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 2vky_1_B DATA FIRST_RESID 3 DATA SEQUENCE DITANVVVSN PRPIFTESRS FKAVANGKIY IGQIDTDPVN PANQIPVYIE DATA SEQUENCE NEDGSHVQIT QPLIINAAGK IVYNGQLVKI VTVQGHSMAI YDANGSQVDY DATA SEQUENCE IANVLKYDPD QYSIEADKKF KLIKQIEDKI EEILSKIYHI ENEIARIKKL DATA SEQUENCE IG 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.300 176.300 0.000 0.000 2.045 3 D CA 0.000 54.000 54.000 0.000 0.000 0.868 3 D CB 0.000 40.800 40.800 0.000 0.000 0.688 4 I N 0.434 121.003 120.570 -0.000 0.000 2.842 4 I HA 0.379 4.562 4.170 0.021 0.000 0.297 4 I C -1.508 174.609 176.117 -0.000 0.000 1.380 4 I CA -0.346 60.953 61.300 -0.000 0.000 1.018 4 I CB 2.254 40.253 38.000 -0.001 0.000 1.311 4 I HN 0.303 nan 8.210 nan 0.000 0.439 5 T N 6.258 120.812 114.554 0.000 0.000 2.727 5 T HA 0.642 5.005 4.350 0.021 0.000 0.298 5 T C -0.283 174.416 174.700 -0.002 0.000 0.942 5 T CA -0.286 61.814 62.100 -0.000 0.000 0.997 5 T CB 0.665 69.534 68.868 0.002 0.000 0.917 5 T HN 0.596 nan 8.240 nan 0.000 0.487 6 A N 3.929 126.746 122.820 -0.004 0.000 2.569 6 A HA 0.576 4.909 4.320 0.021 0.000 0.282 6 A C 0.305 177.883 177.584 -0.009 0.000 1.165 6 A CA -0.787 51.245 52.037 -0.007 0.000 0.747 6 A CB 0.594 19.590 19.000 -0.007 0.000 1.215 6 A HN 0.631 nan 8.150 nan 0.000 0.431 7 N N 0.918 119.611 118.700 -0.012 0.000 2.200 7 N HA 0.156 4.908 4.740 0.021 0.000 0.224 7 N C -0.467 175.029 175.510 -0.024 0.000 1.179 7 N CA 0.275 53.317 53.050 -0.013 0.000 0.877 7 N CB 1.411 39.893 38.487 -0.008 0.000 1.072 7 N HN 0.375 nan 8.380 nan 0.000 0.519 8 V N 1.519 121.416 119.914 -0.029 0.000 2.364 8 V HA 0.257 4.390 4.120 0.021 0.000 0.272 8 V C 0.316 176.391 176.094 -0.032 0.000 1.036 8 V CA -0.742 61.533 62.300 -0.041 0.000 0.880 8 V CB 1.895 33.690 31.823 -0.048 0.000 0.991 8 V HN -0.165 nan 8.190 nan 0.000 0.460 9 V N 6.841 126.736 119.914 -0.033 0.000 2.481 9 V HA 0.393 4.525 4.120 0.021 0.000 0.286 9 V C 0.200 176.280 176.094 -0.024 0.000 1.042 9 V CA -0.244 62.042 62.300 -0.023 0.000 0.928 9 V CB 2.070 33.881 31.823 -0.019 0.000 0.986 9 V HN 0.651 nan 8.190 nan 0.000 0.462 10 V N 7.684 127.588 119.914 -0.018 0.000 2.529 10 V HA 0.370 4.503 4.120 0.021 0.000 0.292 10 V C 0.529 176.614 176.094 -0.014 0.000 1.028 10 V CA 0.805 63.095 62.300 -0.015 0.000 1.074 10 V CB 0.642 32.458 31.823 -0.011 0.000 0.958 10 V HN 1.125 nan 8.190 nan 0.000 0.481 11 S N 3.700 119.391 115.700 -0.014 0.000 2.685 11 S HA 0.568 5.050 4.470 0.021 0.000 0.282 11 S C -0.833 173.762 174.600 -0.009 0.000 1.159 11 S CA -0.992 57.201 58.200 -0.012 0.000 0.833 11 S CB 2.068 65.259 63.200 -0.016 0.000 1.151 11 S HN 0.547 nan 8.310 nan 0.000 0.485 12 N N 1.808 120.502 118.700 -0.009 0.000 2.564 12 N HA 0.469 5.222 4.740 0.021 0.000 0.248 12 N C -1.762 173.743 175.510 -0.008 0.000 0.986 12 N CA -1.976 51.070 53.050 -0.007 0.000 0.921 12 N CB 1.160 39.641 38.487 -0.009 0.000 1.136 12 N HN 0.567 nan 8.380 nan 0.000 0.509 13 P HA 0.071 nan 4.420 nan 0.000 0.245 13 P C 0.014 177.321 177.300 0.011 0.000 1.206 13 P CA 0.120 63.225 63.100 0.008 0.000 0.781 13 P CB 0.583 32.294 31.700 0.018 0.000 0.994 14 R N 2.334 122.838 120.500 0.007 0.000 2.248 14 R HA 0.271 4.623 4.340 0.021 0.000 0.328 14 R C -2.104 174.185 176.300 -0.020 0.000 1.067 14 R CA -1.630 54.479 56.100 0.014 0.000 0.924 14 R CB 0.417 30.730 30.300 0.022 0.000 1.013 14 R HN 0.043 nan 8.270 nan 0.000 0.454 15 P HA 0.162 nan 4.420 nan 0.000 0.274 15 P C -0.702 176.453 177.300 -0.241 0.000 1.231 15 P CA -0.063 62.926 63.100 -0.185 0.000 0.790 15 P CB 1.020 32.593 31.700 -0.210 0.000 0.951 16 I N 1.223 121.539 120.570 -0.423 0.000 2.608 16 I HA 0.381 4.563 4.170 0.021 0.000 0.295 16 I C -0.472 175.268 176.117 -0.629 0.000 1.049 16 I CA -0.751 60.354 61.300 -0.325 0.000 1.063 16 I CB 1.517 39.425 38.000 -0.152 0.000 1.248 16 I HN 0.132 nan 8.210 nan 0.000 0.424 17 F N 2.970 122.912 119.950 -0.015 0.000 2.449 17 F HA 0.559 5.100 4.527 0.022 0.000 0.342 17 F C 0.449 176.229 175.800 -0.033 0.000 1.127 17 F CA -0.616 57.376 58.000 -0.014 0.000 0.975 17 F CB 2.022 41.020 39.000 -0.005 0.000 1.146 17 F HN 0.365 nan 8.300 nan 0.000 0.444 18 T N -0.575 114.022 114.554 0.072 0.000 2.930 18 T HA 0.504 4.867 4.350 0.021 0.000 0.290 18 T C -0.263 174.460 174.700 0.040 0.000 1.052 18 T CA -1.084 61.020 62.100 0.008 0.000 1.017 18 T CB 1.750 70.578 68.868 -0.067 0.000 1.137 18 T HN 0.319 nan 8.240 nan 0.000 0.511 19 E N 0.947 121.157 120.200 0.017 0.000 2.425 19 E HA 0.189 4.551 4.350 0.021 0.000 0.258 19 E C 0.806 177.434 176.600 0.046 0.000 1.151 19 E CA -0.097 56.322 56.400 0.032 0.000 0.958 19 E CB 0.732 30.446 29.700 0.023 0.000 0.968 19 E HN 0.733 nan 8.360 nan 0.000 0.451 20 S N 0.617 116.342 115.700 0.042 0.000 2.470 20 S HA 0.028 4.511 4.470 0.021 0.000 0.222 20 S C 1.179 175.807 174.600 0.046 0.000 1.024 20 S CA 0.296 58.522 58.200 0.042 0.000 0.931 20 S CB 0.352 63.569 63.200 0.029 0.000 0.791 20 S HN 0.258 nan 8.310 nan 0.000 0.513 21 R N 1.025 121.553 120.500 0.046 0.000 2.476 21 R HA 0.306 4.658 4.340 0.021 0.000 0.276 21 R C 0.186 176.522 176.300 0.060 0.000 0.941 21 R CA 0.164 56.292 56.100 0.046 0.000 1.088 21 R CB 0.425 30.746 30.300 0.034 0.000 1.216 21 R HN 0.421 nan 8.270 