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 1j6x_1_B DATA FIRST_RESID 2 DATA SEQUENCE KXNVESFNLD HTKVKAPYVR IADRKKGVNG DLIVKYDVRF KQPNRDHXDX DATA SEQUENCE PSLHSLEHLV AEIIRNHANY VVDWSPXGCQ TGFYLTVLNH DNYTEILEVL DATA SEQUENCE EKTXQDVLKA KEVPASNEKQ CGWAANHTLE GAQNLARAFL DKRAEWSEVG DATA SEQUENCE V VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.629 176.600 0.048 0.000 0.988 2 K CA 0.000 56.310 56.287 0.038 0.000 0.838 2 K CB 0.000 32.514 32.500 0.024 0.000 1.064 5 V N 2.990 122.791 119.914 -0.188 0.000 2.435 5 V HA 0.300 4.422 4.120 0.002 0.000 0.290 5 V C 1.450 177.392 176.094 -0.254 0.000 1.030 5 V CA -0.445 61.621 62.300 -0.390 0.000 0.881 5 V CB 2.022 33.234 31.823 -1.019 0.000 0.983 5 V HN 0.152 nan 8.190 nan 0.000 0.445 6 E N 3.381 123.473 120.200 -0.180 0.000 2.049 6 E HA -0.222 4.129 4.350 0.002 0.000 0.198 6 E C 2.187 178.807 176.600 0.034 0.000 1.007 6 E CA 2.206 58.569 56.400 -0.062 0.000 0.809 6 E CB -0.034 29.627 29.700 -0.065 0.000 0.749 6 E HN 0.861 nan 8.360 nan 0.000 0.450 7 S N -0.300 115.431 115.700 0.052 0.000 2.469 7 S HA -0.100 4.371 4.470 0.002 0.000 0.238 7 S C 1.753 176.625 174.600 0.454 0.000 0.998 7 S CA 0.612 58.974 58.200 0.271 0.000 0.957 7 S CB -0.522 62.910 63.200 0.386 0.000 0.764 7 S HN 0.169 nan 8.310 nan 0.000 0.514 8 F N 2.333 122.356 119.950 0.122 0.000 2.699 8 F HA 0.251 4.779 4.527 0.002 0.000 0.298 8 F C 1.630 177.479 175.800 0.081 0.000 1.154 8 F CA -0.417 57.630 58.000 0.078 0.000 1.457 8 F CB -1.417 37.603 39.000 0.033 0.000 1.106 8 F HN 0.377 nan 8.300 nan 0.000 0.585 9 N N -0.453 118.407 118.700 0.267 0.000 2.299 9 N HA 0.048 4.789 4.740 0.002 0.000 0.187 9 N C 0.175 175.777 175.510 0.153 0.000 1.099 9 N CA -0.170 52.980 53.050 0.166 0.000 0.867 9 N CB 0.532 39.083 38.487 0.107 0.000 0.974 9 N HN 0.008 nan 8.380 nan 0.000 0.477 10 L N 1.205 122.556 121.223 0.213 0.000 2.305 10 L HA 0.225 4.566 4.340 0.002 0.000 0.281 10 L C -0.395 176.622 176.870 0.246 0.000 1.085 10 L CA -0.317 54.624 54.840 0.167 0.000 0.813 10 L CB 0.751 42.878 42.059 0.113 0.000 1.157 10 L HN -0.063 nan 8.230 nan 0.000 0.436 11 D N 2.878 123.363 120.400 0.141 0.000 2.402 11 D HA 0.034 4.675 4.640 0.002 0.000 0.235 11 D C 0.793 177.193 176.300 0.166 0.000 1.226 11 D CA 0.037 54.129 54.000 0.153 0.000 0.918 11 D CB 0.452 41.299 40.800 0.077 0.000 1.043 11 D HN 0.634 nan 8.370 nan 0.000 0.506 12 H N 0.931 120.039 119.070 0.063 0.000 2.489 12 H HA -0.116 4.441 4.556 0.002 0.000 0.295 12 H C 2.063 177.431 175.328 0.068 0.000 1.082 12 H CA 1.840 57.935 56.048 0.079 0.000 1.295 12 H CB 0.037 29.845 29.762 0.075 0.000 1.380 12 H HN 0.435 nan 8.280 nan 0.000 0.548 13 T N -2.109 112.539 114.554 0.157 0.000 3.085 13 T HA -0.004 4.347 4.350 0.002 0.000 0.263 13 T C 1.409 176.151 174.700 0.069 0.000 1.127 13 T CA 0.593 62.752 62.100 0.099 0.000 1.103 13 T CB 0.138 69.048 68.868 0.070 0.000 0.921 13 T HN 0.313 nan 8.240 nan 0.000 0.510 14 K N 1.143 121.575 120.400 0.054 0.000 2.355 14 K HA 0.293 4.614 4.320 0.002 0.000 0.198 14 K C 0.692 177.293 176.600 0.003 0.000 1.039 14 K CA -0.041 56.261 56.287 0.025 0.000 1.075 14 K CB 0.910 33.417 32.500 0.012 0.000 0.870 14 K HN 0.451 nan 8.250 nan 0.000 0.540 15 V N 0.227 120.143 119.914 0.002 0.000 2.953 15 V HA 0.304 4.425 4.120 0.002 0.000 0.304 15 V C -0.264 175.876 176.094 0.076 0.000 1.073 15 V CA -0.754 61.524 62.300 -0.038 0.000 1.064 15 V CB 1.165 32.948 31.823 -0.066 0.000 1.047 15 V HN 0.022 nan 8.190 nan 0.000 0.478 16 K N 2.598 123.058 120.400 0.101 0.000 2.521 16 K HA 0.713 5.034 4.320 0.002 0.000 0.248 16 K C -0.075 176.712 176.600 0.311 0.000 0.978 16 K CA -0.209 56.176 56.287 0.165 0.000 0.947 16 K CB 0.882 33.442 32.500 0.099 0.000 1.165 16 K HN 1.194 nan 8.250 nan 0.000 0.445 17 A N 4.853 127.846 122.820 0.288 0.000 2.425 17 A HA 0.379 4.700 4.320 0.002 0.000 0.242 17 A C -2.195 175.485 177.584 0.160 0.000 1.077 17 A CA -0.933 51.237 52.037 0.222 0.000 0.781 17 A CB -0.191 18.874 19.000 0.109 0.000 1.020 17 A HN 0.628 nan 8.150 nan 0.000 0.494 18 P HA 0.570 nan 4.420 nan 0.000 0.284 18 P C -1.474 175.910 177.300 0.140 0.000 1.258 18 P CA 0.095 63.236 63.100 0.068 0.000 0.824 18 P CB 1.038 32.749 31.700 0.019 0.000 1.038 19 Y N -1.448 118.907 120.300 0.092 0.000 2.713 19 Y HA 0.625 5.176 4.550 0.002 0.000 0.335 19 Y C -1.986 173.976 175.900 0.104 0.000 1.222 19 Y CA -1.479 56.673 58.100 0.086 0.000 1.061 19 Y CB 0.364 38.891 38.460 0.111 0.000 1.314 19 Y HN 0.077 nan 8.280 nan 0.000 0.453 20 V N 2.942 123.155 119.914 0.498 0.000 2.409 20 V HA 0.565 4.686 4.120 0.002 0.000 0.290 20 V C -0.510 175.966 176.094 0.637 0.000 1.017 20 V CA -0.657 61.912 62.300 0.447 0.000 0.841 20 V CB 1.209 33.185 31.823 0.254 0.000 1.003 20 V HN 0.818 nan 8.190 nan 0.000 0.426 21 R N 4.559 125.430 