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 3myw_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcAAN SVPYQVSLNX XSGSHFcGGS LINSQWVVSA AHcYKSRIQV DATA SEQUENCE RLXGEHNIDV LEGNEQFINA AKIITHPNFN GNTLDNDIML IKLSSPATLN DATA SEQUENCE SRVATVSLPR XScAAXAGTE cLISGWGNTK SSGSSYPSLL QcLKAPVLSD DATA SEQUENCE SScKSAYPGQ ITGNMIcVFL EGKDScQGDS GGPVVcNGQX XXXLQGIVSW DATA SEQUENCE GYXGcQKNKP GVYTKVcNYV NWIQQTIAAN 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.112 176.117 -0.009 0.000 1.063 16 I CA 0.000 61.296 61.300 -0.007 0.000 1.566 16 I CB 0.000 37.968 38.000 -0.053 0.000 1.214 17 V N 4.449 124.372 119.914 0.015 0.000 2.406 17 V HA 0.558 4.678 4.120 -0.000 0.000 0.272 17 V C 1.164 177.269 176.094 0.018 0.000 1.043 17 V CA 0.606 62.910 62.300 0.007 0.000 0.915 17 V CB 0.997 32.831 31.823 0.018 0.000 0.988 17 V HN 1.135 nan 8.190 nan 0.000 0.466 18 G N 3.732 112.534 108.800 0.002 0.000 2.246 18 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.273 18 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.273 18 G C 0.370 175.284 174.900 0.023 0.000 1.055 18 G CA 0.141 45.245 45.100 0.006 0.000 0.851 18 G HN 1.300 nan 8.290 nan 0.000 0.500 19 G N -1.003 107.805 108.800 0.013 0.000 2.938 19 G HA2 0.894 4.854 3.960 -0.000 0.000 0.258 19 G HA3 0.894 4.854 3.960 -0.000 0.000 0.258 19 G C -0.298 174.636 174.900 0.057 0.000 1.356 19 G CA -0.585 44.525 45.100 0.017 0.000 1.052 19 G HN 1.092 nan 8.290 nan 0.000 0.550 20 Y N -2.302 117.984 120.300 -0.023 0.000 2.528 20 Y HA 0.696 5.246 4.550 -0.000 0.000 0.335 20 Y C 0.300 176.174 175.900 -0.044 0.000 1.093 20 Y CA -1.291 56.792 58.100 -0.028 0.000 1.134 20 Y CB 0.669 39.118 38.460 -0.018 0.000 1.253 20 Y HN 0.374 nan 8.280 nan 0.000 0.478 21 T N 1.267 115.881 114.554 0.100 0.000 2.867 21 T HA -0.015 4.335 4.350 -0.000 0.000 0.297 21 T C 0.807 175.557 174.700 0.084 0.000 0.989 21 T CA -0.274 61.831 62.100 0.008 0.000 1.159 21 T CB 0.365 69.254 68.868 0.035 0.000 0.928 21 T HN 0.937 nan 8.240 nan 0.000 0.538 22 c N 2.811 121.368 118.600 -0.071 0.000 2.419 22 c HA 0.330 4.900 4.570 -0.000 0.000 0.281 22 c C 1.610 175.812 174.090 0.187 0.000 1.336 22 c CA 0.476 56.807 56.329 0.003 0.000 1.770 22 c CB -1.886 40.567 42.510 -0.096 0.000 1.929 22 c HN 1.227 nan 8.230 nan 0.000 0.509 23 A N -0.711 122.251 122.820 0.236 0.000 2.435 23 A HA 0.308 4.628 4.320 -0.000 0.000 0.686 23 A C 0.130 177.796 177.584 0.138 0.000 0.138 23 A CA -0.245 51.919 52.037 0.211 0.000 0.024 23 A CB -1.379 17.699 19.000 0.130 0.000 3.974 23 A HN 1.885 nan 8.150 nan 0.000 0.548 24 A N 2.666 125.472 122.820 -0.023 0.000 2.565 24 A HA 0.435 4.755 4.320 -0.000 0.000 0.237 24 A C 1.218 178.683 177.584 -0.199 0.000 1.053 24 A CA 0.906 52.752 52.037 -0.317 0.000 0.755 24 A CB -0.349 18.536 19.000 -0.191 0.000 0.980 24 A HN 2.269 nan 8.150 nan 0.000 0.506 25 N N 0.708 119.250 118.700 -0.264 0.000 2.708 25 N HA -0.185 4.554 4.740 -0.000 0.000 0.249 25 N C 0.931 176.396 175.510 -0.075 0.000 1.097 25 N CA 1.354 54.325 53.050 -0.132 0.000 0.710 25 N CB -1.296 37.140 38.487 -0.086 0.000 1.032 25 N HN 0.786 nan 8.380 nan 0.000 0.551 26 S N -1.036 114.627 115.700 -0.062 0.000 2.441 26 S HA 0.139 4.609 4.470 -0.000 0.000 0.224 26 S C 0.763 175.312 174.600 -0.084 0.000 1.043 26 S CA 0.617 58.804 58.200 -0.022 0.000 0.948 26 S CB 0.540 63.760 63.200 0.034 0.000 0.810 26 S HN 0.122 nan 8.310 nan 0.000 0.504 27 V N 4.123 123.932 119.914 -0.174 0.000 2.326 27 V HA 0.364 4.484 4.120 -0.000 0.000 0.254 27 V C -1.822 173.934 176.094 -0.563 0.000 1.022 27 V CA -1.128 60.903 62.300 -0.448 0.000 1.074 27 V CB 0.925 32.519 31.823 -0.382 0.000 1.305 27 V HN 0.374 nan 8.190 nan 0.000 0.506 28 P HA -0.119 nan 4.420 nan 0.000 0.226 28 P C 1.007 178.225 177.300 -0.137 0.000 1.153 28 P CA 1.081 64.072 63.100 -0.183 0.000 0.777 28 P CB 0.092 31.764 31.700 -0.047 0.000 0.794 29 Y N -1.368 118.961 120.300 0.049 0.000 2.511 29 Y HA 0.354 4.904 4.550 -0.000 0.000 0.279 29 Y C 1.236 177.178 175.900 0.069 0.000 1.157 29 Y CA -1.108 57.026 58.100 0.055 0.000 1.300 29 Y CB -1.453 37.033 38.460 0.043 0.000 1.052 29 Y HN -0.148 nan 8.280 nan 0.000 0.529 30 Q N 1.969 121.669 119.800 -0.167 0.000 2.300 30 Q HA 0.371 4.711 4.340 -0.000 0.000 0.280 30 Q C -1.124 174.973 176.000 0.163 0.000 1.033 30 Q CA 0.047 55.858 55.803 0.013 0.000 0.903 30 Q CB 0.906 29.556 28.738 -0.147 0.000 1.195 30 Q HN 0.252 nan 8.270 nan 0.000 0.386 31 V N 3.202 123.248 119.914 0.220 0.000 2.914 31 V HA 0.608 4.728 4.120 -0.000 0.000 0.314 31 V C -0.878 175.379 176.094 0.272 0.000 1.084 31 V CA -0.636 61.786 62.300 0.204 0.000 0.963 31 V CB 2.366 34.266 31.823 0.128 0.000 1.025 31 V HN 0.838 nan 8.190 nan 0.000 0.432 32 S N 4.463 120.251 115.700 0.148 0.000 2.478 32 S HA 0.679 5.149 4.470 -0.000 0.000 0.312 32 S C -0.963 173.518 174.600 -0.199 0.000 1.094 32 S CA -0.622 57.610 58.200 0.054 0.000 1.081 32 S CB 0.638 63.723 63.200 -0.192 0.000 1.007 32 S HN 0.536 nan 8.310 nan 0.000 0.475 33 L N 5.176 126.122 121.223 -0.462 0.000 2.276 33 L HA 0.530 4.870 4.340 -0.000 0.000 0.286 33 L C 0.661 177.060 176.870 -0.784 0.000 1.061 33 L CA -0.697 53.757 54.840 -0.644 0.000 0.807 33 L CB 0.832 42.347 42.059 -0.906 0.000 1.177 33 L HN 0.656 nan 8.230 nan 0.000 0.429 38 G N 1.383 110.171 108.800 -0.020 0.000 2.792 38 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.201 38 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.201 38 G C 0.078 174.959 174.900 -0.033 0.000 1.322 38 G CA 0.430 45.511 45.100 -0.031 0.000 0.910 38 G HN 2.089 nan 8.290 nan 0.000 0.535 39 S N -0.964 114.735 115.700 -0.001 0.000 2.625 39 S HA 0.576 5.046 4.470 -0.000 0.000 0.271 39 S C -0.707 173.915 174.600 0.037 0.000 1.161 39 S CA 0.043 58.237 58.200 -0.010 0.000 0.820 39 S CB 1.814 65.006 63.200 -0.014 0.000 1.137 39 S HN 1.369 nan 8.310 nan 0.000 0.470 40 H N 0.915 119.913 119.070 -0.120 0.000 3.157 40 H HA 0.218 4.774 4.556 -0.000 0.000 0.299 40 H C 0.370 175.679 175.328 -0.031 0.000 0.961 40 H CA 0.867 56.813 56.048 -0.169 0.000 1.428 40 H CB -0.017 29.611 29.762 -0.224 0.000 1.459 40 H HN 0.625 nan 8.280 nan 0.000 0.566 41 F N 1.135 120.793 119.950 -0.487 0.000 2.784 41 F HA 0.427 4.954 4.527 -0.000 0.000 0.323 41 F C -0.216 175.390 175.800 -0.323 0.000 1.085 41 F CA -0.688 57.139 58.000 -0.289 0.000 1.196 41 F CB -0.083 38.817 39.000 -0.167 0.000 1.053 41 F HN 0.443 nan 8.300 nan 0.000 0.578 42 c N -0.035 117.924 118.600 -1.067 0.000 3.284 42 c HA 0.805 5.375 4.570 -0.000 0.000 0.348 42 c C 0.471 174.247 174.090 -0.523 0.000 1.448 42 c CA -0.406 55.591 56.329 -0.554 0.000 1.223 42 c CB 1.253 43.536 42.510 -0.378 0.000 1.588 42 c HN 0.689 nan 8.230 nan 0.000 0.451 43 G N -0.706 108.039 108.800 -0.092 0.000 3.108 43 G HA2 0.890 4.850 3.960 -0.000 0.000 0.268 43 G HA3 0.890 4.850 3.960 -0.000 0.000 0.268 43 G C -0.556 174.362 174.900 0.031 0.000 1.361 43 G CA 0.062 45.218 45.100 0.092 0.000 1.047 43 G HN 1.563 nan 8.290 nan 0.000 0.540 44 G N -1.719 107.139 108.800 0.097 0.000 2.495 44 G HA2 0.531 4.491 3.960 -0.000 0.000 0.294 44 G HA3 0.531 4.491 3.960 -0.000 0.000 0.294 44 G C -1.386 173.599 174.900 0.142 0.000 1.397 44 G CA -0.222 44.931 45.100 0.087 0.000 0.790 44 G HN 0.958 nan 8.290 nan 0.000 0.486 45 S N -0.714 115.073 115.700 0.145 