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 1bwv_1_S DATA FIRST_RESID 8 DATA SEQUENCE VRITQGTFSF LPDLTDEQIK KQIDYMISKK LAIGIEYTND IHPRXXXXXX DATA SEQUENCE XXXXXXNAYW EIWGLPLFDV TDPAAVLFEI NACRKARSNF YIKVVGFSSG DATA SEQUENCE IESTIISFIV NRPKHEPGFN LMRQEDKSRS IKYTIHSYES YKPEDERY 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 8 V HA 0.000 nan 4.120 nan 0.000 0.244 8 V C 0.000 176.106 176.094 0.020 0.000 1.182 8 V CA 0.000 62.320 62.300 0.034 0.000 1.235 8 V CB 0.000 31.881 31.823 0.096 0.000 1.184 9 R N 2.330 122.839 120.500 0.015 0.000 2.393 9 R HA 0.601 4.941 4.340 0.002 0.000 0.315 9 R C -1.075 175.247 176.300 0.037 0.000 0.952 9 R CA -0.708 55.400 56.100 0.014 0.000 0.842 9 R CB 1.278 31.544 30.300 -0.057 0.000 1.163 9 R HN 0.638 nan 8.270 nan 0.000 0.450 10 I N 4.902 125.530 120.570 0.097 0.000 2.517 10 I HA 0.027 4.198 4.170 0.002 0.000 0.285 10 I C 1.036 177.197 176.117 0.073 0.000 1.106 10 I CA 0.383 61.734 61.300 0.086 0.000 1.402 10 I CB 1.096 39.099 38.000 0.005 0.000 1.399 10 I HN 0.736 nan 8.210 nan 0.000 0.535 11 T N 2.912 117.504 114.554 0.063 0.000 3.264 11 T HA 0.249 4.600 4.350 0.002 0.000 0.257 11 T C 0.534 175.302 174.700 0.112 0.000 0.976 11 T CA -0.533 61.627 62.100 0.100 0.000 0.908 11 T CB -0.248 68.705 68.868 0.142 0.000 1.082 11 T HN 0.506 nan 8.240 nan 0.000 0.567 12 Q N 1.108 120.955 119.800 0.079 0.000 2.340 12 Q HA 0.535 4.875 4.340 0.002 0.000 0.249 12 Q C 0.574 176.613 176.000 0.064 0.000 0.957 12 Q CA 0.286 56.121 55.803 0.054 0.000 0.882 12 Q CB 0.908 29.684 28.738 0.064 0.000 1.235 12 Q HN 0.759 nan 8.270 nan 0.000 0.439 13 G N 0.417 109.225 108.800 0.014 0.000 2.650 13 G HA2 -0.181 3.780 3.960 0.002 0.000 0.686 13 G HA3 -0.181 3.780 3.960 0.002 0.000 0.686 13 G C 0.268 175.146 174.900 -0.037 0.000 1.205 13 G CA -0.385 44.724 45.100 0.015 0.000 0.781 13 G HN 0.532 nan 8.290 nan 0.000 0.648 14 T N 0.471 114.926 114.554 -0.165 0.000 2.915 14 T HA 0.054 4.405 4.350 0.002 0.000 0.269 14 T C 1.262 175.611 174.700 -0.584 0.000 1.071 14 T CA 2.203 64.005 62.100 -0.497 0.000 1.132 14 T CB -0.146 68.207 68.868 -0.858 0.000 0.878 14 T HN 0.462 nan 8.240 nan 0.000 0.479 15 F N 0.418 120.422 119.950 0.090 0.000 2.805 15 F HA 0.417 4.946 4.527 0.002 0.000 0.317 15 F C 1.555 177.424 175.800 0.116 0.000 1.146 15 F CA -0.855 57.182 58.000 0.061 0.000 1.265 15 F CB -0.038 38.947 39.000 -0.025 0.000 0.992 15 F HN -0.081 nan 8.300 nan 0.000 0.511 16 S N -0.416 115.440 115.700 0.260 0.000 2.607 16 S HA -0.012 4.458 4.470 0.002 0.000 0.224 16 S C 1.448 176.159 174.600 0.185 0.000 0.969 16 S CA 0.434 58.763 58.200 0.215 0.000 0.927 16 S CB -0.373 62.932 63.200 0.175 0.000 0.772 16 S HN 0.310 nan 8.310 nan 0.000 0.533 17 F N 1.400 121.401 119.950 0.085 0.000 2.789 17 F HA 0.349 4.877 4.527 0.001 0.000 0.300 17 F C 0.725 176.563 175.800 0.064 0.000 1.132 17 F CA 0.041 58.079 58.000 0.064 0.000 1.404 17 F CB -0.001 39.026 39.000 0.046 0.000 1.114 17 F HN 0.079 nan 8.300 nan 0.000 0.584 18 L N -0.030 121.327 121.223 0.224 0.000 2.387 18 L HA 0.365 4.706 4.340 0.002 0.000 0.266 18 L C -1.910 175.010 176.870 0.084 0.000 1.059 18 L CA -2.195 52.726 54.840 0.135 0.000 0.801 18 L CB 0.196 42.325 42.059 0.117 0.000 1.223 18 L HN -0.266 nan 8.230 nan 0.000 0.456 19 P HA -0.042 nan 4.420 nan 0.000 0.267 19 P C -1.086 176.238 177.300 0.040 0.000 1.201 19 P CA -0.131 62.987 63.100 0.030 0.000 0.775 19 P CB 0.283 31.990 31.700 0.013 0.000 0.854 20 D N 1.845 122.269 120.400 0.040 0.000 2.472 20 D HA 0.001 4.642 4.640 0.002 0.000 0.248 20 D C 0.379 176.701 176.300 0.036 0.000 1.174 20 D CA 0.396 54.428 54.000 0.054 0.000 0.883 20 D CB 0.373 41.197 40.800 0.039 0.000 1.149 20 D HN 0.243 nan 8.370 nan 0.000 0.488 21 L N 2.546 123.799 121.223 0.049 0.000 2.490 21 L HA 0.016 4.357 4.340 0.002 0.000 0.274 21 L C 1.532 178.415 176.870 0.020 0.000 1.201 21 L CA -0.082 54.765 54.840 0.012 0.000 0.869 21 L CB -0.044 42.020 42.059 0.010 0.000 1.123 21 L HN 0.385 nan 8.230 nan 0.000 0.484 22 T N -2.087 112.465 114.554 -0.004 0.000 2.868 22 T HA 0.071 4.422 4.350 0.002 0.000 0.292 22 T C 0.787 175.494 174.700 0.012 0.000 1.028 22 T CA -0.870 61.231 62.100 0.002 0.000 1.059 22 T CB 1.113 69.975 68.868 -0.010 0.000 0.991 22 T HN 0.499 nan 8.240 nan 0.000 0.531 23 D N 0.138 120.549 120.400 0.019 0.000 2.203 23 D HA -0.132 4.509 4.640 0.002 0.000 0.199 23 D C 1.890 178.205 176.300 0.024 0.000 0.997 23 D CA 1.004 55.022 54.000 0.030 0.000 0.863 23 D CB -0.076 40.739 40.800 0.026 0.000 0.928 23 D HN 0.662 nan 8.370 nan 0.000 0.458 24 E N 0.493 120.698 120.200 0.008 0.000 2.051 24 E HA -0.163 4.188 