nan 0.000 0.533 22 S N -0.851 114.894 115.700 0.074 0.000 2.588 22 S HA 0.425 4.907 4.470 0.021 0.000 0.275 22 S C -0.915 173.775 174.600 0.149 0.000 1.130 22 S CA -0.787 57.473 58.200 0.100 0.000 0.855 22 S CB 1.515 64.757 63.200 0.069 0.000 1.116 22 S HN 0.074 nan 8.310 nan 0.000 0.472 23 F N 2.343 122.300 119.950 0.011 0.000 2.567 23 F HA 0.556 5.096 4.527 0.021 0.000 0.352 23 F C 0.046 175.853 175.800 0.013 0.000 1.229 23 F CA -0.122 57.884 58.000 0.010 0.000 1.228 23 F CB -0.869 38.135 39.000 0.006 0.000 1.568 23 F HN 0.588 nan 8.300 nan 0.000 0.634 24 K N 2.935 123.190 120.400 -0.242 0.000 2.546 24 K HA 0.663 4.995 4.320 0.021 0.000 0.264 24 K C -0.870 175.616 176.600 -0.190 0.000 0.937 24 K CA -1.153 55.002 56.287 -0.220 0.000 0.833 24 K CB 1.928 34.383 32.500 -0.074 0.000 1.378 24 K HN 0.318 nan 8.250 nan 0.000 0.432 25 A N 1.096 123.819 122.820 -0.162 0.000 2.425 25 A HA 0.186 4.518 4.320 0.021 0.000 0.242 25 A C 0.269 177.841 177.584 -0.019 0.000 1.077 25 A CA -0.274 51.716 52.037 -0.079 0.000 0.781 25 A CB 0.183 19.148 19.000 -0.059 0.000 1.020 25 A HN 0.409 nan 8.150 nan 0.000 0.494 26 V N 2.638 122.571 119.914 0.031 0.000 2.055 26 V HA 0.281 4.413 4.120 0.021 0.000 0.248 26 V C 1.090 177.202 176.094 0.031 0.000 1.476 26 V CA 0.258 62.584 62.300 0.042 0.000 1.417 26 V CB -1.228 30.639 31.823 0.073 0.000 1.465 26 V HN 0.928 nan 8.190 nan 0.000 0.502 27 A N 3.465 126.294 122.820 0.014 0.000 2.492 27 A HA 0.378 4.710 4.320 0.021 0.000 0.254 27 A C 1.168 178.758 177.584 0.009 0.000 1.091 27 A CA -0.090 51.952 52.037 0.008 0.000 0.768 27 A CB -0.370 18.629 19.000 -0.001 0.000 1.028 27 A HN 0.833 nan 8.150 nan 0.000 0.498 28 N N 0.294 118.996 118.700 0.003 0.000 2.741 28 N HA -0.153 4.600 4.740 0.021 0.000 0.250 28 N C 0.491 176.002 175.510 0.002 0.000 1.115 28 N CA 1.432 54.480 53.050 -0.003 0.000 0.724 28 N CB -1.561 36.925 38.487 -0.002 0.000 1.090 28 N HN 1.126 nan 8.380 nan 0.000 0.558 29 G N -0.432 108.371 108.800 0.004 0.000 2.621 29 G HA2 0.516 4.488 3.960 0.021 0.000 0.271 29 G HA3 0.516 4.488 3.960 0.021 0.000 0.271 29 G C -0.064 174.821 174.900 -0.024 0.000 1.236 29 G CA -0.338 44.771 45.100 0.015 0.000 0.958 29 G HN 0.175 nan 8.290 nan 0.000 0.512 30 K N -0.680 119.720 120.400 0.001 0.000 2.427 30 K HA 0.505 4.838 4.320 0.021 0.000 0.252 30 K C -0.933 175.603 176.600 -0.107 0.000 0.931 30 K CA -0.462 55.765 56.287 -0.100 0.000 0.793 30 K CB 2.541 34.990 32.500 -0.086 0.000 1.211 30 K HN 0.316 nan 8.250 nan 0.000 0.426 31 I N 2.801 123.190 120.570 -0.302 0.000 2.433 31 I HA 0.376 4.558 4.170 0.021 0.000 0.292 31 I C -1.086 174.803 176.117 -0.380 0.000 1.001 31 I CA -1.009 60.145 61.300 -0.243 0.000 1.119 31 I CB 1.097 38.895 38.000 -0.338 0.000 1.289 31 I HN 0.467 nan 8.210 nan 0.000 0.438 32 Y N 5.697 126.012 120.300 0.024 0.000 2.393 32 Y HA 0.583 5.144 4.550 0.019 0.000 0.341 32 Y C -0.168 175.730 175.900 -0.002 0.000 0.988 32 Y CA -0.948 57.160 58.100 0.013 0.000 1.078 32 Y CB 1.893 40.392 38.460 0.064 0.000 1.203 32 Y HN 0.227 nan 8.280 nan 0.000 0.453 33 I N 2.628 123.244 120.570 0.077 0.000 2.447 33 I HA 0.637 4.820 4.170 0.021 0.000 0.287 33 I C 0.213 176.340 176.117 0.016 0.000 1.023 33 I CA -0.391 60.886 61.300 -0.039 0.000 1.083 33 I CB 1.261 39.110 38.000 -0.251 0.000 1.245 33 I HN 0.788 nan 8.210 nan 0.000 0.434 34 G N 5.216 114.060 108.800 0.073 0.000 2.921 34 G HA2 0.435 4.408 3.960 0.021 0.000 0.291 34 G HA3 0.435 4.408 3.960 0.021 0.000 0.291 34 G C -0.946 174.022 174.900 0.113 0.000 1.370 34 G CA -0.441 44.712 45.100 0.088 0.000 0.847 34 G HN 0.384 nan 8.290 nan 0.000 0.532 35 Q N 0.237 120.092 119.800 0.092 0.000 2.395 35 Q HA 0.122 4.474 4.340 0.021 0.000 0.271 35 Q C 0.952 177.011 176.000 0.097 0.000 1.026 35 Q CA -0.004 55.850 55.803 0.085 0.000 0.900 35 Q CB 1.301 30.077 28.738 0.062 0.000 1.266 35 Q HN 0.640 nan 8.270 nan 0.000 0.430 36 I N -1.113 119.503 120.570 0.077 0.000 2.872 36 I HA -0.124 4.058 4.170 0.021 0.000 0.291 36 I C -0.138 176.027 176.117 0.081 0.000 1.216 36 I CA -0.038 61.300 61.300 0.063 0.000 1.424 36 I CB 0.263 38.276 38.000 0.023 0.000 1.351 36 I HN 0.544 nan 8.210 nan 0.000 0.592 37 D N 1.842 122.305 120.400 0.105 0.000 2.911 37 D HA -0.183 4.469 4.640 0.021 0.000 0.227 37 D C 0.300 176.691 176.300 0.151 0.000 1.164 37 D CA 1.527 55.612 54.000 0.141 0.000 0.782 37 D CB -1.435 39.416 40.800 0.085 0.000 1.094 37 D HN 1.044 nan 8.370 nan 0.000 0.425 38 T N -3.406 111.255 114.554 0.179 0.000 2.910 38 T HA 0.455 4.818 4.350 0.021 0.000 0.287 38 T C -0.432 174.370 174.700 0.170 0.000 1.050 38 T CA -0.965 61.213 62.100 0.131 0.000 1.011 38 T CB 2.854 71.775 68.868 0.088 0.000 1.195 38 T HN -0.143 nan 8.240 nan 0.000 0.540 39 D N 1.977 122.409 120.400 0.054 0.000 2.393 39 D HA 0.296 4.949 4.640 0.021 0.000 0.232 39 D C -1.363 174.970 176.300 0.056 0.000 1.192 39 D CA -2.525 51.480 54.000 0.008 0.000 0.882 39 D CB 1.272 42.030 40.800 -0.070 0.000 1.038 39 D HN 0.258 nan 8.370 nan 0.000 0.499 40 P HA -0.049 nan 4.420 nan 0.000 0.245 40 P C 1.227 178.544 177.300 0.028 0.000 1.212 40 P CA 0.069 63.242 63.100 0.122 0.000 0.774 40 P CB 0.540 32.366 31.700 0.210 0.000 0.999 41 V N -0.109 119.721 119.914 -0.141 0.000 2.667 41 V HA -0.072 