120.500 0.619 0.000 2.514 21 R HA 0.608 4.949 4.340 0.002 0.000 0.301 21 R C -0.664 175.899 176.300 0.439 0.000 0.962 21 R CA -0.846 55.517 56.100 0.438 0.000 0.882 21 R CB 1.456 31.928 30.300 0.287 0.000 1.143 21 R HN 0.681 nan 8.270 nan 0.000 0.452 22 I N 4.918 125.672 120.570 0.307 0.000 2.460 22 I HA -0.013 4.158 4.170 0.002 0.000 0.297 22 I C 1.155 177.300 176.117 0.048 0.000 1.139 22 I CA 0.211 61.584 61.300 0.121 0.000 1.340 22 I CB 1.101 39.138 38.000 0.062 0.000 1.444 22 I HN 0.808 nan 8.210 nan 0.000 0.557 23 A N 4.525 127.377 122.820 0.053 0.000 2.021 23 A HA 0.030 4.351 4.320 0.002 0.000 0.216 23 A C 0.498 178.081 177.584 -0.002 0.000 1.163 23 A CA 0.883 52.971 52.037 0.086 0.000 0.676 23 A CB 0.019 19.160 19.000 0.235 0.000 0.818 23 A HN 0.680 nan 8.150 nan 0.000 0.453 24 D N -2.378 117.979 120.400 -0.073 0.000 2.722 24 D HA 0.397 5.038 4.640 0.002 0.000 0.231 24 D C -1.336 174.902 176.300 -0.104 0.000 1.218 24 D CA -0.384 53.568 54.000 -0.081 0.000 0.753 24 D CB 0.903 41.650 40.800 -0.088 0.000 1.471 24 D HN 0.132 nan 8.370 nan 0.000 0.455 25 R N 2.269 122.725 120.500 -0.073 0.000 2.502 25 R HA 0.558 4.899 4.340 0.002 0.000 0.300 25 R C -0.622 175.652 176.300 -0.043 0.000 0.984 25 R CA -0.841 55.223 56.100 -0.060 0.000 0.882 25 R CB 1.994 32.266 30.300 -0.046 0.000 1.180 25 R HN 0.142 nan 8.270 nan 0.000 0.444 26 K N 2.338 122.717 120.400 -0.036 0.000 2.324 26 K HA 0.329 4.650 4.320 0.002 0.000 0.253 26 K C -0.896 175.695 176.600 -0.016 0.000 0.932 26 K CA -0.833 55.438 56.287 -0.028 0.000 0.799 26 K CB 2.788 35.269 32.500 -0.031 0.000 1.154 26 K HN 0.259 nan 8.250 nan 0.000 0.425 27 K N 1.470 121.863 120.400 -0.012 0.000 2.274 27 K HA 0.348 4.669 4.320 0.002 0.000 0.262 27 K C -0.081 176.517 176.600 -0.005 0.000 0.961 27 K CA -0.554 55.730 56.287 -0.006 0.000 0.833 27 K CB 1.419 33.915 32.500 -0.006 0.000 1.102 27 K HN 0.789 nan 8.250 nan 0.000 0.436 28 G N 1.385 110.185 108.800 -0.000 0.000 2.651 28 G HA2 -0.008 3.953 3.960 0.002 0.000 0.260 28 G HA3 -0.008 3.953 3.960 0.002 0.000 0.260 28 G C 0.801 175.701 174.900 -0.000 0.000 1.216 28 G CA -0.559 44.541 45.100 0.000 0.000 0.913 28 G HN 0.519 nan 8.290 nan 0.000 0.535 29 V N 0.382 120.296 119.914 -0.000 0.000 2.469 29 V HA -0.154 3.967 4.120 0.002 0.000 0.251 29 V C 1.973 178.068 176.094 0.002 0.000 1.064 29 V CA 2.064 64.364 62.300 -0.000 0.000 1.066 29 V CB -0.405 31.418 31.823 -0.000 0.000 0.667 29 V HN 0.658 nan 8.190 nan 0.000 0.461 30 N N -0.091 118.611 118.700 0.004 0.000 2.461 30 N HA 0.104 4.845 4.740 0.002 0.000 0.188 30 N C 1.431 176.944 175.510 0.006 0.000 1.134 30 N CA 1.001 54.055 53.050 0.006 0.000 0.878 30 N CB 0.770 39.261 38.487 0.008 0.000 0.972 30 N HN 0.693 nan 8.380 nan 0.000 0.456 31 G N 0.641 109.444 108.800 0.005 0.000 2.195 31 G HA2 -0.216 3.745 3.960 0.002 0.000 0.246 31 G HA3 -0.216 3.745 3.960 0.002 0.000 0.246 31 G C -0.216 174.689 174.900 0.008 0.000 0.984 31 G CA -0.231 44.872 45.100 0.005 0.000 0.633 31 G HN 0.266 nan 8.290 nan 0.000 0.525 32 D N 0.349 120.755 120.400 0.012 0.000 2.414 32 D HA 0.417 5.058 4.640 0.002 0.000 0.242 32 D C 0.309 176.619 176.300 0.016 0.000 1.129 32 D CA 0.076 54.086 54.000 0.018 0.000 0.885 32 D CB 1.670 42.484 40.800 0.024 0.000 1.198 32 D HN 0.277 nan 8.370 nan 0.000 0.437 33 L N 3.314 124.548 121.223 0.019 0.000 2.295 33 L HA 0.444 4.785 4.340 0.002 0.000 0.285 33 L C -0.798 176.090 176.870 0.029 0.000 1.035 33 L CA -0.345 54.505 54.840 0.016 0.000 0.806 33 L CB 0.978 43.044 42.059 0.010 0.000 1.214 33 L HN 0.271 nan 8.230 nan 0.000 0.426 34 I N 5.605 126.186 120.570 0.018 0.000 2.406 34 I HA 0.480 4.651 4.170 0.002 0.000 0.290 34 I C -0.860 175.257 176.117 -0.000 0.000 0.999 34 I CA -0.792 60.523 61.300 0.026 0.000 1.124 34 I CB 1.867 39.876 38.000 0.014 0.000 1.289 34 I HN 0.263 nan 8.210 nan 0.000 0.441 35 V N 6.120 126.041 119.914 0.010 0.000 2.680 35 V HA 0.454 4.575 4.120 0.002 0.000 0.309 35 V C -0.287 175.737 176.094 -0.116 0.000 1.052 35 V CA -0.813 61.433 62.300 -0.090 0.000 0.908 35 V CB 2.303 34.065 31.823 -0.102 0.000 1.001 35 V HN 0.606 nan 8.190 nan 0.000 0.431 36 K N 2.541 122.805 120.400 -0.227 0.000 2.345 36 K HA 0.640 4.961 4.320 0.002 0.000 0.255 36 K C -1.961 174.528 176.600 -0.186 0.000 0.934 36 K CA -0.587 55.635 56.287 -0.108 0.000 0.801 36 K CB 1.717 34.164 32.500 -0.088 0.000 1.137 36 K HN 0.609 nan 8.250 nan 0.000 0.424 37 Y N 1.059 121.515 120.300 0.260 0.000 2.364 37 Y HA 0.151 4.701 4.550 0.001 0.000 0.340 37 Y C -0.200 175.877 175.900 0.296 0.000 0.975 37 Y CA -1.123 57.147 58.100 0.283 0.000 1.089 37 Y CB 1.530 40.149 38.460 0.264 0.000 1.192 37 Y HN 0.522 nan 8.280 nan 0.000 0.454 38 D N 3.081 123.723 120.400 0.403 0.000 2.441 38 D HA 0.172 4.813 4.640 0.002 0.000 0.221 38 D C -1.015 