.416 0.000 0.980 263 S CA 0.216 58.397 58.200 -0.032 0.000 0.907 263 S CB 0.094 63.252 63.200 -0.070 0.000 0.790 263 S HN 0.483 nan 8.310 nan 0.000 0.510 264 E N -0.502 119.380 120.200 -0.531 0.000 2.423 264 E HA 0.712 5.087 4.350 0.041 0.000 0.269 264 E C -0.353 175.777 176.600 -0.783 0.000 0.948 264 E CA -1.002 54.868 56.400 -0.884 0.000 0.802 264 E CB 2.266 31.647 29.700 -0.532 0.000 1.339 264 E HN 0.223 nan 8.360 nan 0.000 0.445 265 G N -0.158 108.189 108.800 -0.756 0.000 2.441 265 G HA2 0.360 4.345 3.960 0.041 0.000 0.294 265 G HA3 0.360 4.345 3.960 0.041 0.000 0.294 265 G C -1.997 172.721 174.900 -0.303 0.000 1.393 265 G CA -1.006 43.851 45.100 -0.405 0.000 0.796 265 G HN 0.358 nan 8.290 nan 0.000 0.494 266 W N -0.182 121.198 121.300 0.133 0.000 2.183 266 W HA 0.436 5.121 4.660 0.042 0.000 0.348 266 W C 1.964 178.673 176.519 0.318 0.000 1.257 266 W CA 0.229 57.672 57.345 0.164 0.000 1.324 266 W CB 0.893 30.420 29.460 0.111 0.000 1.144 266 W HN 0.675 nan 8.180 nan 0.000 0.622 267 T N -2.835 112.016 114.554 0.496 0.000 2.962 267 T HA -0.078 4.297 4.350 0.041 0.000 0.270 267 T C 0.738 175.564 174.700 0.211 0.000 1.088 267 T CA 0.650 62.931 62.100 0.301 0.000 1.127 267 T CB -0.849 68.113 68.868 0.157 0.000 0.883 267 T HN 0.334 nan 8.240 nan 0.000 0.493 268 T N 2.231 116.939 114.554 0.256 0.000 2.946 268 T HA 0.464 4.839 4.350 0.041 0.000 0.311 268 T C 1.121 175.985 174.700 0.274 0.000 1.063 268 T CA -0.122 62.099 62.100 0.202 0.000 1.139 268 T CB 1.008 69.981 68.868 0.175 0.000 0.994 268 T HN 0.488 nan 8.240 nan 0.000 0.547 269 G N 0.165 109.076 108.800 0.185 0.000 2.630 269 G HA2 0.509 4.493 3.960 0.041 0.000 0.223 269 G HA3 0.509 4.493 3.960 0.041 0.000 0.223 269 G C 0.929 175.928 174.900 0.165 0.000 1.434 269 G CA -0.292 44.925 45.100 0.196 0.000 1.057 269 G HN 1.540 nan 8.290 nan 0.000 0.570 270 G N -2.299 106.560 108.800 0.097 0.000 2.132 270 G HA2 0.281 4.265 3.960 0.041 0.000 0.228 270 G HA3 0.281 4.265 3.960 0.041 0.000 0.228 270 G C 0.293 175.254 174.900 0.102 0.000 1.000 270 G CA 0.568 45.723 45.100 0.092 0.000 0.693 270 G HN 1.685 nan 8.290 nan 0.000 0.515 271 A N -0.328 122.547 122.820 0.093 0.000 2.295 271 A HA 0.876 5.220 4.320 0.041 0.000 0.318 271 A C 0.484 178.090 177.584 0.036 0.000 1.134 271 A CA 0.404 52.496 52.037 0.092 0.000 0.827 271 A CB 0.946 20.028 19.000 0.136 0.000 1.136 271 A HN 0.765 nan 8.150 nan 0.000 0.493 272 T N 1.198 115.780 114.554 0.046 0.000 2.767 272 T HA 0.542 4.917 4.350 0.041 0.000 0.288 272 T C -0.464 174.251 174.700 0.026 0.000 0.963 272 T CA -0.238 61.878 62.100 0.027 0.000 1.019 272 T CB 0.834 69.725 68.868 0.038 0.000 0.923 272 T HN 0.470 nan 8.240 nan 0.000 0.468 273 V N 4.353 