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 2r1a_1_H DATA FIRST_RESID 28 DATA SEQUENCE VTGDTDQPIH IESDQQSLDM QGNVVTFTGN VIVTQGTIKI NADKVVVTRX DATA SEQUENCE XXXXXKEVID GYGKPATFYQ MQDNGKPVEG HASQMHYELA KDFVVLTGNA DATA SEQUENCE YLQQVDSNIK GDKITYLVKE QKMQAFSDKG KRVTTVL 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 28 V HA 0.000 nan 4.120 nan 0.000 0.244 28 V C 0.000 176.116 176.094 0.037 0.000 1.182 28 V CA 0.000 62.312 62.300 0.019 0.000 1.235 28 V CB 0.000 31.831 31.823 0.014 0.000 1.184 29 T N 0.120 114.693 114.554 0.032 0.000 2.851 29 T HA 0.668 5.017 4.350 -0.001 0.000 0.298 29 T C 1.474 176.195 174.700 0.036 0.000 0.977 29 T CA 0.998 63.119 62.100 0.035 0.000 1.126 29 T CB 0.507 69.390 68.868 0.025 0.000 0.916 29 T HN 2.819 nan 8.240 nan 0.000 0.529 30 G N 2.779 111.605 108.800 0.044 0.000 2.218 30 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.216 30 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.216 30 G C 0.949 175.883 174.900 0.056 0.000 0.994 30 G CA 0.628 45.754 45.100 0.043 0.000 0.637 30 G HN 0.697 nan 8.290 nan 0.000 0.505 31 D N 0.790 121.230 120.400 0.067 0.000 2.158 31 D HA -0.080 4.559 4.640 -0.001 0.000 0.197 31 D C 2.779 179.146 176.300 0.110 0.000 0.995 31 D CA 2.444 56.494 54.000 0.084 0.000 0.846 31 D CB -0.240 40.617 40.800 0.094 0.000 0.941 31 D HN 0.689 nan 8.370 nan 0.000 0.456 32 T N -2.805 111.821 114.554 0.120 0.000 3.088 32 T HA -0.022 4.328 4.350 -0.001 0.000 0.259 32 T C 1.109 175.856 174.700 0.079 0.000 1.122 32 T CA 0.357 62.530 62.100 0.122 0.000 1.095 32 T CB 0.086 69.019 68.868 0.108 0.000 0.930 32 T HN -0.064 nan 8.240 nan 0.000 0.508 33 D N 1.216 121.655 120.400 0.065 0.000 2.349 33 D HA 0.066 4.706 4.640 -0.001 0.000 0.224 33 D C 0.662 176.996 176.300 0.057 0.000 1.029 33 D CA 0.410 54.441 54.000 0.051 0.000 0.879 33 D CB 0.136 40.960 40.800 0.040 0.000 0.906 33 D HN 0.435 nan 8.370 nan 0.000 0.528 34 Q N 1.193 121.035 119.800 0.070 0.000 2.260 34 Q HA 0.281 4.620 4.340 -0.001 0.000 0.242 34 Q C -2.178 173.878 176.000 0.092 0.000 0.932 34 Q CA -1.807 54.042 55.803 0.077 0.000 0.891 34 Q CB 0.957 29.741 28.738 0.076 0.000 1.222 34 Q HN 0.086 nan 8.270 nan 0.000 0.453 35 P HA 0.206 nan 4.420 nan 0.000 0.275 35 P C -0.379 177.021 177.300 0.166 0.000 1.227 35 P CA -0.004 63.158 63.100 0.104 0.000 0.781 35 P CB 0.638 32.391 31.700 0.087 0.000 0.906 36 I N 3.260 123.891 120.570 0.102 0.000 2.395 36 I HA 0.218 4.388 4.170 -0.001 0.000 0.289 36 I C 0.958 177.111 176.117 0.061 0.000 1.023 36 I CA -0.401 60.967 61.300 0.113 0.000 1.350 36 I CB 0.184 38.223 38.000 0.065 0.000 1.409 36 I HN 0.273 nan 8.210 nan 0.000 0.507 37 H N 6.939 125.991 119.070 -0.031 0.000 2.595 37 H HA 0.440 4.996 4.556 -0.001 0.000 0.313 37 H C -0.944 174.315 175.328 -0.115 0.000 1.023 37 H CA -0.715 55.304 56.048 -0.048 0.000 1.218 37 H CB 1.580 31.323 29.762 -0.032 0.000 1.403 37 H HN 0.357 nan 8.280 nan 0.000 0.477 38 I N 2.567 123.071 120.570 -0.110 0.000 2.382 38 I HA 0.114 4.283 4.170 -0.001 0.000 0.285 38 I C 0.225 176.225 176.117 -0.194 0.000 1.007 38 I CA -0.250 60.853 61.300 -0.328 0.000 1.142 38 I CB 1.740 39.143 38.000 -0.995 0.000 1.289 38 I HN 0.507 nan 8.210 nan 0.000 0.453 39 E N 5.482 125.618 120.200 -0.106 0.000 2.113 39 E HA 0.639 4.988 4.350 -0.001 0.000 0.273 39 E C -0.510 176.086 176.600 -0.006 0.000 0.924 39 E CA -0.220 56.167 56.400 -0.021 0.000 0.764 39 E CB 0.951 30.651 29.700 -0.000 0.000 1.104 39 E HN 0.786 nan 8.360 nan 0.000 0.406 40 S N 2.719 118.455 115.700 