175.357 176.300 0.120 0.000 1.156 38 D CA -0.292 53.791 54.000 0.138 0.000 0.896 38 D CB 0.836 41.759 40.800 0.205 0.000 1.028 38 D HN 0.343 nan 8.370 nan 0.000 0.509 39 V N 4.074 123.993 119.914 0.009 0.000 2.288 39 V HA 0.485 4.607 4.120 0.002 0.000 0.266 39 V C -0.236 175.815 176.094 -0.073 0.000 1.048 39 V CA -0.909 61.400 62.300 0.015 0.000 0.842 39 V CB 0.432 32.327 31.823 0.119 0.000 1.064 39 V HN 0.370 nan 8.190 nan 0.000 0.472 40 R N 4.915 125.221 120.500 -0.322 0.000 2.248 40 R HA 0.446 4.787 4.340 0.002 0.000 0.328 40 R C 0.069 176.337 176.300 -0.054 0.000 1.067 40 R CA 0.090 55.958 56.100 -0.386 0.000 0.924 40 R CB 0.345 29.959 30.300 -1.144 0.000 1.013 40 R HN 0.753 nan 8.270 nan 0.000 0.454 41 F N 1.742 121.586 119.950 -0.176 0.000 2.220 41 F HA 0.192 4.720 4.527 0.002 0.000 0.290 41 F C 0.782 176.602 175.800 0.033 0.000 1.080 41 F CA 0.514 58.516 58.000 0.004 0.000 1.318 41 F CB 0.299 39.285 39.000 -0.024 0.000 1.063 41 F HN 0.165 nan 8.300 nan 0.000 0.498 42 K N 0.907 121.411 120.400 0.175 0.000 2.156 42 K HA 0.264 4.585 4.320 0.002 0.000 0.254 42 K C -0.823 175.822 176.600 0.074 0.000 0.950 42 K CA -0.848 55.506 56.287 0.110 0.000 0.849 42 K CB 1.384 33.939 32.500 0.092 0.000 1.100 42 K HN -0.126 nan 8.250 nan 0.000 0.434 43 Q N 2.645 122.496 119.800 0.084 0.000 2.271 43 Q HA 0.119 4.461 4.340 0.002 0.000 0.273 43 Q C -2.379 173.682 176.000 0.101 0.000 1.051 43 Q CA -1.329 54.532 55.803 0.097 0.000 0.901 43 Q CB 0.355 29.148 28.738 0.091 0.000 1.174 43 Q HN 0.129 nan 8.270 nan 0.000 0.385 44 P HA -0.152 nan 4.420 nan 0.000 0.257 44 P C -0.707 176.664 177.300 0.118 0.000 1.162 44 P CA 0.713 63.905 63.100 0.154 0.000 0.762 44 P CB 0.287 32.134 31.700 0.245 0.000 0.753 45 N N 1.311 120.069 118.700 0.097 0.000 2.753 45 N HA -0.226 4.515 4.740 0.002 0.000 0.251 45 N C 0.736 176.289 175.510 0.072 0.000 1.097 45 N CA 0.877 53.971 53.050 0.074 0.000 0.786 45 N CB -0.818 37.702 38.487 0.055 0.000 1.137 45 N HN 0.432 nan 8.380 nan 0.000 0.566 46 R N -0.254 120.292 120.500 0.076 0.000 2.435 46 R HA 0.271 4.612 4.340 0.002 0.000 0.221 46 R C -0.311 176.014 176.300 0.042 0.000 0.885 46 R CA 0.293 56.428 56.100 0.057 0.000 1.018 46 R CB 0.748 31.082 30.300 0.056 0.000 1.259 46 R HN 0.198 nan 8.270 nan 0.000 0.597 47 D N -1.523 118.910 120.400 0.055 0.000 2.738 47 D HA 0.221 4.862 4.640 0.002 0.000 0.308 47 D C -1.444 174.894 176.300 0.064 0.000 1.311 47 D CA -0.375 53.617 54.000 -0.013 0.000 0.799 47 D CB 1.139 41.929 40.800 -0.016 0.000 1.332 47 D HN 0.117 nan 8.370 nan 0.000 0.441 53 S N 0.291 115.970 115.700 -0.036 0.000 2.387 53 S HA -0.045 4.427 4.470 0.002 0.000 0.226 53 S C 1.739 176.363 174.600 0.040 0.000 1.026 53 S CA 1.201 59.404 58.200 0.004 0.000 0.972 53 S CB -0.340 62.872 63.200 0.020 0.000 0.814 53 S HN 0.268 nan 8.310 nan 0.000 0.477 54 L N 1.238 122.482 121.223 0.035 0.000 2.017 54 L HA -0.187 4.154 4.340 0.002 0.000 0.208 54 L C 2.457 179.451 176.870 0.207 0.000 1.073 54 L CA 1.817 56.708 54.840 0.085 0.000 0.745 54 L CB -0.438 41.587 42.059 -0.056 0.000 0.894 54 L HN 0.454 nan 8.230 nan 0.000 0.432 55 H N -1.203 117.847 119.070 -0.032 0.000 2.352 55 H HA -0.158 4.398 4.556 0.001 0.000 0.299 55 H C 2.149 177.452 175.328 -0.043 0.000 1.097 55 H CA 1.416 57.416 56.048 -0.079 0.000 1.311 55 H CB 0.328 29.884 29.762 -0.343 0.000 1.377 55 H HN 0.424 nan 8.280 nan 0.000 0.504 56 S N 0.447 116.108 115.700 -0.064 0.000 2.395 56 S HA -0.088 4.383 4.470 0.002 0.000 0.225 56 S C 1.989 176.614 174.600 0.043 0.000 1.027 56 S CA 0.580 58.762 58.200 -0.030 0.000 0.965 56 S CB -0.127 63.088 63.200 0.024 0.000 0.812 56 S HN 0.275 nan 8.310 nan 0.000 0.482 57 L N 2.234 123.504 121.223 0.077 0.000 2.275 57 L HA 0.032 4.373 4.340 0.002 0.000 0.215 57 L C 2.155 179.036 176.870 0.019 0.000 1.119 57 L CA 1.544 56.401 54.840 0.028 0.000 0.790 57 L CB -0.469 41.607 42.059 0.029 0.000 0.919 57 L HN 0.309 nan 8.230 nan 0.000 0.443 58 E N -1.440 118.896 120.200 0.227 0.000 2.046 58 E HA -0.226 4.125 4.350 0.002 0.000 0.190 58 E C 1.981 178.763 176.600 0.303 0.000 0.982 58 E CA 1.148 57.783 56.400 0.392 0.000 0.800 58 E CB -0.244 29.788 29.700 0.552 0.000 0.756 58 E HN 0.702 nan 8.360 nan 0.000 0.449 59 H N 0.344 119.477 119.070 0.106 0.000 2.293 59 H HA -0.098 4.460 4.556 0.003 0.000 0.300 59 H C 2.517 177.811 175.328 -0.057 0.000 1.082 59 H CA 1.262 57.333 56.048 0.039 0.000 1.308 59 H CB 0.097 29.867 29.762 0.013 0.000 1.375 59 H HN 0.181 nan 8.280 nan 0.000 0.495 60 L N 0.166 121.423 121.223 0.055 0.000 1.989 60 L HA -0.196 4.145 4.340 0.002 0.000 0.211 60 L C 2.660 179.420 176.870 -0.183 0.000 1.071 60 L CA 0.957 55.761 54.840 -0.060 0.000 0.749 60 L CB -0.336 41.688 42.059 -0.059 0.000 0.890 60 L HN 0.097 nan 8.230 nan 0.000 0.431 61 V N -0.261 119.445 