4.350 0.002 0.000 0.192 24 E C 2.003 178.592 176.600 -0.017 0.000 0.991 24 E CA 0.909 57.308 56.400 -0.002 0.000 0.799 24 E CB 0.005 29.699 29.700 -0.010 0.000 0.748 24 E HN 0.445 nan 8.360 nan 0.000 0.449 25 Q N -0.078 119.700 119.800 -0.038 0.000 2.119 25 Q HA -0.076 4.265 4.340 0.002 0.000 0.201 25 Q C 2.410 178.362 176.000 -0.079 0.000 0.972 25 Q CA 1.073 56.823 55.803 -0.088 0.000 0.847 25 Q CB -0.034 28.629 28.738 -0.125 0.000 0.903 25 Q HN 0.314 nan 8.270 nan 0.000 0.433 26 I N 0.818 121.388 120.570 0.001 0.000 2.226 26 I HA -0.288 3.883 4.170 0.002 0.000 0.245 26 I C 2.555 178.732 176.117 0.099 0.000 1.100 26 I CA 0.936 62.295 61.300 0.098 0.000 1.374 26 I CB -0.333 37.769 38.000 0.171 0.000 1.057 26 I HN 0.138 nan 8.210 nan 0.000 0.413 27 K N 1.814 122.254 120.400 0.067 0.000 2.044 27 K HA -0.223 4.098 4.320 0.002 0.000 0.210 27 K C 1.975 178.609 176.600 0.057 0.000 1.049 27 K CA 1.749 58.077 56.287 0.067 0.000 0.927 27 K CB -0.143 32.385 32.500 0.046 0.000 0.713 27 K HN 0.310 nan 8.250 nan 0.000 0.443 28 K N 0.129 120.540 120.400 0.017 0.000 2.147 28 K HA -0.124 4.196 4.320 0.002 0.000 0.205 28 K C 2.176 178.794 176.600 0.030 0.000 1.049 28 K CA 0.988 57.279 56.287 0.007 0.000 0.936 28 K CB 0.030 32.503 32.500 -0.044 0.000 0.722 28 K HN 0.196 nan 8.250 nan 0.000 0.446 29 Q N 0.615 120.416 119.800 0.002 0.000 2.123 29 Q HA -0.034 4.307 4.340 0.002 0.000 0.199 29 Q C 2.152 178.289 176.000 0.228 0.000 0.966 29 Q CA 1.068 56.900 55.803 0.047 0.000 0.845 29 Q CB -0.135 28.512 28.738 -0.152 0.000 0.907 29 Q HN 0.402 nan 8.270 nan 0.000 0.439 30 I N 1.203 121.899 120.570 0.209 0.000 2.315 30 I HA -0.251 3.920 4.170 0.002 0.000 0.248 30 I C 1.572 177.779 176.117 0.150 0.000 1.117 30 I CA 0.981 62.400 61.300 0.198 0.000 1.404 30 I CB -0.270 37.827 38.000 0.162 0.000 1.071 30 I HN 0.072 nan 8.210 nan 0.000 0.419 31 D N 0.294 120.770 120.400 0.127 0.000 2.149 31 D HA -0.251 4.390 4.640 0.002 0.000 0.198 31 D C 1.907 178.280 176.300 0.122 0.000 0.990 31 D CA 1.443 55.505 54.000 0.102 0.000 0.839 31 D CB -0.380 40.470 40.800 0.084 0.000 0.948 31 D HN 0.384 nan 8.370 nan 0.000 0.460 32 Y N 1.153 121.479 120.300 0.042 0.000 2.145 32 Y HA -0.185 4.365 4.550 0.001 0.000 0.286 32 Y C 2.409 178.346 175.900 0.062 0.000 1.145 32 Y CA 1.520 59.646 58.100 0.044 0.000 1.148 32 Y CB -0.367 38.118 38.460 0.041 0.000 0.981 32 Y HN -0.141 nan 8.280 nan 0.000 0.507 33 M N -0.486 119.141 119.600 0.045 0.000 2.159 33 M HA -0.224 4.257 4.480 0.002 0.000 0.263 33 M C 2.161 178.427 176.300 -0.057 0.000 1.063 33 M CA 1.880 57.158 55.300 -0.036 0.000 1.110 33 M CB -0.440 32.235 32.600 0.125 0.000 1.374 33 M HN 0.323 nan 8.290 nan 0.000 0.411 34 I N -0.058 120.510 120.570 -0.002 0.000 2.252 34 I HA -0.254 3.917 4.170 0.002 0.000 0.245 34 I C 2.510 178.609 176.117 -0.029 0.000 1.102 34 I CA 1.478 62.780 61.300 0.003 0.000 1.385 34 I CB -0.371 37.648 38.000 0.032 0.000 1.064 34 I HN 0.337 nan 8.210 nan 0.000 0.414 35 S N 0.262 115.928 115.700 -0.057 0.000 2.447 35 S HA -0.110 4.361 4.470 0.002 0.000 0.233 35 S C 1.694 176.230 174.600 -0.107 0.000 1.006 35 S CA 0.723 58.885 58.200 -0.064 0.000 0.957 35 S CB -0.301 62.871 63.200 -0.046 0.000 0.773 35 S HN 0.414 nan 8.310 nan 0.000 0.507 36 K N 0.691 120.978 120.400 -0.188 0.000 2.437 36 K HA 0.219 4.540 4.320 0.002 0.000 0.198 36 K C -0.483 176.065 176.600 -0.088 0.000 1.024 36 K CA -0.178 56.003 56.287 -0.178 0.000 1.148 36 K CB 0.087 32.391 32.500 -0.326 0.000 0.860 36 K HN 0.108 nan 8.250 nan 0.000 0.515 37 K N 0.960 121.333 120.400 -0.045 0.000 3.077 37 K HA -0.174 4.147 4.320 0.002 0.000 0.264 37 K C -0.601 176.022 176.600 0.038 0.000 1.008 37 K CA 0.478 56.769 56.287 0.008 0.000 0.740 37 K CB -1.703 30.808 32.500 0.018 0.000 1.273 37 K HN 0.217 nan 8.250 nan 0.000 0.477 38 L N 0.022 121.259 121.223 0.022 0.000 2.375 38 L HA 0.532 4.873 4.340 0.002 0.000 0.271 38 L C 0.915 177.831 176.870 0.077 0.000 1.107 38 L CA -0.835 54.040 54.840 0.060 0.000 0.806 38 L CB 1.149 43.229 42.059 0.035 0.000 1.146 38 L HN 0.242 nan 8.230 nan 0.000 0.447 39 A N 3.885 126.772 122.820 0.111 0.000 2.366 39 A HA 0.607 4.928 4.320 0.002 0.000 0.272 39 A C -0.338 177.196 177.584 -0.083 0.000 1.135 39 A CA -0.282 51.719 52.037 -0.060 0.000 0.804 39 A CB -0.001 18.908 19.000 -0.152 0.000 1.064 39 A HN 0.621 nan 8.150 nan 0.000 0.499 40 I N 2.298 122.783 120.570 -0.143 0.000 2.378 40 I HA 0.539 4.710 4.170 0.002 0.000 0.291 40 I C 0.736 176.787 176.117 -0.110 0.000 0.992 40 I CA -0.262 60.997 61.300 -0.069 0.000 1.154 40 I CB 2.070 40.063 38.000 -0.010 0.000 1.315 40 I HN 0.704 nan 8.210 