0.059 0.000 3.132 40 S HA 0.410 4.879 4.470 -0.001 0.000 0.322 40 S C -0.085 174.569 174.600 0.089 0.000 1.124 40 S CA -0.593 57.664 58.200 0.094 0.000 0.906 40 S CB 1.116 64.431 63.200 0.192 0.000 1.349 40 S HN 0.418 nan 8.310 nan 0.000 0.686 41 D N -0.090 120.366 120.400 0.094 0.000 2.489 41 D HA 0.311 4.951 4.640 -0.001 0.000 0.231 41 D C -0.491 175.848 176.300 0.066 0.000 1.114 41 D CA 0.309 54.350 54.000 0.068 0.000 0.842 41 D CB 0.540 41.371 40.800 0.051 0.000 1.133 41 D HN 0.449 nan 8.370 nan 0.000 0.506 42 Q N 1.014 120.864 119.800 0.084 0.000 2.961 42 Q HA 0.195 4.534 4.340 -0.001 0.000 0.223 42 Q C -1.332 174.701 176.000 0.055 0.000 0.859 42 Q CA -0.396 55.441 55.803 0.056 0.000 0.771 42 Q CB 2.036 30.796 28.738 0.038 0.000 1.389 42 Q HN 0.096 nan 8.270 nan 0.000 0.460 43 Q N 0.572 120.394 119.800 0.036 0.000 2.204 43 Q HA 0.765 5.104 4.340 -0.001 0.000 0.254 43 Q C -0.713 175.204 176.000 -0.137 0.000 0.981 43 Q CA -0.529 55.228 55.803 -0.076 0.000 0.897 43 Q CB 1.910 30.644 28.738 -0.008 0.000 1.273 43 Q HN 0.331 nan 8.270 nan 0.000 0.464 44 S N 1.402 116.948 115.700 -0.257 0.000 2.592 44 S HA 0.532 5.002 4.470 -0.001 0.000 0.275 44 S C -1.400 173.067 174.600 -0.222 0.000 1.169 44 S CA -0.906 57.186 58.200 -0.180 0.000 0.958 44 S CB 0.668 63.794 63.200 -0.123 0.000 1.095 44 S HN 0.740 nan 8.310 nan 0.000 0.471 45 L N 2.244 123.377 121.223 -0.150 0.000 2.334 45 L HA 0.731 5.071 4.340 -0.001 0.000 0.270 45 L C -0.950 175.873 176.870 -0.079 0.000 1.018 45 L CA -0.318 54.447 54.840 -0.125 0.000 0.811 45 L CB 1.538 43.544 42.059 -0.089 0.000 1.271 45 L HN 0.929 nan 8.230 nan 0.000 0.443 46 D N 3.486 123.849 120.400 -0.061 0.000 2.381 46 D HA 0.160 4.799 4.640 -0.001 0.000 0.245 46 D C 0.568 176.851 176.300 -0.027 0.000 1.297 46 D CA -0.259 53.716 54.000 -0.041 0.000 0.931 46 D CB 1.273 42.050 40.800 -0.039 0.000 1.334 46 D HN 0.557 nan 8.370 nan 0.000 0.535 47 M N 1.677 121.264 119.600 -0.022 0.000 2.149 47 M HA -0.257 4.222 4.480 -0.001 0.000 0.261 47 M C 2.634 178.927 176.300 -0.010 0.000 1.064 47 M CA 2.495 57.786 55.300 -0.014 0.000 1.102 47 M CB -0.152 32.441 32.600 -0.012 0.000 1.369 47 M HN 0.540 nan 8.290 nan 0.000 0.408 48 Q N 0.123 119.916 119.800 -0.011 0.000 1.956 48 Q HA -0.125 4.215 4.340 -0.001 0.000 0.208 48 Q C 2.251 178.247 176.000 -0.007 0.000 0.998 48 Q CA 2.133 57.931 55.803 -0.008 0.000 0.855 48 Q CB -2.036 26.697 28.738 -0.009 0.000 0.928 48 Q HN 0.697 nan 8.270 nan 0.000 0.418 49 G N 0.008 108.803 108.800 -0.008 0.000 2.430 49 G HA2 0.096 4.056 3.960 -0.001 0.000 0.216 49 G HA3 0.096 4.056 3.960 -0.001 0.000 0.216 49 G C 0.383 175.281 174.900 -0.002 0.000 1.146 49 G CA 0.578 45.675 45.100 -0.005 0.000 0.793 49 G HN 0.904 nan 8.290 nan 0.000 0.537 50 N N -1.701 116.997 118.700 -0.004 0.000 2.937 50 N HA -0.112 4.627 4.740 -0.001 0.000 0.266 50 N C -1.407 174.105 175.510 0.003 0.000 1.141 50 N CA -0.102 52.948 53.050 0.000 0.000 0.662 50 N CB -0.995 37.496 38.487 0.006 0.000 1.001 50 N HN 0.138 nan 8.380 nan 0.000 0.569 51 V N 1.596 121.504 119.914 -0.010 0.000 2.516 51 V HA 0.274 4.393 4.120 -0.001 0.000 0.271 51 V C 0.026 176.087 176.094 -0.054 0.000 0.992 51 V CA -0.714 61.578 62.300 -0.013 0.000 0.857 51 V CB 1.650 33.463 31.823 -0.016 0.000 1.047 51 V HN 0.217 nan 8.190 nan 0.000 0.455 52 V N 2.836 122.720 119.914 -0.051 0.000 2.465 52 V HA 0.632 4.752 4.120 -0.001 0.000 0.279 52 V C 0.386 176.301 176.094 -0.298 0.000 1.045 52 V CA -0.110 62.069 62.300 -0.202 0.000 0.938 52 V CB 1.489 