0.000 2.500 45 S HA 0.570 5.040 4.470 -0.000 0.000 0.301 45 S C -0.690 174.012 174.600 0.170 0.000 1.092 45 S CA -0.509 57.809 58.200 0.197 0.000 1.030 45 S CB 1.778 65.071 63.200 0.155 0.000 1.031 45 S HN 0.750 nan 8.310 nan 0.000 0.483 46 L N 4.300 125.643 121.223 0.201 0.000 2.369 46 L HA 0.411 4.751 4.340 -0.000 0.000 0.279 46 L C 0.526 177.480 176.870 0.140 0.000 1.108 46 L CA 0.243 55.179 54.840 0.160 0.000 0.852 46 L CB 0.023 42.176 42.059 0.156 0.000 1.169 46 L HN 0.805 nan 8.230 nan 0.000 0.452 47 I N 1.818 122.463 120.570 0.126 0.000 4.035 47 I HA 0.323 4.493 4.170 -0.000 0.000 0.321 47 I C 0.400 176.571 176.117 0.091 0.000 1.289 47 I CA -0.131 61.223 61.300 0.090 0.000 1.236 47 I CB -0.356 37.687 38.000 0.073 0.000 1.076 47 I HN 0.723 nan 8.210 nan 0.000 0.418 48 N N 0.053 118.829 118.700 0.125 0.000 3.179 48 N HA 0.101 4.841 4.740 -0.000 0.000 0.250 48 N C 0.230 175.811 175.510 0.118 0.000 1.507 48 N CA 0.022 53.142 53.050 0.116 0.000 0.883 48 N CB 0.965 39.530 38.487 0.129 0.000 1.435 48 N HN -0.071 nan 8.380 nan 0.000 0.532 49 S N -1.092 114.664 115.700 0.094 0.000 2.447 49 S HA -0.169 4.301 4.470 -0.000 0.000 0.233 49 S C 1.273 175.900 174.600 0.045 0.000 1.006 49 S CA 1.052 59.291 58.200 0.065 0.000 0.957 49 S CB -0.313 62.916 63.200 0.048 0.000 0.773 49 S HN 0.661 nan 8.310 nan 0.000 0.507 50 Q N -1.166 118.671 119.800 0.061 0.000 2.246 50 Q HA 0.302 4.642 4.340 -0.000 0.000 0.222 50 Q C -1.211 174.672 176.000 -0.195 0.000 0.851 50 Q CA -0.272 55.487 55.803 -0.074 0.000 0.945 50 Q CB 0.639 29.314 28.738 -0.105 0.000 1.122 50 Q HN 0.641 nan 8.270 nan 0.000 0.508 51 W N 0.040 121.343 121.300 0.006 0.000 2.781 51 W HA 0.504 5.164 4.660 -0.000 0.000 0.333 51 W C -1.020 175.507 176.519 0.015 0.000 1.047 51 W CA -0.653 56.693 57.345 0.001 0.000 1.236 51 W CB 1.491 30.939 29.460 -0.020 0.000 1.394 51 W HN -0.333 nan 8.180 nan 0.000 0.466 52 V N 4.278 124.329 119.914 0.230 0.000 2.483 52 V HA 0.492 4.612 4.120 -0.000 0.000 0.295 52 V C -0.549 175.652 176.094 0.177 0.000 1.035 52 V CA -1.121 61.277 62.300 0.163 0.000 0.896 52 V CB 1.614 33.493 31.823 0.094 0.000 0.986 52 V HN 0.311 nan 8.190 nan 0.000 0.447 53 V N 4.359 124.357 119.914 0.140 0.000 2.435 53 V HA 0.806 4.926 4.120 -0.000 0.000 0.290 53 V C 0.036 176.183 176.094 0.089 0.000 1.030 53 V CA 0.589 62.964 62.300 0.125 0.000 0.881 53 V CB 1.722 33.612 31.823 0.111 0.000 0.983 53 V HN 1.037 nan 8.190 nan 0.000 0.445 54 S N 4.630 120.369 115.700 0.065 0.000 3.132 54 S HA 0.916 5.386 4.470 -0.000 0.000 0.322 54 S C -0.463 174.115 174.600 -0.038 0.000 1.124 54 S CA -0.020 58.187 58.200 0.013 0.000 0.906 54 S CB 1.620 64.813 63.200 -0.011 0.000 1.349 54 S HN 1.496 nan 8.310 nan 0.000 0.686 55 A N 0.333 123.072 122.820 -0.135 0.000 2.330 55 A HA 0.787 5.107 4.320 -0.000 0.000 0.327 55 A C 0.922 178.293 177.584 -0.355 0.000 1.155 55 A CA 0.043 51.929 52.037 -0.253 0.000 0.803 55 A CB 0.877 19.638 19.000 -0.399 0.000 1.208 55 A HN 1.265 nan 8.150 nan 0.000 0.477 56 A N 1.192 123.743 122.820 -0.449 0.000 1.978 56 A HA -0.176 4.144 4.320 -0.000 0.000 0.220 56 A C 1.652 178.846 177.584 -0.651 0.000 1.170 56 A CA 1.838 53.474 52.037 -0.668 0.000 0.636 56 A CB -1.032 17.194 19.000 -1.290 0.000 0.810 56 A HN 1.081 nan 8.150 nan 0.000 0.448 57 H N -2.715 116.079 119.070 -0.460 0.000 2.563 57 H HA 0.040 4.596 4.556 -0.000 0.000 0.272 57 H C 1.103 176.462 175.328 0.051 0.000 1.005 57 H CA 0.993 56.996 56.048 -0.074 0.000 1.171 57 H CB -0.551 29.277 29.762 0.111 0.000 1.351 57 H HN 0.399 nan 8.280 nan 0.000 0.602 58 c N 1.007 119.528 118.600 -0.131 0.000 2.754 58 c HA 0.099 4.669 4.570 -0.000 0.000 0.276 58 c C 0.677 174.884 174.090 0.195 0.000 1.264 58 c CA -0.684 55.701 56.329 0.093 0.000 1.700 58 c CB -2.129 40.379 42.510 -0.004 0.000 1.885 58 c HN 0.552 nan 8.230 nan 0.000 0.607 59 Y N 3.383 123.686 120.300 0.005 0.000 2.620 59 Y HA 0.272 4.822 4.550 -0.000 0.000 0.330 59 Y C 0.379 176.255 175.900 -0.040 0.000 1.186 59 Y CA 0.950 59.051 58.100 0.001 0.000 1.467 59 Y CB 0.243 38.690 38.460 -0.021 0.000 1.262 59 Y HN 0.169 nan 8.280 nan 0.000 0.550 60 K N 3.881 123.908 120.400 -0.620 0.000 2.482 60 K HA 0.345 4.665 4.320 -0.000 0.000 0.257 60 K C -0.914 175.203 176.600 -0.805 0.000 0.969 60 K CA -0.848 55.098 56.287 -0.568 0.000 0.842 60 K CB 1.745 33.966 32.500 -0.465 0.000 1.359 60 K HN 0.697 nan 8.250 nan 0.000 0.441 61 S N 0.901 116.316 115.700 -0.474 0.000 2.580 61 S HA 0.441 4.911 4.470 -0.000 0.000 0.274 61 S C -0.343 174.125 174.600 -0.219 0.000 1.329 61 S CA -0.750 57.272 58.200 -0.297 0.000 1.036 61 S CB 0.382 63.518 63.200 -0.107 0.000 0.919 61 S HN 0.575 nan 8.310 nan 0.000 0.515 62 R N -0.003 120.405 120.500 -0.152 0.000 1.827 62 R HA -0.098 4.242 4.340 -0.000 0.000 0.385 62 R C -1.284 174.962 176.300 -0.090 0.000 1.215 62 R CA 0.504 56.541 56.100 -0.105 0.000 0.985 62 R CB -1.883 28.361 30.300 -0.093 0.000 2.989 62 R HN 0.761 nan 8.270 nan 0.000 0.489 63 I N 1.854 122.397 120.570 -0.045 0.000 2.686 63 I HA 0.252 4.422 4.170 -0.000 0.000 0.295 63 I C -0.248 175.862 176.117 -0.012 0.000 1.114 63 I CA -0.764 60.556 61.300 0.032 0.000 1.038 63 I CB 2.341 40.375 38.000 0.057 0.000 1.238 63 I HN 0.441 nan 8.210 nan 0.000 0.420 64 Q N 4.835 124.620 119.800 -0.025 0.000 2.322 64 Q HA 0.533 4.873 4.340 -0.000 0.000 0.265 64 Q C -1.649 174.289 176.000 -0.105 0.000 0.985 64 Q CA -0.669 55.093 55.803 -0.068 0.000 0.849 64 Q CB 2.278 30.954 28.738 -0.102 0.000 1.274 64 Q HN 0.504 nan 8.270 nan 0.000 0.449 65 V N 5.306 125.176 119.914 -0.074 0.000 2.461 65 V HA 0.385 4.505 4.120 -0.000 0.000 0.275 65 V C -0.132 175.924 176.094 -0.063 0.000 1.047 65 V CA -0.426 61.832 62.300 -0.069 0.000 0.955 65 V CB 1.010 32.819 31.823 -0.024 0.000 0.988 65 V HN 0.692 nan 8.190 nan 0.000 0.471 66 R N 5.852 126.288 120.500 -0.107 0.000 2.310 66 R HA 0.624 4.964 4.340 -0.000 0.000 0.324 66 R C -1.071 175.272 176.300 0.072 0.000 0.955 66 R CA -0.526 55.539 56.100 -0.058 0.000 0.830 66 R CB 1.307 31.405 30.300 -0.336 0.000 1.154 66 R HN 0.492 nan 8.270 nan 0.000 0.458 70 E N 0.006 120.350 120.200 0.239 0.000 2.277 70 E HA 0.467 4.817 4.350 -0.000 0.000 0.274 70 E C -0.068 176.817 176.600 0.475 0.000 1.022 70 E CA -0.554 56.016 56.400 0.284 0.000 0.853 70 E CB 2.178 31.971 29.700 0.156 0.000 1.086 70 E HN 0.413 nan 8.360 nan 0.000 0.397 71 H N 1.210 120.445 119.070 0.275 0.000 2.356 71 H HA 0.069 4.625 4.556 -0.000 0.000 0.149 71 H C 0.050 175.571 175.328 0.322 0.000 1.057 71 H CA -0.244 55.975 56.048 0.285 0.000 1.093 71 H CB 0.924 30.768 29.762 0.136 0.000 0.960 71 H HN 0.346 nan 8.280 nan 0.000 0.316 72 N N 2.774 121.619 118.700 0.243 0.000 2.401 72 N HA 0.037 4.777 4.740 -0.000 0.000 0.255 72 N C 1.068 176.616 175.510 0.063 0.000 1.110 72 N CA -0.048 53.082 53.050 0.133 0.000 0.949 72 N CB 0.450 38.998 38.487 0.101 0.000 1.110 72 N HN 0.514 nan 8.380 nan 0.000 0.490 73 I N -0.373 120.151 120.570 -0.077 0.000 3.444 73 I HA 0.081 4.251 4.170 -0.000 0.000 0.287 73 I C 0.549 176.576 176.117 -0.151 0.000 1.302 73 I CA 0.388 61.527 61.300 -0.269 0.000 1.368 73 I CB 0.111 37.688 38.000 -0.706 0.000 1.048 73 I HN 0.192 nan 8.210 nan 0.000 0.487 74 D N 1.609 121.967 120.400 -0.069 0.000 2.271 74 D HA 0.080 4.720 4.640 -0.000 0.000 0.206 74 