nan 0.000 0.448 41 G N 6.512 115.268 108.800 -0.074 0.000 2.481 41 G HA2 0.806 4.767 3.960 0.002 0.000 0.315 41 G HA3 0.806 4.767 3.960 0.002 0.000 0.315 41 G C -1.064 173.827 174.900 -0.015 0.000 1.231 41 G CA -0.512 44.556 45.100 -0.055 0.000 0.968 41 G HN 0.468 nan 8.290 nan 0.000 0.482 42 I N 0.941 121.550 120.570 0.065 0.000 2.436 42 I HA 0.392 4.563 4.170 0.002 0.000 0.289 42 I C -0.402 175.835 176.117 0.200 0.000 1.010 42 I CA -0.465 60.895 61.300 0.100 0.000 1.098 42 I CB 2.174 40.265 38.000 0.152 0.000 1.266 42 I HN 0.422 nan 8.210 nan 0.000 0.434 43 E N 5.500 125.810 120.200 0.184 0.000 2.369 43 E HA 0.598 4.948 4.350 0.002 0.000 0.270 43 E C -1.772 175.145 176.600 0.528 0.000 0.909 43 E CA -0.841 55.728 56.400 0.282 0.000 0.775 43 E CB 3.077 32.866 29.700 0.149 0.000 1.270 43 E HN 0.493 nan 8.360 nan 0.000 0.445 44 Y N -1.882 118.701 120.300 0.472 0.000 2.571 44 Y HA 0.782 5.333 4.550 0.002 0.000 0.341 44 Y C -0.905 175.153 175.900 0.264 0.000 1.076 44 Y CA -0.841 57.508 58.100 0.415 0.000 1.029 44 Y CB 1.639 40.171 38.460 0.120 0.000 1.308 44 Y HN 0.490 nan 8.280 nan 0.000 0.461 45 T N -0.679 113.978 114.554 0.170 0.000 2.786 45 T HA 0.321 4.672 4.350 0.002 0.000 0.316 45 T C -1.102 173.643 174.700 0.076 0.000 1.503 45 T CA -0.950 61.145 62.100 -0.009 0.000 1.019 45 T CB 1.349 69.822 68.868 -0.659 0.000 1.415 45 T HN 0.908 nan 8.240 nan 0.000 0.496 46 N N -0.883 117.807 118.700 -0.017 0.000 2.351 46 N HA 0.281 5.022 4.740 0.002 0.000 0.254 46 N C -1.066 174.439 175.510 -0.009 0.000 1.241 46 N CA -0.409 52.628 53.050 -0.021 0.000 0.883 46 N CB 0.540 38.856 38.487 -0.286 0.000 1.202 46 N HN 0.708 nan 8.380 nan 0.000 0.512 47 D N 0.904 121.217 120.400 -0.144 0.000 2.378 47 D HA 0.195 4.836 4.640 0.002 0.000 0.265 47 D C -0.368 175.797 176.300 -0.225 0.000 1.229 47 D CA -0.677 53.222 54.000 -0.168 0.000 0.914 47 D CB 0.367 41.074 40.800 -0.155 0.000 1.140 47 D HN 0.197 nan 8.370 nan 0.000 0.516 48 I N 0.859 121.306 120.570 -0.205 0.000 3.525 48 I HA 0.227 4.398 4.170 0.002 0.000 0.311 48 I C 0.697 176.893 176.117 0.132 0.000 1.329 48 I CA -0.653 60.528 61.300 -0.197 0.000 1.382 48 I CB -0.898 36.831 38.000 -0.452 0.000 1.328 48 I HN 0.338 nan 8.210 nan 0.000 0.493 49 H N 4.473 123.577 119.070 0.056 0.000 2.764 49 H HA 0.152 4.708 4.556 0.001 0.000 0.341 49 H C -1.439 173.917 175.328 0.047 0.000 1.072 49 H CA -1.332 54.797 56.048 0.136 0.000 1.444 49 H CB 1.635 31.405 29.762 0.013 0.000 1.458 49 H HN 0.097 nan 8.280 nan 0.000 0.572 50 P HA -0.170 nan 4.420 nan 0.000 0.216 50 P C 0.511 177.809 177.300 -0.004 0.000 1.150 50 P CA 1.277 64.294 63.100 -0.138 0.000 0.843 50 P CB 0.374 31.895 31.700 -0.298 0.000 0.787 65 A N 1.509 124.275 122.820 -0.089 0.000 2.015 65 A HA 0.050 4.371 4.320 0.002 0.000 0.219 65 A C -0.154 177.134 177.584 -0.493 0.000 1.163 65 A CA 1.247 53.056 52.037 -0.380 0.000 0.646 65 A CB -0.255 18.321 19.000 -0.706 0.000 0.806 65 A HN 0.486 nan 8.150 nan 0.000 0.448 66 Y N -1.285 119.135 120.300 0.201 0.000 2.555 66 Y HA 0.415 4.966 4.550 0.002 0.000 0.326 66 Y C -0.586 175.475 175.900 0.268 0.000 0.984 66 Y CA -1.751 56.457 58.100 0.180 0.000 1.298 66 Y CB 0.097 38.610 38.460 0.089 0.000 1.094 66 Y HN 0.269 nan 8.280 nan 0.000 0.500 67 W N 1.950 123.290 121.300 0.066 0.000 2.129 67 W HA 0.332 4.993 4.660 0.001 0.000 0.349 67 W C 0.395 176.868 176.519 -0.077 0.000 1.279 67 W CA -0.984 56.359 57.345 -0.003 0.000 1.306 67 W CB 0.582 30.038 29.460 -0.006 0.000 1.140 67 W HN 0.304 nan 8.180 nan 0.000 0.613 68 E N 1.621 121.774 120.200 -0.078 0.000 2.360 68 E HA 0.175 4.526 4.350 0.002 0.000 0.269 68 E C -0.132 176.319 176.600 -0.248 0.000 1.022 68 E CA -0.261 55.949 56.400 -0.316 0.000 0.887 68 E CB 0.381 29.599 29.700 -0.803 0.000 0.990 68 E HN 0.242 nan 8.360 nan 0.000 0.426 69 I N 1.622 122.163 120.570 -0.047 0.000 2.428 69 I HA 0.133 4.304 4.170 0.002 0.000 0.289 69 I C 0.517 176.773 176.117 0.231 0.000 1.019 69 I CA -0.558 60.794 61.300 0.086 0.000 1.351 69 I CB 0.832 38.863 38.000 0.051 0.000 1.412 69 I HN 0.333 nan 8.210 nan 0.000 0.513 70 W N 8.236 129.637 121.300 0.168 0.000 2.360 70 W HA 0.421 5.082 4.660 0.001 0.000 0.344 70 W C 0.526 177.093 176.519 0.080 0.000 1.025 70 W CA 0.400 57.866 57.345 0.200 0.000 1.480 70 W CB 0.318 29.886 29.460 0.181 0.000 1.350 70 W HN 0.905 nan 8.180 nan 0.000 0.382 71 G N 3.527 112.183 108.800 -0.240 0.000 2.509 71 G HA2 -0.324 3.637 3.960 0.002 0.000 0.259 71 G HA3 -0.324 3.637 3.960 0.002 0.000 0.259 71 G C -1.641 173.212 174.900 -0.079 0.000 1.169 71 G CA 0.006 44.964 45.100 -0.237 0.000 0.953 71 G HN 0.560 nan 8.290 nan 