33.260 31.823 -0.087 0.000 0.986 52 V HN 0.803 nan 8.190 nan 0.000 0.467 53 T N 5.483 119.692 114.554 -0.575 0.000 2.965 53 T HA 0.625 4.975 4.350 -0.001 0.000 0.306 53 T C -0.847 173.577 174.700 -0.459 0.000 0.991 53 T CA -0.142 61.753 62.100 -0.342 0.000 1.001 53 T CB 0.364 69.145 68.868 -0.144 0.000 0.984 53 T HN 0.331 nan 8.240 nan 0.000 0.446 54 F N 1.827 121.806 119.950 0.050 0.000 2.492 54 F HA 0.788 5.315 4.527 -0.000 0.000 0.327 54 F C 0.962 176.792 175.800 0.051 0.000 1.079 54 F CA -0.926 57.102 58.000 0.045 0.000 0.967 54 F CB 1.796 40.826 39.000 0.049 0.000 1.169 54 F HN 0.498 nan 8.300 nan 0.000 0.472 55 T N -1.883 112.798 114.554 0.210 0.000 2.883 55 T HA 0.750 5.100 4.350 -0.001 0.000 0.296 55 T C -0.237 174.532 174.700 0.115 0.000 1.117 55 T CA -0.772 61.412 62.100 0.139 0.000 1.006 55 T CB 1.450 70.366 68.868 0.080 0.000 1.191 55 T HN 1.564 nan 8.240 nan 0.000 0.508 56 G N -0.159 108.694 108.800 0.088 0.000 3.115 56 G HA2 0.271 4.231 3.960 -0.001 0.000 0.291 56 G HA3 0.271 4.231 3.960 -0.001 0.000 0.291 56 G C 0.403 175.340 174.900 0.062 0.000 1.012 56 G CA 0.505 45.644 45.100 0.066 0.000 0.929 56 G HN 2.534 nan 8.290 nan 0.000 0.413 57 N N -1.731 117.000 118.700 0.052 0.000 2.688 57 N HA 0.155 4.894 4.740 -0.001 0.000 0.258 57 N C 0.903 176.433 175.510 0.034 0.000 1.016 57 N CA 1.833 54.905 53.050 0.038 0.000 0.747 57 N CB -1.583 36.919 38.487 0.026 0.000 0.895 57 N HN 2.097 nan 8.380 nan 0.000 0.543 58 V N -0.848 119.091 119.914 0.042 0.000 2.686 58 V HA 0.625 4.744 4.120 -0.001 0.000 0.295 58 V C 1.096 177.183 176.094 -0.012 0.000 1.055 58 V CA -0.098 62.213 62.300 0.020 0.000 1.050 58 V CB 1.401 33.248 31.823 0.040 0.000 0.984 58 V HN 0.598 nan 8.190 nan 0.000 0.482 59 I N 4.177 124.719 120.570 -0.047 0.000 2.796 59 I HA 0.222 4.391 4.170 -0.001 0.000 0.279 59 I C -0.308 175.764 176.117 -0.075 0.000 1.289 59 I CA -0.343 60.928 61.300 -0.049 0.000 1.021 59 I CB 1.594 39.570 38.000 -0.040 0.000 1.414 59 I HN 0.483 nan 8.210 nan 0.000 0.562 60 V N 4.684 124.548 119.914 -0.085 0.000 2.439 60 V HA 0.488 4.608 4.120 -0.001 0.000 0.271 60 V C 0.374 176.445 176.094 -0.039 0.000 1.040 60 V CA 0.624 62.867 62.300 -0.095 0.000 1.002 60 V CB 1.079 32.833 31.823 -0.115 0.000 1.000 60 V HN 0.724 nan 8.190 nan 0.000 0.477 61 T N 3.871 118.414 114.554 -0.020 0.000 2.906 61 T HA 0.437 4.787 4.350 -0.001 0.000 0.302 61 T C -0.711 174.003 174.700 0.023 0.000 1.002 61 T CA -0.538 61.553 62.100 -0.015 0.000 0.988 61 T CB 1.251 70.088 68.868 -0.052 0.000 0.972 61 T HN 0.900 nan 8.240 nan 0.000 0.447 62 Q N 3.481 123.302 119.800 0.035 0.000 2.341 62 Q HA 0.529 4.869 4.340 -0.001 0.000 0.268 62 Q C 0.960 176.991 176.000 0.051 0.000 1.013 62 Q CA 0.162 56.008 55.803 0.073 0.000 0.798 62 Q CB 0.853 29.656 28.738 0.109 0.000 1.253 62 Q HN 1.247 nan 8.270 nan 0.000 0.457 63 G N 2.627 111.449 108.800 0.037 0.000 2.629 63 G HA2 -0.456 3.503 3.960 -0.001 0.000 0.313 63 G HA3 -0.456 3.503 3.960 -0.001 0.000 0.313 63 G C 0.640 175.542 174.900 0.003 0.000 1.217 63 G CA 0.881 45.993 45.100 0.021 0.000 0.994 63 G HN 0.877 nan 8.290 nan 0.000 0.549 64 T N -0.548 114.014 114.554 0.014 0.000 3.081 64 T HA 0.521 4.871 4.350 -0.001 0.000 0.250 64 T C 1.399 176.117 174.700 0.029 0.000 1.100 64 T CA 0.695 62.812 62.100 0.028 0.000 1.038 64 T CB -0.094 68.792 68.868 0.030 0.000 0.962 64 T HN 0.643 nan 8.240 nan 0.000 0.516 65 I N 1.878 122.440 120.570 -0.015 0.000 2.692 65 I HA 0.219 4.388 4.170 -0.001 0.000 0.284 65 I C 0.489 176.582 176.117 -0.040 