124.267 119.914 0.000 0.000 2.841 273 V HA 0.470 4.614 4.120 0.041 0.000 0.310 273 V C -0.853 175.262 176.094 0.035 0.000 1.090 273 V CA -1.037 61.276 62.300 0.022 0.000 0.930 273 V CB 2.172 33.977 31.823 -0.029 0.000 1.014 273 V HN 0.729 nan 8.190 nan 0.000 0.425 274 I N 4.833 125.441 120.570 0.062 0.000 2.328 274 I HA 0.404 4.599 4.170 0.041 0.000 0.287 274 I C -0.201 175.977 176.117 0.102 0.000 1.012 274 I CA -0.701 60.646 61.300 0.077 0.000 1.195 274 I CB 1.199 39.246 38.000 0.079 0.000 1.350 274 I HN 0.408 nan 8.210 nan 0.000 0.464 275 I N 7.503 128.138 120.570 0.108 0.000 2.406 275 I HA 0.124 4.319 4.170 0.041 0.000 0.293 275 I C 0.571 176.858 176.117 0.284 0.000 1.101 275 I CA 0.496 61.880 61.300 0.140 0.000 1.334 275 I CB -0.163 37.859 38.000 0.038 0.000 1.421 275 I HN 0.299 nan 8.210 nan 0.000 0.513 276 I N 6.018 126.729 120.570 0.235 0.000 2.353 276 I HA 0.705 4.900 4.170 0.041 0.000 0.293 276 I C 0.872 177.110 176.117 0.200 0.000 0.992 276 I CA -0.032 61.392 61.300 0.207 0.000 1.268 276 I CB 1.201 39.259 38.000 0.097 0.000 1.387 276 I HN 0.720 nan 8.210 nan 0.000 0.478 277 G N 4.960 113.766 108.800 0.010 0.000 2.562 277 G HA2 0.303 4.288 3.960 0.041 0.000 0.190 277 G HA3 0.303 4.288 3.960 0.041 0.000 0.190 277 G C -1.957 172.709 174.900 -0.391 0.000 1.196 277 G CA -0.347 44.670 45.100 -0.138 0.000 0.986 277 G HN 0.436 nan 8.290 nan 0.000 0.512 278 D N -0.141 119.991 120.400 -0.447 0.000 2.552 278 D HA 0.459 5.123 4.640 0.041 0.000 0.239 278 D C -0.298 175.767 176.300 -0.392 0.000 1.139 278 D CA -0.414 53.460 54.000 -0.210 0.000 0.914 278 D CB 1.695 42.500 40.800 0.008 0.000 1.461 278 D HN 0.338 nan 8.370 nan 0.000 0.462 279 N N -0.587 117.945 118.700 -0.280 0.000 2.800 279 N HA -0.188 4.577 4.740 0.041 0.000 0.250 279 N C -0.519 175.042 175.510 0.086 0.000 1.078 279 N CA 0.601 53.597 53.050 -0.090 0.000 0.804 279 N CB -1.571 36.904 38.487 -0.018 0.000 1.135 279 N HN 0.240 nan 8.380 nan 0.000 0.565 280 F N 1.099 120.990 119.950 -0.099 0.000 2.518 280 F HA 0.382 4.935 4.527 0.043 0.000 0.359 280 F C 1.261 177.014 175.800 -0.078 0.000 1.118 280 F CA -0.988 56.917 58.000 -0.159 0.000 1.287 280 F CB -0.202 38.704 39.000 -0.157 0.000 1.132 280 F HN 0.017 nan 8.300 nan 0.000 0.587 281 F N -1.423 118.573 119.950 0.076 0.000 2.598 281 F HA 0.581 5.132 4.527 0.040 0.000 0.327 281 F C -0.431 175.354 175.800 -0.024 0.000 1.057 281 F CA -1.804 56.183 58.000 -0.022 0.000 0.957 281 F CB 0.450 39.386 39.000 -0.107 0.000 1.278 281 F HN 0.310 nan 8.300 nan 0.000 0.484 282 D N 0.253 120.755 120.400 0.171 0.000 2.443 282 D HA 0.387 5.052 4.640 0.041 0.000 0.239 282 D C 1.140 177.511 176.300 0.118 0.000 1.136 282 D CA 1.929 55.982 54.000 0.089 