4.060 4.120 0.021 0.000 0.252 41 V C 1.343 177.274 176.094 -0.273 0.000 1.065 41 V CA 0.833 62.829 62.300 -0.505 0.000 1.083 41 V CB -1.360 30.091 31.823 -0.621 0.000 0.692 41 V HN 0.216 nan 8.190 nan 0.000 0.468 42 N N 1.193 119.813 118.700 -0.134 0.000 2.431 42 N HA 0.065 4.818 4.740 0.021 0.000 0.265 42 N C -1.688 173.801 175.510 -0.036 0.000 1.184 42 N CA -1.794 51.209 53.050 -0.078 0.000 0.943 42 N CB 1.595 40.051 38.487 -0.052 0.000 1.080 42 N HN 0.066 nan 8.380 nan 0.000 0.477 43 P HA -0.086 nan 4.420 nan 0.000 0.219 43 P C 0.649 177.949 177.300 0.001 0.000 1.146 43 P CA 1.022 64.121 63.100 -0.001 0.000 0.808 43 P CB 0.132 31.830 31.700 -0.004 0.000 0.779 44 A N -0.477 122.340 122.820 -0.005 0.000 2.121 44 A HA -0.147 4.185 4.320 0.021 0.000 0.218 44 A C 1.910 179.499 177.584 0.008 0.000 1.154 44 A CA 1.381 53.417 52.037 -0.001 0.000 0.679 44 A CB -0.982 18.015 19.000 -0.005 0.000 0.795 44 A HN 0.144 nan 8.150 nan 0.000 0.458 45 N N -0.119 118.589 118.700 0.012 0.000 2.353 45 N HA 0.040 4.793 4.740 0.021 0.000 0.185 45 N C 0.187 175.720 175.510 0.037 0.000 1.098 45 N CA 0.169 53.236 53.050 0.028 0.000 0.872 45 N CB 0.093 38.602 38.487 0.036 0.000 0.970 45 N HN 0.644 nan 8.380 nan 0.000 0.467 46 Q N 0.632 120.449 119.800 0.029 0.000 2.354 46 Q HA 0.381 4.733 4.340 0.021 0.000 0.244 46 Q C 0.260 176.264 176.000 0.007 0.000 0.969 46 Q CA -0.006 55.813 55.803 0.027 0.000 0.885 46 Q CB 1.482 30.237 28.738 0.029 0.000 1.241 46 Q HN 0.291 nan 8.270 nan 0.000 0.461 47 I N -2.254 118.311 120.570 -0.009 0.000 2.846 47 I HA 0.627 4.810 4.170 0.021 0.000 0.307 47 I C -2.591 173.481 176.117 -0.076 0.000 1.053 47 I CA -3.308 57.982 61.300 -0.017 0.000 1.050 47 I CB 1.626 39.635 38.000 0.015 0.000 1.239 47 I HN 0.309 nan 8.210 nan 0.000 0.439 48 P HA 0.134 nan 4.420 nan 0.000 0.265 48 P C -0.712 176.373 177.300 -0.358 0.000 1.193 48 P CA -0.120 62.816 63.100 -0.272 0.000 0.765 48 P CB 0.725 32.272 31.700 -0.255 0.000 0.823 49 V N 1.562 121.183 119.914 -0.488 0.000 2.680 49 V HA 0.656 4.788 4.120 0.021 0.000 0.309 49 V C -1.261 174.504 176.094 -0.548 0.000 1.052 49 V CA -0.897 61.177 62.300 -0.378 0.000 0.908 49 V CB 1.541 33.230 31.823 -0.224 0.000 1.001 49 V HN 0.331 nan 8.190 nan 0.000 0.431 50 Y N 2.674 122.940 120.300 -0.057 0.000 2.477 50 Y HA 0.674 5.226 4.550 0.005 0.000 0.347 50 Y C 0.144 176.037 175.900 -0.013 0.000 0.981 50 Y CA -1.069 57.012 58.100 -0.031 0.000 1.033 50 Y CB 1.887 40.358 38.460 0.017 0.000 1.245 50 Y HN 0.604 nan 8.280 nan 0.000 0.455 51 I N 2.357 122.977 120.570 0.084 0.000 2.496 51 I HA 0.073 4.255 4.170 0.021 0.000 0.285 51 I C 0.194 176.389 176.117 0.130 0.000 1.080 51 I CA 0.098 61.426 61.300 0.047 0.000 1.404 51 I CB 0.742 38.701 38.000 -0.067 0.000 1.403 51 I HN 0.627 nan 8.210 nan 0.000 0.539 52 E N 6.754 127.022 120.200 0.113 0.000 2.081 52 E HA 0.173 4.536 4.350 0.021 0.000 0.281 52 E C -0.526 176.039 176.600 -0.058 0.000 0.986 52 E CA -0.651 55.748 56.400 -0.001 0.000 0.796 52 E CB 0.594 30.331 29.700 0.063 0.000 1.085 52 E HN 0.493 nan 8.360 nan 0.000 0.398 53 N N 2.687 121.318 118.700 -0.115 0.000 2.347 53 N HA -0.016 4.736 4.740 0.021 0.000 0.253 53 N C 0.697 176.166 175.510 -0.067 0.000 1.274 53 N CA 0.046 53.054 53.050 -0.069 0.000 0.941 53 N CB 0.571 39.018 38.487 -0.067 0.000 1.200 53 N HN 0.581 nan 8.380 nan 0.000 0.514 54 E N 0.012 120.189 120.200 -0.037 0.000 2.153 54 E HA -0.187 4.176 4.350 0.021 0.000 0.194 54 E C 0.507 177.084 176.600 -0.039 0.000 0.988 54 E CA 1.071 57.454 56.400 -0.028 0.000 0.811 54 E CB -0.002 29.690 29.700 -0.013 0.000 0.746 54 E HN 0.561 nan 8.360 nan 0.000 0.466 55 D N -0.774 119.596 120.400 -0.050 0.000 2.349 55 D HA -0.015 4.637 4.640 0.021 0.000 0.224 55 D C 1.259 177.513 176.300 -0.076 0.000 1.029 55 D CA 0.833 54.803 54.000 -0.050 0.000 0.879 55 D CB 0.242 41.017 40.800 -0.042 0.000 0.906 55 D HN 0.236 nan 8.370 nan 0.000 0.528 56 G N 0.194 108.924 108.800 -0.117 0.000 2.175 56 G HA2 -0.287 3.685 3.960 0.021 0.000 0.244 56 G HA3 -0.287 3.685 3.960 0.021 0.000 0.244 56 G C 0.429 175.119 174.900 -0.350 0.000 0.982 56 G CA 0.454 45.446 45.100 -0.180 0.000 0.641 56 G HN 0.791 nan 8.290 nan 0.000 0.527 57 S N -0.537 114.990 115.700 -0.289 0.000 2.645 57 S HA 0.705 5.187 4.470 0.021 0.000 0.266 57 S C -0.170 174.130 174.600 -0.499 0.000 1.258 57 S CA -0.163 57.858 58.200 -0.299 0.000 0.990 57 S CB 1.233 64.366 63.200 -0.112 0.000 0.967 57 S HN 0.524 nan 8.310 nan 0.000 0.556 58 H N -1.172 117.881 119.070 -0.028 0.000 2.637 58 H HA 0.623 5.189 4.556 0.016 0.000 0.363 58 H C -0.684 174.674 175.328 0.050 0.000 1.131 58 H CA -0.836 55.206 56.048 -0.010 0.000 1.183 58 H CB 1.892 31.569 29.762 -0.141 0.000 1.637 58 H HN 0.678 nan 8.280 nan 0.000 0.531 59 V N 1.282 121.315 119.914 0.198 0.000 2.483 59 V HA 0.376 4.509 4.120 0.021 0.000 0.297 59 V C -0.272 175.905 176.094 0.138 0.000 1.027 59 V CA -0.932 61.448 62.300 0.132 0.000 0.855 59 V CB 1.574 33.410 31.823 0.021 0.000 0.995 59 V HN 0.873 nan 8.190 nan 0.000 0.424 60 Q N 4.319 124.210 119.800 0.152 0.000 2.337 60 Q HA 0.553 4.906 4.340 0.021 0.000 0.270 60 Q C -0.349 175.548 176.000 -0.171 0.000 1.002 60 Q CA -0.022 55.712 55.803 -0.116 0.000 0.888 60 Q CB 1.041 