0.000 1.159 65 I CA 0.166 61.421 61.300 -0.075 0.000 1.423 65 I CB 0.492 38.456 38.000 -0.060 0.000 1.380 65 I HN 0.076 nan 8.210 nan 0.000 0.580 66 K N 7.563 127.918 120.400 -0.075 0.000 2.740 66 K HA 0.454 4.774 4.320 -0.001 0.000 0.246 66 K C -1.486 175.089 176.600 -0.041 0.000 1.021 66 K CA -0.421 55.837 56.287 -0.048 0.000 1.021 66 K CB 0.930 33.392 32.500 -0.063 0.000 1.233 66 K HN 0.526 nan 8.250 nan 0.000 0.497 67 I N 2.919 123.496 120.570 0.012 0.000 2.353 67 I HA 0.273 4.442 4.170 -0.001 0.000 0.293 67 I C 0.022 176.156 176.117 0.028 0.000 0.992 67 I CA -0.717 60.625 61.300 0.069 0.000 1.268 67 I CB 1.451 39.511 38.000 0.100 0.000 1.387 67 I HN 0.413 nan 8.210 nan 0.000 0.478 68 N N 4.874 123.598 118.700 0.040 0.000 2.321 68 N HA 0.793 5.532 4.740 -0.001 0.000 0.299 68 N C -1.030 174.512 175.510 0.054 0.000 1.048 68 N CA -0.483 52.584 53.050 0.028 0.000 0.836 68 N CB 2.457 40.950 38.487 0.010 0.000 1.269 68 N HN 0.690 nan 8.380 nan 0.000 0.486 69 A N 1.150 124.005 122.820 0.058 0.000 2.599 69 A HA 0.344 4.664 4.320 -0.001 0.000 0.290 69 A C -0.450 177.191 177.584 0.094 0.000 1.101 69 A CA -0.564 51.526 52.037 0.088 0.000 0.674 69 A CB 1.247 20.313 19.000 0.110 0.000 1.277 69 A HN 0.541 nan 8.150 nan 0.000 0.419 70 D N 0.181 120.651 120.400 0.116 0.000 2.149 70 D HA 0.249 4.888 4.640 -0.001 0.000 0.206 70 D C 0.925 177.304 176.300 0.132 0.000 0.967 70 D CA 2.211 56.276 54.000 0.107 0.000 0.848 70 D CB 0.168 41.026 40.800 0.098 0.000 0.998 70 D HN 0.839 nan 8.370 nan 0.000 0.474 71 K N 0.463 120.973 120.400 0.185 0.000 2.378 71 K HA 0.660 4.979 4.320 -0.001 0.000 0.252 71 K C -0.901 175.894 176.600 0.326 0.000 0.931 71 K CA -0.722 55.692 56.287 0.212 0.000 0.794 71 K CB 2.184 34.762 32.500 0.130 0.000 1.181 71 K HN -0.063 nan 8.250 nan 0.000 0.425 72 V N 1.886 121.991 119.914 0.318 0.000 2.638 72 V HA 0.720 4.840 4.120 -0.001 0.000 0.306 72 V C 0.006 176.330 176.094 0.384 0.000 1.052 72 V CA -0.832 61.677 62.300 0.349 0.000 0.885 72 V CB 1.248 33.231 31.823 0.267 0.000 0.999 72 V HN 1.025 nan 8.190 nan 0.000 0.424 73 V N 3.273 123.391 119.914 0.340 0.000 2.919 73 V HA 0.976 5.096 4.120 -0.001 0.000 0.316 73 V C -0.815 175.417 176.094 0.230 0.000 1.077 73 V CA -0.737 61.714 62.300 0.252 0.000 0.977 73 V CB 2.084 34.019 31.823 0.187 0.000 1.039 73 V HN 1.004 nan 8.190 nan 0.000 0.441 74 V N 3.435 123.463 119.914 0.190 0.000 2.808 74 V HA 0.900 5.019 4.120 -0.001 0.000 0.308 74 V C -0.373 175.777 176.094 0.092 0.000 1.099 74 V CA 0.681 63.071 62.300 0.149 0.000 0.920 74 V CB 2.315 34.260 31.823 0.203 0.000 1.014 74 V HN 1.572 nan 8.190 nan 0.000 0.425 75 T N 2.879 117.468 114.554 0.058 0.000 2.900 75 T HA 0.994 5.343 4.350 -0.001 0.000 0.295 75 T C -0.221 174.492 174.700 0.021 0.000 1.044 75 T CA -0.035 62.086 62.100 0.035 0.000 0.995 75 T CB 1.756 70.641 68.868 0.029 0.000 1.072 75 T HN 1.433 nan 8.240 nan 0.000 0.473 84 E N 0.415 120.598 120.200 -0.029 0.000 2.415 84 E HA 0.506 4.855 4.350 -0.001 0.000 0.260 84 E C -0.091 176.474 176.600 -0.058 0.000 1.016 84 E CA 0.456 56.843 56.400 -0.021 0.000 0.924 84 E CB 0.818 30.518 29.700 0.000 0.000 0.961 84 E HN 0.797 nan 8.360 nan 0.000 0.459 85 V N 5.081 124.968 119.914 -0.045 0.000 2.398 85 V HA 0.330 4.450 4.120 -0.001 0.000 0.282 85 V C 0.005 176.062 176.094 -0.063 0.000 1.014 85 V CA -0.499 61.738 62.300 -0.105 0.000 0.838 85 V CB 0.752 32.510 31.823 -0.109 0.000 1.018 85 V HN 0.794 nan 8.190 nan 0.000 0.432 86 I N 3.178 123.717 120.570 -0.050 0.000 2.764 86 I HA 