0.000 0.879 282 D CB 0.913 41.769 40.800 0.094 0.000 1.195 282 D HN 1.089 nan 8.370 nan 0.000 0.443 283 G N 2.306 111.142 108.800 0.061 0.000 2.162 283 G HA2 -0.276 3.708 3.960 0.041 0.000 0.260 283 G HA3 -0.276 3.708 3.960 0.041 0.000 0.260 283 G C 0.215 175.179 174.900 0.107 0.000 0.976 283 G CA 0.263 45.447 45.100 0.140 0.000 0.655 283 G HN 0.571 nan 8.290 nan 0.000 0.533 284 L N 1.048 122.127 121.223 -0.240 0.000 2.410 284 L HA 0.565 4.930 4.340 0.041 0.000 0.273 284 L C 0.502 177.284 176.870 -0.147 0.000 1.144 284 L CA 0.062 54.647 54.840 -0.425 0.000 0.863 284 L CB 0.665 42.155 42.059 -0.948 0.000 1.140 284 L HN 0.346 nan 8.230 nan 0.000 0.463 285 Q N 3.280 123.080 119.800 -0.000 0.000 2.256 285 Q HA 0.508 4.872 4.340 0.041 0.000 0.254 285 Q C -1.000 174.995 176.000 -0.008 0.000 0.916 285 Q CA -0.562 55.253 55.803 0.020 0.000 0.932 285 Q CB 1.968 30.749 28.738 0.071 0.000 1.207 285 Q HN 0.538 nan 8.270 nan 0.000 0.426 286 V N 4.632 124.542 119.914 -0.006 0.000 2.427 286 V HA 0.442 4.587 4.120 0.041 0.000 0.286 286 V C -0.165 175.988 176.094 0.098 0.000 1.034 286 V CA -0.477 61.835 62.300 0.020 0.000 0.893 286 V CB 1.179 33.016 31.823 0.024 0.000 0.982 286 V HN 0.672 nan 8.190 nan 0.000 0.452 287 I N 4.431 125.068 120.570 0.113 0.000 2.465 287 I HA 0.446 4.640 4.170 0.041 0.000 0.291 287 I C -1.044 175.194 176.117 0.202 0.000 1.014 287 I CA -0.325 61.061 61.300 0.143 0.000 1.093 287 I CB 2.123 40.159 38.000 0.060 0.000 1.267 287 I HN 0.478 nan 8.210 nan 0.000 0.431 288 F N 4.809 124.747 119.950 -0.020 0.000 2.293 288 F HA 0.466 5.018 4.527 0.041 0.000 0.370 288 F C 1.072 176.891 175.800 0.032 0.000 1.090 288 F CA 0.204 58.212 58.000 0.015 0.000 1.133 288 F CB 1.143 40.155 39.000 0.021 0.000 1.360 288 F HN 0.791 nan 8.300 nan 0.000 0.489 289 G N 2.280 111.128 108.800 0.079 0.000 3.031 289 G HA2 -0.379 3.605 3.960 0.041 0.000 0.289 289 G HA3 -0.379 3.605 3.960 0.041 0.000 0.289 289 G C 0.893 175.818 174.900 0.041 0.000 1.393 289 G CA 0.412 45.546 45.100 0.057 0.000 1.010 289 G HN 0.762 nan 8.290 nan 0.000 0.579 290 T N -1.986 112.594 114.554 0.043 0.000 3.145 290 T HA 0.652 5.027 4.350 0.041 0.000 0.281 290 T C 0.582 175.299 174.700 0.029 0.000 1.003 290 T CA 1.070 63.186 62.100 0.027 0.000 0.901 290 T CB 0.247 69.123 68.868 0.013 0.000 1.112 290 T HN 0.894 nan 8.240 nan 0.000 0.535 291 M N 2.613 122.244 119.600 0.052 0.000 2.043 291 M HA 0.526 5.030 4.480 0.041 0.000 0.322 291 M C -1.433 174.888 176.300 0.036 0.000 0.962 291 M CA -1.094 54.224 55.300 0.029 0.000 0.927 291 M CB 0.664 33.273 32.600 0.015 0.000 1.466 291 M HN -0.007 nan 8.290 nan 0.000 0.412 292 L N 4.670 125.899 121.223 0.010 0.000 2.540 292 L HA 0.147 4.512 4.340 