D C 0.967 177.265 176.300 -0.003 0.000 0.967 74 D CA 0.912 54.890 54.000 -0.037 0.000 0.867 74 D CB 0.891 41.682 40.800 -0.014 0.000 0.960 74 D HN 0.383 nan 8.370 nan 0.000 0.509 75 V N -0.504 119.421 119.914 0.018 0.000 2.715 75 V HA 0.497 4.617 4.120 -0.000 0.000 0.310 75 V C -0.485 175.636 176.094 0.046 0.000 1.054 75 V CA -1.104 61.215 62.300 0.031 0.000 0.928 75 V CB 2.388 34.230 31.823 0.031 0.000 1.007 75 V HN -0.213 nan 8.190 nan 0.000 0.437 76 L N 3.374 124.624 121.223 0.045 0.000 2.319 76 L HA 0.489 4.829 4.340 -0.000 0.000 0.280 76 L C 0.872 177.756 176.870 0.023 0.000 1.099 76 L CA 0.793 55.659 54.840 0.044 0.000 0.828 76 L CB 0.712 42.788 42.059 0.027 0.000 1.150 76 L HN 0.901 nan 8.230 nan 0.000 0.442 77 E N 3.202 123.416 120.200 0.024 0.000 2.585 77 E HA 0.212 4.562 4.350 -0.000 0.000 0.206 77 E C 1.266 177.864 176.600 -0.004 0.000 1.007 77 E CA 0.398 56.810 56.400 0.020 0.000 1.028 77 E CB 0.311 30.037 29.700 0.044 0.000 1.087 77 E HN 1.019 nan 8.360 nan 0.000 0.455 78 G N 2.313 111.095 108.800 -0.031 0.000 2.230 78 G HA2 -0.417 3.543 3.960 -0.000 0.000 0.270 78 G HA3 -0.417 3.543 3.960 -0.000 0.000 0.270 78 G C 0.714 175.578 174.900 -0.060 0.000 0.987 78 G CA 1.278 46.343 45.100 -0.058 0.000 0.664 78 G HN 0.478 nan 8.290 nan 0.000 0.539 79 N N -0.161 118.516 118.700 -0.038 0.000 2.238 79 N HA 0.273 5.013 4.740 -0.000 0.000 0.222 79 N C 0.029 175.523 175.510 -0.026 0.000 1.133 79 N CA -0.110 52.922 53.050 -0.030 0.000 0.854 79 N CB 0.303 38.783 38.487 -0.012 0.000 1.041 79 N HN 0.513 nan 8.380 nan 0.000 0.510 80 E N 0.191 120.352 120.200 -0.065 0.000 2.222 80 E HA 0.280 4.630 4.350 -0.000 0.000 0.272 80 E C -0.859 175.659 176.600 -0.137 0.000 0.982 80 E CA -0.357 56.019 56.400 -0.039 0.000 0.842 80 E CB 1.534 31.254 29.700 0.033 0.000 1.144 80 E HN 0.121 nan 8.360 nan 0.000 0.397 81 Q N 1.477 121.284 119.800 0.010 0.000 2.325 81 Q HA 0.417 4.757 4.340 -0.000 0.000 0.270 81 Q C -1.022 175.133 176.000 0.258 0.000 1.020 81 Q CA -0.287 55.525 55.803 0.015 0.000 0.785 81 Q CB 1.588 30.351 28.738 0.041 0.000 1.259 81 Q HN 0.480 nan 8.270 nan 0.000 0.452 82 F N 3.954 123.893 119.950 -0.019 0.000 2.388 82 F HA 0.545 5.072 4.527 -0.000 0.000 0.358 82 F C 0.054 175.838 175.800 -0.027 0.000 1.122 82 F CA -0.967 57.018 58.000 -0.026 0.000 1.056 82 F CB 1.057 40.039 39.000 -0.029 0.000 1.155 82 F HN 0.278 nan 8.300 nan 0.000 0.461 83 I N 3.023 123.675 120.570 0.137 0.000 2.498 83 I HA 0.242 4.412 4.170 -0.000 0.000 0.290 83 I C -0.521 175.605 176.117 0.014 0.000 1.032 83 I CA -0.993 60.339 61.300 0.054 0.000 1.073 83 I CB 1.914 39.928 38.000 0.024 0.000 1.251 83 I HN 0.471 nan 8.210 nan 0.000 0.426 84 N N 3.343 122.041 118.700 -0.004 0.000 2.508 84 N HA 0.364 5.104 4.740 -0.000 0.000 0.264 84 N C -0.156 175.324 175.510 -0.050 0.000 1.216 84 N CA -0.107 52.927 53.050 -0.026 0.000 0.943 84 N CB 1.107 39.578 38.487 -0.026 0.000 1.113 84 N HN 0.710 nan 8.380 nan 0.000 0.447 85 A N 0.843 123.629 122.820 -0.057 0.000 2.440 85 A HA 0.499 4.819 4.320 -0.000 0.000 0.251 85 A C 0.857 178.392 177.584 -0.082 0.000 1.089 85 A CA 0.145 52.135 52.037 -0.078 0.000 0.779 85 A CB 0.125 19.087 19.000 -0.063 0.000 1.022 85 A HN 0.763 nan 8.150 nan 0.000 0.492 86 A N 2.703 125.453 122.820 -0.116 0.000 1.963 86 A HA 0.273 4.593 4.320 -0.000 0.000 0.207 86 A C 0.921 178.457 177.584 -0.080 0.000 1.243 86 A CA 0.708 52.687 52.037 -0.097 0.000 0.728 86 A CB 0.146 19.074 19.000 -0.120 0.000 0.895 86 A HN 0.695 nan 8.150 nan 0.000 0.467 87 K N 0.109 120.440 120.400 -0.115 0.000 2.292 87 K HA 0.617 4.937 4.320 -0.000 0.000 0.257 87 K C -1.873 174.741 176.600 0.022 0.000 0.940 87 K CA -0.397 55.870 56.287 -0.033 0.000 0.811 87 K CB 1.984 34.466 32.500 -0.030 0.000 1.120 87 K HN 0.163 nan 8.250 nan 0.000 0.428 88 I N 4.363 124.991 120.570 0.097 0.000 2.382 88 I HA 0.340 4.510 4.170 -0.000 0.000 0.285 88 I C -0.582 175.700 176.117 0.274 0.000 1.007 88 I CA -0.234 61.166 61.300 0.166 0.000 1.142 88 I CB 1.076 39.139 38.000 0.104 0.000 1.289 88 I HN 0.420 nan 8.210 nan 0.000 0.453 89 I N 5.979 126.713 120.570 0.274 0.000 2.390 89 I HA 0.287 4.457 4.170 -0.000 0.000 0.283 89 I C 0.236 176.516 176.117 0.271 0.000 1.016 89 I CA -0.533 60.923 61.300 0.260 0.000 1.151 89 I CB 1.511 39.664 38.000 0.254 0.000 1.293 89 I HN 0.556 nan 8.210 nan 0.000 0.458 90 T N 1.666 116.324 114.554 0.174 0.000 2.913 90 T HA 0.140 4.490 4.350 -0.000 0.000 0.297 90 T C 0.194 174.964 174.700 0.116 0.000 1.029 90 T CA -0.502 61.651 62.100 0.089 0.000 1.104 90 T CB 1.013 69.845 68.868 -0.061 0.000 0.964 90 T HN 0.405 nan 8.240 nan 0.000 0.532 91 H N 4.321 123.318 119.070 -0.123 0.000 3.034 91 H HA 0.059 4.615 4.556 -0.000 0.000 0.324 91 H C -1.380 173.857 175.328 -0.151 0.000 1.015 91 H CA -1.725 54.067 56.048 -0.427 0.000 1.429 91 H CB 1.014 30.330 29.762 -0.743 0.000 1.429 91 H HN 0.417 nan 8.280 nan 0.000 0.585 92 P HA -0.167 nan 4.420 nan 0.000 0.217 92 P C 0.157 177.547 177.300 0.150 0.000 1.148 92 P CA 1.546 64.662 63.100 0.027 0.000 0.828 92 P CB 0.339 32.011 31.700 -0.046 0.000 0.783 93 N N -1.556 117.348 118.700 0.339 0.000 2.276 93 N HA 0.112 4.852 4.740 -0.000 0.000 0.212 93 N C 0.118 175.676 175.510 0.080 0.000 1.127 93 N CA -0.454 52.687 53.050 0.153 0.000 0.834 93 N CB -0.488 38.066 38.487 0.111 0.000 1.014 93 N HN 0.128 nan 8.380 nan 0.000 0.491 94 F N 1.525 121.475 119.950 -0.001 0.000 2.608 94 F HA 0.027 4.554 4.527 -0.000 0.000 0.380 94 F C 0.288 176.057 175.800 -0.053 0.000 1.083 94 F CA -0.099 57.865 58.000 -0.060 0.000 1.266 94 F CB 0.429 39.404 39.000 -0.042 0.000 1.076 94 F HN 0.021 nan 8.300 nan 0.000 0.574 95 N N 4.611 122.844 118.700 -0.778 0.000 2.446 95 N HA 0.190 4.930 4.740 -0.000 0.000 0.265 95 N C 0.778 175.609 175.510 -1.130 0.000 0.975 95 N CA 0.247 52.833 53.050 -0.772 0.000 0.928 95 N CB 1.745 40.005 38.487 -0.378 0.000 1.160 95 N HN 0.957 nan 8.380 nan 0.000 0.495 96 G N 3.330 111.515 108.800 -1.025 0.000 2.448 96 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.219 96 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.219 96 G C 1.113 175.812 174.900 -0.335 0.000 1.127 96 G CA 0.710 45.447 45.100 -0.606 0.000 0.766 96 G HN 0.599 nan 8.290 nan 0.000 0.552 97 N N -0.314 118.196 118.700 -0.317 0.000 2.305 97 N HA -0.003 4.737 4.740 -0.000 0.000 0.179 97 N C 2.160 177.498 175.510 -0.287 0.000 1.019 97 N CA 1.436 54.337 53.050 -0.249 0.000 0.869 97 N CB 0.012 38.381 38.487 -0.196 0.000 1.000 97 N HN 0.337 nan 8.380 nan 0.000 0.431 98 T N -1.318 113.062 114.554 -0.290 0.000 3.086 98 T HA 0.256 4.606 4.350 -0.000 0.000 0.250 98 T C 0.761 175.269 174.700 -0.320 0.000 1.074 98 T CA -0.199 61.725 62.100 -0.294 0.000 0.988 98 T CB -0.338 68.412 68.868 -0.197 0.000 0.988 98 T HN 0.129 nan 8.240 nan 0.000 0.530 99 L N 0.679 121.728 121.223 -0.291 0.000 3.970 99 L HA -0.185 4.155 4.340 -0.000 0.000 0.425 99 L C 0.146 177.048 176.870 0.053 0.000 1.162 99 L CA 0.434 55.222 54.840 -0.087 0.000 0.968 99 L CB -1.974 39.980 42.059 -0.176 0.000 1.896 99 L HN 0.380 nan 8.230 nan 0.000 1.006 100 D N 0.647 121.025 120.400 -0.037 0.000 2.362 100 D HA 0.201 4.841 4.640 -0.000 0.000 0.242 100 D C 0.799 177.146 176.300 0.079 0.000 1.132 100 D CA 0.296 54.313 54.000 0.028 0.000 0.907 100 D CB 0.389 41.171 