0.482 4.652 4.170 -0.001 0.000 0.294 86 I C -0.159 175.917 176.117 -0.068 0.000 1.045 86 I CA 0.047 61.358 61.300 0.020 0.000 1.340 86 I CB 0.926 38.996 38.000 0.117 0.000 1.436 86 I HN 0.476 nan 8.210 nan 0.000 0.567 87 D N 2.617 123.020 120.400 0.004 0.000 2.319 87 D HA 0.334 4.974 4.640 -0.001 0.000 0.237 87 D C -0.426 175.791 176.300 -0.139 0.000 1.353 87 D CA -0.039 53.925 54.000 -0.060 0.000 0.992 87 D CB 1.303 42.158 40.800 0.093 0.000 1.368 87 D HN 0.645 nan 8.370 nan 0.000 0.564 88 G N 1.763 110.420 108.800 -0.238 0.000 2.356 88 G HA2 0.518 4.478 3.960 -0.001 0.000 0.298 88 G HA3 0.518 4.478 3.960 -0.001 0.000 0.298 88 G C -1.031 173.649 174.900 -0.366 0.000 1.145 88 G CA -0.265 44.742 45.100 -0.155 0.000 0.850 88 G HN 0.280 nan 8.290 nan 0.000 0.487 89 Y N 0.527 120.881 120.300 0.092 0.000 2.346 89 Y HA 0.651 5.202 4.550 0.000 0.000 0.332 89 Y C 0.574 176.519 175.900 0.076 0.000 0.985 89 Y CA -0.447 57.702 58.100 0.082 0.000 1.112 89 Y CB 2.728 41.233 38.460 0.074 0.000 1.170 89 Y HN 0.936 nan 8.280 nan 0.000 0.447 90 G N 0.509 109.428 108.800 0.197 0.000 2.547 90 G HA2 0.547 4.507 3.960 -0.001 0.000 0.291 90 G HA3 0.547 4.507 3.960 -0.001 0.000 0.291 90 G C -1.999 172.975 174.900 0.124 0.000 1.471 90 G CA -0.863 44.323 45.100 0.144 0.000 0.798 90 G HN 0.488 nan 8.290 nan 0.000 0.504 91 K N 1.364 121.825 120.400 0.101 0.000 2.592 91 K HA 0.793 5.112 4.320 -0.001 0.000 0.212 91 K C -2.253 174.389 176.600 0.070 0.000 1.013 91 K CA -1.224 55.119 56.287 0.093 0.000 1.034 91 K CB 0.784 33.332 32.500 0.081 0.000 1.292 91 K HN 0.705 nan 8.250 nan 0.000 0.521 92 P HA 0.737 nan 4.420 nan 0.000 0.285 92 P C -0.782 176.584 177.300 0.110 0.000 1.269 92 P CA -0.727 62.445 63.100 0.121 0.000 0.844 92 P CB 1.912 33.693 31.700 0.135 0.000 1.094 93 A N 1.017 123.923 122.820 0.144 0.000 2.260 93 A HA 0.552 4.872 4.320 -0.001 0.000 0.312 93 A C 0.604 178.282 177.584 0.157 0.000 1.321 93 A CA -0.375 51.736 52.037 0.122 0.000 0.928 93 A CB -0.325 18.734 19.000 0.098 0.000 1.158 93 A HN 0.666 nan 8.150 nan 0.000 0.542 94 T N -0.078 114.555 114.554 0.131 0.000 2.874 94 T HA 0.669 5.019 4.350 -0.001 0.000 0.281 94 T C -0.521 174.300 174.700 0.201 0.000 0.994 94 T CA -0.367 61.825 62.100 0.154 0.000 1.015 94 T CB 0.768 69.677 68.868 0.068 0.000 1.028 94 T HN 1.010 nan 8.240 nan 0.000 0.523 95 F N 1.931 121.894 119.950 0.022 0.000 2.608 95 F HA 0.649 5.176 4.527 -0.001 0.000 0.309 95 F C -2.086 173.728 175.800 0.023 0.000 1.103 95 F CA -1.504 56.487 58.000 -0.016 0.000 0.954 95 F CB 1.883 40.845 39.000 -0.064 0.000 1.267 95 F HN 0.843 nan 8.300 nan 0.000 0.444 96 Y N 5.124 124.714 120.300 -1.184 0.000 2.441 96 Y HA 0.523 5.073 4.550 -0.001 0.000 0.334 96 Y C -1.671 173.576 175.900 -1.088 0.000 1.061 96 Y CA -0.388 57.126 58.100 -0.976 0.000 1.032 96 Y CB 1.577 39.765 38.460 -0.453 0.000 1.266 96 Y HN 0.857 nan 8.280 nan 0.000 0.441 97 Q N 5.778 124.723 119.800 -1.424 0.000 2.379 97 Q HA 0.540 4.879 4.340 -0.001 0.000 0.278 97 Q C -1.909 173.560 176.000 -0.884 0.000 1.068 97 Q CA -1.211 54.074 55.803 -0.863 0.000 0.816 97 Q CB 2.177 30.672 28.738 -0.405 0.000 1.387 97 Q HN 0.801 nan 8.270 nan 0.000 0.413 98 M N 2.906 122.207 119.600 -0.497 0.000 2.105 98 M HA 0.397 4.877 4.480 -0.001 0.000 0.350 98 M C -0.636 175.579 176.300 -0.142 0.000 1.308 98 M CA 0.418 55.546 55.300 -0.288 0.000 1.108 98 M CB 0.678 33.219 32.600 -0.099 0.000 1.622 98 M HN 0.767 nan 8.290 nan 0.000 0.468 99 Q N 3.045 122.779 119.800 -0.110 0.000 2.368 99 Q HA 0.250 