0.041 0.000 0.276 292 L C -0.013 176.823 176.870 -0.057 0.000 1.212 292 L CA 0.591 55.437 54.840 0.010 0.000 0.893 292 L CB 0.580 42.647 42.059 0.015 0.000 1.138 292 L HN 0.561 nan 8.230 nan 0.000 0.491 293 V N 3.917 123.799 119.914 -0.054 0.000 2.850 293 V HA 0.464 4.608 4.120 0.041 0.000 0.315 293 V C -0.670 175.407 176.094 -0.028 0.000 1.064 293 V CA -0.819 61.378 62.300 -0.171 0.000 0.979 293 V CB 1.577 33.225 31.823 -0.293 0.000 1.039 293 V HN 0.630 nan 8.190 nan 0.000 0.452 294 W N 3.346 124.585 121.300 -0.102 0.000 2.223 294 W HA 0.471 5.155 4.660 0.040 0.000 0.334 294 W C 0.364 176.835 176.519 -0.081 0.000 1.334 294 W CA 0.072 57.373 57.345 -0.074 0.000 1.246 294 W CB 0.417 29.837 29.460 -0.066 0.000 1.184 294 W HN 0.793 nan 8.180 nan 0.000 0.563 295 S N 1.709 117.507 115.700 0.163 0.000 2.543 295 S HA 0.480 4.975 4.470 0.041 0.000 0.271 295 S C -1.218 173.396 174.600 0.022 0.000 1.148 295 S CA -1.061 57.173 58.200 0.056 0.000 0.914 295 S CB 2.769 65.977 63.200 0.012 0.000 1.096 295 S HN 0.478 nan 8.310 nan 0.000 0.471 296 E N 1.977 122.180 120.200 0.005 0.000 2.222 296 E HA 0.364 4.738 4.350 0.041 0.000 0.267 296 E C -1.336 175.265 176.600 0.003 0.000 0.884 296 E CA -0.928 55.470 56.400 -0.003 0.000 0.764 296 E CB 1.469 31.163 29.700 -0.009 0.000 1.169 296 E HN 0.703 nan 8.360 nan 0.000 0.413 297 L N 7.021 128.247 121.223 0.005 0.000 2.281 297 L HA 0.259 4.624 4.340 0.041 0.000 0.285 297 L C 0.318 177.212 176.870 0.040 0.000 1.074 297 L CA 0.294 55.149 54.840 0.024 0.000 0.817 297 L CB 0.526 42.596 42.059 0.018 0.000 1.168 297 L HN 0.846 nan 8.230 nan 0.000 0.434 298 I N 3.390 123.997 120.570 0.062 0.000 2.556 298 I HA -0.004 4.191 4.170 0.041 0.000 0.251 298 I C 0.920 177.065 176.117 0.047 0.000 1.105 298 I CA 0.868 62.199 61.300 0.052 0.000 1.436 298 I CB 0.273 38.308 38.000 0.059 0.000 1.139 298 I HN 0.756 nan 8.210 nan 0.000 0.438 299 T N -3.698 110.892 114.554 0.060 0.000 2.762 299 T HA 0.320 4.694 4.350 0.041 0.000 0.301 299 T C -2.492 172.194 174.700 -0.024 0.000 1.299 299 T CA -1.326 60.783 62.100 0.015 0.000 1.005 299 T CB 1.440 70.318 68.868 0.017 0.000 1.377 299 T HN -0.341 nan 8.240 nan 0.000 0.504 300 P HA -0.051 nan 4.420 nan 0.000 0.220 300 P C 0.658 177.569 177.300 -0.649 0.000 1.144 300 P CA 1.189 64.075 63.100 -0.356 0.000 0.800 300 P CB -0.114 31.254 31.700 -0.553 0.000 0.772 301 H N -1.981 116.932 119.070 -0.263 0.000 2.486 301 H HA 0.651 5.232 4.556 0.042 0.000 0.284 301 H C 0.139 175.327 175.328 -0.232 0.000 1.103 301 H CA -0.227 55.555 56.048 -0.442 0.000 1.089 301 H CB 0.474 30.095 29.762 -0.235 0.000 1.603 301 H HN -0.026 nan 8.280 nan 0.000 0.557 302 A N 1.157 124.074 122.820 0.162 0.000 2.511 