40.800 -0.030 0.000 1.195 100 D HN 0.298 nan 8.370 nan 0.000 0.429 101 N N 1.239 119.968 118.700 0.049 0.000 2.705 101 N HA -0.240 4.500 4.740 -0.000 0.000 0.255 101 N C -1.173 174.309 175.510 -0.045 0.000 1.008 101 N CA 0.502 53.463 53.050 -0.148 0.000 0.742 101 N CB -0.718 37.514 38.487 -0.424 0.000 0.906 101 N HN 0.342 nan 8.380 nan 0.000 0.541 102 D N 1.010 121.446 120.400 0.060 0.000 2.551 102 D HA 0.374 5.014 4.640 -0.000 0.000 0.223 102 D C -0.356 175.835 176.300 -0.181 0.000 1.144 102 D CA 0.047 54.064 54.000 0.029 0.000 1.025 102 D CB -0.034 40.909 40.800 0.238 0.000 1.085 102 D HN 0.504 nan 8.370 nan 0.000 0.506 103 I N 1.959 122.357 120.570 -0.287 0.000 2.827 103 I HA 0.461 4.631 4.170 -0.000 0.000 0.298 103 I C -1.796 174.274 176.117 -0.079 0.000 1.235 103 I CA -0.925 60.249 61.300 -0.210 0.000 1.021 103 I CB 1.896 39.666 38.000 -0.384 0.000 1.259 103 I HN 0.163 nan 8.210 nan 0.000 0.427 104 M N 6.887 126.522 119.600 0.058 0.000 2.421 104 M HA 0.512 4.992 4.480 -0.000 0.000 0.287 104 M C -2.420 174.011 176.300 0.219 0.000 1.183 104 M CA -0.670 54.722 55.300 0.153 0.000 0.916 104 M CB 2.026 34.663 32.600 0.062 0.000 1.701 104 M HN 0.471 nan 8.290 nan 0.000 0.470 105 L N 4.900 126.290 121.223 0.278 0.000 2.333 105 L HA 0.645 4.985 4.340 -0.000 0.000 0.280 105 L C -1.023 176.048 176.870 0.336 0.000 1.004 105 L CA -0.314 54.705 54.840 0.297 0.000 0.820 105 L CB 1.831 44.004 42.059 0.191 0.000 1.247 105 L HN 0.661 nan 8.230 nan 0.000 0.416 106 I N 3.568 124.305 120.570 0.280 0.000 2.406 106 I HA 0.368 4.538 4.170 -0.000 0.000 0.290 106 I C -0.095 175.974 176.117 -0.080 0.000 0.999 106 I CA -0.779 60.584 61.300 0.105 0.000 1.124 106 I CB 1.765 39.792 38.000 0.045 0.000 1.289 106 I HN 0.496 nan 8.210 nan 0.000 0.441 107 K N 7.317 127.447 120.400 -0.451 0.000 2.213 107 K HA 0.562 4.882 4.320 -0.000 0.000 0.270 107 K C -0.992 175.302 176.600 -0.510 0.000 1.002 107 K CA -0.600 55.070 56.287 -1.028 0.000 0.868 107 K CB 1.135 32.718 32.500 -1.529 0.000 1.093 107 K HN 0.541 nan 8.250 nan 0.000 0.454 108 L N 3.225 124.201 121.223 -0.412 0.000 2.371 108 L HA 0.106 4.446 4.340 -0.000 0.000 0.272 108 L C 1.474 178.224 176.870 -0.202 0.000 1.124 108 L CA -0.357 54.351 54.840 -0.220 0.000 0.816 108 L CB 1.449 43.423 42.059 -0.141 0.000 1.129 108 L HN 0.816 nan 8.230 nan 0.000 0.448 109 S N -0.480 115.143 115.700 -0.129 0.000 2.595 109 S HA 0.038 4.508 4.470 -0.000 0.000 0.235 109 S C 0.493 175.046 174.600 -0.078 0.000 0.974 109 S CA -0.158 57.983 58.200 -0.099 0.000 0.942 109 S CB -0.144 63.016 63.200 -0.067 0.000 0.766 109 S HN 0.591 nan 8.310 nan 0.000 0.536 110 S N 1.617 117.272 115.700 -0.075 0.000 2.535 110 S HA 0.518 4.988 4.470 -0.000 0.000 0.272 110 S C -3.173 171.396 174.600 -0.052 0.000 1.149 110 S CA -1.186 56.983 58.200 -0.052 0.000 0.888 110 S CB 1.892 65.073 63.200 -0.031 0.000 1.110 110 S HN 0.029 nan 8.310 nan 0.000 0.463 111 P HA 0.332 nan 4.420 nan 0.000 0.271 111 P C -0.862 176.435 177.300 -0.006 0.000 1.216 111 P CA -0.240 62.847 63.100 -0.023 0.000 0.771 111 P CB 0.264 31.959 31.700 -0.008 0.000 0.864 112 A N 2.871 125.695 122.820 0.006 0.000 2.462 112 A HA 0.325 4.645 4.320 -0.000 0.000 0.243 112 A C 0.677 178.272 177.584 0.019 0.000 1.076 112 A CA 0.140 52.188 52.037 0.019 0.000 0.773 112 A CB -0.500 18.520 19.000 0.035 0.000 1.010 112 A HN 0.559 nan 8.150 nan 0.000 0.493 113 T N 3.287 117.849 114.554 0.014 0.000 2.737 113 T HA 0.458 4.808 4.350 -0.000 0.000 0.296 113 T C -0.183 174.528 174.700 0.019 0.000 0.922 113 T CA -0.424 61.683 62.100 0.012 0.000 1.079 113 T CB -0.669 68.200 68.868 0.003 0.000 0.892 113 T HN 0.412 nan 8.240 nan 0.000 0.514 114 L N 5.937 127.174 121.223 0.023 0.000 2.319 114 L HA 0.435 4.775 4.340 -0.000 0.000 0.280 114 L C 0.616 177.500 176.870 0.023 0.000 1.099 114 L CA -0.641 54.217 54.840 0.030 0.000 0.828 114 L CB 0.268 42.349 42.059 0.037 0.000 1.150 114 L HN 0.870 nan 8.230 nan 0.000 0.442 115 N N -0.131 118.583 118.700 0.022 0.000 3.550 115 N HA 0.267 5.007 4.740 -0.000 0.000 0.345 115 N C 0.499 176.018 175.510 0.015 0.000 1.647 115 N CA -0.198 52.861 53.050 0.014 0.000 0.737 115 N CB 0.190 38.681 38.487 0.007 0.000 2.178 115 N HN 0.268 nan 8.380 nan 0.000 0.638 116 S N -0.881 114.823 115.700 0.006 0.000 2.371 116 S HA -0.009 4.461 4.470 -0.000 0.000 0.224 116 S C 1.631 176.228 174.600 -0.004 0.000 1.029 116 S CA 0.501 58.702 58.200 0.002 0.000 0.978 116 S CB -0.452 62.744 63.200 -0.007 0.000 0.833 116 S HN 0.480 nan 8.310 nan 0.000 0.466 117 R N 0.660 121.155 120.500 -0.008 0.000 2.237 117 R HA 0.157 4.497 4.340 -0.000 0.000 0.219 117 R C -0.500 175.806 176.300 0.009 0.000 1.080 117 R CA 0.533 56.627 56.100 -0.011 0.000 0.995 117 R CB 0.034 30.331 30.300 -0.006 0.000 0.875 117 R HN 0.291 nan 8.270 nan 0.000 0.462 118 V N 0.434 120.361 119.914 0.023 0.000 2.525 118 V HA 0.623 4.743 4.120 -0.000 0.000 0.299 118 V C -0.581 175.548 176.094 0.057 0.000 1.034 118 V CA -0.635 61.691 62.300 0.043 0.000 0.863 118 V CB 1.544 33.395 31.823 0.045 0.000 0.999 118 V HN 0.192 nan 8.190 nan 0.000 0.423 119 A N 3.178 126.049 122.820 0.085 0.000 2.610 119 A HA 0.833 5.153 4.320 -0.000 0.000 0.291 119 A C -0.488 177.197 177.584 0.168 0.000 1.086 119 A CA -0.587 51.516 52.037 0.111 0.000 0.677 119 A CB 1.867 20.932 19.000 0.109 0.000 1.278 119 A HN 0.526 nan 8.150 nan 0.000 0.414 120 T N 1.154 115.790 114.554 0.137 0.000 2.856 120 T HA 0.519 4.869 4.350 -0.000 0.000 0.292 120 T C 0.285 175.042 174.700 0.095 0.000 0.980 120 T CA -0.091 62.081 62.100 0.121 0.000 1.091 120 T CB 0.537 69.453 68.868 0.080 0.000 0.936 120 T HN 0.797 nan 8.240 nan 0.000 0.503 121 V N 2.591 122.512 119.914 0.012 0.000 2.997 121 V HA 0.556 4.676 4.120 -0.000 0.000 0.311 121 V C 0.369 176.413 176.094 -0.085 0.000 1.066 121 V CA -0.994 61.202 62.300 -0.173 0.000 1.039 121 V CB 1.524 33.101 31.823 -0.410 0.000 1.081 121 V HN 0.894 nan 8.190 nan 0.000 0.467 122 S N 2.302 117.946 115.700 -0.094 0.000 2.525 122 S HA 0.630 5.100 4.470 -0.000 0.000 0.290 122 S C -0.447 174.125 174.600 -0.046 0.000 1.152 122 S CA -0.566 57.606 58.200 -0.048 0.000 1.072 122 S CB 1.304 64.482 63.200 -0.036 0.000 1.027 122 S HN 0.444 nan 8.310 nan 0.000 0.500 123 L N 2.662 123.872 121.223 -0.021 0.000 2.472 123 L HA 0.386 4.726 4.340 -0.000 0.000 0.260 123 L C -2.158 174.709 176.870 -0.006 0.000 1.209 123 L CA -2.084 52.753 54.840 -0.006 0.000 0.817 123 L CB -0.952 41.112 42.059 0.009 0.000 1.106 123 L HN 0.383 nan 8.230 nan 0.000 0.479 124 P HA 0.122 nan 4.420 nan 0.000 0.267 124 P C -0.020 177.281 177.300 0.002 0.000 1.205 124 P CA -0.200 62.901 63.100 0.001 0.000 0.765 124 P CB 0.474 32.180 31.700 0.011 0.000 0.828 128 c N 1.985 120.583 118.600 -0.002 0.000 2.459 128 c HA 0.879 5.449 4.570 -0.000 0.000 0.374 128 c C 1.455 175.542 174.090 -0.006 0.000 1.241 128 c CA 0.123 56.452 56.329 -0.001 0.000 2.352 128 c CB 0.152 42.662 42.510 -0.001 0.000 2.490 128 c HN 1.092 nan 8.230 nan 0.000 0.583 129 A N 1.624 124.439 122.820 -0.008 0.000 2.386 129 A HA 0.601 4.921 4.320 -0.000 0.000 0.248 129 A C 0.339 177.915 177.584 -0.013 0.000 1.082 129 A CA 0.283 52.310 52.037 -0.016 0.000 0.789 129 A CB 0.071 19.055 19.000 -0.026 0.000 1.025 129 A HN 1.293 nan 8.150 nan 0.000 0.490 133 G N 0.821 109.601 