29.671 28.738 -0.180 0.000 1.222 60 Q HN 0.967 nan 8.270 nan 0.000 0.400 61 I N -1.028 119.389 120.570 -0.255 0.000 3.108 61 I HA 0.576 4.759 4.170 0.021 0.000 0.312 61 I C -0.221 175.801 176.117 -0.158 0.000 1.095 61 I CA -1.086 60.077 61.300 -0.229 0.000 1.000 61 I CB 2.118 39.859 38.000 -0.432 0.000 1.229 61 I HN 0.402 nan 8.210 nan 0.000 0.454 62 T N 1.418 115.933 114.554 -0.066 0.000 2.904 62 T HA 0.289 4.652 4.350 0.021 0.000 0.290 62 T C -0.280 174.386 174.700 -0.057 0.000 1.018 62 T CA -0.208 61.867 62.100 -0.042 0.000 1.075 62 T CB 0.644 69.517 68.868 0.008 0.000 0.986 62 T HN 0.676 nan 8.240 nan 0.000 0.523 63 Q N 3.090 122.849 119.800 -0.068 0.000 2.205 63 Q HA 0.450 4.802 4.340 0.021 0.000 0.249 63 Q C -2.018 173.918 176.000 -0.107 0.000 0.948 63 Q CA -1.957 53.779 55.803 -0.113 0.000 0.895 63 Q CB 1.038 29.729 28.738 -0.079 0.000 1.249 63 Q HN 0.568 nan 8.270 nan 0.000 0.458 64 P HA 0.133 nan 4.420 nan 0.000 0.274 64 P C -0.679 176.446 177.300 -0.292 0.000 1.237 64 P CA -0.212 62.574 63.100 -0.523 0.000 0.793 64 P CB 0.721 31.884 31.700 -0.895 0.000 0.977 65 L N 1.461 122.506 121.223 -0.296 0.000 2.439 65 L HA 0.227 4.579 4.340 0.021 0.000 0.269 65 L C 0.665 177.422 176.870 -0.188 0.000 1.179 65 L CA -0.383 54.343 54.840 -0.190 0.000 0.828 65 L CB -0.105 41.833 42.059 -0.201 0.000 1.106 65 L HN 0.209 nan 8.230 nan 0.000 0.467 66 I N 3.529 124.037 120.570 -0.103 0.000 2.441 66 I HA 0.428 4.610 4.170 0.021 0.000 0.295 66 I C 0.098 176.175 176.117 -0.067 0.000 0.994 66 I CA -0.467 60.782 61.300 -0.086 0.000 1.144 66 I CB 1.752 39.721 38.000 -0.052 0.000 1.314 66 I HN 0.439 nan 8.210 nan 0.000 0.445 67 I N 5.991 126.523 120.570 -0.064 0.000 2.404 67 I HA 0.259 4.442 4.170 0.021 0.000 0.293 67 I C 0.341 176.460 176.117 0.003 0.000 0.992 67 I CA -0.666 60.619 61.300 -0.024 0.000 1.149 67 I CB 1.448 39.430 38.000 -0.031 0.000 1.315 67 I HN 0.611 nan 8.210 nan 0.000 0.446 68 N N 5.272 123.986 118.700 0.023 0.000 2.514 68 N HA 0.291 5.044 4.740 0.021 0.000 0.299 68 N C 0.843 176.361 175.510 0.014 0.000 1.292 68 N CA -0.322 52.736 53.050 0.014 0.000 0.963 68 N CB 0.401 38.896 38.487 0.015 0.000 1.124 68 N HN 0.573 nan 8.380 nan 0.000 0.580 69 A N -1.083 121.740 122.820 0.005 0.000 2.067 69 A HA 0.161 4.493 4.320 0.021 0.000 0.219 69 A C 1.951 179.530 177.584 -0.007 0.000 1.158 69 A CA 1.609 53.644 52.037 -0.002 0.000 0.661 69 A CB -1.219 17.778 19.000 -0.005 0.000 0.801 69 A HN 0.834 nan 8.150 nan 0.000 0.452 70 A N -1.717 121.104 122.820 0.001 0.000 2.208 70 A HA 0.405 4.737 4.320 0.021 0.000 0.209 70 A C 1.766 179.352 177.584 0.003 0.000 1.161 70 A CA 1.182 53.217 52.037 -0.004 0.000 0.782 70 A CB -0.804 18.199 19.000 0.006 0.000 0.816 70 A HN 1.816 nan 8.150 nan 0.000 0.477 71 G N -0.787 108.034 108.800 0.034 0.000 2.136 71 G HA2 -0.231 3.741 3.960 0.021 0.000 0.242 71 G HA3 -0.231 3.741 3.960 0.021 0.000 0.242 71 G C 0.027 175.038 174.900 0.184 0.000 0.989 71 G CA 0.519 45.675 45.100 0.093 0.000 0.682 71 G HN 0.590 nan 8.290 nan 0.000 0.522 72 K N -0.419 120.062 120.400 0.134 0.000 2.208 72 K HA 0.681 5.014 4.320 0.021 0.000 0.247 72 K C 0.418 177.100 176.600 0.136 0.000 0.953 72 K CA -1.076 55.307 56.287 0.160 0.000 0.837 72 K CB 1.873 34.426 32.500 0.089 0.000 1.131 72 K HN 0.162 nan 8.250 nan 0.000 0.431 73 I N 2.802 123.464 120.570 0.153 0.000 2.496 73 I HA 0.056 4.239 4.170 0.021 0.000 0.285 73 I C 0.070 176.229 176.117 0.070 0.000 1.080 73 I CA -0.387 60.959 61.300 0.076 0.000 1.404 73 I CB 0.642 38.682 38.000 0.066 0.000 1.403 73 I HN 0.286 nan 8.210 nan 0.000 0.539 74 V N 4.215 124.163 119.914 0.057 0.000 2.914 74 V HA 0.578 4.711 4.120 0.021 0.000 0.314 74 V C -1.427 174.743 176.094 0.127 0.000 1.084 74 V CA -0.928 61.416 62.300 0.072 0.000 0.963 74 V CB 1.956 33.799 31.823 0.034 0.000 1.025 74 V HN 0.606 nan 8.190 nan 0.000 0.432 75 Y N 2.555 122.848 120.300 -0.012 0.000 2.396 75 Y HA 0.479 5.042 4.550 0.021 0.000 0.332 75 Y C 0.560 176.454 175.900 -0.010 0.000 1.034 75 Y CA -0.472 57.618 58.100 -0.016 0.000 1.057 75 Y CB 1.606 40.059 38.460 -0.013 0.000 1.220 75 Y HN 0.981 nan 8.280 nan 0.000 0.440 76 N N 4.124 122.576 118.700 -0.414 0.000 2.754 76 N HA -0.206 4.547 4.740 0.021 0.000 0.248 76 N C 0.724 176.175 175.510 -0.097 0.000 1.093 76 N CA 1.651 54.536 53.050 -0.276 0.000 0.699 76 N CB -0.999 37.374 38.487 -0.191 0.000 1.016 76 N HN 1.528 nan 8.380 nan 0.000 0.552 77 G N -1.318 107.438 108.800 -0.074 0.000 2.159 77 G HA2 -0.293 3.680 3.960 0.021 0.000 0.256 77 G HA3 -0.293 3.680 3.960 0.021 0.000 0.256 77 G C -0.240 174.660 174.900 -0.000 0.000 0.977 77 G CA 0.758 45.838 45.100 -0.033 0.000 0.652 77 G HN 0.482 nan 8.290 nan 0.000 0.531 78 Q N -0.818 118.997 119.800 0.025 0.000 2.394 78 Q HA 0.684 5.036 4.340 0.021 0.000 0.273 78 Q C -0.063 175.973 176.000 0.059 0.000 1.089 78 Q CA -1.007 54.821 55.803 0.041 0.000 0.812 78 Q CB 1.818 30.587 28.738 0.051 0.000 1.353 78 Q HN 0.172 nan 8.270 nan 0.000 0.438 79 L N 1.371 122.624 121.223 0.050 0.000 2.453 79 L HA 0.263 4.615 4.340 0.021 0.000 0.272 79 L C 0.148 177.057 176.870 0.065 0.000 1.182 79 L CA 0.235 55.109 54.840 0.057 0.000 0.858 79 L CB 0.475 42.562 42.059 0.047 0.000 1.120 79 L HN 0.445 nan 8.230 nan 0.000 