302 A HA 0.460 4.805 4.320 0.041 0.000 0.292 302 A C -0.960 176.857 177.584 0.388 0.000 1.045 302 A CA -0.529 51.713 52.037 0.341 0.000 0.870 302 A CB 0.477 19.576 19.000 0.166 0.000 1.361 302 A HN 0.152 nan 8.150 nan 0.000 0.396 303 I N 1.584 122.342 120.570 0.313 0.000 2.525 303 I HA 0.602 4.796 4.170 0.041 0.000 0.301 303 I C 0.515 176.667 176.117 0.058 0.000 0.992 303 I CA -0.657 60.681 61.300 0.064 0.000 1.162 303 I CB 1.925 39.819 38.000 -0.176 0.000 1.332 303 I HN 0.751 nan 8.210 nan 0.000 0.458 304 R N 4.404 124.923 120.500 0.032 0.000 2.604 304 R HA 0.840 5.205 4.340 0.041 0.000 0.287 304 R C -1.411 174.896 176.300 0.011 0.000 0.970 304 R CA -0.559 55.557 56.100 0.028 0.000 0.946 304 R CB 1.864 32.181 30.300 0.029 0.000 1.127 304 R HN 0.549 nan 8.270 nan 0.000 0.473 305 V N -0.359 119.555 119.914 -0.001 0.000 3.147 305 V HA 0.457 4.602 4.120 0.041 0.000 0.306 305 V C -1.479 174.584 176.094 -0.052 0.000 1.209 305 V CA -1.029 61.253 62.300 -0.029 0.000 1.023 305 V CB 1.933 33.703 31.823 -0.087 0.000 1.059 305 V HN 0.804 nan 8.190 nan 0.000 0.435 306 Q N 2.372 122.147 119.800 -0.040 0.000 2.348 306 Q HA 0.417 4.781 4.340 0.041 0.000 0.265 306 Q C -0.158 175.708 176.000 -0.223 0.000 0.998 306 Q CA -0.253 55.524 55.803 -0.044 0.000 0.831 306 Q CB 1.796 30.618 28.738 0.140 0.000 1.251 306 Q HN 1.161 nan 8.270 nan 0.000 0.456 307 T N 2.870 117.238 114.554 -0.310 0.000 2.867 307 T HA 0.271 4.645 4.350 0.041 0.000 0.297 307 T C -2.199 172.361 174.700 -0.234 0.000 0.989 307 T CA -1.069 60.745 62.100 -0.476 0.000 1.159 307 T CB 0.457 69.109 68.868 -0.361 0.000 0.928 307 T HN 0.383 nan 8.240 nan 0.000 0.538 308 P HA 0.350 nan 4.420 nan 0.000 0.274 308 P C -2.677 174.611 177.300 -0.021 0.000 1.256 308 P CA -1.798 61.194 63.100 -0.180 0.000 0.795 308 P CB -0.539 31.027 31.700 -0.224 0.000 1.038 309 P HA 0.406 nan 4.420 nan 0.000 0.276 309 P C -0.652 176.508 177.300 -0.233 0.000 1.261 309 P CA -0.244 62.825 63.100 -0.050 0.000 0.800 309 P CB 0.563 32.256 31.700 -0.013 0.000 1.066 310 R N 0.411 120.671 120.500 -0.401 0.000 2.510 310 R HA 0.213 4.578 4.340 0.041 0.000 0.287 310 R C 1.272 177.411 176.300 -0.268 0.000 1.084 310 R CA -0.420 55.388 56.100 -0.487 0.000 0.934 310 R CB 0.571 30.267 30.300 -1.007 0.000 1.201 310 R HN 0.652 nan 8.270 nan 0.000 0.431 311 H N 4.122 123.107 119.070 -0.142 0.000 2.529 311 H HA 0.116 4.697 4.556 0.041 0.000 0.277 311 H C 0.239 175.537 175.328 -0.051 0.000 0.999 311 H CA 0.343 56.348 56.048 -0.073 0.000 1.256 311 H CB 0.319 30.052 29.762 -0.048 0.000 1.402 311 H HN 0.346 nan 8.280 nan 0.000 0.566 312 I N 4.484 124.854 120.570 -0.333 0.000 2.291 312 I HA 0.197 4.391 4.170 0.041 0.000 0.290 312 I C -2.171 