108.800 -0.034 0.000 3.033 133 G HA2 0.040 4.000 3.960 -0.000 0.000 0.196 133 G HA3 0.040 4.000 3.960 -0.000 0.000 0.196 133 G C 0.508 175.389 174.900 -0.031 0.000 1.078 133 G CA 0.399 45.482 45.100 -0.028 0.000 0.805 133 G HN 1.614 nan 8.290 nan 0.000 0.472 134 T N 3.487 118.022 114.554 -0.030 0.000 2.867 134 T HA 0.315 4.665 4.350 -0.000 0.000 0.290 134 T C 0.142 174.817 174.700 -0.041 0.000 1.025 134 T CA 0.722 62.804 62.100 -0.030 0.000 1.146 134 T CB 0.776 69.625 68.868 -0.031 0.000 1.024 134 T HN 0.363 nan 8.240 nan 0.000 0.519 135 E N 1.329 121.513 120.200 -0.025 0.000 2.313 135 E HA 0.408 4.758 4.350 -0.000 0.000 0.272 135 E C -0.355 176.228 176.600 -0.029 0.000 1.038 135 E CA -0.372 56.013 56.400 -0.024 0.000 0.863 135 E CB 1.217 30.924 29.700 0.012 0.000 1.060 135 E HN 0.631 nan 8.360 nan 0.000 0.402 136 c N 1.377 119.952 118.600 -0.042 0.000 3.154 136 c HA 0.542 5.112 4.570 -0.000 0.000 0.312 136 c C -0.740 173.335 174.090 -0.024 0.000 1.349 136 c CA -0.828 55.471 56.329 -0.049 0.000 1.518 136 c CB 1.231 43.676 42.510 -0.108 0.000 1.934 136 c HN 0.652 nan 8.230 nan 0.000 0.462 137 L N 2.012 123.227 121.223 -0.014 0.000 2.325 137 L HA 0.723 5.063 4.340 -0.000 0.000 0.281 137 L C -0.763 176.090 176.870 -0.029 0.000 1.004 137 L CA 0.016 54.859 54.840 0.005 0.000 0.823 137 L CB 0.436 42.527 42.059 0.052 0.000 1.236 137 L HN 0.572 nan 8.230 nan 0.000 0.415 138 I N 3.710 124.246 120.570 -0.056 0.000 2.577 138 I HA 0.675 4.845 4.170 -0.000 0.000 0.305 138 I C -0.157 175.918 176.117 -0.070 0.000 0.986 138 I CA -0.405 60.859 61.300 -0.060 0.000 1.189 138 I CB 1.862 39.827 38.000 -0.058 0.000 1.355 138 I HN 0.739 nan 8.210 nan 0.000 0.476 139 S N 2.424 118.086 115.700 -0.064 0.000 2.537 139 S HA 0.942 5.412 4.470 -0.000 0.000 0.270 139 S C -0.647 173.844 174.600 -0.182 0.000 1.142 139 S CA -0.737 57.362 58.200 -0.168 0.000 0.870 139 S CB 2.094 65.175 63.200 -0.198 0.000 1.112 139 S HN 1.168 nan 8.310 nan 0.000 0.466 140 G N 0.234 108.850 108.800 -0.308 0.000 2.368 140 G HA2 0.457 4.417 3.960 -0.000 0.000 0.293 140 G HA3 0.457 4.417 3.960 -0.000 0.000 0.293 140 G C -1.363 173.324 174.900 -0.356 0.000 1.467 140 G CA -0.802 44.137 45.100 -0.269 0.000 0.804 140 G HN 0.643 nan 8.290 nan 0.000 0.535 141 W N 1.280 122.516 121.300 -0.107 0.000 3.151 141 W HA 0.402 5.062 4.660 -0.000 0.000 0.424 141 W C 0.911 177.399 176.519 -0.052 0.000 1.012 141 W CA -0.166 57.067 57.345 -0.186 0.000 2.018 141 W CB 0.865 30.051 29.460 -0.456 0.000 1.087 141 W HN 0.751 nan 8.180 nan 0.000 0.740 142 G N 0.976 109.906 108.800 0.216 0.000 2.547 142 G HA2 0.016 3.976 3.960 -0.000 0.000 0.291 142 G HA3 0.016 3.976 3.960 -0.000 0.000 0.291 142 G C 0.092 175.100 174.900 0.181 0.000 1.211 142 G CA -0.495 44.793 45.100 0.313 0.000 0.950 142 G HN -0.068 nan 8.290 nan 0.000 0.504 143 N N -0.963 117.776 118.700 0.066 0.000 2.236 143 N HA -0.061 4.679 4.740 -0.000 0.000 0.238 143 N C 1.371 176.763 175.510 -0.196 0.000 1.244 143 N CA 1.081 53.873 53.050 -0.430 0.000 0.848 143 N CB 0.696 38.946 38.487 -0.395 0.000 1.094 143 N HN 0.505 nan 8.380 nan 0.000 0.448 144 T N -1.378 113.041 114.554 -0.225 0.000 3.084 144 T HA 0.286 4.636 4.350 -0.000 0.000 0.270 144 T C 0.099 174.746 174.700 -0.088 0.000 1.008 144 T CA -0.173 61.860 62.100 -0.112 0.000 0.900 144 T CB 0.144 68.960 68.868 -0.087 0.000 1.084 144 T HN 0.353 nan 8.240 nan 0.000 0.538 145 K N 1.563 121.897 120.400 -0.111 0.000 2.413 145 K HA 0.448 4.768 4.320 -0.000 0.000 0.257 145 K C 0.547 177.123 176.600 -0.040 0.000 0.946 145 K CA -0.379 55.867 56.287 -0.067 0.000 0.823 145 K CB 1.995 34.450 32.500 -0.074 0.000 1.109 145 K HN 0.115 nan 8.250 nan 0.000 0.427 146 S N 0.628 116.321 115.700 -0.012 0.000 2.383 146 S HA -0.093 4.377 4.470 -0.000 0.000 0.227 146 S C 1.064 175.671 174.600 0.012 0.000 1.026 146 S CA 0.483 58.688 58.200 0.010 0.000 0.981 146 S CB 0.085 63.297 63.200 0.021 0.000 0.818 146 S HN 0.389 nan 8.310 nan 0.000 0.472 147 S N 0.857 116.560 115.700 0.004 0.000 2.516 147 S HA 0.635 5.105 4.470 -0.000 0.000 0.268 147 S C 0.168 174.767 174.600 -0.002 0.000 1.251 147 S CA 0.138 58.343 58.200 0.007 0.000 1.153 147 S CB -0.008 63.198 63.200 0.011 0.000 1.009 147 S HN 0.978 nan 8.310 nan 0.000 0.479 148 G N 2.322 111.121 108.800 -0.003 0.000 2.352 148 G HA2 0.140 4.099 3.960 -0.000 0.000 0.324 148 G HA3 0.140 4.099 3.960 -0.000 0.000 0.324 148 G C -0.908 173.970 174.900 -0.037 0.000 1.249 148 G CA -0.287 44.809 45.100 -0.007 0.000 1.053 148 G HN 1.602 nan 8.290 nan 0.000 0.492 149 S N -1.655 114.013 115.700 -0.054 0.000 2.603 149 S HA 0.793 5.263 4.470 -0.000 0.000 0.274 149 S C -0.734 173.757 174.600 -0.182 0.000 1.168 149 S CA 0.490 58.593 58.200 -0.162 0.000 0.963 149 S CB 1.583 64.750 63.200 -0.054 0.000 1.078 149 S HN 2.239 nan 8.310 nan 0.000 0.477 150 S N 2.055 117.556 115.700 -0.332 0.000 2.538 150 S HA 0.735 5.205 4.470 -0.000 0.000 0.288 150 S C -1.988 172.393 174.600 -0.366 0.000 1.108 150 S CA -0.503 57.580 58.200 -0.195 0.000 0.971 150 S CB 0.795 63.935 63.200 -0.100 0.000 1.041 150 S HN 0.651 nan 8.310 nan 0.000 0.483 151 Y N 4.204 124.523 120.300 0.032 0.000 2.345 151 Y HA 0.472 5.022 4.550 -0.000 0.000 0.331 151 Y C -1.860 174.060 175.900 0.034 0.000 0.959 151 Y CA -1.714 56.408 58.100 0.037 0.000 1.204 151 Y CB 1.496 39.980 38.460 0.041 0.000 1.135 151 Y HN 0.558 nan 8.280 nan 0.000 0.477 152 P HA 0.230 nan 4.420 nan 0.000 0.277 152 P C 0.116 177.504 177.300 0.146 0.000 1.240 152 P CA -0.250 62.913 63.100 0.106 0.000 0.798 152 P CB 2.134 33.868 31.700 0.056 0.000 0.979 153 S N 0.529 116.291 115.700 0.104 0.000 2.395 153 S HA 0.058 4.528 4.470 -0.000 0.000 0.225 153 S C 0.958 175.666 174.600 0.181 0.000 1.027 153 S CA 0.384 58.645 58.200 0.102 0.000 0.965 153 S CB -0.151 63.084 63.200 0.057 0.000 0.812 153 S HN 0.359 nan 8.310 nan 0.000 0.482 154 L N 2.225 123.505 121.223 0.095 0.000 2.343 154 L HA 0.418 4.758 4.340 -0.000 0.000 0.275 154 L C -0.099 176.689 176.870 -0.136 0.000 1.056 154 L CA -0.577 54.253 54.840 -0.016 0.000 0.804 154 L CB 0.825 42.816 42.059 -0.113 0.000 1.203 154 L HN 0.222 nan 8.230 nan 0.000 0.440 155 L N 3.868 124.858 121.223 -0.389 0.000 2.559 155 L HA -0.016 4.324 4.340 -0.000 0.000 0.274 155 L C 0.230 176.802 176.870 -0.497 0.000 1.205 155 L CA 0.673 55.047 54.840 -0.776 0.000 0.907 155 L CB 0.081 41.668 42.059 -0.786 0.000 1.153 155 L HN 0.504 nan 8.230 nan 0.000 0.490 156 Q N 4.353 123.878 119.800 -0.459 0.000 2.235 156 Q HA 0.432 4.772 4.340 -0.000 0.000 0.256 156 Q C -0.822 174.939 176.000 -0.399 0.000 0.951 156 Q CA -0.352 55.247 55.803 -0.341 0.000 0.890 156 Q CB 1.879 30.481 28.738 -0.226 0.000 1.279 156 Q HN 0.727 nan 8.270 nan 0.000 0.444 157 c N 1.765 120.039 118.600 -0.544 0.000 2.779 157 c HA 0.819 5.389 4.570 -0.000 0.000 0.314 157 c C -0.837 172.916 174.090 -0.561 0.000 1.231 157 c CA -0.632 55.326 56.329 -0.617 0.000 1.652 157 c CB 1.730 43.673 42.510 -0.944 0.000 2.198 157 c HN 0.789 nan 8.230 nan 0.000 0.483 158 L N 2.494 123.562 121.223 -0.259 0.000 2.526 158 L HA 0.543 4.883 4.340 -0.000 0.000 0.263 158 L C -1.369 175.541 176.870 0.067 0.000 0.943 158 L CA -0.263 54.558 54.840 -0.033 0.000 0.859 158 L CB 1.325 43.394 42.059 0.017 0.000 1.313 158 L HN 0.507 nan 8.230 nan 0.000 0.406 