0.474 80 V N 0.239 120.197 119.914 0.073 0.000 3.078 80 V HA 0.612 4.744 4.120 0.021 0.000 0.311 80 V C -0.624 175.510 176.094 0.066 0.000 1.138 80 V CA -1.236 61.104 62.300 0.066 0.000 1.007 80 V CB 1.819 33.684 31.823 0.069 0.000 1.045 80 V HN 0.685 nan 8.190 nan 0.000 0.432 81 K N 2.965 123.402 120.400 0.061 0.000 2.211 81 K HA 0.611 4.943 4.320 0.021 0.000 0.275 81 K C -1.150 175.496 176.600 0.076 0.000 1.024 81 K CA -0.667 55.664 56.287 0.073 0.000 0.887 81 K CB 1.092 33.634 32.500 0.070 0.000 1.084 81 K HN 0.708 nan 8.250 nan 0.000 0.463 82 I N 5.829 126.447 120.570 0.080 0.000 2.377 82 I HA 0.263 4.446 4.170 0.021 0.000 0.293 82 I C 0.036 176.215 176.117 0.103 0.000 0.987 82 I CA -0.860 60.482 61.300 0.070 0.000 1.185 82 I CB 1.143 39.153 38.000 0.016 0.000 1.341 82 I HN 0.486 nan 8.210 nan 0.000 0.455 83 V N 2.591 122.590 119.914 0.141 0.000 2.914 83 V HA 0.941 5.074 4.120 0.021 0.000 0.314 83 V C -0.068 176.133 176.094 0.178 0.000 1.084 83 V CA -0.498 61.894 62.300 0.154 0.000 0.963 83 V CB 1.744 33.660 31.823 0.156 0.000 1.025 83 V HN 0.881 nan 8.190 nan 0.000 0.432 84 T N -0.852 113.796 114.554 0.157 0.000 2.888 84 T HA 0.637 4.999 4.350 0.021 0.000 0.288 84 T C 0.583 175.362 174.700 0.132 0.000 1.063 84 T CA -0.152 62.054 62.100 0.176 0.000 1.010 84 T CB 1.588 70.545 68.868 0.149 0.000 1.214 84 T HN 0.531 nan 8.240 nan 0.000 0.533 85 V N 0.607 120.595 119.914 0.123 0.000 2.649 85 V HA 0.102 4.235 4.120 0.021 0.000 0.248 85 V C 1.115 177.261 176.094 0.087 0.000 1.054 85 V CA 1.113 63.455 62.300 0.070 0.000 1.073 85 V CB -0.671 31.184 31.823 0.054 0.000 0.699 85 V HN 0.946 nan 8.190 nan 0.000 0.463 86 Q N 0.397 120.255 119.800 0.096 0.000 2.458 86 Q HA 0.481 4.834 4.340 0.021 0.000 0.282 86 Q C 0.106 176.131 176.000 0.041 0.000 1.106 86 Q CA -0.358 55.484 55.803 0.066 0.000 0.814 86 Q CB 1.662 30.438 28.738 0.064 0.000 1.425 86 Q HN 0.193 nan 8.270 nan 0.000 0.437 87 G N 1.096 109.855 108.800 -0.070 0.000 2.647 87 G HA2 0.301 4.274 3.960 0.021 0.000 0.234 87 G HA3 0.301 4.274 3.960 0.021 0.000 0.234 87 G C -0.149 174.704 174.900 -0.078 0.000 1.252 87 G CA 0.266 45.245 45.100 -0.202 0.000 0.846 87 G HN 0.905 nan 8.290 nan 0.000 0.589 88 H N -1.938 117.109 119.070 -0.038 0.000 3.014 88 H HA 0.558 5.127 4.556 0.022 0.000 0.337 88 H C -0.392 174.919 175.328 -0.027 0.000 1.320 88 H CA -0.413 55.626 56.048 -0.015 0.000 1.128 88 H CB 0.818 30.577 29.762 -0.004 0.000 1.862 88 H HN 0.701 nan 8.280 nan 0.000 0.536 89 S N 1.639 117.454 115.700 0.192 0.000 2.617 89 S HA 0.528 5.011 4.470 0.021 0.000 0.269 89 S C 0.141 174.844 174.600 0.171 0.000 1.292 89 S CA -0.806 57.455 58.200 0.101 0.000 1.010 89 S CB 1.545 64.835 63.200 0.149 0.000 0.944 89 S HN 0.690 nan 8.310 nan 0.000 0.536 90 M N 1.384 121.008 119.600 0.040 0.000 2.421 90 M HA 0.644 5.136 4.480 0.021 0.000 0.287 90 M C -1.853 174.522 176.300 0.124 0.000 1.183 90 M CA -0.550 54.813 55.300 0.104 0.000 0.916 90 M CB 2.060 34.730 32.600 0.116 0.000 1.701 90 M HN 0.995 nan 8.290 nan 0.000 0.470 91 A N 5.073 128.047 122.820 0.256 0.000 2.371 91 A HA 0.861 5.193 4.320 0.021 0.000 0.311 91 A C -1.510 176.222 177.584 0.247 0.000 1.068 91 A CA -0.648 51.571 52.037 0.302 0.000 0.744 91 A CB 1.146 20.435 19.000 0.482 0.000 1.239 91 A HN 0.842 nan 8.150 nan 0.000 0.435 92 I N 1.889 122.475 120.570 0.027 0.000 2.406 92 I HA 0.453 4.635 4.170 0.021 0.000 0.290 92 I C -1.319 174.684 176.117 -0.190 0.000 0.999 92 I CA -0.446 60.860 61.300 0.011 0.000 1.124 92 I CB 1.577 39.578 38.000 0.000 0.000 1.289 92 I HN 0.629 nan 8.210 nan 0.000 0.441 93 Y N 3.248 123.606 120.300 0.097 0.000 2.485 93 Y HA 0.367 4.930 4.550 0.021 0.000 0.345 93 Y C 0.079 176.010 175.900 0.051 0.000 0.998 93 Y CA -1.121 57.034 58.100 0.091 0.000 1.059 93 Y CB 1.262 39.807 38.460 0.142 0.000 1.234 93 Y HN 0.586 nan 8.280 nan 0.000 0.461 94 D N 0.490 120.988 120.400 0.163 0.000 2.423 94 D HA 0.300 4.952 4.640 0.021 0.000 0.255 94 D C 0.919 177.283 176.300 0.107 0.000 1.174 94 D CA -0.313 53.749 54.000 0.104 0.000 1.008 94 D CB 0.898 41.737 40.800 0.066 0.000 1.101 94 D HN 0.569 nan 8.370 nan 0.000 0.516 95 A N 0.214 123.073 122.820 0.065 0.000 2.125 95 A HA -0.174 4.158 4.320 0.021 0.000 0.219 95 A C 1.534 179.148 177.584 0.050 0.000 1.156 95 A CA 1.149 53.215 52.037 0.049 0.000 0.671 95 A CB -1.050 17.967 19.000 0.028 0.000 0.794 95 A HN 0.699 nan 8.150 nan 0.000 0.459 96 N N -1.282 117.453 118.700 0.058 0.000 2.398 96 N HA 0.294 5.046 4.740 0.021 0.000 0.188 96 N C 0.977 176.528 175.510 0.069 0.000 1.122 96 N CA 0.480 53.562 53.050 0.052 0.000 0.866 96 N CB 0.254 38.768 38.487 0.045 0.000 0.970 96 N HN 0.555 nan 8.380 nan 0.000 0.462 97 G N 0.618 109.483 108.800 0.109 0.000 2.157 97 G HA2 -0.281 3.691 3.960 0.021 0.000 0.239 97 G HA3 -0.281 3.691 3.960 0.021 0.000 0.239 97 G C 0.077 175.118 174.900 0.235 0.000 0.982 97 G CA 0.168 45.353 45.100 0.141 0.000 0.650 97 G HN 0.365 nan 8.290 nan 0.000 0.527 98 S N -0.242 115.571 115.700 0.189 0.000 2.537 98 S HA 0.537 5.020 4.470 0.021 0.000 0.275 98 S C 0.426 175.095 174.600 0.115 0.000 1.272 98 S CA 0.155 58.445 58.200 0.149 0.000 1.050 98 S CB 1.220 64.465 63.200 0.074 0.000 0.961 98 S HN 0.560 nan 8.310 nan 0.000 0.496 99 