173.893 176.117 -0.089 0.000 1.050 312 I CA -2.097 59.096 61.300 -0.178 0.000 1.245 312 I CB 1.332 39.192 38.000 -0.234 0.000 1.405 312 I HN -0.037 nan 8.210 nan 0.000 0.478 313 P HA 0.374 nan 4.420 nan 0.000 0.271 313 P C 0.267 177.605 177.300 0.063 0.000 1.233 313 P CA 0.192 63.330 63.100 0.064 0.000 0.789 313 P CB 0.810 32.556 31.700 0.075 0.000 0.951 314 G N -1.077 107.783 108.800 0.100 0.000 2.316 314 G HA2 0.029 4.014 3.960 0.041 0.000 0.349 314 G HA3 0.029 4.014 3.960 0.041 0.000 0.349 314 G C -1.536 173.424 174.900 0.101 0.000 1.274 314 G CA -0.687 44.456 45.100 0.071 0.000 1.018 314 G HN 0.443 nan 8.290 nan 0.000 0.486 315 V N 0.758 120.708 119.914 0.060 0.000 2.348 315 V HA 0.520 4.665 4.120 0.041 0.000 0.270 315 V C 0.619 176.761 176.094 0.079 0.000 1.037 315 V CA -0.511 61.817 62.300 0.047 0.000 0.872 315 V CB 0.926 32.753 31.823 0.007 0.000 1.002 315 V HN 0.754 nan 8.190 nan 0.000 0.464 316 V N 4.428 124.420 119.914 0.131 0.000 2.532 316 V HA 0.348 4.493 4.120 0.041 0.000 0.295 316 V C 0.242 176.327 176.094 -0.016 0.000 1.041 316 V CA -0.690 61.679 62.300 0.116 0.000 0.926 316 V CB 1.833 33.830 31.823 0.289 0.000 0.992 316 V HN 0.936 nan 8.190 nan 0.000 0.457 317 E N 3.011 123.182 120.200 -0.047 0.000 2.130 317 E HA 0.401 4.776 4.350 0.041 0.000 0.284 317 E C -1.175 175.311 176.600 -0.189 0.000 1.018 317 E CA -0.422 55.925 56.400 -0.089 0.000 0.817 317 E CB 1.368 31.044 29.700 -0.039 0.000 1.078 317 E HN 0.512 nan 8.360 nan 0.000 0.396 318 V N 5.286 125.032 119.914 -0.280 0.000 2.406 318 V HA 0.289 4.434 4.120 0.041 0.000 0.272 318 V C 0.365 176.364 176.094 -0.158 0.000 1.043 318 V CA -0.254 61.813 62.300 -0.388 0.000 0.915 318 V CB 0.973 32.443 31.823 -0.590 0.000 0.988 318 V HN 0.858 nan 8.190 nan 0.000 0.466 319 T N 3.308 117.807 114.554 -0.093 0.000 2.907 319 T HA 0.843 5.217 4.350 0.041 0.000 0.290 319 T C -0.833 173.873 174.700 0.010 0.000 1.066 319 T CA -0.895 61.196 62.100 -0.015 0.000 1.012 319 T CB 1.857 70.725 68.868 0.001 0.000 1.184 319 T HN 0.277 nan 8.240 nan 0.000 0.522 320 L N 0.790 122.053 121.223 0.065 0.000 2.381 320 L HA 0.787 5.151 4.340 0.041 0.000 0.268 320 L C -0.414 176.546 176.870 0.150 0.000 0.997 320 L CA -0.733 54.165 54.840 0.097 0.000 0.818 320 L CB 2.406 44.533 42.059 0.113 0.000 1.310 320 L HN 0.786 nan 8.230 nan 0.000 0.416 321 S N 0.616 116.391 115.700 0.124 0.000 2.556 321 S HA 0.628 5.122 4.470 0.041 0.000 0.271 321 S C -1.941 172.798 174.600 0.232 0.000 1.135 321 S CA -0.562 57.668 58.200 0.049 0.000 0.858 321 S CB 2.236 65.429 63.200 -0.012 0.000 1.114 321 S HN 0.418 nan 8.310 nan 0.000 0.468 322 Y N 2.094 122.423 120.300 0.049 0.000 2.332 322 Y HA 0.472 5.047 4.550 0.042 0.000 