0.000 0.563 72 L N 2.845 124.034 121.223 -0.056 0.000 2.362 72 L HA 0.658 4.999 4.340 0.002 0.000 0.271 72 L C -1.660 175.180 176.870 -0.049 0.000 1.002 72 L CA -1.673 53.157 54.840 -0.017 0.000 0.818 72 L CB 1.700 43.774 42.059 0.024 0.000 1.298 72 L HN 0.603 nan 8.230 nan 0.000 0.420 73 P HA 0.020 nan 4.420 nan 0.000 0.262 73 P C -0.926 176.098 177.300 -0.461 0.000 1.182 73 P CA -0.255 62.637 63.100 -0.347 0.000 0.761 73 P CB 0.329 31.693 31.700 -0.559 0.000 0.795 74 L N 3.954 124.998 121.223 -0.298 0.000 2.385 74 L HA 0.140 4.481 4.340 0.002 0.000 0.281 74 L C 1.477 178.188 176.870 -0.266 0.000 1.106 74 L CA 0.452 55.199 54.840 -0.156 0.000 0.856 74 L CB -0.650 41.387 42.059 -0.036 0.000 1.186 74 L HN 0.300 nan 8.230 nan 0.000 0.453 75 F N 0.174 120.142 119.950 0.031 0.000 2.148 75 F HA 0.050 4.578 4.527 0.001 0.000 0.285 75 F C 1.076 176.897 175.800 0.036 0.000 1.092 75 F CA 0.723 58.742 58.000 0.032 0.000 1.218 75 F CB 0.185 39.196 39.000 0.018 0.000 1.059 75 F HN 0.412 nan 8.300 nan 0.000 0.490 76 D N 1.348 121.883 120.400 0.224 0.000 2.467 76 D HA 0.289 4.930 4.640 0.002 0.000 0.220 76 D C -0.890 175.465 176.300 0.092 0.000 1.103 76 D CA 0.200 54.280 54.000 0.134 0.000 0.886 76 D CB 1.733 42.596 40.800 0.105 0.000 1.025 76 D HN -0.170 nan 8.370 nan 0.000 0.514 77 V N 2.184 122.142 119.914 0.074 0.000 2.394 77 V HA 0.192 4.313 4.120 0.002 0.000 0.282 77 V C 1.148 177.271 176.094 0.050 0.000 1.031 77 V CA -0.310 62.025 62.300 0.058 0.000 0.881 77 V CB 1.690 33.544 31.823 0.053 0.000 0.982 77 V HN 0.488 nan 8.190 nan 0.000 0.451 78 T N 1.546 116.127 114.554 0.044 0.000 3.038 78 T HA 0.081 4.432 4.350 0.002 0.000 0.244 78 T C 0.318 175.040 174.700 0.037 0.000 1.016 78 T CA 0.212 62.334 62.100 0.037 0.000 1.098 78 T CB 0.132 69.018 68.868 0.031 0.000 0.954 78 T HN 0.689 nan 8.240 nan 0.000 0.469 79 D N 2.435 122.858 120.400 0.039 0.000 2.349 79 D HA 0.280 4.921 4.640 0.002 0.000 0.232 79 D C -1.507 174.824 176.300 0.052 0.000 1.071 79 D CA -2.597 51.427 54.000 0.039 0.000 0.832 79 D CB 1.782 42.599 40.800 0.030 0.000 1.086 79 D HN -0.078 nan 8.370 nan 0.000 0.504 80 P HA -0.210 nan 4.420 nan 0.000 0.217 80 P C 1.054 178.403 177.300 0.081 0.000 1.148 80 P CA 0.906 64.049 63.100 0.072 0.000 0.828 80 P CB 0.176 31.918 31.700 0.070 0.000 0.783 81 A N 0.517 123.380 122.820 0.072 0.000 2.019 81 A HA -0.060 4.261 4.320 0.002 0.000 0.219 81 A C 2.492 180.148 177.584 0.119 0.000 1.164 81 A CA 1.959 54.047 52.037 0.085 0.000 0.644 81 A CB -1.361 17.673 19.000 0.057 0.000 0.805 81 A HN 0.262 nan 8.150 nan 0.000 0.449 82 A N -0.518 122.362 122.820 0.100 0.000 1.902 82 A HA 0.007 4.328 4.320 0.002 0.000 0.217 82 A C 2.207 179.904 177.584 0.188 0.000 1.181 82 A CA 1.810 53.924 52.037 0.129 0.000 0.623 82 A CB -0.810 18.242 19.000 0.086 0.000 0.818 82 A HN 0.400 nan 8.150 nan 0.000 0.443 83 V N 0.035 120.032 119.914 0.138 0.000 2.379 83 V HA -0.171 3.950 4.120 0.002 0.000 0.245 83 V C 2.477 178.647 176.094 0.126 0.000 1.044 83 V CA 1.329 63.704 62.300 0.125 0.000 1.036 83 V CB -0.736 31.146 31.823 0.099 0.000 0.664 83 V HN 0.457 nan 8.190 nan 0.000 0.453 84 L N -0.682 120.618 121.223 0.128 0.000 2.042 84 L HA -0.200 4.141 4.340 0.002 0.000 0.210 84 L C 2.350 179.290 176.870 0.116 0.000 1.076 84 L CA 2.201 57.106 54.840 0.108 0.000 0.749 84 L CB -1.342 40.782 42.059 0.108 0.000 0.893 84 L HN 0.407 nan 8.230 nan 0.000 0.432 85 F N 1.207 121.179 119.950 0.038 0.000 2.095 85 F HA -0.228 4.300 4.527 0.002 0.000 0.298 85 F C 2.528 178.361 175.800 0.055 0.000 1.104 85 F CA 1.651 59.676 58.000 0.041 0.000 1.232 85 F CB -0.058 38.971 39.000 0.049 0.000 0.987 85 F HN 0.120 nan 8.300 nan 0.000 0.475 86 E N 0.478 120.726 120.200 0.079 0.000 2.150 86 E HA -0.149 4.202 4.350 0.002 0.000 0.193 86 E C 2.471 179.005 176.600 -0.111 0.000 0.985 86 E CA 1.298 57.727 56.400 0.049 0.000 0.814 86 E CB -0.467 29.377 29.700 0.240 0.000 0.752 86 E HN 0.512 nan 8.360 nan 0.000 0.466 87 I N 1.139 121.649 120.570 -0.099 0.000 2.179 87 I HA -0.298 3.873 4.170 0.002 0.000 0.242 87 I C 1.873 177.839 176.117 -0.251 0.000 1.088 87 I CA 1.192 62.392 61.300 -0.167 0.000 1.357 87 I CB -0.318 37.642 38.000 -0.067 0.000 1.051 87 I HN 0.090 nan 8.210 nan 0.000 0.409 88 N N 0.529 119.101 118.700 -0.213 0.000 2.244 88 N HA -0.111 4.629 4.740 0.002 0.000 0.183 88 N C 1.931 177.241 175.510 -0.334 0.000 1.016 88 N CA 1.031 53.942 53.050 -0.231 0.000 0.866 88 N CB -0.129 38.260 38.487 -0.162 0.000 0.980 88 N HN 0.327 nan 8.380 nan 0.000 0.430 89 A N 0.251 122.809 122.820 -0.438 0.000 1.902 89 A HA -0.179 4.142 4.320 0.002 0.000 0.217 89 A C 2.466 