Q N 3.504 123.296 119.800 -0.014 0.000 2.297 99 Q HA 0.246 4.598 4.340 0.021 0.000 0.267 99 Q C 0.468 176.339 176.000 -0.215 0.000 1.006 99 Q CA -0.306 55.261 55.803 -0.394 0.000 0.896 99 Q CB 0.796 29.299 28.738 -0.390 0.000 1.186 99 Q HN 0.692 nan 8.270 nan 0.000 0.392 100 V N 3.041 122.814 119.914 -0.235 0.000 2.492 100 V HA 0.108 4.241 4.120 0.021 0.000 0.241 100 V C 0.309 176.367 176.094 -0.061 0.000 1.041 100 V CA 1.056 63.304 62.300 -0.087 0.000 1.057 100 V CB 0.271 32.077 31.823 -0.028 0.000 0.711 100 V HN 0.830 nan 8.190 nan 0.000 0.468 101 D N -2.758 117.592 120.400 -0.083 0.000 2.622 101 D HA 0.331 4.983 4.640 0.021 0.000 0.255 101 D C -2.080 174.255 176.300 0.058 0.000 1.246 101 D CA -0.418 53.585 54.000 0.004 0.000 0.795 101 D CB 2.456 43.279 40.800 0.038 0.000 1.369 101 D HN 0.002 nan 8.370 nan 0.000 0.425 102 Y N 1.990 122.273 120.300 -0.028 0.000 2.401 102 Y HA 0.562 5.124 4.550 0.020 0.000 0.330 102 Y C -1.746 174.169 175.900 0.025 0.000 1.071 102 Y CA -0.777 57.322 58.100 -0.001 0.000 1.049 102 Y CB 0.917 39.370 38.460 -0.011 0.000 1.239 102 Y HN 0.231 nan 8.280 nan 0.000 0.437 103 I N 5.955 126.079 120.570 -0.743 0.000 2.466 103 I HA 0.411 4.594 4.170 0.021 0.000 0.289 103 I C 0.790 176.412 176.117 -0.825 0.000 1.026 103 I CA -0.474 60.477 61.300 -0.581 0.000 1.078 103 I CB 1.212 39.074 38.000 -0.229 0.000 1.249 103 I HN 0.910 nan 8.210 nan 0.000 0.429 104 A N 5.146 127.602 122.820 -0.608 0.000 1.969 104 A HA -0.046 4.287 4.320 0.021 0.000 0.218 104 A C 0.859 178.366 177.584 -0.129 0.000 1.169 104 A CA 1.387 53.254 52.037 -0.283 0.000 0.635 104 A CB -0.185 18.820 19.000 0.009 0.000 0.810 104 A HN 0.734 nan 8.150 nan 0.000 0.445 105 N N -0.823 117.792 118.700 -0.142 0.000 2.572 105 N HA 0.392 5.144 4.740 0.021 0.000 0.287 105 N C -1.965 173.449 175.510 -0.159 0.000 1.136 105 N CA -0.157 52.824 53.050 -0.116 0.000 0.900 105 N CB 1.664 40.107 38.487 -0.073 0.000 1.484 105 N HN -0.093 nan 8.380 nan 0.000 0.526 106 V N 3.577 123.342 119.914 -0.249 0.000 2.588 106 V HA 0.617 4.749 4.120 0.021 0.000 0.304 106 V C -0.489 175.327 176.094 -0.464 0.000 1.042 106 V CA -0.755 61.361 62.300 -0.307 0.000 0.877 106 V CB 2.183 33.841 31.823 -0.274 0.000 0.996 106 V HN 0.562 nan 8.190 nan 0.000 0.425 107 L N 4.750 125.773 121.223 -0.333 0.000 2.568 107 L HA 0.564 4.916 4.340 0.021 0.000 0.262 107 L C -1.016 175.663 176.870 -0.318 0.000 0.980 107 L CA -0.252 54.351 54.840 -0.395 0.000 0.882 107 L CB 1.509 43.364 42.059 -0.341 0.000 1.198 107 L HN 0.820 nan 8.230 nan 0.000 0.425 108 K N 3.883 124.105 120.400 -0.298 0.000 2.426 108 K HA 0.469 4.801 4.320 0.021 0.000 0.254 108 K C -1.803 174.715 176.600 -0.136 0.000 0.936 108 K CA -0.515 55.691 56.287 -0.136 0.000 0.801 108 K CB 1.833 34.318 32.500 -0.024 0.000 1.139 108 K HN 0.332 nan 8.250 nan 0.000 0.424 109 Y N 2.320 122.668 120.300 0.081 0.000 2.323 109 Y HA 0.102 4.664 4.550 0.019 0.000 0.331 109 Y C 0.495 176.509 175.900 0.190 0.000 1.092 109 Y CA -0.542 57.611 58.100 0.088 0.000 1.150 109 Y CB 1.014 39.454 38.460 -0.033 0.000 1.200 109 Y HN 0.714 nan 8.280 nan 0.000 0.472 110 D N 3.013 123.615 120.400 0.336 0.000 2.383 110 D HA 0.163 4.815 4.640 0.021 0.000 0.248 110 D C -2.167 174.332 176.300 0.331 0.000 1.170 110 D CA -2.181 51.978 54.000 0.265 0.000 0.977 110 D CB 0.477 41.385 40.800 0.181 0.000 1.120 110 D HN 0.186 nan 8.370 nan 0.000 0.481 111 P HA -0.113 nan 4.420 nan 0.000 0.219 111 P C 0.539 177.972 177.300 0.223 0.000 1.146 111 P CA 1.016 64.245 63.100 0.215 0.000 0.808 111 P CB 0.108 31.844 31.700 0.061 0.000 0.779 112 D N -0.883 119.612 120.400 0.157 0.000 2.178 112 D HA -0.176 4.477 4.640 0.021 0.000 0.201 112 D C 1.983 178.326 176.300 0.071 0.000 0.980 112 D CA 1.067 55.129 54.000 0.102 0.000 0.842 112 D CB -0.364 40.486 40.800 0.084 0.000 0.948 112 D HN 0.164 nan 8.370 nan 0.000 0.472 113 Q N -0.304 119.532 119.800 0.060 0.000 2.119 113 Q HA -0.144 4.208 4.340 0.021 0.000 0.201 113 Q C 1.725 177.594 176.000 -0.218 0.000 0.972 113 Q CA 1.225 56.931 55.803 -0.162 0.000 0.847 113 Q CB -0.392 28.093 28.738 -0.422 0.000 0.903 113 Q HN 0.399 nan 8.270 nan 0.000 0.433 114 Y N -0.170 120.078 120.300 -0.086 0.000 2.181 114 Y HA -0.208 4.355 4.550 0.020 0.000 0.288 114 Y C 2.619 178.491 175.900 -0.047 0.000 1.146 114 Y CA 1.585 59.647 58.100 -0.064 0.000 1.164 114 Y CB -0.471 37.975 38.460 -0.023 0.000 0.982 114 Y HN 0.230 nan 8.280 nan 0.000 0.515 115 S N -0.329 115.442 115.700 0.118 0.000 2.387 115 S HA -0.138 4.345 4.470 0.021 0.000 0.226 115 S C 1.955 176.562 174.600 0.011 0.000 1.026 115 S CA 1.177 59.409 58.200 0.053 0.000 0.972 115 S CB -0.855 62.368 63.200 0.039 0.000 0.814 115 S HN 0.426 nan 8.310 nan 0.000 0.477 116 I N 2.002 122.564 120.570 -0.015 0.000 2.179 116 I HA -0.148 4.035 4.170 0.021 0.000 0.242 116 I C 2.797 178.886 176.117 -0.047 0.000 1.088 116 I CA 1.354 62.632 61.300 -0.037 0.000 1.357 116 I CB -0.351 37.613 38.000 -0.060 0.000 1.051 116 I HN 0.210 nan 8.210 nan 0.000 0.409 117 E N 0.956 121.104 120.200 -0.086 0.000 2.110 117 E HA -0.199 4.164 4.350 0.021 0.000 0.193 117 E C 2.308 178.897 176.600 -0.020 0.000 0.988 117 E CA 1.483 57.831 56.400 -0.087 0.000 0.804 117 E CB -0.373 29.226 29.700 -0.169 