4.589 4.340 -0.001 0.000 0.237 99 Q C 0.305 176.296 176.000 -0.014 0.000 0.987 99 Q CA 0.331 56.121 55.803 -0.021 0.000 0.896 99 Q CB -0.248 28.502 28.738 0.019 0.000 1.241 99 Q HN 0.859 nan 8.270 nan 0.000 0.485 100 D N 0.595 120.998 120.400 0.006 0.000 2.123 100 D HA -0.183 4.456 4.640 -0.001 0.000 0.196 100 D C 1.391 177.692 176.300 0.002 0.000 0.992 100 D CA 1.753 55.756 54.000 0.005 0.000 0.833 100 D CB 0.155 40.962 40.800 0.011 0.000 0.954 100 D HN 0.836 nan 8.370 nan 0.000 0.455 101 N N 0.248 118.950 118.700 0.003 0.000 2.585 101 N HA -0.065 4.674 4.740 -0.001 0.000 0.188 101 N C 1.500 177.008 175.510 -0.002 0.000 1.102 101 N CA 1.302 54.354 53.050 0.002 0.000 0.920 101 N CB -0.209 38.282 38.487 0.006 0.000 0.963 101 N HN 0.341 nan 8.380 nan 0.000 0.447 102 G N -2.115 106.680 108.800 -0.008 0.000 2.195 102 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.224 102 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.224 102 G C 0.239 175.127 174.900 -0.019 0.000 0.990 102 G CA 0.295 45.389 45.100 -0.010 0.000 0.639 102 G HN 0.829 nan 8.290 nan 0.000 0.514 103 K N 1.678 122.063 120.400 -0.024 0.000 2.310 103 K HA 0.674 4.994 4.320 -0.001 0.000 0.290 103 K C -2.131 174.417 176.600 -0.087 0.000 1.077 103 K CA -0.896 55.367 56.287 -0.038 0.000 0.922 103 K CB 0.079 32.565 32.500 -0.023 0.000 1.057 103 K HN 0.333 nan 8.250 nan 0.000 0.479 104 P HA 0.226 nan 4.420 nan 0.000 0.287 104 P C -0.590 176.530 177.300 -0.300 0.000 1.294 104 P CA -0.463 62.488 63.100 -0.249 0.000 0.776 104 P CB 1.140 32.762 31.700 -0.129 0.000 0.889 105 V N 4.663 124.327 119.914 -0.417 0.000 2.372 105 V HA 0.142 4.261 4.120 -0.001 0.000 0.261 105 V C 0.919 176.743 176.094 -0.451 0.000 1.055 105 V CA 0.050 62.113 62.300 -0.395 0.000 0.930 105 V CB -0.309 31.263 31.823 -0.418 0.000 1.031 105 V HN 0.516 nan 8.190 nan 0.000 0.479 106 E N 2.598 122.631 120.200 -0.278 0.000 2.250 106 E HA 0.794 5.143 4.350 -0.001 0.000 0.265 106 E C 0.240 176.735 176.600 -0.175 0.000 1.033 106 E CA -0.407 55.887 56.400 -0.177 0.000 0.888 106 E CB 1.962 31.621 29.700 -0.069 0.000 1.151 106 E HN 0.874 nan 8.360 nan 0.000 0.412 107 G N 2.284 111.032 108.800 -0.087 0.000 1.932 107 G HA2 0.073 4.032 3.960 -0.001 0.000 0.260 107 G HA3 0.073 4.032 3.960 -0.001 0.000 0.260 107 G C -1.304 173.628 174.900 0.053 0.000 1.708 107 G CA -0.831 44.196 45.100 -0.122 0.000 0.912 107 G HN 0.555 nan 8.290 nan 0.000 0.710 108 H N 1.073 120.115 119.070 -0.046 0.000 2.615 108 H HA 0.946 5.501 4.556 -0.001 0.000 0.346 108 H C 0.074 175.437 175.328 0.058 0.000 1.200 108 H CA -0.537 55.534 56.048 0.038 0.000 1.264 108 H CB 2.118 31.907 29.762 0.045 0.000 1.699 108 H HN 1.500 nan 8.280 nan 0.000 0.567 109 A N 0.155 123.037 122.820 0.105 0.000 2.809 109 A HA 0.374 4.693 4.320 -0.001 0.000 0.310 109 A C 0.052 177.707 177.584 0.118 0.000 1.138 109 A CA -0.039 52.027 52.037 0.050 0.000 0.610 109 A CB 0.261 19.265 19.000 0.008 0.000 1.432 109 A HN 0.562 nan 8.150 nan 0.000 0.597 110 S N -0.738 115.013 115.700 0.085 0.000 2.517 110 S HA 0.236 4.705 4.470 -0.001 0.000 0.214 110 S C 0.370 175.014 174.600 0.072 0.000 0.991 110 S CA 0.786 59.044 58.200 0.096 0.000 0.906 110 S CB 0.129 63.386 63.200 0.095 0.000 0.789 110 S HN 0.524 nan 8.310 nan 0.000 0.513 111 Q N 0.972 120.784 119.800 0.020 0.000 2.650 111 Q HA 0.526 4.866 4.340 -0.001 0.000 0.239 111 Q C -0.726 175.231 176.000 -0.070 0.000 0.893 111 Q CA -0.198 55.561 55.803 -0.074 0.000 0.755 111 Q CB 0.854 29.562 28.738 -0.050 0.000 1.349 111 Q HN 