179.718 177.584 -0.554 0.000 1.181 89 A CA 1.060 52.858 52.037 -0.398 0.000 0.623 89 A CB -1.163 17.665 19.000 -0.287 0.000 0.818 89 A HN 0.533 nan 8.150 nan 0.000 0.443 90 C N -0.453 118.274 119.300 -0.955 0.000 2.432 90 C HA -0.068 4.393 4.460 0.002 0.000 0.277 90 C C 2.883 177.363 174.990 -0.851 0.000 1.249 90 C CA 1.269 59.343 59.018 -1.574 0.000 1.725 90 C CB -1.323 25.493 27.740 -1.541 0.000 2.028 90 C HN 0.648 nan 8.230 nan 0.000 0.477 91 R N 0.308 120.494 120.500 -0.523 0.000 2.105 91 R HA -0.130 4.211 4.340 0.002 0.000 0.239 91 R C 2.492 178.627 176.300 -0.274 0.000 1.135 91 R CA 1.329 57.232 56.100 -0.328 0.000 0.967 91 R CB -0.332 29.835 30.300 -0.222 0.000 0.861 91 R HN 0.477 nan 8.270 nan 0.000 0.442 92 K N 0.545 120.779 120.400 -0.277 0.000 2.057 92 K HA -0.039 4.282 4.320 0.002 0.000 0.206 92 K C 1.824 178.311 176.600 -0.189 0.000 1.050 92 K CA 1.524 57.697 56.287 -0.190 0.000 0.935 92 K CB -0.009 32.393 32.500 -0.164 0.000 0.715 92 K HN 0.168 nan 8.250 nan 0.000 0.439 93 A N 0.780 123.435 122.820 -0.275 0.000 2.072 93 A HA 0.023 4.344 4.320 0.002 0.000 0.216 93 A C 0.880 178.285 177.584 -0.297 0.000 1.156 93 A CA 0.578 52.481 52.037 -0.223 0.000 0.701 93 A CB 0.167 19.080 19.000 -0.145 0.000 0.816 93 A HN 0.090 nan 8.150 nan 0.000 0.458 94 R N 0.015 120.259 120.500 -0.427 0.000 2.738 94 R HA 0.316 4.656 4.340 0.002 0.000 0.280 94 R C 0.298 176.530 176.300 -0.113 0.000 1.456 94 R CA 0.192 56.029 56.100 -0.439 0.000 1.612 94 R CB -0.263 29.423 30.300 -1.024 0.000 1.286 94 R HN 0.345 nan 8.270 nan 0.000 0.660 95 S N 1.373 117.053 115.700 -0.033 0.000 2.399 95 S HA -0.127 4.344 4.470 0.002 0.000 0.231 95 S C 1.169 175.771 174.600 0.002 0.000 1.022 95 S CA 1.179 59.360 58.200 -0.032 0.000 0.983 95 S CB -0.055 63.125 63.200 -0.034 0.000 0.803 95 S HN 0.534 nan 8.310 nan 0.000 0.480 96 N N 0.381 119.143 118.700 0.104 0.000 2.839 96 N HA 0.305 5.046 4.740 0.002 0.000 0.314 96 N C -1.036 174.394 175.510 -0.133 0.000 1.449 96 N CA -0.242 52.790 53.050 -0.030 0.000 1.050 96 N CB -0.354 38.142 38.487 0.014 0.000 1.364 96 N HN 0.155 nan 8.380 nan 0.000 0.512 97 F N -0.252 119.565 119.950 -0.222 0.000 2.620 97 F HA 0.432 4.960 4.527 0.001 0.000 0.320 97 F C -0.367 175.269 175.800 -0.273 0.000 1.069 97 F CA -1.134 56.769 58.000 -0.161 0.000 0.953 97 F CB 1.147 40.142 39.000 -0.010 0.000 1.322 97 F HN -0.131 nan 8.300 nan 0.000 0.479 98 Y N 2.401 122.721 120.300 0.034 0.000 2.316 98 Y HA 0.569 5.121 4.550 0.002 0.000 0.331 98 Y C -0.059 176.012 175.900 0.285 0.000 1.083 98 Y CA -0.096 58.037 58.100 0.054 0.000 1.206 98 Y CB 0.750 39.157 38.460 -0.089 0.000 1.195 98 Y HN 0.187 nan 8.280 nan 0.000 0.497 99 I N 4.849 125.658 120.570 0.399 0.000 2.545 99 I HA 0.449 4.620 4.170 0.002 0.000 0.292 99 I C -0.929 175.359 176.117 0.285 0.000 1.040 99 I CA -1.048 60.463 61.300 0.353 0.000 1.068 99 I CB 2.137 40.191 38.000 0.090 0.000 1.251 99 I HN 0.510 nan 8.210 nan 0.000 0.424 100 K N 4.477 124.980 120.400 0.171 0.000 2.477 100 K HA 0.809 5.130 4.320 0.002 0.000 0.255 100 K C -1.807 174.657 176.600 -0.227 0.000 0.952 100 K CA -0.822 55.405 56.287 -0.099 0.000 0.826 100 K CB 2.602 34.922 32.500 -0.299 0.000 1.331 100 K HN 0.292 nan 8.250 nan 0.000 0.437 101 V N 1.971 121.594 119.914 -0.485 0.000 2.459 101 V HA 0.406 4.527 4.120 0.002 0.000 0.295 101 V C -0.728 175.124 176.094 -0.403 0.000 1.029 101 V CA -0.802 61.212 62.300 -0.476 0.000 0.874 101 V CB 1.646 33.036 31.823 -0.723 0.000 0.985 101 V HN 0.603 nan 8.190 nan 0.000 0.438 102 V N 3.076 122.877 119.914 -0.189 0.000 2.604 102 V HA 0.827 4.948 4.120 0.002 0.000 0.305 102 V C 0.443 176.540 176.094 0.005 0.000 1.043 102 V CA -0.338 61.910 62.300 -0.086 0.000 0.888 102 V CB 2.136 33.910 31.823 -0.080 0.000 0.995 102 V HN 0.978 nan 8.190 nan 0.000 0.429 103 G N 2.910 111.752 108.800 0.072 0.000 2.557 103 G HA2 0.628 4.589 3.960 0.002 0.000 0.310 103 G HA3 0.628 4.589 3.960 0.002 0.000 0.310 103 G C -1.531 173.451 174.900 0.136 0.000 1.328 103 G CA -0.347 44.818 45.100 0.107 0.000 0.945 103 G HN 0.456 nan 8.290 nan 0.000 0.494 104 F N 2.621 122.566 119.950 -0.008 0.000 2.450 104 F HA 0.720 5.248 4.527 0.001 0.000 0.332 104 F C 0.187 176.003 175.800 0.027 0.000 1.093 104 F CA -0.807 57.199 58.000 0.010 0.000 1.003 104 F CB 2.513 41.520 39.000 0.012 0.000 1.151 104 F HN 0.398 nan 8.300 nan 0.000 0.474 105 S N 3.134 118.588 115.700 -0.409 0.000 2.498 105 S HA 0.402 4.873 4.470 0.002 0.000 0.317 105 S C -0.820 173.606 174.600 -0.290 0.000 1.090 105 S CA -0.666 57.410 58.200 -0.207 0.000 1.089 105 S CB 0.682 63.772 63.200 -0.184 0.000 0.997 105 S HN 