0.000 0.745 117 E HN 0.515 nan 8.360 nan 0.000 0.458 118 A N 1.785 124.611 122.820 0.011 0.000 1.898 118 A HA -0.187 4.145 4.320 0.021 0.000 0.216 118 A C 1.837 179.468 177.584 0.079 0.000 1.181 118 A CA 1.719 53.789 52.037 0.054 0.000 0.620 118 A CB -0.361 18.675 19.000 0.061 0.000 0.819 118 A HN 0.069 nan 8.150 nan 0.000 0.442 119 D N -0.002 120.423 120.400 0.042 0.000 2.104 119 D HA -0.136 4.516 4.640 0.021 0.000 0.194 119 D C 1.925 178.277 176.300 0.087 0.000 0.994 119 D CA 1.442 55.471 54.000 0.048 0.000 0.830 119 D CB -0.319 40.484 40.800 0.005 0.000 0.959 119 D HN 0.466 nan 8.370 nan 0.000 0.452 120 K N 0.616 121.043 120.400 0.044 0.000 2.032 120 K HA -0.175 4.158 4.320 0.021 0.000 0.209 120 K C 2.124 178.754 176.600 0.051 0.000 1.048 120 K CA 1.032 57.340 56.287 0.036 0.000 0.927 120 K CB -0.097 32.402 32.500 -0.001 0.000 0.712 120 K HN 0.032 nan 8.250 nan 0.000 0.441 121 K N 0.368 120.799 120.400 0.052 0.000 2.032 121 K HA -0.186 4.146 4.320 0.021 0.000 0.209 121 K C 2.042 178.681 176.600 0.065 0.000 1.048 121 K CA 1.416 57.730 56.287 0.045 0.000 0.927 121 K CB -0.220 32.306 32.500 0.042 0.000 0.712 121 K HN 0.023 nan 8.250 nan 0.000 0.441 122 F N 1.853 121.797 119.950 -0.009 0.000 2.095 122 F HA -0.224 4.316 4.527 0.021 0.000 0.298 122 F C 2.264 178.061 175.800 -0.005 0.000 1.104 122 F CA 1.891 59.888 58.000 -0.005 0.000 1.232 122 F CB -0.128 38.870 39.000 -0.003 0.000 0.987 122 F HN -0.040 nan 8.300 nan 0.000 0.475 123 K N 0.299 120.838 120.400 0.231 0.000 2.057 123 K HA -0.187 4.146 4.320 0.021 0.000 0.207 123 K C 2.285 178.891 176.600 0.011 0.000 1.049 123 K CA 1.512 57.879 56.287 0.134 0.000 0.931 123 K CB -0.457 32.113 32.500 0.116 0.000 0.714 123 K HN 0.399 nan 8.250 nan 0.000 0.440 124 L N 1.064 122.285 121.223 -0.003 0.000 1.994 124 L HA -0.190 4.163 4.340 0.021 0.000 0.208 124 L C 2.240 179.072 176.870 -0.063 0.000 1.071 124 L CA 1.582 56.407 54.840 -0.026 0.000 0.745 124 L CB -0.284 41.764 42.059 -0.018 0.000 0.892 124 L HN 0.319 nan 8.230 nan 0.000 0.431 125 I N -0.094 120.413 120.570 -0.106 0.000 2.226 125 I HA -0.353 3.830 4.170 0.021 0.000 0.245 125 I C 2.648 178.664 176.117 -0.168 0.000 1.100 125 I CA 1.287 62.502 61.300 -0.142 0.000 1.374 125 I CB -0.344 37.544 38.000 -0.188 0.000 1.057 125 I HN 0.292 nan 8.210 nan 0.000 0.413 126 K N 0.869 121.131 120.400 -0.230 0.000 2.063 126 K HA -0.249 4.084 4.320 0.021 0.000 0.208 126 K C 2.142 178.692 176.600 -0.083 0.000 1.048 126 K CA 1.636 57.814 56.287 -0.182 0.000 0.928 126 K CB -0.034 32.364 32.500 -0.169 0.000 0.713 126 K HN 0.371 nan 8.250 nan 0.000 0.442 127 Q N 0.315 120.081 119.800 -0.056 0.000 2.084 127 Q HA -0.149 4.203 4.340 0.021 0.000 0.202 127 Q C 2.190 178.169 176.000 -0.035 0.000 0.978 127 Q CA 1.784 57.568 55.803 -0.031 0.000 0.844 127 Q CB -0.112 28.614 28.738 -0.019 0.000 0.898 127 Q HN 0.370 nan 8.270 nan 0.000 0.426 128 I N 0.807 121.350 120.570 -0.045 0.000 2.202 128 I HA -0.256 3.927 4.170 0.021 0.000 0.242 128 I C 2.200 178.293 176.117 -0.040 0.000 1.091 128 I CA 1.003 62.279 61.300 -0.040 0.000 1.368 128 I CB -0.253 37.722 38.000 -0.043 0.000 1.058 128 I HN 0.187 nan 8.210 nan 0.000 0.410 129 E N 0.711 120.880 120.200 -0.053 0.000 2.110 129 E HA -0.218 4.144 4.350 0.021 0.000 0.193 129 E C 1.696 178.277 176.600 -0.032 0.000 0.988 129 E CA 1.235 57.607 56.400 -0.046 0.000 0.804 129 E CB -0.394 29.267 29.700 -0.064 0.000 0.745 129 E HN 0.492 nan 8.360 nan 0.000 0.458 130 D N 0.835 121.216 120.400 -0.031 0.000 2.117 130 D HA -0.140 4.512 4.640 0.021 0.000 0.197 130 D C 1.914 178.206 176.300 -0.012 0.000 0.987 130 D CA 1.130 55.120 54.000 -0.016 0.000 0.829 130 D CB -0.082 40.711 40.800 -0.013 0.000 0.961 130 D HN -0.010 nan 8.370 nan 0.000 0.460 131 K N 0.762 121.151 120.400 -0.018 0.000 2.057 131 K HA 0.022 4.355 4.320 0.021 0.000 0.206 131 K C 2.061 178.649 176.600 -0.020 0.000 1.050 131 K CA 0.596 56.873 56.287 -0.017 0.000 0.935 131 K CB -0.506 31.983 32.500 -0.019 0.000 0.715 131 K HN 0.124 nan 8.250 nan 0.000 0.439 132 I N 0.897 121.454 120.570 -0.023 0.000 2.208 132 I HA -0.277 3.906 4.170 0.021 0.000 0.245 132 I C 2.036 178.141 176.117 -0.021 0.000 1.097 132 I CA 1.276 62.561 61.300 -0.026 0.000 1.363 132 I CB -0.236 37.749 38.000 -0.024 0.000 1.051 132 I HN 0.222 nan 8.210 nan 0.000 0.413 133 E N 0.454 120.649 120.200 -0.007 0.000 2.077 133 E HA -0.265 4.097 4.350 0.021 0.000 0.193 133 E C 1.950 178.559 176.600 0.015 0.000 0.989 133 E CA 1.184 57.591 56.400 0.011 0.000 0.800 133 E CB -0.260 29.452 29.700 0.020 0.000 0.746 133 E HN 0.557 nan 8.360 nan 0.000 0.452 134 E N 0.536 120.739 120.200 0.006 0.000 2.077 134 E HA -0.153 4.210 4.350 0.021 0.000 0.193 134 E C 2.228 178.822 176.600 -0.009 0.000 0.989 134 E CA 0.784 57.188 56.400 0.007 0.000 0.800 134 E CB -0.121 29.578 29.700 -0.001 0.000 0.746 134 E HN 0.176 nan 8.360 nan 0.000 0.452 135 I N 0.795 121.348 120.570 -0.029 0.000 2.163 135 I HA -0.309 3.873 4.170 0.021 0.000 0.243 135 I C 2.412 178.469 176.117 -0.100 0.000 1.085 135 I CA 1.004 62.272 61.300 -0.053 0.000 1.347 135 I CB -0.169 37.799 38.000 -0.053 0.000 1.044 135 I HN 0.220 nan 8.210 nan 0.000 0.408 136 L N -0.311 120.838 121.223 -0.124 0.000 2.042 136 L HA -0.252 4.100 