159 K N 4.017 124.527 120.400 0.184 0.000 2.183 159 K HA 0.902 5.222 4.320 -0.000 0.000 0.274 159 K C -0.847 175.885 176.600 0.221 0.000 1.009 159 K CA -0.332 56.058 56.287 0.170 0.000 0.888 159 K CB 1.814 34.431 32.500 0.195 0.000 1.078 159 K HN 0.819 nan 8.250 nan 0.000 0.459 160 A N 4.296 127.158 122.820 0.071 0.000 2.589 160 A HA 0.636 4.956 4.320 -0.000 0.000 0.296 160 A C -2.838 174.625 177.584 -0.201 0.000 1.062 160 A CA -1.277 50.686 52.037 -0.124 0.000 0.686 160 A CB 2.035 20.892 19.000 -0.238 0.000 1.282 160 A HN 0.403 nan 8.150 nan 0.000 0.404 161 P HA 0.500 nan 4.420 nan 0.000 0.283 161 P C -0.222 176.958 177.300 -0.201 0.000 1.271 161 P CA -0.365 62.621 63.100 -0.190 0.000 0.841 161 P CB 1.475 33.089 31.700 -0.144 0.000 1.122 162 V N 0.100 119.936 119.914 -0.130 0.000 2.530 162 V HA 0.303 4.423 4.120 -0.000 0.000 0.282 162 V C 0.428 176.473 176.094 -0.082 0.000 1.048 162 V CA -0.464 61.775 62.300 -0.102 0.000 0.997 162 V CB -0.319 31.463 31.823 -0.068 0.000 0.987 162 V HN 0.282 nan 8.190 nan 0.000 0.477 163 L N 4.201 125.382 121.223 -0.070 0.000 2.454 163 L HA 0.487 4.827 4.340 -0.000 0.000 0.256 163 L C 1.021 177.875 176.870 -0.027 0.000 1.136 163 L CA -0.353 54.454 54.840 -0.054 0.000 0.804 163 L CB 1.520 43.546 42.059 -0.054 0.000 1.181 163 L HN 0.986 nan 8.230 nan 0.000 0.469 164 S N -1.486 114.200 115.700 -0.023 0.000 2.565 164 S HA -0.001 4.469 4.470 -0.000 0.000 0.276 164 S C 0.527 175.127 174.600 -0.001 0.000 1.326 164 S CA -0.627 57.567 58.200 -0.011 0.000 1.045 164 S CB 1.357 64.550 63.200 -0.012 0.000 0.918 164 S HN 0.703 nan 8.310 nan 0.000 0.505 165 D N 2.736 123.141 120.400 0.009 0.000 2.190 165 D HA -0.149 4.491 4.640 -0.000 0.000 0.200 165 D C 1.767 178.078 176.300 0.019 0.000 0.992 165 D CA 1.976 55.989 54.000 0.022 0.000 0.854 165 D CB -0.293 40.522 40.800 0.025 0.000 0.936 165 D HN 0.602 nan 8.370 nan 0.000 0.462 166 S N -0.728 114.976 115.700 0.007 0.000 2.359 166 S HA -0.157 4.313 4.470 -0.000 0.000 0.224 166 S C 2.184 176.779 174.600 -0.009 0.000 1.035 166 S CA 1.290 59.491 58.200 0.001 0.000 1.018 166 S CB -0.425 62.773 63.200 -0.003 0.000 0.876 166 S HN 0.247 nan 8.310 nan 0.000 0.448 167 S N 0.693 116.381 115.700 -0.019 0.000 2.368 167 S HA -0.136 4.334 4.470 -0.000 0.000 0.225 167 S C 2.152 176.720 174.600 -0.053 0.000 1.030 167 S CA 0.982 59.158 58.200 -0.040 0.000 0.999 167 S CB -0.777 62.396 63.200 -0.045 0.000 0.844 167 S HN 0.682 nan 8.310 nan 0.000 0.459 168 c N 2.197 120.785 118.600 -0.019 0.000 2.432 168 c HA -0.049 4.521 4.570 -0.000 0.000 0.277 168 c C 2.566 176.683 174.090 0.045 0.000 1.249 168 c CA 0.968 57.305 56.329 0.013 0.000 1.725 168 c CB -1.068 41.477 42.510 0.059 0.000 2.028 168 c HN 0.534 nan 8.230 nan 0.000 0.477 169 K N 0.917 121.346 120.400 0.048 0.000 2.057 169 K HA -0.100 4.220 4.320 -0.000 0.000 0.206 169 K C 2.229 178.843 176.600 0.023 0.000 1.050 169 K CA 1.854 58.180 56.287 0.066 0.000 0.935 169 K CB -0.264 32.268 32.500 0.052 0.000 0.715 169 K HN 0.691 nan 8.250 nan 0.000 0.439 170 S N 1.010 116.698 115.700 -0.019 0.000 2.419 170 S HA -0.117 4.353 4.470 -0.000 0.000 0.233 170 S C 2.192 176.729 174.600 -0.105 0.000 1.016 170 S CA 1.012 59.185 58.200 -0.045 0.000 0.974 170 S CB -0.245 62.926 63.200 -0.048 0.000 0.786 170 S HN 0.307 nan 8.310 nan 0.000 0.492 171 A N 0.234 122.939 122.820 -0.191 0.000 2.016 171 A HA 0.260 4.580 4.320 -0.000 0.000 0.217 171 A C 0.486 177.743 177.584 -0.546 0.000 1.162 171 A CA 0.346 52.124 52.037 -0.431 0.000 0.662 171 A CB -0.323 18.289 19.000 -0.647 0.000 0.812 171 A HN 0.652 nan 8.150 nan 0.000 0.450 172 Y N -0.502 119.768 120.300 -0.050 0.000 2.609 172 Y HA 0.353 4.903 4.550 -0.000 0.000 0.350 172 Y C -2.953 172.987 175.900 0.066 0.000 1.050 172 Y CA -2.334 55.764 58.100 -0.004 0.000 1.290 172 Y CB 1.388 39.925 38.460 0.129 0.000 1.094 172 Y HN 0.091 nan 8.280 nan 0.000 0.583 173 P HA 0.301 nan 4.420 nan 0.000 0.290 173 P C 0.849 178.217 177.300 0.114 0.000 1.276 173 P CA 0.300 63.466 63.100 0.109 0.000 0.808 173 P CB 1.667 33.402 31.700 0.057 0.000 0.966 174 G N 2.382 111.237 108.800 0.091 0.000 2.212 174 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.266 174 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.266 174 G C 0.812 175.757 174.900 0.076 0.000 0.978 174 G CA 0.334 45.475 45.100 0.069 0.000 0.632 174 G HN 0.564 nan 8.290 nan 0.000 0.537 175 Q N -0.843 119.037 119.800 0.134 0.000 2.402 175 Q HA 0.355 4.695 4.340 -0.000 0.000 0.231 175 Q C 0.791 176.906 176.000 0.192 0.000 0.888 175 Q CA 0.049 55.931 55.803 0.132 0.000 0.938 175 Q CB 0.862 29.724 28.738 0.207 0.000 1.086 175 Q HN 0.489 nan 8.270 nan 0.000 0.543 176 I N 3.016 123.724 120.570 0.231 0.000 2.337 176 I HA 0.084 4.254 4.170 -0.000 0.000 0.291 176 I C 1.000 177.207 176.117 0.150 0.000 1.046 176 I CA 0.290 61.733 61.300 0.240 0.000 1.324 176 I CB 0.359 38.494 38.000 0.225 0.000 1.409 176 I HN 0.157 nan 8.210 nan 0.000 0.494 177 T N 2.203 116.839 114.554 0.137 0.000 2.891 177 T HA 0.413 4.763 4.350 -0.000 0.000 0.294 177 T C 1.129 175.875 174.700 0.078 0.000 1.065 177 T CA -0.152 61.998 62.100 0.084 0.000 0.936 177 T CB 1.162 70.068 68.868 0.063 0.000 1.415 177 T HN 0.631 nan 8.240 nan 0.000 0.572 178 G N -0.146 108.682 108.800 0.047 0.000 3.314 178 G HA2 0.140 4.100 3.960 -0.000 0.000 0.238 178 G HA3 0.140 4.100 3.960 -0.000 0.000 0.238 178 G C 0.571 175.489 174.900 0.029 0.000 1.184 178 G CA -0.453 44.666 45.100 0.032 0.000 0.806 178 G HN 0.659 nan 8.290 nan 0.000 0.536 179 N N 0.347 119.087 118.700 0.067 0.000 2.235 179 N HA 0.267 5.007 4.740 -0.000 0.000 0.231 179 N C -0.172 175.443 175.510 0.174 0.000 1.177 179 N CA 0.091 53.206 53.050 0.109 0.000 0.874 179 N CB 0.800 39.386 38.487 0.165 0.000 1.097 179 N HN 0.270 nan 8.380 nan 0.000 0.518 180 M N 1.326 121.015 119.600 0.149 0.000 2.393 180 M HA 0.515 4.995 4.480 -0.000 0.000 0.299 180 M C -0.791 175.587 176.300 0.131 0.000 1.103 180 M CA -0.707 54.694 55.300 0.168 0.000 0.910 180 M CB 2.861 35.588 32.600 0.212 0.000 1.659 180 M HN -0.091 nan 8.290 nan 0.000 0.445 181 I N -1.310 119.340 120.570 0.133 0.000 2.646 181 I HA 0.666 4.836 4.170 -0.000 0.000 0.299 181 I C -0.972 175.227 176.117 0.137 0.000 1.036 181 I CA -0.770 60.597 61.300 0.112 0.000 1.074 181 I CB 1.962 40.016 38.000 0.090 0.000 1.258 181 I HN 0.581 nan 8.210 nan 0.000 0.430 182 c N 4.584 123.245 118.600 0.101 0.000 2.369 182 c HA 0.619 5.189 4.570 -0.000 0.000 0.358 182 c C 0.359 174.507 174.090 0.097 0.000 1.274 182 c CA -0.288 56.108 56.329 0.111 0.000 1.935 182 c CB 0.725 43.272 42.510 0.061 0.000 2.431 182 c HN 0.569 nan 8.230 nan 0.000 0.545 183 V N 4.883 124.907 119.914 0.185 0.000 2.357 183 V HA 0.359 4.479 4.120 -0.000 0.000 0.281 183 V C -0.727 175.348 176.094 -0.031 0.000 1.015 183 V CA -0.194 62.087 62.300 -0.032 0.000 0.827 183 V CB 0.265 31.905 31.823 -0.305 0.000 1.018 183 V HN 0.708 nan 8.190 nan 0.000 0.432 184 F N 4.113 124.078 119.950 0.024 0.000 2.415 184 F HA 0.454 4.981 4.527 -0.000 0.000 0.348 184 F C 1.150 176.945 175.800 -0.008 0.000 1.119 184 F CA -0.661 57.342 58.000 0.006 0.000 1.069 184 F CB 1.517 40.522 39.000 0.008 0.000 1.124 184 F HN 0.276 nan 8.300 nan 0.000 0.472 185 L N 2.208 123.499 121.223 0.114 0.000 2.353 185 L HA -0.136 4.204 