0.614 nan 8.310 nan 0.000 0.470 106 S N 4.436 120.170 115.700 0.056 0.000 3.919 106 S HA 0.222 4.693 4.470 0.002 0.000 0.245 106 S C 1.762 176.387 174.600 0.043 0.000 1.344 106 S CA -0.122 58.168 58.200 0.150 0.000 0.896 106 S CB -0.167 63.181 63.200 0.248 0.000 1.557 106 S HN 1.073 nan 8.310 nan 0.000 0.468 107 G N 2.348 111.135 108.800 -0.021 0.000 5.415 107 G HA2 -0.349 3.612 3.960 0.002 0.000 0.225 107 G HA3 -0.349 3.612 3.960 0.002 0.000 0.225 107 G C 0.820 175.695 174.900 -0.041 0.000 1.015 107 G CA 1.800 46.886 45.100 -0.025 0.000 0.544 107 G HN 0.618 nan 8.290 nan 0.000 0.911 108 I N -1.094 119.437 120.570 -0.065 0.000 3.325 108 I HA 0.213 4.384 4.170 0.002 0.000 0.237 108 I C 1.289 177.317 176.117 -0.148 0.000 1.068 108 I CA 0.456 61.690 61.300 -0.109 0.000 1.511 108 I CB -0.498 37.418 38.000 -0.140 0.000 1.409 108 I HN 0.197 nan 8.210 nan 0.000 0.464 109 E N 1.151 121.226 120.200 -0.207 0.000 2.199 109 E HA -0.205 4.146 4.350 0.002 0.000 0.208 109 E C -0.193 176.169 176.600 -0.396 0.000 1.310 109 E CA 0.492 56.749 56.400 -0.238 0.000 0.709 109 E CB -1.032 28.677 29.700 0.016 0.000 1.127 109 E HN 0.347 nan 8.360 nan 0.000 0.354 110 S N -1.447 113.762 115.700 -0.818 0.000 2.727 110 S HA 0.413 4.884 4.470 0.002 0.000 0.278 110 S C -0.649 173.582 174.600 -0.616 0.000 1.186 110 S CA -0.504 57.378 58.200 -0.530 0.000 0.836 110 S CB 1.920 65.009 63.200 -0.185 0.000 1.186 110 S HN 0.077 nan 8.310 nan 0.000 0.499 111 T N 2.466 116.931 114.554 -0.149 0.000 2.870 111 T HA 0.362 4.713 4.350 0.002 0.000 0.300 111 T C 1.105 175.761 174.700 -0.074 0.000 0.989 111 T CA 0.112 62.192 62.100 -0.033 0.000 1.139 111 T CB -0.001 68.890 68.868 0.038 0.000 0.920 111 T HN 0.575 nan 8.240 nan 0.000 0.537 112 I N 0.886 121.432 120.570 -0.041 0.000 4.154 112 I HA 0.595 4.766 4.170 0.002 0.000 0.334 112 I C 0.120 176.267 176.117 0.049 0.000 1.371 112 I CA -0.122 61.170 61.300 -0.012 0.000 1.110 112 I CB 0.464 38.458 38.000 -0.010 0.000 1.085 112 I HN 0.427 nan 8.210 nan 0.000 0.398 113 I N 0.185 120.800 120.570 0.076 0.000 2.787 113 I HA 0.536 4.707 4.170 0.002 0.000 0.294 113 I C -1.651 174.531 176.117 0.108 0.000 1.365 113 I CA -0.348 61.026 61.300 0.123 0.000 1.029 113 I CB 2.323 40.490 38.000 0.278 0.000 1.313 113 I HN 0.001 nan 8.210 nan 0.000 0.431 114 S N 6.854 122.606 115.700 0.088 0.000 2.689 114 S HA 0.727 5.198 4.470 0.002 0.000 0.274 114 S C -1.467 173.174 174.600 0.069 0.000 1.176 114 S CA -0.459 57.731 58.200 -0.016 0.000 1.014 114 S CB 0.732 63.860 63.200 -0.120 0.000 1.071 114 S HN 0.516 nan 8.310 nan 0.000 0.478 115 F N 3.141 123.069 119.950 -0.036 0.000 2.601 115 F HA 0.717 5.245 4.527 0.001 0.000 0.309 115 F C -0.952 174.894 175.800 0.077 0.000 1.089 115 F CA -1.444 56.573 58.000 0.028 0.000 0.940 115 F CB 0.649 39.750 39.000 0.169 0.000 1.273 115 F HN 0.213 nan 8.300 nan 0.000 0.450 116 I N 3.600 124.321 120.570 0.252 0.000 2.471 116 I HA 0.149 4.320 4.170 0.002 0.000 0.286 116 I C 1.014 177.271 176.117 0.234 0.000 1.079 116 I CA -0.387 61.041 61.300 0.215 0.000 1.398 116 I CB 1.289 39.458 38.000 0.282 0.000 1.403 116 I HN 0.838 nan 8.210 nan 0.000 0.530 117 V N 2.375 122.367 119.914 0.130 0.000 3.528 117 V HA 0.408 4.529 4.120 0.002 0.000 0.294 117 V C 0.426 176.554 176.094 0.057 0.000 1.404 117 V CA -0.138 62.229 62.300 0.113 0.000 1.065 117 V CB -0.034 31.816 31.823 0.045 0.000 0.904 117 V HN 0.866 nan 8.190 nan 0.000 0.435 118 N N 1.066 119.798 118.700 0.053 0.000 2.516 118 N HA 0.440 5.181 4.740 0.002 0.000 0.268 118 N C -1.673 173.771 175.510 -0.110 0.000 1.096 118 N CA -0.437 52.594 53.050 -0.032 0.000 0.954 118 N CB 2.742 41.191 38.487 -0.063 0.000 1.676 118 N HN 0.332 nan 8.380 nan 0.000 0.490 119 R N 1.937 122.294 120.500 -0.238 0.000 2.686 119 R HA 0.521 4.862 4.340 0.002 0.000 0.283 119 R C -2.321 173.674 176.300 -0.509 0.000 0.978 119 R CA -1.429 54.343 56.100 -0.547 0.000 0.897 119 R CB 2.316 32.435 30.300 -0.302 0.000 1.192 119 R HN 0.433 nan 8.270 nan 0.000 0.457 120 P HA 0.004 nan 4.420 nan 0.000 0.270 120 P C -0.305 176.840 177.300 -0.258 0.000 1.223 120 P CA -0.142 62.668 63.100 -0.482 0.000 0.785 120 P CB 0.907 32.142 31.700 -0.775 0.000 0.923 121 K N -0.464 119.872 120.400 -0.107 0.000 2.211 121 K HA -0.130 4.191 4.320 0.002 0.000 0.204 121 K C 1.105 177.751 176.600 0.077 0.000 1.047 121 K CA 1.241 57.519 56.287 -0.015 0.000 0.935 121 K CB -0.151 32.357 32.500 0.013 0.000 0.728 121 K HN 0.596 nan 8.250 nan 0.000 0.452 122 H N -0.069 118.997 119.070 -0.008 0.000 2.966 122 H HA 0.153 4.710 4.556 0.002 0.000 0.347 122 H C -1.784 173.616 175.328 0.120 0.000 1.048 122 H