119.914 -0.347 0.000 2.427 61 V HA -0.243 3.879 4.120 0.002 0.000 0.248 61 V C 2.699 178.405 176.094 -0.647 0.000 1.051 61 V CA 1.598 63.498 62.300 -0.666 0.000 1.048 61 V CB -0.897 30.120 31.823 -1.343 0.000 0.666 61 V HN 0.476 nan 8.190 nan 0.000 0.456 62 A N 0.071 122.605 122.820 -0.477 0.000 1.883 62 A HA -0.288 4.033 4.320 0.002 0.000 0.217 62 A C 2.213 179.704 177.584 -0.156 0.000 1.186 62 A CA 2.306 54.215 52.037 -0.214 0.000 0.624 62 A CB -0.477 18.532 19.000 0.015 0.000 0.822 62 A HN 0.563 nan 8.150 nan 0.000 0.444 63 E N -0.094 120.024 120.200 -0.137 0.000 2.046 63 E HA -0.055 4.296 4.350 0.002 0.000 0.190 63 E C 1.778 178.305 176.600 -0.122 0.000 0.982 63 E CA 1.237 57.572 56.400 -0.109 0.000 0.800 63 E CB -0.271 29.380 29.700 -0.083 0.000 0.756 63 E HN 0.627 nan 8.360 nan 0.000 0.449 64 I N 0.452 120.941 120.570 -0.135 0.000 2.286 64 I HA -0.158 4.013 4.170 0.002 0.000 0.245 64 I C 2.501 178.587 176.117 -0.052 0.000 1.104 64 I CA 0.681 61.925 61.300 -0.092 0.000 1.397 64 I CB -0.205 37.759 38.000 -0.060 0.000 1.072 64 I HN 0.205 nan 8.210 nan 0.000 0.417 65 I N 1.171 121.659 120.570 -0.137 0.000 2.264 65 I HA -0.317 3.854 4.170 0.002 0.000 0.248 65 I C 2.338 178.388 176.117 -0.112 0.000 1.111 65 I CA 1.567 62.799 61.300 -0.114 0.000 1.382 65 I CB -0.118 37.730 38.000 -0.254 0.000 1.060 65 I HN 0.164 nan 8.210 nan 0.000 0.418 66 R N 0.696 121.110 120.500 -0.143 0.000 2.357 66 R HA -0.051 4.290 4.340 0.002 0.000 0.202 66 R C 1.320 177.516 176.300 -0.174 0.000 1.047 66 R CA 0.416 56.424 56.100 -0.154 0.000 1.034 66 R CB -0.344 29.886 30.300 -0.117 0.000 0.875 66 R HN 0.501 nan 8.270 nan 0.000 0.473 67 N N -0.552 118.015 118.700 -0.222 0.000 2.415 67 N HA -0.020 4.721 4.740 0.002 0.000 0.174 67 N C 1.003 176.257 175.510 -0.427 0.000 1.048 67 N CA 0.830 53.675 53.050 -0.342 0.000 0.895 67 N CB 0.274 38.474 38.487 -0.479 0.000 1.036 67 N HN 0.376 nan 8.380 nan 0.000 0.449 68 H N -0.518 118.470 119.070 -0.136 0.000 2.575 68 H HA 0.476 5.033 4.556 0.002 0.000 0.267 68 H C 0.142 175.356 175.328 -0.190 0.000 0.966 68 H CA 0.120 56.091 56.048 -0.128 0.000 1.165 68 H CB 1.085 30.781 29.762 -0.109 0.000 1.433 68 H HN 0.046 nan 8.280 nan 0.000 0.544 69 A N 1.742 124.432 122.820 -0.216 0.000 2.488 69 A HA 0.241 4.562 4.320 0.002 0.000 0.298 69 A C 0.258 177.561 177.584 -0.469 0.000 1.044 69 A CA -0.824 50.900 52.037 -0.521 0.000 0.693 69 A CB 1.115 19.525 19.000 -0.984 0.000 1.272 69 A HN 0.285 nan 8.150 nan 0.000 0.402 70 N N 0.090 118.560 118.700 -0.384 0.000 2.280 70 N HA -0.014 4.727 4.740 0.002 0.000 0.192 70 N C 0.284 175.746 175.510 -0.080 0.000 1.109 70 N CA 1.002 53.958 53.050 -0.157 0.000 0.855 70 N CB -0.370 38.107 38.487 -0.017 0.000 0.974 70 N HN 0.747 nan 8.380 nan 0.000 0.482 71 Y N -1.819 118.491 120.300 0.017 0.000 2.555 71 Y HA 0.561 5.113 4.550 0.002 0.000 0.259 71 Y C -0.118 175.808 175.900 0.043 0.000 1.179 71 Y CA -1.349 56.775 58.100 0.039 0.000 1.230 71 Y CB -0.400 38.100 38.460 0.066 0.000 1.146 71 Y HN -0.226 nan 8.280 nan 0.000 0.526 72 V N 1.578 121.483 119.914 -0.016 0.000 2.488 72 V HA 0.037 4.158 4.120 0.002 0.000 0.277 72 V C 0.907 177.061 176.094 0.101 0.000 1.046 72 V CA -0.106 62.240 62.300 0.078 0.000 0.986 72 V CB 1.452 33.264 31.823 -0.018 0.000 0.989 72 V HN 0.351 nan 8.190 nan 0.000 0.475 73 V N 3.469 123.470 119.914 0.144 0.000 2.672 73 V HA 0.172 4.293 4.120 0.002 0.000 0.242 73 V C 0.451 176.613 176.094 0.114 0.000 1.059 73 V CA 1.098 63.466 62.300 0.114 0.000 1.081 73 V CB 0.227 32.118 31.823 0.113 0.000 0.752 73 V HN 1.033 nan 8.190 nan 0.000 0.472 74 D N -2.472 118.022 120.400 0.156 0.000 2.648 74 D HA 0.278 4.919 4.640 0.002 0.000 0.244 74 D C -2.050 174.419 176.300 0.282 0.000 1.244 74 D CA -0.526 53.579 54.000 0.175 0.000 0.772 74 D CB 1.687 42.562 40.800 0.125 0.000 1.379 74 D HN 0.073 nan 8.370 nan 0.000 0.428 75 W N 3.695 125.038 121.300 0.072 0.000 2.664 75 W HA 0.581 5.241 4.660 0.000 0.000 0.314 75 W C -1.985 174.607 176.519 0.122 0.000 1.010 75 W CA -0.492 56.896 57.345 0.072 0.000 1.306 75 W CB 1.455 30.901 29.460 -0.022 0.000 1.254 75 W HN 0.315 nan 8.180 nan 0.000 0.404 76 S N 7.060 122.672 115.700 -0.146 0.000 2.526 76 S HA 0.578 5.049 4.470 0.002 0.000 0.293 76 S C -2.229 172.335 174.600 -0.062 0.000 1.092 76 S CA -0.921 57.262 58.200 -0.028 0.000 0.980 76 S CB 2.877 66.108 63.200 0.051 0.000 1.048 76 S HN 0.317 nan 8.310 nan 0.000 0.483 80 C N 0.999 120.250 119.300 -0.081 0.000 2.539 80 C HA 0.414 4.875 4.460 0.002 0.000 0.271 80 C C 1.712 176.630 174.990 -0.120 0.000 1.412 80 C CA 0.672 59.642 59.018 -0.080 0.000 1.729 80 C CB -1.195 26.528 27.740 -0.029 0.000 1.739 80 C HN 0.595 nan 8.230 nan 0.000 0.570 81 Q N 0.423 120.114 119.800 -0.181 0.000 2.439 81 Q HA -0.257 4.084 4.340 0.002 0.000 