0.325 322 Y C 0.337 176.284 175.900 0.080 0.000 1.054 322 Y CA -0.686 57.524 58.100 0.183 0.000 1.119 322 Y CB 0.430 39.188 38.460 0.497 0.000 1.168 322 Y HN 0.908 nan 8.280 nan 0.000 0.439 323 K N 1.361 121.520 120.400 -0.402 0.000 6.935 323 K HA -0.309 4.036 4.320 0.041 0.000 0.336 323 K C 1.080 177.584 176.600 -0.159 0.000 0.625 323 K CA 2.337 58.420 56.287 -0.340 0.000 1.145 323 K CB -1.615 30.638 32.500 -0.411 0.000 0.792 323 K HN 0.594 nan 8.250 nan 0.000 0.936 324 S N 0.669 116.291 115.700 -0.131 0.000 2.510 324 S HA 0.086 4.580 4.470 0.041 0.000 0.230 324 S C -0.172 174.354 174.600 -0.124 0.000 1.066 324 S CA 0.075 58.217 58.200 -0.097 0.000 0.941 324 S CB 0.138 63.294 63.200 -0.074 0.000 0.829 324 S HN 0.229 nan 8.310 nan 0.000 0.530 325 K N 2.418 122.734 120.400 -0.140 0.000 2.473 325 K HA -0.013 4.332 4.320 0.041 0.000 0.277 325 K C -0.075 176.215 176.600 -0.518 0.000 1.052 325 K CA 0.423 56.540 56.287 -0.283 0.000 1.114 325 K CB 0.145 32.505 32.500 -0.232 0.000 0.869 325 K HN 0.266 nan 8.250 nan 0.000 0.481 326 Q N 2.589 122.090 119.800 -0.497 0.000 2.266 326 Q HA 0.473 4.838 4.340 0.041 0.000 0.261 326 Q C -1.344 174.328 176.000 -0.547 0.000 0.985 326 Q CA -0.602 54.937 55.803 -0.440 0.000 0.873 326 Q CB 0.803 29.437 28.738 -0.173 0.000 1.306 326 Q HN 0.341 nan 8.270 nan 0.000 0.447 327 F N 0.237 120.227 119.950 0.066 0.000 2.593 327 F HA 0.387 4.939 4.527 0.043 0.000 0.320 327 F C 0.134 175.961 175.800 0.045 0.000 1.060 327 F CA -1.145 56.895 58.000 0.067 0.000 0.940 327 F CB 1.640 40.693 39.000 0.088 0.000 1.268 327 F HN 0.758 nan 8.300 nan 0.000 0.475 328 C N 0.940 120.398 119.300 0.264 0.000 4.456 328 C HA -0.193 4.291 4.460 0.041 0.000 0.288 328 C C 1.942 176.988 174.990 0.093 0.000 1.374 328 C CA 0.269 59.380 59.018 0.154 0.000 1.956 328 C CB -2.341 25.484 27.740 0.142 0.000 1.255 328 C HN 0.975 nan 8.230 nan 0.000 0.788 329 K N 0.472 120.921 120.400 0.082 0.000 2.525 329 K HA 0.105 4.450 4.320 0.041 0.000 0.192 329 K C 1.738 178.364 176.600 0.044 0.000 1.029 329 K CA 1.135 57.449 56.287 0.046 0.000 1.029 329 K CB -0.077 32.442 32.500 0.032 0.000 0.814 329 K HN 0.765 nan 8.250 nan 0.000 0.503 330 G N -1.052 107.782 108.800 0.057 0.000 2.768 330 G HA2 -0.069 3.916 3.960 0.041 0.000 0.201 330 G HA3 -0.069 3.916 3.960 0.041 0.000 0.201 330 G C 0.478 175.409 174.900 0.050 0.000 1.089 330 G CA 0.051 45.181 45.100 0.052 0.000 0.787 330 G HN 0.250 nan 8.290 nan 0.000 0.547 331 T N 3.149 117.737 114.554 0.057 0.000 3.375 331 T HA 0.552 4.927 4.350 0.041 0.000 0.363 331 T C -2.552 172.177 174.700 0.048 0.000 1.837 331 T CA -1.671 60.460 62.100 0.051 0.000 1.445 331 T CB 0.891 69.792 68.868 0.056 0.000 1.089 331 T HN 0.078 