CA -0.536 55.536 56.048 0.040 0.000 1.295 122 H CB 1.951 31.738 29.762 0.043 0.000 1.744 122 H HN -0.138 nan 8.280 nan 0.000 0.513 123 E N 6.118 126.100 120.200 -0.365 0.000 2.081 123 E HA 0.307 4.658 4.350 0.002 0.000 0.276 123 E C -2.044 174.332 176.600 -0.373 0.000 0.950 123 E CA -2.409 53.889 56.400 -0.170 0.000 0.776 123 E CB 1.712 31.415 29.700 0.006 0.000 1.094 123 E HN 0.442 nan 8.360 nan 0.000 0.402 124 P HA 0.045 nan 4.420 nan 0.000 0.215 124 P C 0.077 177.409 177.300 0.053 0.000 1.153 124 P CA 1.471 64.533 63.100 -0.064 0.000 0.853 124 P CB 0.131 31.855 31.700 0.040 0.000 0.788 125 G N -2.405 106.398 108.800 0.004 0.000 2.384 125 G HA2 -0.021 3.940 3.960 0.002 0.000 0.204 125 G HA3 -0.021 3.940 3.960 0.002 0.000 0.204 125 G C -1.304 173.485 174.900 -0.186 0.000 1.237 125 G CA -0.915 44.198 45.100 0.022 0.000 1.060 125 G HN 0.059 nan 8.290 nan 0.000 0.514 126 F N 0.636 120.642 119.950 0.094 0.000 2.563 126 F HA 0.677 5.205 4.527 0.002 0.000 0.316 126 F C 0.240 175.871 175.800 -0.282 0.000 1.076 126 F CA -0.901 56.998 58.000 -0.169 0.000 0.921 126 F CB 2.296 41.233 39.000 -0.105 0.000 1.209 126 F HN 0.583 nan 8.300 nan 0.000 0.462 127 N N 1.641 120.131 118.700 -0.350 0.000 2.473 127 N HA 0.489 5.230 4.740 0.002 0.000 0.291 127 N C -1.802 173.759 175.510 0.085 0.000 1.083 127 N CA -0.396 52.548 53.050 -0.176 0.000 0.951 127 N CB 1.461 39.809 38.487 -0.233 0.000 1.164 127 N HN 0.609 nan 8.380 nan 0.000 0.480 128 L N 3.675 124.979 121.223 0.136 0.000 2.319 128 L HA 0.536 4.877 4.340 0.002 0.000 0.281 128 L C -1.048 175.918 176.870 0.161 0.000 1.005 128 L CA -0.354 54.580 54.840 0.157 0.000 0.828 128 L CB 0.963 43.114 42.059 0.154 0.000 1.227 128 L HN 0.488 nan 8.230 nan 0.000 0.415 129 M N 5.208 124.904 119.600 0.161 0.000 2.238 129 M HA 0.469 4.950 4.480 0.002 0.000 0.350 129 M C -0.475 175.865 176.300 0.067 0.000 1.138 129 M CA -0.195 55.169 55.300 0.105 0.000 1.040 129 M CB 1.475 34.128 32.600 0.088 0.000 1.639 129 M HN 0.494 nan 8.290 nan 0.000 0.451 130 R N 2.075 122.568 120.500 -0.012 0.000 2.352 130 R HA 0.298 4.639 4.340 0.002 0.000 0.304 130 R C -0.496 175.715 176.300 -0.148 0.000 1.104 130 R CA -0.377 55.624 56.100 -0.165 0.000 0.991 130 R CB 1.671 31.909 30.300 -0.103 0.000 1.140 130 R HN 0.633 nan 8.270 nan 0.000 0.540 131 Q N 2.740 122.436 119.800 -0.173 0.000 2.274 131 Q HA 0.118 4.459 4.340 0.002 0.000 0.256 131 Q C -0.705 175.217 176.000 -0.131 0.000 0.927 131 Q CA -0.300 55.436 55.803 -0.112 0.000 0.939 131 Q CB 1.094 29.785 28.738 -0.079 0.000 1.201 131 Q HN 0.432 nan 8.270 nan 0.000 0.426 132 E N 3.425 123.572 120.200 -0.088 0.000 2.290 132 E HA 0.040 4.391 4.350 0.002 0.000 0.277 132 E C -0.904 175.661 176.600 -0.059 0.000 1.035 132 E CA 0.031 56.386 56.400 -0.076 0.000 0.873 132 E CB 1.142 30.812 29.700 -0.050 0.000 1.029 132 E HN 0.597 nan 8.360 nan 0.000 0.419 133 D N 1.744 122.110 120.400 -0.057 0.000 2.574 133 D HA 0.164 4.805 4.640 0.002 0.000 0.210 133 D C -0.702 175.582 176.300 -0.026 0.000 1.277 133 D CA -0.500 53.477 54.000 -0.039 0.000 1.121 133 D CB 0.774 41.549 40.800 -0.041 0.000 1.192 133 D HN 0.088 nan 8.370 nan 0.000 0.602 134 K N 0.460 120.850 120.400 -0.017 0.000 2.350 134 K HA 0.293 4.614 4.320 0.002 0.000 0.279 134 K C 0.498 177.092 176.600 -0.009 0.000 1.027 134 K CA 0.028 56.309 56.287 -0.011 0.000 0.969 134 K CB 0.983 33.480 32.500 -0.006 0.000 0.954 134 K HN 0.413 nan 8.250 nan 0.000 0.474 135 S N 1.812 117.507 115.700 -0.007 0.000 4.150 135 S HA -0.251 4.220 4.470 0.002 0.000 0.541 135 S C 0.898 175.494 174.600 -0.007 0.000 1.860 135 S CA 1.414 59.611 58.200 -0.005 0.000 4.226 135 S CB -0.586 62.614 63.200 -0.001 0.000 0.445 135 S HN 0.732 nan 8.310 nan 0.000 0.470 136 R N 1.731 122.230 120.500 -0.002 0.000 2.468 136 R HA 0.446 4.787 4.340 0.002 0.000 0.280 136 R C -0.101 176.197 176.300 -0.005 0.000 0.963 136 R CA 0.023 56.122 56.100 -0.002 0.000 1.083 136 R CB -0.157 30.148 30.300 0.008 0.000 1.200 136 R HN 0.402 nan 8.270 nan 0.000 0.541 137 S N 1.153 116.847 115.700 -0.009 0.000 2.549 137 S HA 0.391 4.862 4.470 0.002 0.000 0.279 137 S C 0.490 175.053 174.600 -0.061 0.000 1.321 137 S CA -0.100 58.093 58.200 -0.012 0.000 1.054 137 S CB 1.071 64.269 63.200 -0.004 0.000 0.899 137 S HN 0.088 nan 8.310 nan 0.000 0.497 138 I N 2.622 123.127 120.570 -0.110 0.000 2.646 138 I HA 0.404 4.575 4.170 0.002 0.000 0.299 138 I C -0.279 175.644 176.117 -0.323 0.000 1.036 138 I CA -0.923 60.200 61.300 -0.295 0.000 1.074 138 I CB 1.668 39.350 38.000 -0.529 0.000 1.258 138 I HN 0.255 nan 8.210 nan 0.000 0.430 139 K N 5.228 125.449 120.400 -0.298 0.000 