0.247 81 Q C 1.094 176.982 176.000 -0.187 0.000 0.899 81 Q CA 1.459 57.135 55.803 -0.212 0.000 1.201 81 Q CB -2.225 26.420 28.738 -0.156 0.000 1.608 81 Q HN 0.994 nan 8.270 nan 0.000 0.563 82 T N -4.320 110.122 114.554 -0.187 0.000 3.023 82 T HA 0.506 4.857 4.350 0.002 0.000 0.253 82 T C 0.692 175.260 174.700 -0.221 0.000 1.038 82 T CA 0.452 62.478 62.100 -0.124 0.000 0.962 82 T CB 1.268 70.121 68.868 -0.025 0.000 1.018 82 T HN 0.489 nan 8.240 nan 0.000 0.521 83 G N 0.075 108.607 108.800 -0.447 0.000 2.489 83 G HA2 0.563 4.524 3.960 0.002 0.000 0.305 83 G HA3 0.563 4.524 3.960 0.002 0.000 0.305 83 G C -2.192 172.171 174.900 -0.895 0.000 1.311 83 G CA -1.043 43.746 45.100 -0.519 0.000 0.813 83 G HN 0.167 nan 8.290 nan 0.000 0.480 84 F N -1.006 118.597 119.950 -0.578 0.000 2.599 84 F HA 0.652 5.180 4.527 0.001 0.000 0.311 84 F C -1.070 174.289 175.800 -0.736 0.000 1.076 84 F CA -0.772 56.744 58.000 -0.808 0.000 0.937 84 F CB 2.338 40.459 39.000 -1.464 0.000 1.282 84 F HN 0.344 nan 8.300 nan 0.000 0.460 85 Y N 2.252 122.385 120.300 -0.277 0.000 2.342 85 Y HA 0.608 5.159 4.550 0.001 0.000 0.334 85 Y C -0.564 175.265 175.900 -0.118 0.000 1.067 85 Y CA -0.913 57.111 58.100 -0.128 0.000 1.128 85 Y CB 1.749 40.170 38.460 -0.065 0.000 1.200 85 Y HN 0.407 nan 8.280 nan 0.000 0.464 86 L N 3.214 124.607 121.223 0.284 0.000 2.341 86 L HA 0.709 5.051 4.340 0.002 0.000 0.278 86 L C -0.715 176.378 176.870 0.372 0.000 1.005 86 L CA -0.053 55.020 54.840 0.387 0.000 0.818 86 L CB 1.742 44.115 42.059 0.524 0.000 1.259 86 L HN 0.565 nan 8.230 nan 0.000 0.418 87 T N 5.150 119.881 114.554 0.296 0.000 2.812 87 T HA 0.695 5.046 4.350 0.002 0.000 0.282 87 T C -0.560 174.290 174.700 0.250 0.000 0.990 87 T CA -0.379 61.855 62.100 0.223 0.000 0.960 87 T CB 1.437 70.382 68.868 0.129 0.000 0.948 87 T HN 0.628 nan 8.240 nan 0.000 0.438 88 V N 1.661 121.734 119.914 0.266 0.000 3.046 88 V HA 0.942 5.063 4.120 0.002 0.000 0.316 88 V C -1.080 175.138 176.094 0.207 0.000 1.104 88 V CA -1.274 61.205 62.300 0.299 0.000 1.006 88 V CB 1.908 33.974 31.823 0.405 0.000 1.058 88 V HN 0.745 nan 8.190 nan 0.000 0.440 89 L N 1.809 123.159 121.223 0.211 0.000 2.410 89 L HA 0.645 4.987 4.340 0.002 0.000 0.270 89 L C 0.059 177.013 176.870 0.140 0.000 0.983 89 L CA 0.170 55.095 54.840 0.143 0.000 0.822 89 L CB 1.550 43.682 42.059 0.121 0.000 1.285 89 L HN 0.941 nan 8.230 nan 0.000 0.409 90 N N 2.685 121.439 118.700 0.091 0.000 2.740 90 N HA -0.246 4.495 4.740 0.002 0.000 0.248 90 N C -0.975 174.562 175.510 0.045 0.000 1.062 90 N CA 1.000 54.088 53.050 0.064 0.000 0.704 90 N CB -1.133 37.398 38.487 0.073 0.000 0.968 90 N HN 0.719 nan 8.380 nan 0.000 0.547 91 H N 0.071 119.082 119.070 -0.099 0.000 2.947 91 H HA 0.351 4.909 4.556 0.002 0.000 0.354 91 H C -1.447 173.828 175.328 -0.088 0.000 1.085 91 H CA -0.398 55.511 56.048 -0.230 0.000 1.253 91 H CB 1.758 31.100 29.762 -0.700 0.000 1.757 91 H HN 0.161 nan 8.280 nan 0.000 0.523 92 D N 3.553 123.696 120.400 -0.427 0.000 3.007 92 D HA 0.077 4.718 4.640 0.002 0.000 0.363 92 D C -1.093 175.144 176.300 -0.105 0.000 1.474 92 D CA -0.186 53.748 54.000 -0.111 0.000 0.767 92 D CB 0.198 40.966 40.800 -0.052 0.000 1.227 92 D HN 0.524 nan 8.370 nan 0.000 0.471 93 N N 0.135 118.701 118.700 -0.222 0.000 2.479 93 N HA 0.130 4.871 4.740 0.002 0.000 0.261 93 N C 0.388 176.022 175.510 0.206 0.000 0.979 93 N CA -0.563 52.484 53.050 -0.005 0.000 0.930 93 N CB 0.604 39.043 38.487 -0.080 0.000 1.172 93 N HN -0.002 nan 8.380 nan 0.000 0.499 94 Y N 3.137 123.528 120.300 0.151 0.000 2.097 94 Y HA -0.214 4.337 4.550 0.002 0.000 0.282 94 Y C 1.839 177.812 175.900 0.122 0.000 1.152 94 Y CA 2.084 60.291 58.100 0.178 0.000 1.136 94 Y CB -0.446 38.123 38.460 0.182 0.000 0.975 94 Y HN 0.549 nan 8.280 nan 0.000 0.498 95 T N 0.522 115.129 114.554 0.087 0.000 2.699 95 T HA -0.236 4.115 4.350 0.002 0.000 0.268 95 T C 1.580 176.269 174.700 -0.020 0.000 1.036 95 T CA 1.952 64.054 62.100 0.002 0.000 1.147 95 T CB -0.322 68.595 68.868 0.082 0.000 0.862 95 T HN 0.503 nan 8.240 nan 0.000 0.446 96 E N 0.331 120.570 120.200 0.064 0.000 2.204 96 E HA -0.073 4.278 4.350 0.002 0.000 0.195 96 E C 2.045 178.679 176.600 0.057 0.000 0.990 96 E CA 0.595 57.062 56.400 0.112 0.000 0.821 96 E CB -0.121 29.734 29.700 0.258 0.000 0.750 96 E HN 0.375 nan 8.360 nan 0.000 0.477 97 I N 0.910 121.461 120.570 -0.032 0.000 2.353 97 I HA -0.206 3.966 4.170 0.002 0.000 0.248 97 I C 2.254 178.275 176.117 -0.159 0.000 1.119 97 I CA 1.144 62.341 61.300 -0.171 0.000 1.417 97 I CB -0.815 36.888 38.000 -0.494 0.000 1.078 97 I HN 0.194 nan 8.210 nan 0.000 0.421 98 L N 0.225 121.338 121.223 -0.183 0.000 2.093 98 L HA -0.165 4.176 4.340 0.002 0.000 0.208 98 L C 2.514 179.456 176.870 0.120 0.000 1.085 98 L CA 1.113 55.972 54.840 