nan 8.240 nan 0.000 0.722 332 P HA 0.512 nan 4.420 nan 0.000 0.280 332 P C 0.444 177.747 177.300 0.005 0.000 1.272 332 P CA -0.293 62.817 63.100 0.017 0.000 0.819 332 P CB 0.843 32.542 31.700 -0.000 0.000 1.122 333 G N 0.637 109.426 108.800 -0.018 0.000 2.562 333 G HA2 0.499 4.483 3.960 0.041 0.000 0.275 333 G HA3 0.499 4.483 3.960 0.041 0.000 0.275 333 G C -0.733 174.134 174.900 -0.056 0.000 1.196 333 G CA -0.504 44.579 45.100 -0.028 0.000 0.908 333 G HN 0.388 nan 8.290 nan 0.000 0.524 334 R N -0.800 119.680 120.500 -0.034 0.000 2.514 334 R HA 0.366 4.731 4.340 0.041 0.000 0.296 334 R C -1.562 174.747 176.300 0.015 0.000 1.012 334 R CA -0.524 55.555 56.100 -0.034 0.000 0.897 334 R CB 1.688 31.971 30.300 -0.029 0.000 1.184 334 R HN 0.403 nan 8.270 nan 0.000 0.440 335 F N 3.976 123.801 119.950 -0.208 0.000 2.421 335 F HA 0.552 5.104 4.527 0.040 0.000 0.337 335 F C -0.352 175.346 175.800 -0.170 0.000 1.105 335 F CA -1.095 56.786 58.000 -0.199 0.000 1.049 335 F CB 0.926 39.799 39.000 -0.212 0.000 1.139 335 F HN 0.342 nan 8.300 nan 0.000 0.479 336 I N 6.570 126.733 120.570 -0.679 0.000 2.330 336 I HA 0.160 4.354 4.170 0.041 0.000 0.289 336 I C -1.143 174.614 176.117 -0.600 0.000 1.001 336 I CA -0.794 60.237 61.300 -0.450 0.000 1.193 336 I CB 0.854 38.654 38.000 -0.333 0.000 1.345 336 I HN 0.452 nan 8.210 nan 0.000 0.461 337 Y N 4.373 124.573 120.300 -0.166 0.000 2.313 337 Y HA 0.326 4.901 4.550 0.041 0.000 0.332 337 Y C 0.698 176.568 175.900 -0.051 0.000 1.071 337 Y CA -0.086 57.975 58.100 -0.066 0.000 1.169 337 Y CB 1.618 40.121 38.460 0.072 0.000 1.192 337 Y HN 0.433 nan 8.280 nan 0.000 0.487 338 T N 1.998 116.634 114.554 0.136 0.000 2.885 338 T HA 0.542 4.917 4.350 0.041 0.000 0.285 338 T C 0.733 175.613 174.700 0.299 0.000 1.019 338 T CA -0.337 61.854 62.100 0.151 0.000 1.010 338 T CB 1.855 70.755 68.868 0.052 0.000 1.022 338 T HN 0.750 nan 8.240 nan 0.000 0.466 339 A N 1.751 124.719 122.820 0.247 0.000 1.887 339 A HA 0.363 4.708 4.320 0.041 0.000 0.212 339 A C 1.722 179.429 177.584 0.204 0.000 1.198 339 A CA 1.630 53.793 52.037 0.209 0.000 0.628 339 A CB -0.751 18.324 19.000 0.125 0.000 0.847 339 A HN 1.606 nan 8.150 nan 0.000 0.449 340 L N -3.990 117.350 121.223 0.195 0.000 3.211 340 L HA -0.209 4.155 4.340 0.041 0.000 0.417 340 L C 0.295 177.150 176.870 -0.024 0.000 0.707 340 L CA 2.156 57.024 54.840 0.046 0.000 2.938 340 L CB -2.899 39.030 42.059 -0.217 0.000 0.825 340 L HN 0.734 nan 8.230 nan 0.000 0.704 341 N N 0.000 118.702 118.700 0.003 0.000 1.763 341 N HA 0.000 4.765 4.740 0.041 0.000 0.220 341 N CA 0.000 53.041 53.050 -0.014 0.000 0.885 341 N CB 0.000 38.488 38.487 0.001 0.000 1.341 341 N HN 0.000 nan 8.380 nan 0.000 0.667