4.340 -0.000 0.000 0.220 185 L C 2.080 178.981 176.870 0.053 0.000 1.133 185 L CA 0.956 55.820 54.840 0.039 0.000 0.798 185 L CB -0.374 41.687 42.059 0.004 0.000 0.922 185 L HN 0.650 nan 8.230 nan 0.000 0.445 186 E N 0.396 120.658 120.200 0.102 0.000 2.474 186 E HA 0.157 4.507 4.350 -0.000 0.000 0.195 186 E C 0.712 177.346 176.600 0.056 0.000 1.039 186 E CA 0.498 56.934 56.400 0.060 0.000 0.881 186 E CB 0.246 29.974 29.700 0.046 0.000 0.970 186 E HN 0.202 nan 8.360 nan 0.000 0.486 187 G N 2.507 111.368 108.800 0.100 0.000 3.450 187 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.668 187 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.668 187 G C -0.592 174.346 174.900 0.062 0.000 0.941 187 G CA -0.057 45.095 45.100 0.086 0.000 0.766 187 G HN 0.234 nan 8.290 nan 0.000 0.451 188 K N 0.693 121.139 120.400 0.076 0.000 6.310 188 K HA -0.047 4.273 4.320 -0.000 0.000 0.657 188 K C -0.119 176.625 176.600 0.240 0.000 2.391 188 K CA 1.689 58.056 56.287 0.134 0.000 1.744 188 K CB 0.003 32.568 32.500 0.109 0.000 1.874 188 K HN 1.020 nan 8.250 nan 0.000 0.277 189 D N -0.383 120.117 120.400 0.166 0.000 2.764 189 D HA 0.239 4.879 4.640 -0.000 0.000 0.293 189 D C -1.092 175.286 176.300 0.130 0.000 1.287 189 D CA 0.055 54.153 54.000 0.164 0.000 0.768 189 D CB 1.188 42.068 40.800 0.133 0.000 1.288 189 D HN 0.362 nan 8.370 nan 0.000 0.426 190 S N -0.463 115.330 115.700 0.155 0.000 2.645 190 S HA 0.741 5.211 4.470 -0.000 0.000 0.266 190 S C 0.149 174.800 174.600 0.086 0.000 1.258 190 S CA -0.459 57.819 58.200 0.131 0.000 0.990 190 S CB 1.442 64.762 63.200 0.199 0.000 0.967 190 S HN 0.718 nan 8.310 nan 0.000 0.556 191 c N -0.053 118.600 118.600 0.090 0.000 3.293 191 c HA 0.527 5.097 4.570 -0.000 0.000 0.362 191 c C -1.357 172.812 174.090 0.133 0.000 1.539 191 c CA -0.508 55.873 56.329 0.085 0.000 1.201 191 c CB 0.704 43.248 42.510 0.057 0.000 1.770 191 c HN 1.007 nan 8.230 nan 0.000 0.440 192 Q N 0.601 120.494 119.800 0.155 0.000 2.315 192 Q HA 0.431 4.771 4.340 -0.000 0.000 0.289 192 Q C 0.972 177.164 176.000 0.320 0.000 1.044 192 Q CA 2.173 58.106 55.803 0.217 0.000 0.920 192 Q CB 0.387 29.259 28.738 0.223 0.000 1.214 192 Q HN 1.556 nan 8.270 nan 0.000 0.392 193 G N 2.426 111.407 108.800 0.301 0.000 2.213 193 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.226 193 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.226 193 G C 0.438 175.568 174.900 0.384 0.000 0.992 193 G CA 0.134 45.458 45.100 0.373 0.000 0.632 193 G HN 0.624 nan 8.290 nan 0.000 0.511 194 D N 0.857 121.421 120.400 0.272 0.000 2.360 194 D HA 0.258 4.898 4.640 -0.000 0.000 0.210 194 D C 1.232 177.653 176.300 0.202 0.000 1.047 194 D CA 0.504 54.642 54.000 0.229 0.000 0.854 194 D CB 0.295 41.195 40.800 0.166 0.000 0.936 194 D HN 0.297 nan 8.370 nan 0.000 0.514 195 S N -0.468 115.354 115.700 0.204 0.000 2.563 195 S HA 0.312 4.782 4.470 -0.000 0.000 0.294 195 S C 1.470 176.127 174.600 0.094 0.000 1.279 195 S CA 0.943 59.260 58.200 0.195 0.000 1.069 195 S CB 0.744 64.148 63.200 0.341 0.000 0.828 195 S HN 0.486 nan 8.310 nan 0.000 0.497 196 G N 2.665 111.507 108.800 0.071 0.000 2.213 196 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.226 196 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.226 196 G C 0.439 175.384 174.900 0.075 0.000 0.992 196 G CA -0.140 44.970 45.100 0.017 0.000 0.632 196 G HN 1.105 nan 8.290 nan 0.000 0.511 197 G N 0.900 109.772 108.800 0.119 0.000 2.667 197 G HA2 0.546 4.506 3.960 -0.000 0.000 0.250 197 G HA3 0.546 4.506 3.960 -0.000 0.000 0.250 197 G C -1.918 173.061 174.900 0.131 0.000 1.212 197 G CA -0.111 45.067 45.100 0.130 0.000 0.874 197 G HN 0.355 nan 8.290 nan 0.000 0.561 198 P HA 0.321 nan 4.420 nan 0.000 0.286 198 P C -0.829 176.494 177.300 0.039 0.000 1.261 198 P CA -0.452 62.706 63.100 0.097 0.000 0.821 198 P CB 1.992 33.789 31.700 0.162 0.000 1.013 199 V N 3.946 123.840 119.914 -0.034 0.000 2.305 199 V HA 0.158 4.277 4.120 -0.000 0.000 0.275 199 V C 0.153 176.185 176.094 -0.103 0.000 1.020 199 V CA -0.618 61.602 62.300 -0.134 0.000 0.811 199 V CB 1.639 33.272 31.823 -0.318 0.000 1.031 199 V HN 0.268 nan 8.190 nan 0.000 0.439 200 V N 4.462 124.330 119.914 -0.077 0.000 2.394 200 V HA 0.453 4.573 4.120 -0.000 0.000 0.282 200 V C -0.017 176.038 176.094 -0.064 0.000 1.031 200 V CA -0.276 61.968 62.300 -0.094 0.000 0.881 200 V CB 1.521 33.267 31.823 -0.129 0.000 0.982 200 V HN 0.930 nan 8.190 nan 0.000 0.451 201 c N 4.422 122.983 118.600 -0.064 0.000 2.507 201 c HA 0.476 5.045 4.570 -0.000 0.000 0.319 201 c C 0.892 174.962 174.090 -0.035 0.000 1.208 201 c CA -1.104 55.198 56.329 -0.045 0.000 1.619 201 c CB 1.134 43.614 42.510 -0.051 0.000 2.230 201 c HN 0.966 nan 8.230 nan 0.000 0.492 202 N N 1.203 119.892 118.700 -0.019 0.000 2.661 202 N HA -0.221 4.519 4.740 -0.000 0.000 0.249 202 N C 0.986 176.486 175.510 -0.016 0.000 1.142 202 N CA 1.971 55.013 53.050 -0.013 0.000 0.727 202 N CB -1.205 37.274 38.487 -0.013 0.000 1.099 202 N HN 1.680 nan 8.380 nan 0.000 0.558 203 G N -1.254 107.531 108.800 -0.025 0.000 2.132 203 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.234 203 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.234 203 G C -0.109 174.747 174.900 -0.073 0.000 0.989 203 G CA 0.676 45.755 45.100 -0.036 0.000 0.676 203 G HN 0.569 nan 8.290 nan 0.000 0.522 210 Q N 2.372 122.149 119.800 -0.039 0.000 2.396 210 Q HA 0.516 4.856 4.340 -0.000 0.000 0.209 210 Q C 0.630 176.639 176.000 0.015 0.000 0.906 210 Q CA 0.829 56.626 55.803 -0.010 0.000 0.927 210 Q CB 1.684 30.404 28.738 -0.029 0.000 1.069 210 Q HN 0.762 nan 8.270 nan 0.000 0.523 211 G N 0.141 108.943 108.800 0.002 0.000 2.690 211 G HA2 0.659 4.619 3.960 -0.000 0.000 0.293 211 G HA3 0.659 4.619 3.960 -0.000 0.000 0.293 211 G C -1.374 173.587 174.900 0.102 0.000 1.399 211 G CA -0.582 44.553 45.100 0.059 0.000 0.890 211 G HN 0.016 nan 8.290 nan 0.000 0.485 212 I N 0.980 121.668 120.570 0.196 0.000 2.465 212 I HA 0.351 4.521 4.170 -0.000 0.000 0.291 212 I C 0.217 176.520 176.117 0.311 0.000 1.014 212 I CA -1.225 60.192 61.300 0.194 0.000 1.093 212 I CB 2.166 40.236 38.000 0.117 0.000 1.267 212 I HN 0.365 nan 8.210 nan 0.000 0.431 213 V N 5.346 125.452 119.914 0.320 0.000 2.508 213 V HA 0.242 4.362 4.120 -0.000 0.000 0.281 213 V C 0.409 176.593 176.094 0.149 0.000 1.041 213 V CA 0.947 63.392 62.300 0.241 0.000 1.016 213 V CB 1.450 33.436 31.823 0.271 0.000 0.984 213 V HN 0.948 nan 8.190 nan 0.000 0.478 214 S N 5.462 121.180 115.700 0.031 0.000 3.200 214 S HA 0.504 4.974 4.470 -0.000 0.000 0.209 214 S C 0.009 174.741 174.600 0.220 0.000 0.869 214 S CA 0.232 58.590 58.200 0.264 0.000 0.820 214 S CB 0.343 63.691 63.200 0.247 0.000 0.834 214 S HN 1.049 nan 8.310 nan 0.000 0.622 215 W N 0.149 121.364 121.300 -0.141 0.000 2.961 215 W HA 0.665 5.325 4.660 -0.000 0.000 0.368 215 W C -0.506 175.901 176.519 -0.187 0.000 1.213 215 W CA -0.468 56.772 57.345 -0.175 0.000 1.173 215 W CB 0.381 29.725 29.460 -0.193 0.000 1.487 215 W HN 0.655 nan 8.180 nan 0.000 0.585 216 G N -0.276 108.534 108.800 0.018 0.000 2.368 216 G HA2 0.460 4.420 3.960 -0.000 0.000 0.293 216 G HA3 0.460 4.420 3.960 -0.000 0.000 0.293 216 G C -2.660 172.352 174.900 0.187 0.000 1.467 216 G CA -0.933 44.067 45.100 -0.168 0.000 0.804 216 G HN 0.464 