0.031 0.000 0.755 98 L CB -0.528 41.542 42.059 0.018 0.000 0.904 98 L HN 0.220 nan 8.230 nan 0.000 0.435 99 E N -0.091 120.124 120.200 0.025 0.000 2.107 99 E HA -0.118 4.233 4.350 0.002 0.000 0.191 99 E C 2.383 178.979 176.600 -0.007 0.000 0.982 99 E CA 0.845 57.251 56.400 0.010 0.000 0.809 99 E CB -0.370 29.331 29.700 0.002 0.000 0.756 99 E HN 0.287 nan 8.360 nan 0.000 0.459 100 V N 1.583 121.493 119.914 -0.007 0.000 2.358 100 V HA -0.207 3.914 4.120 0.002 0.000 0.246 100 V C 2.511 178.558 176.094 -0.079 0.000 1.047 100 V CA 1.237 63.505 62.300 -0.053 0.000 1.035 100 V CB -0.500 31.310 31.823 -0.022 0.000 0.658 100 V HN 0.174 nan 8.190 nan 0.000 0.452 101 L N -0.134 121.089 121.223 0.000 0.000 2.046 101 L HA -0.214 4.127 4.340 0.002 0.000 0.208 101 L C 2.588 179.554 176.870 0.159 0.000 1.077 101 L CA 2.034 56.896 54.840 0.037 0.000 0.747 101 L CB -0.491 41.601 42.059 0.054 0.000 0.896 101 L HN 0.448 nan 8.230 nan 0.000 0.432 102 E N 0.689 121.048 120.200 0.265 0.000 2.023 102 E HA -0.267 4.084 4.350 0.002 0.000 0.196 102 E C 2.163 178.764 176.600 0.002 0.000 1.003 102 E CA 1.552 58.068 56.400 0.193 0.000 0.809 102 E CB 0.055 29.770 29.700 0.025 0.000 0.755 102 E HN 0.281 nan 8.360 nan 0.000 0.449 103 K N 0.072 120.395 120.400 -0.129 0.000 2.063 103 K HA -0.073 4.248 4.320 0.002 0.000 0.208 103 K C 1.069 177.456 176.600 -0.355 0.000 1.048 103 K CA 1.311 57.419 56.287 -0.298 0.000 0.928 103 K CB -0.330 31.846 32.500 -0.540 0.000 0.713 103 K HN 0.202 nan 8.250 nan 0.000 0.442 107 D N 1.230 121.628 120.400 -0.003 0.000 2.310 107 D HA -0.046 4.595 4.640 0.002 0.000 0.212 107 D C 1.773 178.076 176.300 0.006 0.000 0.965 107 D CA 0.816 54.828 54.000 0.019 0.000 0.879 107 D CB 0.344 41.188 40.800 0.074 0.000 0.921 107 D HN 0.055 nan 8.370 nan 0.000 0.510 108 V N 0.832 120.744 119.914 -0.003 0.000 2.427 108 V HA -0.172 3.949 4.120 0.002 0.000 0.248 108 V C 2.503 178.602 176.094 0.009 0.000 1.051 108 V CA 0.988 63.283 62.300 -0.007 0.000 1.048 108 V CB -0.323 31.497 31.823 -0.006 0.000 0.666 108 V HN 0.207 nan 8.190 nan 0.000 0.456 109 L N -0.479 120.757 121.223 0.021 0.000 2.141 109 L HA -0.121 4.221 4.340 0.002 0.000 0.209 109 L C 2.203 179.080 176.870 0.012 0.000 1.094 109 L CA 1.420 56.274 54.840 0.023 0.000 0.763 109 L CB -0.492 41.585 42.059 0.029 0.000 0.908 109 L HN 0.272 nan 8.230 nan 0.000 0.437 110 K N 0.309 120.713 120.400 0.007 0.000 2.444 110 K HA 0.201 4.523 4.320 0.002 0.000 0.193 110 K C 0.816 177.415 176.600 -0.002 0.000 1.024 110 K CA -0.143 56.146 56.287 0.003 0.000 1.077 110 K CB 0.172 32.674 32.500 0.004 0.000 0.833 110 K HN 0.183 nan 8.250 nan 0.000 0.517 111 A N 2.086 124.903 122.820 -0.005 0.000 2.425 111 A HA 0.027 4.348 4.320 0.002 0.000 0.242 111 A C 0.789 178.365 177.584 -0.014 0.000 1.077 111 A CA 0.099 52.129 52.037 -0.013 0.000 0.781 111 A CB 0.244 19.233 19.000 -0.018 0.000 1.020 111 A HN 0.381 nan 8.150 nan 0.000 0.494 112 K N -0.230 120.158 120.400 -0.020 0.000 2.438 112 K HA 0.394 4.715 4.320 0.002 0.000 0.206 112 K C 0.150 176.733 176.600 -0.028 0.000 1.081 112 K CA 0.347 56.622 56.287 -0.020 0.000 1.053 112 K CB 0.644 33.133 32.500 -0.019 0.000 0.908 112 K HN 0.697 nan 8.250 nan 0.000 0.556 113 E N 0.161 120.339 120.200 -0.036 0.000 2.409 113 E HA 0.160 4.512 4.350 0.002 0.000 0.280 113 E C -1.832 174.728 176.600 -0.067 0.000 1.079 113 E CA -0.944 55.424 56.400 -0.052 0.000 0.840 113 E CB 2.137 31.806 29.700 -0.051 0.000 1.309 113 E HN -0.054 nan 8.360 nan 0.000 0.447 114 V N 3.383 123.233 119.914 -0.107 0.000 2.348 114 V HA 0.432 4.553 4.120 0.002 0.000 0.270 114 V C -2.485 173.531 176.094 -0.129 0.000 1.037 114 V CA -1.951 60.266 62.300 -0.139 0.000 0.872 114 V CB 1.076 32.748 31.823 -0.252 0.000 1.002 114 V HN 0.509 nan 8.190 nan 0.000 0.464 115 P HA 0.099 nan 4.420 nan 0.000 0.263 115 P C 0.333 177.666 177.300 0.055 0.000 1.175 115 P CA 1.162 64.258 63.100 -0.007 0.000 0.761 115 P CB 0.437 32.135 31.700 -0.004 0.000 0.794 116 A N 2.564 125.390 122.820 0.010 0.000 2.596 116 A HA -0.168 4.153 4.320 0.002 0.000 0.300 116 A C 0.720 178.350 177.584 0.077 0.000 1.495 116 A CA 1.079 53.135 52.037 0.030 0.000 0.769 116 A CB -2.440 16.558 19.000 -0.003 0.000 1.047 116 A HN 0.562 nan 8.150 nan 0.000 0.436 117 S N -0.262 115.396 115.700 -0.069 0.000 3.208 117 S HA 0.515 4.987 4.470 0.002 0.000 0.195 117 S C -0.165 174.388 174.600 -0.078 0.000 1.394 117 S CA -0.014 58.037 58.200 -0.248 0.000 1.127 117 S CB -0.582 62.236 63.200 -0.637 0.000 1.282 117 S HN 1.385 nan 8.310 nan 0.000 0.513 118 N N -0.369 118.354 118.700 0.037 0.000 2.853 118 N HA 0.319 5.060 4.740 0.002 0.000 0.258 118 N C 0.053 175.627 175.510 0.108 0.000 1.444 118 N CA -1.147 51.938 53.050 0.059 0.000 0.837 118 N CB 0.317 38.824 38.487 0.032 0.000 1.489 118 N HN 0.061 