2.235 139 K HA 0.468 4.789 4.320 0.002 0.000 0.266 139 K C -1.417 175.051 176.600 -0.219 0.000 0.980 139 K CA -0.570 55.629 56.287 -0.147 0.000 0.849 139 K CB 1.705 34.170 32.500 -0.058 0.000 1.098 139 K HN 0.343 nan 8.250 nan 0.000 0.445 140 Y N 0.125 120.437 120.300 0.021 0.000 2.387 140 Y HA 0.318 4.868 4.550 0.000 0.000 0.336 140 Y C 0.566 176.490 175.900 0.041 0.000 1.067 140 Y CA -0.496 57.620 58.100 0.027 0.000 1.114 140 Y CB 2.054 40.524 38.460 0.017 0.000 1.208 140 Y HN 0.326 nan 8.280 nan 0.000 0.458 141 T N 4.494 119.179 114.554 0.218 0.000 2.840 141 T HA 0.549 4.900 4.350 0.002 0.000 0.287 141 T C -0.563 174.260 174.700 0.205 0.000 0.991 141 T CA -0.541 61.668 62.100 0.181 0.000 0.964 141 T CB 0.542 69.487 68.868 0.127 0.000 0.954 141 T HN 0.372 nan 8.240 nan 0.000 0.438 142 I N 3.445 124.156 120.570 0.234 0.000 2.377 142 I HA 0.406 4.577 4.170 0.002 0.000 0.293 142 I C -0.111 176.234 176.117 0.381 0.000 0.987 142 I CA -0.722 60.701 61.300 0.205 0.000 1.185 142 I CB 1.086 39.063 38.000 -0.039 0.000 1.341 142 I HN 0.539 nan 8.210 nan 0.000 0.455 143 H N 4.937 124.129 119.070 0.203 0.000 2.877 143 H HA 0.301 4.858 4.556 0.001 0.000 0.347 143 H C -0.979 174.306 175.328 -0.072 0.000 1.042 143 H CA -0.643 55.447 56.048 0.070 0.000 1.276 143 H CB 2.087 31.743 29.762 -0.176 0.000 1.681 143 H HN 0.651 nan 8.280 nan 0.000 0.521 144 S N 3.952 119.454 115.700 -0.331 0.000 2.549 144 S HA 0.009 4.480 4.470 0.002 0.000 0.283 144 S C 1.037 175.402 174.600 -0.392 0.000 1.320 144 S CA -0.532 57.307 58.200 -0.602 0.000 1.058 144 S CB 0.579 63.369 63.200 -0.683 0.000 0.882 144 S HN 0.529 nan 8.310 nan 0.000 0.498 145 Y N 1.263 121.492 120.300 -0.119 0.000 2.165 145 Y HA -0.111 4.440 4.550 0.002 0.000 0.286 145 Y C 2.520 178.432 175.900 0.020 0.000 1.155 145 Y CA 1.565 59.738 58.100 0.122 0.000 1.164 145 Y CB -0.377 38.126 38.460 0.072 0.000 0.978 145 Y HN 0.641 nan 8.280 nan 0.000 0.513 146 E N -0.413 119.753 120.200 -0.057 0.000 2.204 146 E HA -0.118 4.233 4.350 0.002 0.000 0.195 146 E C 1.784 178.263 176.600 -0.201 0.000 0.990 146 E CA 1.129 57.380 56.400 -0.247 0.000 0.821 146 E CB -0.352 28.936 29.700 -0.686 0.000 0.750 146 E HN 0.304 nan 8.360 nan 0.000 0.477 147 S N 0.511 116.072 115.700 -0.232 0.000 2.786 147 S HA 0.002 4.473 4.470 0.002 0.000 0.223 147 S C 0.730 175.297 174.600 -0.056 0.000 0.956 147 S CA -0.058 58.020 58.200 -0.203 0.000 0.961 147 S CB -0.232 62.724 63.200 -0.406 0.000 0.784 147 S HN 0.262 nan 8.310 nan 0.000 0.519 148 Y N 1.657 122.020 120.300 0.106 0.000 2.462 148 Y HA 0.285 4.836 4.550 0.001 0.000 0.261 148 Y C 0.833 176.746 175.900 0.021 0.000 1.146 148 Y CA -0.190 57.959 58.100 0.081 0.000 1.283 148 Y CB 0.144 38.652 38.460 0.080 0.000 1.090 148 Y HN 0.083 nan 8.280 nan 0.000 0.526 149 K N 1.602 122.064 120.400 0.104 0.000 2.123 149 K HA 0.283 4.604 4.320 0.002 0.000 0.259 149 K C -2.593 174.009 176.600 0.004 0.000 0.960 149 K CA -2.110 54.197 56.287 0.033 0.000 0.872 149 K CB 0.568 33.051 32.500 -0.028 0.000 1.079 149 K HN -0.188 nan 8.250 nan 0.000 0.440 150 P HA -0.082 nan 4.420 nan 0.000 0.267 150 P C 0.216 177.507 177.300 -0.015 0.000 1.200 150 P CA 0.319 63.422 63.100 0.004 0.000 0.772 150 P CB 0.740 32.449 31.700 0.015 0.000 0.855 151 E N 1.551 121.749 120.200 -0.003 0.000 2.136 151 E HA -0.272 4.079 4.350 0.002 0.000 0.202 151 E C 1.307 177.912 176.600 0.008 0.000 1.019 151 E CA 1.933 58.333 56.400 0.000 0.000 0.819 151 E CB -0.096 29.634 29.700 0.051 0.000 0.739 151 E HN 0.570 nan 8.360 nan 0.000 0.458 152 D N -0.624 119.797 120.400 0.036 0.000 2.371 152 D HA -0.154 4.487 4.640 0.002 0.000 0.221 152 D C 0.732 177.042 176.300 0.017 0.000 0.986 152 D CA 0.735 54.765 54.000 0.051 0.000 0.899 152 D CB -0.049 40.785 40.800 0.057 0.000 0.902 152 D HN 0.312 nan 8.370 nan 0.000 0.530 153 E N -0.181 120.009 120.200 -0.017 0.000 2.603 153 E HA 0.168 4.519 4.350 0.002 0.000 0.211 153 E C -0.092 176.458 176.600 -0.084 0.000 0.995 153 E CA -0.348 56.033 56.400 -0.032 0.000 0.990 153 E CB 0.760 30.447 29.700 -0.022 0.000 1.036 153 E HN 0.137 nan 8.360 nan 0.000 0.475 154 R N 0.846 121.265 120.500 -0.134 0.000 2.349 154 R HA 0.352 4.693 4.340 0.002 0.000 0.299 154 R C -0.831 175.363 176.300 -0.177 0.000 1.027 154 R CA -0.492 55.440 56.100 -0.281 0.000 0.958 154 R CB 0.455 30.531 30.300 -0.372 0.000 1.047 154 R HN -0.039 nan 8.270 nan 0.000 0.468 155 Y N 0.000 120.239 120.300 -0.101 0.000 2.660 155 Y HA 0.000 4.551 4.550 0.001 0.000 0.201 155 Y CA 0.000 58.045 58.100 -0.092 0.000 1.940 155 Y CB 0.000 38.364 38.460 -0.160 0.000 1.050 155 Y HN 0.000 nan 8.280 nan 0.000 0.758