4.340 0.021 0.000 0.210 136 L C 2.719 179.430 176.870 -0.265 0.000 1.076 136 L CA 1.585 56.250 54.840 -0.290 0.000 0.749 136 L CB -0.624 41.324 42.059 -0.184 0.000 0.893 136 L HN 0.268 nan 8.230 nan 0.000 0.432 137 S N -0.174 115.528 115.700 0.003 0.000 2.382 137 S HA -0.200 4.282 4.470 0.021 0.000 0.228 137 S C 2.021 176.755 174.600 0.224 0.000 1.027 137 S CA 1.318 59.625 58.200 0.178 0.000 0.991 137 S CB -0.031 63.286 63.200 0.195 0.000 0.823 137 S HN 0.331 nan 8.310 nan 0.000 0.469 138 K N 0.400 120.846 120.400 0.077 0.000 2.057 138 K HA -0.007 4.326 4.320 0.021 0.000 0.207 138 K C 2.048 178.675 176.600 0.045 0.000 1.049 138 K CA 1.715 58.038 56.287 0.059 0.000 0.931 138 K CB -0.352 32.145 32.500 -0.005 0.000 0.714 138 K HN 0.434 nan 8.250 nan 0.000 0.440 139 I N 0.097 120.621 120.570 -0.077 0.000 2.179 139 I HA -0.297 3.885 4.170 0.021 0.000 0.242 139 I C 1.996 178.071 176.117 -0.070 0.000 1.088 139 I CA 1.333 62.550 61.300 -0.138 0.000 1.357 139 I CB -0.291 37.533 38.000 -0.293 0.000 1.051 139 I HN 0.125 nan 8.210 nan 0.000 0.409 140 Y N 0.213 120.525 120.300 0.020 0.000 2.224 140 Y HA -0.238 4.324 4.550 0.021 0.000 0.289 140 Y C 2.627 178.478 175.900 -0.082 0.000 1.146 140 Y CA 1.267 59.340 58.100 -0.045 0.000 1.182 140 Y CB -1.299 37.106 38.460 -0.091 0.000 0.983 140 Y HN 0.246 nan 8.280 nan 0.000 0.524 141 H N -0.799 118.351 119.070 0.133 0.000 2.353 141 H HA -0.131 4.438 4.556 0.021 0.000 0.300 141 H C 2.293 177.650 175.328 0.049 0.000 1.090 141 H CA 2.000 58.092 56.048 0.073 0.000 1.327 141 H CB -0.397 29.393 29.762 0.047 0.000 1.383 141 H HN 0.223 nan 8.280 nan 0.000 0.508 142 I N 0.608 121.266 120.570 0.147 0.000 2.163 142 I HA -0.271 3.912 4.170 0.021 0.000 0.243 142 I C 2.124 178.279 176.117 0.064 0.000 1.085 142 I CA 1.487 62.835 61.300 0.080 0.000 1.347 142 I CB -0.251 37.776 38.000 0.045 0.000 1.044 142 I HN 0.378 nan 8.210 nan 0.000 0.408 143 E N 0.731 120.973 120.200 0.070 0.000 2.097 143 E HA -0.247 4.116 4.350 0.021 0.000 0.196 143 E C 1.883 178.511 176.600 0.048 0.000 1.000 143 E CA 1.464 57.903 56.400 0.065 0.000 0.804 143 E CB -0.208 29.555 29.700 0.105 0.000 0.740 143 E HN 0.496 nan 8.360 nan 0.000 0.454 144 N N 0.929 119.655 118.700 0.044 0.000 2.142 144 N HA -0.148 4.604 4.740 0.021 0.000 0.186 144 N C 1.569 177.098 175.510 0.032 0.000 1.023 144 N CA 1.072 54.136 53.050 0.023 0.000 0.852 144 N CB -0.213 38.273 38.487 -0.002 0.000 0.998 144 N HN 0.281 nan 8.380 nan 0.000 0.424 145 E N 0.615 120.844 120.200 0.048 0.000 2.077 145 E HA -0.068 4.295 4.350 0.021 0.000 0.193 145 E C 1.996 178.613 176.600 0.029 0.000 0.989 145 E CA 0.670 57.096 56.400 0.042 0.000 0.800 145 E CB -0.132 29.597 29.700 0.049 0.000 0.746 145 E HN 0.320 nan 8.360 nan 0.000 0.452 146 I N 1.201 121.789 120.570 0.029 0.000 2.163 146 I HA -0.311 3.871 4.170 0.021 0.000 0.243 146 I C 2.543 178.671 176.117 0.017 0.000 1.085 146 I CA 1.032 62.345 61.300 0.022 0.000 1.347 146 I CB -0.343 37.671 38.000 0.022 0.000 1.044 146 I HN 0.115 nan 8.210 nan 0.000 0.408 147 A N 0.639 123.469 122.820 0.017 0.000 1.908 147 A HA -0.278 4.054 4.320 0.021 0.000 0.218 147 A C 2.436 180.026 177.584 0.010 0.000 1.181 147 A CA 1.997 54.041 52.037 0.012 0.000 0.627 147 A CB -0.694 18.311 19.000 0.009 0.000 0.818 147 A HN 0.381 nan 8.150 nan 0.000 0.445 148 R N -0.358 120.149 120.500 0.012 0.000 2.073 148 R HA -0.081 4.271 4.340 0.021 0.000 0.234 148 R C 1.996 178.302 176.300 0.011 0.000 1.134 148 R CA 1.737 57.844 56.100 0.012 0.000 0.952 148 R CB -0.410 29.899 30.300 0.015 0.000 0.850 148 R HN 0.545 nan 8.270 nan 0.000 0.433 149 I N 1.058 121.635 120.570 0.012 0.000 2.163 149 I HA -0.314 3.868 4.170 0.021 0.000 0.243 149 I C 2.332 178.454 176.117 0.008 0.000 1.085 149 I CA 1.600 62.907 61.300 0.010 0.000 1.347 149 I CB -0.247 37.760 38.000 0.011 0.000 1.044 149 I HN 0.195 nan 8.210 nan 0.000 0.408 150 K N 0.613 121.018 120.400 0.008 0.000 2.074 150 K HA -0.266 4.066 4.320 0.021 0.000 0.209 150 K C 2.211 178.814 176.600 0.005 0.000 1.048 150 K CA 1.604 57.895 56.287 0.007 0.000 0.926 150 K CB -0.194 32.310 32.500 0.007 0.000 0.713 150 K HN 0.221 nan 8.250 nan 0.000 0.444 151 K N 0.934 121.337 120.400 0.005 0.000 2.057 151 K HA -0.103 4.229 4.320 0.021 0.000 0.206 151 K C 2.120 178.723 176.600 0.004 0.000 1.050 151 K CA 0.789 57.079 56.287 0.004 0.000 0.935 151 K CB -0.015 32.488 32.500 0.004 0.000 0.715 151 K HN -0.018 nan 8.250 nan 0.000 0.439 152 L N 1.267 122.493 121.223 0.005 0.000 2.042 152 L HA -0.181 4.171 4.340 0.021 0.000 0.210 152 L C 2.124 178.996 176.870 0.004 0.000 1.076 152 L CA 1.501 56.344 54.840 0.005 0.000 0.749 152 L CB -0.255 41.808 42.059 0.006 0.000 0.893 152 L HN 0.355 nan 8.230 nan 0.000 0.432 153 I N -3.595 116.977 120.570 0.004 0.000 3.883 153 I HA 0.414 4.596 4.170 0.021 0.000 0.326 153 I C 0.968 177.087 176.117 0.003 0.000 1.283 153 I CA 0.230 61.533 61.300 0.004 0.000 1.161 153 I CB -0.650 37.352 38.000 0.004 0.000 1.012 153 I HN 0.193 nan 8.210 nan 0.000 0.421 154 G N 0.000 108.802 108.800 0.003 0.000 5.446 154 G HA2 0.000 3.972 3.960 0.021 0.000 0.244 154 G HA3 0.000 3.972 3.960 0.021 0.000 0.244 154 G CA 0.000 45.102 45.100 0.003 0.000 0.502 154 G HN 0.000 nan 8.290 nan 0.000 0.925