nan 8.380 nan 0.000 0.529 119 E N -0.446 119.814 120.200 0.098 0.000 2.418 119 E HA -0.054 4.297 4.350 0.002 0.000 0.197 119 E C 0.577 177.229 176.600 0.086 0.000 1.026 119 E CA 0.658 57.122 56.400 0.107 0.000 0.862 119 E CB 0.013 29.766 29.700 0.088 0.000 0.799 119 E HN 0.498 nan 8.360 nan 0.000 0.518 120 K N 0.610 121.052 120.400 0.069 0.000 2.137 120 K HA -0.031 4.290 4.320 0.002 0.000 0.202 120 K C 1.317 177.952 176.600 0.059 0.000 1.052 120 K CA 0.773 57.092 56.287 0.053 0.000 0.961 120 K CB 0.293 32.814 32.500 0.036 0.000 0.741 120 K HN 0.104 nan 8.250 nan 0.000 0.452 121 Q N -0.538 119.306 119.800 0.073 0.000 2.165 121 Q HA 0.189 4.530 4.340 0.002 0.000 0.245 121 Q C -0.576 175.502 176.000 0.130 0.000 0.841 121 Q CA -0.338 55.508 55.803 0.072 0.000 1.078 121 Q CB 0.933 29.695 28.738 0.040 0.000 1.169 121 Q HN 0.085 nan 8.270 nan 0.000 0.475 122 C N -1.743 117.667 119.300 0.184 0.000 3.181 122 C HA 0.580 5.041 4.460 0.002 0.000 0.362 122 C C 1.255 176.407 174.990 0.270 0.000 1.125 122 C CA -0.332 58.869 59.018 0.305 0.000 1.265 122 C CB 1.335 29.352 27.740 0.462 0.000 1.632 122 C HN 0.574 nan 8.230 nan 0.000 0.525 123 G N 1.434 110.403 108.800 0.281 0.000 2.813 123 G HA2 0.144 4.105 3.960 0.002 0.000 0.209 123 G HA3 0.144 4.105 3.960 0.002 0.000 0.209 123 G C 0.156 175.217 174.900 0.269 0.000 1.150 123 G CA 0.581 45.803 45.100 0.203 0.000 0.785 123 G HN 0.781 nan 8.290 nan 0.000 0.535 124 W N 0.380 121.771 121.300 0.152 0.000 1.169 124 W HA 0.599 5.260 4.660 0.000 0.000 0.318 124 W C 0.772 177.434 176.519 0.238 0.000 0.906 124 W CA -1.443 55.976 57.345 0.123 0.000 1.379 124 W CB 0.001 29.469 29.460 0.014 0.000 1.491 124 W HN 0.089 nan 8.180 nan 0.000 0.459 125 A N 1.377 124.478 122.820 0.468 0.000 2.032 125 A HA 0.004 4.325 4.320 0.002 0.000 0.221 125 A C 2.063 179.826 177.584 0.298 0.000 1.165 125 A CA 2.636 54.896 52.037 0.370 0.000 0.645 125 A CB -0.457 18.681 19.000 0.230 0.000 0.807 125 A HN 0.579 nan 8.150 nan 0.000 0.453 126 A N -0.068 122.887 122.820 0.224 0.000 1.898 126 A HA -0.095 4.227 4.320 0.002 0.000 0.216 126 A C 1.385 178.889 177.584 -0.133 0.000 1.181 126 A CA 1.277 53.360 52.037 0.078 0.000 0.620 126 A CB -0.529 18.566 19.000 0.157 0.000 0.819 126 A HN 0.466 nan 8.150 nan 0.000 0.442 127 N N 1.213 119.597 118.700 -0.528 0.000 3.027 127 N HA 0.050 4.792 4.740 0.002 0.000 0.309 127 N C -0.689 174.513 175.510 -0.513 0.000 1.222 127 N CA 0.361 52.959 53.050 -0.754 0.000 1.187 127 N CB -0.588 36.928 38.487 -1.619 0.000 1.458 127 N HN 0.477 nan 8.380 nan 0.000 0.535 128 H N -0.960 117.960 119.070 -0.250 0.000 2.946 128 H HA 0.523 5.080 4.556 0.001 0.000 0.365 128 H C -0.756 174.470 175.328 -0.169 0.000 1.197 128 H CA -0.555 55.345 56.048 -0.246 0.000 1.131 128 H CB 2.332 31.918 29.762 -0.293 0.000 1.849 128 H HN 0.103 nan 8.280 nan 0.000 0.555 129 T N 1.886 116.446 114.554 0.011 0.000 3.933 129 T HA 0.076 4.428 4.350 0.002 0.000 0.357 129 T C 0.277 174.972 174.700 -0.009 0.000 1.077 129 T CA -0.562 61.531 62.100 -0.012 0.000 1.082 129 T CB 0.604 69.457 68.868 -0.025 0.000 1.158 129 T HN 0.368 nan 8.240 nan 0.000 0.472 130 L N 4.533 125.746 121.223 -0.017 0.000 2.093 130 L HA 0.292 4.633 4.340 0.002 0.000 0.208 130 L C 2.239 179.110 176.870 0.001 0.000 1.085 130 L CA 2.125 56.956 54.840 -0.015 0.000 0.755 130 L CB -0.370 41.674 42.059 -0.025 0.000 0.904 130 L HN 0.855 nan 8.230 nan 0.000 0.435 131 E N -0.712 119.489 120.200 0.002 0.000 2.031 131 E HA -0.193 4.158 4.350 0.002 0.000 0.193 131 E C 2.067 178.681 176.600 0.023 0.000 0.994 131 E CA 1.156 57.563 56.400 0.012 0.000 0.800 131 E CB -0.492 29.212 29.700 0.007 0.000 0.752 131 E HN 0.615 nan 8.360 nan 0.000 0.447 132 G N 0.850 109.661 108.800 0.019 0.000 2.446 132 G HA2 -0.318 3.643 3.960 0.002 0.000 0.217 132 G HA3 -0.318 3.643 3.960 0.002 0.000 0.217 132 G C 1.638 176.568 174.900 0.050 0.000 1.168 132 G CA 1.319 46.436 45.100 0.029 0.000 0.771 132 G HN 0.435 nan 8.290 nan 0.000 0.551 133 A N 0.571 123.415 122.820 0.040 0.000 1.859 133 A HA -0.181 4.140 4.320 0.002 0.000 0.217 133 A C 2.352 179.984 177.584 0.080 0.000 1.198 133 A CA 2.152 54.222 52.037 0.055 0.000 0.629 133 A CB -0.687 18.331 19.000 0.030 0.000 0.830 133 A HN 0.465 nan 8.150 nan 0.000 0.446 134 Q N -0.573 119.263 119.800 0.059 0.000 2.135 134 Q HA -0.196 4.145 4.340 0.002 0.000 0.204 134 Q C 1.885 177.941 176.000 0.094 0.000 0.981 134 Q CA 1.405 57.250 55.803 0.069 0.000 0.856 134 Q CB -0.300 28.463 28.738 0.042 0.000 0.902 134 Q HN 0.643 nan 8.270 nan 0.000 0.425 135 N N 0.697 119.449 118.700 0.086 0.000 2.120 135 N HA -0.120 4.622 4.740 0.002 0.000 0.188 135 N C 1.837 177.437 175.510 0.151 0.000 1.024 135 N CA 0.990 54.098 53.050 0.096 0.000 0.852 135 N CB -0.269 38.262 38.487 0.074 0.000 1.003 135 N HN 0.225 