nan 8.290 nan 0.000 0.535 220 c N 1.255 119.907 118.600 0.086 0.000 2.987 220 c HA 0.794 5.364 4.570 -0.000 0.000 0.262 220 c C -0.085 174.049 174.090 0.073 0.000 1.531 220 c CA -0.526 55.847 56.329 0.074 0.000 1.571 220 c CB -1.511 41.032 42.510 0.056 0.000 2.381 220 c HN 0.581 nan 8.230 nan 0.000 0.519 221 Q N 0.048 119.894 119.800 0.077 0.000 2.994 221 Q HA 0.173 4.513 4.340 -0.000 0.000 0.287 221 Q C -1.391 174.636 176.000 0.046 0.000 0.916 221 Q CA -0.596 55.246 55.803 0.065 0.000 0.806 221 Q CB 1.468 30.259 28.738 0.089 0.000 1.711 221 Q HN 0.500 nan 8.270 nan 0.000 0.477 222 K N 0.932 121.349 120.400 0.028 0.000 2.350 222 K HA 0.149 4.469 4.320 -0.000 0.000 0.279 222 K C 0.249 176.836 176.600 -0.021 0.000 1.027 222 K CA 0.644 56.937 56.287 0.010 0.000 0.969 222 K CB 0.169 32.672 32.500 0.005 0.000 0.954 222 K HN 0.717 nan 8.250 nan 0.000 0.474 223 N N 1.311 119.986 118.700 -0.042 0.000 2.863 223 N HA -0.153 4.587 4.740 -0.000 0.000 0.245 223 N C -1.456 173.930 175.510 -0.206 0.000 1.001 223 N CA 1.123 54.107 53.050 -0.110 0.000 0.901 223 N CB -0.166 38.249 38.487 -0.120 0.000 1.124 223 N HN 0.424 nan 8.380 nan 0.000 0.582 224 K N 0.264 120.591 120.400 -0.121 0.000 2.530 224 K HA 0.401 4.721 4.320 -0.000 0.000 0.230 224 K C -2.667 173.948 176.600 0.025 0.000 1.002 224 K CA -1.392 54.825 56.287 -0.118 0.000 1.014 224 K CB 1.702 34.248 32.500 0.076 0.000 1.286 224 K HN 0.151 nan 8.250 nan 0.000 0.480 225 P HA 0.206 nan 4.420 nan 0.000 0.287 225 P C 0.214 177.567 177.300 0.088 0.000 1.270 225 P CA -0.453 62.680 63.100 0.054 0.000 0.844 225 P CB 1.197 32.898 31.700 0.001 0.000 1.068 226 G N 0.852 109.671 108.800 0.032 0.000 2.353 226 G HA2 0.311 4.271 3.960 -0.000 0.000 0.239 226 G HA3 0.311 4.271 3.960 -0.000 0.000 0.239 226 G C -0.255 174.416 174.900 -0.382 0.000 1.295 226 G CA -0.239 44.713 45.100 -0.247 0.000 0.884 226 G HN 0.338 nan 8.290 nan 0.000 0.537 227 V N 2.742 122.195 119.914 -0.769 0.000 2.427 227 V HA 0.434 4.554 4.120 -0.000 0.000 0.286 227 V C -0.703 174.974 176.094 -0.694 0.000 1.034 227 V CA -0.522 61.370 62.300 -0.680 0.000 0.893 227 V CB 0.628 31.713 31.823 -1.230 0.000 0.982 227 V HN 0.623 nan 8.190 nan 0.000 0.452 228 Y N 0.833 121.077 120.300 -0.093 0.000 2.499 228 Y HA 0.458 5.008 4.550 -0.000 0.000 0.347 228 Y C 0.816 176.755 175.900 0.066 0.000 0.987 228 Y CA -0.894 57.206 58.100 0.000 0.000 1.044 228 Y CB 1.849 40.308 38.460 -0.001 0.000 1.245 228 Y HN 0.534 nan 8.280 nan 0.000 0.461 229 T N 2.564 117.253 114.554 0.224 0.000 2.888 229 T HA 0.027 4.377 4.350 -0.000 0.000 0.301 229 T C 0.045 174.876 174.700 0.218 0.000 1.001 229 T CA -0.366 61.856 62.100 0.204 0.000 1.147 229 T CB 0.141 69.088 68.868 0.132 0.000 0.931 229 T HN 0.380 nan 8.240 nan 0.000 0.541 230 K N 3.793 124.339 120.400 0.243 0.000 2.171 230 K HA 0.190 4.510 4.320 -0.000 0.000 0.274 230 K C 0.906 177.660 176.600 0.257 0.000 1.110 230 K CA -0.318 56.086 56.287 0.196 0.000 0.952 230 K CB -0.060 32.521 32.500 0.135 0.000 1.309 230 K HN 0.387 nan 8.250 nan 0.000 0.414 231 V N 3.612 123.655 119.914 0.215 0.000 2.626 231 V HA -0.289 3.831 4.120 -0.000 0.000 0.252 231 V C 2.258 178.471 176.094 0.199 0.000 1.067 231 V CA 1.597 64.054 62.300 0.261 0.000 1.081 231 V CB -0.905 31.012 31.823 0.158 0.000 0.686 231 V HN 0.997 nan 8.190 nan 0.000 0.468 232 c N 0.389 119.049 118.600 0.101 0.000 2.410 232 c HA -0.102 4.468 4.570 -0.000 0.000 0.281 232 c C 2.316 176.408 174.090 0.003 0.000 1.318 232 c CA 0.591 56.949 56.329 0.049 0.000 1.776 232 c CB -1.641 40.881 42.510 0.021 0.000 1.942 232 c HN 0.564 nan 8.230 nan 0.000 0.508 233 N N 0.377 119.029 118.700 -0.080 0.000 2.453 233 N HA -0.017 4.723 4.740 -0.000 0.000 0.183 233 N C 0.785 176.034 175.510 -0.434 0.000 1.041 233 N CA 1.176 54.031 53.050 -0.324 0.000 0.900 233 N CB -0.423 37.717 38.487 -0.579 0.000 0.961 233 N HN 0.781 nan 8.380 nan 0.000 0.443 234 Y N -1.299 119.071 120.300 0.117 0.000 2.500 234 Y HA 0.273 4.823 4.550 -0.000 0.000 0.246 234 Y C 1.794 177.833 175.900 0.233 0.000 1.146 234 Y CA -0.327 57.904 58.100 0.219 0.000 1.230 234 Y CB 0.159 38.781 38.460 0.270 0.000 1.214 234 Y HN -0.222 nan 8.280 nan 0.000 0.526 235 V N 0.722 120.768 119.914 0.219 0.000 2.282 235 V HA -0.388 3.732 4.120 -0.000 0.000 0.249 235 V C 1.486 177.644 176.094 0.107 0.000 1.057 235 V CA 2.651 65.034 62.300 0.139 0.000 1.032 235 V CB -0.542 31.325 31.823 0.073 0.000 0.645 235 V HN 0.503 nan 8.190 nan 0.000 0.447 236 N N -1.445 117.320 118.700 0.108 0.000 2.309 236 N HA -0.194 4.546 4.740 -0.000 0.000 0.182 236 N C 1.427 176.997 175.510 0.100 0.000 1.018 236 N CA 1.294 54.388 53.050 0.073 0.000 0.876 236 N CB -0.281 38.246 38.487 0.068 0.000 0.972 236 N HN 0.715 nan 8.380 nan 0.000 0.434 237 W N 1.558 122.891 121.300 0.054 0.000 2.381 237 W HA 0.068 4.728 4.660 -0.000 0.000 0.301 237 W C 1.484 177.989 176.519 -0.023 0.000 1.205 237 W CA 0.886 58.258 57.345 0.045 0.000 1.285 237 W CB -0.246 29.316 29.460 0.171 0.000 1.133 237 W HN -0.046 nan 8.180 nan 0.000 0.521 238 I N 0.370 120.878 120.570 -0.103 0.000 2.179 238 I HA -0.342 3.828 4.170 -0.000 0.000 0.242 238 I C 2.493 178.360 176.117 -0.418 0.000 1.088 238 I CA 1.741 62.827 61.300 -0.356 0.000 1.357 238 I CB -0.835 37.123 38.000 -0.070 0.000 1.051 238 I HN 0.014 nan 8.210 nan 0.000 0.409 239 Q N 0.482 120.142 119.800 -0.233 0.000 2.061 239 Q HA -0.287 4.053 4.340 -0.000 0.000 0.204 239 Q C 2.292 178.133 176.000 -0.266 0.000 0.984 239 Q CA 1.902 57.577 55.803 -0.214 0.000 0.846 239 Q CB -0.201 28.469 28.738 -0.114 0.000 0.902 239 Q HN 0.388 nan 8.270 nan 0.000 0.421 240 Q N -0.908 118.737 119.800 -0.259 0.000 2.119 240 Q HA -0.147 4.193 4.340 -0.000 0.000 0.201 240 Q C 1.597 177.385 176.000 -0.352 0.000 0.972 240 Q CA 1.838 57.497 55.803 -0.240 0.000 0.847 240 Q CB 0.058 28.698 28.738 -0.164 0.000 0.903 240 Q HN 0.406 nan 8.270 nan 0.000 0.433 241 T N 1.226 115.427 114.554 -0.589 0.000 2.851 241 T HA 0.024 4.374 4.350 -0.000 0.000 0.262 241 T C 1.952 176.260 174.700 -0.653 0.000 1.043 241 T CA 0.845 62.562 62.100 -0.637 0.000 1.140 241 T CB -0.063 68.215 68.868 -0.983 0.000 0.872 241 T HN 0.239 nan 8.240 nan 0.000 0.446 242 I N 1.513 121.579 120.570 -0.840 0.000 2.179 242 I HA -0.168 4.002 4.170 -0.000 0.000 0.242 242 I C 2.871 178.775 176.117 -0.355 0.000 1.088 242 I CA 1.224 61.945 61.300 -0.966 0.000 1.357 242 I CB -0.416 37.040 38.000 -0.908 0.000 1.051 242 I HN 0.189 nan 8.210 nan 0.000 0.409 243 A N 0.408 123.070 122.820 -0.264 0.000 2.014 243 A HA 0.105 4.425 4.320 -0.000 0.000 0.218 243 A C 2.263 179.799 177.584 -0.080 0.000 1.163 243 A CA 1.340 53.303 52.037 -0.124 0.000 0.652 243 A CB -0.453 18.481 19.000 -0.111 0.000 0.808 243 A HN 0.416 nan 8.150 nan 0.000 0.449 244 A N -0.824 121.929 122.820 -0.111 0.000 2.307 244 A HA 0.275 4.595 4.320 -0.000 0.000 0.218 244 A C 0.634 178.215 177.584 -0.005 0.000 1.228 244 A CA -0.176 51.827 52.037 -0.057 0.000 0.857 244 A CB -0.117 18.838 19.000 -0.075 0.000 0.897 244 A HN 0.483 nan 8.150 nan 0.000 0.495 245 N N 0.000 118.728 118.700 0.046 0.000 1.763 245 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 245 N CA 0.000 53.148 53.050 0.163 0.000 0.885 245 N CB 0.000 38.658 38.487 0.285 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667