nan 8.380 nan 0.000 0.424 136 L N 0.603 121.938 121.223 0.187 0.000 2.046 136 L HA -0.109 4.232 4.340 0.002 0.000 0.208 136 L C 2.392 179.518 176.870 0.428 0.000 1.077 136 L CA 1.209 56.239 54.840 0.317 0.000 0.747 136 L CB -0.489 41.748 42.059 0.296 0.000 0.896 136 L HN 0.121 nan 8.230 nan 0.000 0.432 137 A N -0.166 122.860 122.820 0.343 0.000 1.930 137 A HA -0.228 4.093 4.320 0.002 0.000 0.217 137 A C 2.420 180.168 177.584 0.273 0.000 1.175 137 A CA 1.629 53.869 52.037 0.339 0.000 0.627 137 A CB -0.518 18.611 19.000 0.215 0.000 0.815 137 A HN 0.330 nan 8.150 nan 0.000 0.443 138 R N -0.453 120.161 120.500 0.191 0.000 2.066 138 R HA -0.063 4.278 4.340 0.002 0.000 0.232 138 R C 2.349 178.733 176.300 0.140 0.000 1.131 138 R CA 1.373 57.555 56.100 0.136 0.000 0.955 138 R CB -0.401 29.954 30.300 0.092 0.000 0.851 138 R HN 0.428 nan 8.270 nan 0.000 0.432 139 A N 0.411 123.328 122.820 0.162 0.000 1.908 139 A HA -0.209 4.112 4.320 0.002 0.000 0.218 139 A C 1.992 179.669 177.584 0.156 0.000 1.181 139 A CA 1.364 53.487 52.037 0.144 0.000 0.627 139 A CB -0.820 18.276 19.000 0.159 0.000 0.818 139 A HN 0.504 nan 8.150 nan 0.000 0.445 140 F N 0.291 120.250 119.950 0.015 0.000 2.102 140 F HA -0.131 4.398 4.527 0.003 0.000 0.298 140 F C 1.997 177.932 175.800 0.225 0.000 1.105 140 F CA 1.584 59.528 58.000 -0.093 0.000 1.239 140 F CB -0.366 38.300 39.000 -0.556 0.000 0.991 140 F HN 0.150 nan 8.300 nan 0.000 0.474 141 L N -0.098 121.271 121.223 0.242 0.000 2.042 141 L HA -0.260 4.081 4.340 0.002 0.000 0.210 141 L C 2.005 178.840 176.870 -0.058 0.000 1.076 141 L CA 1.636 56.550 54.840 0.125 0.000 0.749 141 L CB -0.758 41.370 42.059 0.115 0.000 0.893 141 L HN 0.072 nan 8.230 nan 0.000 0.432 142 D N 0.084 120.476 120.400 -0.013 0.000 2.311 142 D HA -0.172 4.470 4.640 0.002 0.000 0.212 142 D C 1.273 177.516 176.300 -0.095 0.000 0.972 142 D CA 1.278 55.248 54.000 -0.050 0.000 0.887 142 D CB 0.006 40.803 40.800 -0.006 0.000 0.915 142 D HN 0.309 nan 8.370 nan 0.000 0.497 143 K N -0.070 120.266 120.400 -0.107 0.000 2.618 143 K HA 0.140 4.461 4.320 0.002 0.000 0.207 143 K C 1.318 177.718 176.600 -0.334 0.000 1.058 143 K CA -0.304 55.907 56.287 -0.125 0.000 1.086 143 K CB 0.992 33.482 32.500 -0.017 0.000 0.827 143 K HN -0.182 nan 8.250 nan 0.000 0.481 144 R N 1.785 121.872 120.500 -0.687 0.000 2.113 144 R HA -0.199 4.142 4.340 0.002 0.000 0.244 144 R C 1.816 177.510 176.300 -1.010 0.000 1.142 144 R CA 2.293 57.442 56.100 -1.586 0.000 0.953 144 R CB -0.548 29.053 30.300 -1.165 0.000 0.860 144 R HN 0.264 nan 8.270 nan 0.000 0.438 145 A N 0.517 123.041 122.820 -0.493 0.000 1.986 145 A HA -0.202 4.119 4.320 0.002 0.000 0.220 145 A C 1.715 179.219 177.584 -0.132 0.000 1.171 145 A CA 1.938 53.818 52.037 -0.261 0.000 0.640 145 A CB -0.503 18.397 19.000 -0.166 0.000 0.811 145 A HN 0.668 nan 8.150 nan 0.000 0.451 146 E N -1.478 118.673 120.200 -0.081 0.000 2.489 146 E HA -0.086 4.265 4.350 0.002 0.000 0.193 146 E C 1.160 177.905 176.600 0.242 0.000 1.057 146 E CA -0.093 56.350 56.400 0.073 0.000 0.866 146 E CB -0.088 29.665 29.700 0.088 0.000 0.916 146 E HN 0.804 nan 8.360 nan 0.000 0.500 147 W N 1.622 122.896 121.300 -0.043 0.000 2.321 147 W HA -0.199 4.462 4.660 0.002 0.000 0.306 147 W C 2.539 179.171 176.519 0.188 0.000 1.217 147 W CA 1.610 58.964 57.345 0.015 0.000 1.257 147 W CB -1.180 28.239 29.460 -0.068 0.000 1.145 147 W HN 0.126 nan 8.180 nan 0.000 0.509 148 S N -0.703 115.256 115.700 0.431 0.000 2.603 148 S HA -0.020 4.451 4.470 0.002 0.000 0.220 148 S C 0.635 175.348 174.600 0.188 0.000 0.967 148 S CA -0.000 58.437 58.200 0.396 0.000 0.920 148 S CB -0.290 63.165 63.200 0.424 0.000 0.773 148 S HN 0.324 nan 8.310 nan 0.000 0.529 149 E N 1.395 121.699 120.200 0.172 0.000 1.993 149 E HA 0.296 4.647 4.350 0.002 0.000 0.271 149 E C 0.304 176.938 176.600 0.056 0.000 1.008 149 E CA -0.360 56.090 56.400 0.084 0.000 0.814 149 E CB 0.823 30.569 29.700 0.077 0.000 1.098 149 E HN 0.187 nan 8.360 nan 0.000 0.407 150 V N 3.475 123.350 119.914 -0.066 0.000 2.591 150 V HA 0.009 4.130 4.120 0.002 0.000 0.249 150 V C 1.638 177.568 176.094 -0.273 0.000 1.053 150 V CA 1.498 63.597 62.300 -0.335 0.000 1.068 150 V CB -0.333 31.243 31.823 -0.411 0.000 0.689 150 V HN 0.973 nan 8.190 nan 0.000 0.462 151 G N -0.777 107.945 108.800 -0.130 0.000 2.213 151 G HA2 -0.196 3.765 3.960 0.002 0.000 0.226 151 G HA3 -0.196 3.765 3.960 0.002 0.000 0.226 151 G C 0.094 174.947 174.900 -0.078 0.000 0.992 151 G CA 0.084 45.138 45.100 -0.077 0.000 0.632 151 G HN 0.598 nan 8.290 nan 0.000 0.511 152 V N 0.000 119.845 119.914 -0.115 0.000 2.409 152 V HA 0.000 4.121 4.120 0.002 0.000 0.244 152 V CA 0.000 62.250 62.300 -0.083 0.000 1.235 152 V CB 0.000 31.785 31.823 -0.064 0.000 1.184 152 V HN 0.000 nan 8.190 nan 0.000 0.556