0.341 nan 8.270 nan 0.000 0.461 112 M N 1.923 121.470 119.600 -0.089 0.000 2.242 112 M HA 0.438 4.917 4.480 -0.001 0.000 0.344 112 M C -1.103 175.183 176.300 -0.024 0.000 1.140 112 M CA 0.394 55.665 55.300 -0.049 0.000 1.160 112 M CB 0.141 32.727 32.600 -0.024 0.000 1.491 112 M HN 0.799 nan 8.290 nan 0.000 0.459 113 H N 1.319 120.348 119.070 -0.070 0.000 3.198 113 H HA 0.510 5.065 4.556 -0.001 0.000 0.317 113 H C -2.195 173.186 175.328 0.088 0.000 1.178 113 H CA -0.333 55.703 56.048 -0.020 0.000 1.609 113 H CB 0.374 30.114 29.762 -0.037 0.000 1.819 113 H HN 0.820 nan 8.280 nan 0.000 0.533 114 Y N 3.768 123.907 120.300 -0.268 0.000 2.353 114 Y HA 0.275 4.824 4.550 -0.001 0.000 0.340 114 Y C -0.328 175.460 175.900 -0.187 0.000 0.972 114 Y CA -0.585 57.418 58.100 -0.161 0.000 1.157 114 Y CB 0.811 39.224 38.460 -0.078 0.000 1.157 114 Y HN 0.595 nan 8.280 nan 0.000 0.495 115 E N 6.876 126.837 120.200 -0.397 0.000 2.035 115 E HA 0.088 4.437 4.350 -0.001 0.000 0.271 115 E C 0.067 176.343 176.600 -0.539 0.000 0.953 115 E CA -0.268 55.920 56.400 -0.353 0.000 0.777 115 E CB 1.175 30.788 29.700 -0.144 0.000 1.104 115 E HN 0.769 nan 8.360 nan 0.000 0.408 116 L N 2.126 123.028 121.223 -0.536 0.000 2.141 116 L HA -0.148 4.191 4.340 -0.001 0.000 0.209 116 L C 2.289 179.030 176.870 -0.215 0.000 1.094 116 L CA 1.642 56.201 54.840 -0.469 0.000 0.763 116 L CB -0.561 41.388 42.059 -0.183 0.000 0.908 116 L HN 0.594 nan 8.230 nan 0.000 0.437 117 A N -0.114 122.620 122.820 -0.144 0.000 1.969 117 A HA -0.103 4.216 4.320 -0.001 0.000 0.218 117 A C 2.441 179.997 177.584 -0.047 0.000 1.169 117 A CA 2.080 54.074 52.037 -0.071 0.000 0.635 117 A CB -0.546 18.422 19.000 -0.053 0.000 0.810 117 A HN 0.368 nan 8.150 nan 0.000 0.445 118 K N -1.091 119.283 120.400 -0.044 0.000 2.355 118 K HA 0.237 4.556 4.320 -0.001 0.000 0.198 118 K C 0.294 176.899 176.600 0.007 0.000 1.039 118 K CA 0.625 56.924 56.287 0.020 0.000 1.075 118 K CB -0.316 32.251 32.500 0.111 0.000 0.870 118 K HN 0.446 nan 8.250 nan 0.000 0.540 119 D N -1.041 119.316 120.400 -0.072 0.000 2.870 119 D HA -0.141 4.498 4.640 -0.001 0.000 0.228 119 D C -0.708 175.582 176.300 -0.016 0.000 1.147 119 D CA 0.611 54.572 54.000 -0.065 0.000 0.757 119 D CB -1.568 39.230 40.800 -0.002 0.000 1.091 119 D HN 0.482 nan 8.370 nan 0.000 0.429 120 F N 0.500 120.360 119.950 -0.150 0.000 2.384 120 F HA 0.389 4.916 4.527 -0.001 0.000 0.338 120 F C 0.483 176.300 175.800 0.029 0.000 1.103 120 F CA -0.236 57.731 58.000 -0.054 0.000 1.157 120 F CB 1.148 40.122 39.000 -0.042 0.000 1.167 120 F HN -0.239 nan 8.300 nan 0.000 0.529 121 V N 4.445 124.523 119.914 0.274 0.000 2.876 121 V HA 0.586 4.706 4.120 -0.001 0.000 0.312 121 V C -1.079 175.201 176.094 0.309 0.000 1.085 121 V CA -0.952 61.501 62.300 0.256 0.000 0.945 121 V CB 1.882 33.724 31.823 0.032 0.000 1.017 121 V HN 0.450 nan 8.190 nan 0.000 0.428 122 V N 4.696 124.758 119.914 0.246 0.000 2.501 122 V HA 0.352 4.471 4.120 -0.001 0.000 0.277 122 V C -0.387 175.754 176.094 0.079 0.000 1.004 122 V CA -0.242 62.165 62.300 0.179 0.000 0.862 122 V CB 1.393 33.282 31.823 0.109 0.000 1.035 122 V HN 0.677 nan 8.190 nan 0.000 0.448 123 L N 3.941 125.196 121.223 0.052 0.000 2.367 123 L HA 0.569 4.909 4.340 -0.001 0.000 0.275 123 L C 0.328 177.218 176.870 0.033 0.000 1.129 123 L CA 0.440 55.293 54.840 0.020 0.000 0.839 123 L CB 1.123 43.182 42.059 -0.000 0.000 1.133 123 L HN 0.535 nan 8.230 nan 0.000 0.453 124 T N 1.745 116.311 114.554 0.021 0.000 2.893 124 T HA 0.746 5.095 4.350 -0.001 0.000 0.293 124 T C 0.238 174.960 174.700 0.037 0.000 1.027 124 T CA 0.087 62.203 62.100 0.026 0.000 0.988 124 T CB 2.083 70.956 68.868 0.009 0.000 1.043 124 T HN 1.037 nan 8.240 nan 0.000 0.461 125 G N 2.927 111.754 108.800 0.044 0.000 2.418 125 G HA2 -0.170 3.790 3.960 -0.001 0.000 0.206 125 G HA3 -0.170 3.790 3.960 -0.001 0.000 0.206 125 G C -0.769 174.161 174.900 0.050 0.000 1.202 125 G CA -0.930 44.202 45.100 0.053 0.000 1.061 125 G HN 0.624 nan 8.290 nan 0.000 0.563 126 N N 2.260 120.995 118.700 0.060 0.000 3.167 126 N HA 0.465 5.204 4.740 -0.001 0.000 0.318 126 N C 0.611 176.128 175.510 0.010 0.000 1.268 126 N CA 0.879 53.963 53.050 0.057 0.000 1.197 126 N CB 0.044 38.586 38.487 0.092 0.000 1.464 126 N HN 1.035 nan 8.380 nan 0.000 0.555 127 A N 1.136 123.954 122.820 -0.003 0.000 2.409 127 A HA 0.285 4.605 4.320 -0.001 0.000 0.262 127 A C -0.521 177.047 177.584 -0.027 0.000 1.113 127 A CA -0.344 51.660 52.037 -0.054 0.000 0.790 127 A CB 0.052 19.051 19.000 -0.000 0.000 1.046 127 A HN 0.569 nan 8.150 nan 0.000 0.496 128 Y N 3.300 123.411 120.300 -0.315 0.000 2.317 128 Y HA 0.496 5.046 4.550 -0.001 0.000 0.329 128 Y C -1.341 174.469 175.900 -0.150 0.000 1.101 128 Y CA -1.035 56.932 58.100 -0.223 0.000 1.228 128 Y CB 0.837 39.164 38.460 -0.221 0.000 1.123 128 Y HN 0.634 nan 8.280 nan 0.000 0.457 129 L N 5.810 126.938 121.223 -0.159 0.000 2.290 129 L HA 0.399 4.739 4.340 -0.001 0.000 0.284 129 L C -0.336 176.343 176.870 -0.319 0.000 1.078 129 L CA 0.340 55.014 54.840 -0.277 0.000 0.815 129 L CB 1.324 43.302 42.059 -0.135 0.000 1.162 129 L HN 0.813 nan 8.230 nan 0.000 0.435 130 Q N 2.752 122.285 119.800 -0.444 0.000 2.241 130 Q HA 0.498 4.838 4.340 -0.001 0.000 0.262 130 Q C -1.109 174.806 176.000 -0.140 0.000 1.014 130 Q CA -0.610 55.058 55.803 -0.224 0.000 0.885 130 Q CB 1.882 30.462 28.738 -0.264 0.000 1.311 130 Q HN 0.731 nan 8.270 nan 0.000 0.461 131 Q N -0.260 119.509 119.800 -0.053 0.000 3.093 131 Q HA 0.487 4.826 4.340 -0.001 0.000 0.330 131 Q C 0.227 176.214 176.000 -0.023 0.000 0.947 131 Q CA 0.270 56.038 55.803 -0.058 0.000 0.801 131 Q CB 1.057 29.776 28.738 -0.033 0.000 1.470 131 Q HN 0.563 nan 8.270 nan 0.000 0.498 132 V N -0.156 119.746 119.914 -0.019 0.000 2.626 132 V HA -0.130 3.989 4.120 -0.001 0.000 0.252 132 V C 0.637 176.737 176.094 0.010 0.000 1.067 132 V CA 3.127 65.425 62.300 -0.003 0.000 1.081 132 V CB -0.806 31.014 31.823 -0.005 0.000 0.686 132 V HN 0.784 nan 8.190 nan 0.000 0.468 133 D N -3.909 116.499 120.400 0.013 0.000 2.119 133 D HA 0.057 4.696 4.640 -0.001 0.000 0.311 133 D C 0.929 177.246 176.300 0.028 0.000 1.155 133 D CA 0.662 54.673 54.000 0.019 0.000 1.036 133 D CB -0.052 40.756 40.800 0.013 0.000 1.855 133 D HN 0.135 nan 8.370 nan 0.000 0.523 134 S N 1.611 117.325 115.700 0.024 0.000 3.983 134 S HA 0.134 4.604 4.470 -0.001 0.000 0.194 134 S C 0.108 174.739 174.600 0.052 0.000 1.464 134 S CA -0.682 57.536 58.200 0.030 0.000 1.021 134 S CB -1.099 62.115 63.200 0.022 0.000 1.424 134 S HN 0.363 nan 8.310 nan 0.000 0.473 135 N N 0.662 119.416 118.700 0.090 0.000 2.492 135 N HA 0.295 5.035 4.740 -0.001 0.000 0.260 135 N C -0.520 175.084 175.510 0.157 0.000 1.215 135 N CA -0.052 53.115 53.050 0.195 0.000 0.923 135 N CB 0.686 39.349 38.487 0.294 0.000 1.092 135 N HN 0.249 nan 8.380 nan 0.000 0.448 136 I N -1.415 119.293 120.570 0.231 0.000 2.560 136 I HA 0.572 4.742 4.170 -0.001 0.000 0.283 136 I C 0.235 176.472 176.117 0.200 0.000 1.115 136 I CA -1.048 60.332 61.300 0.134 0.000 1.066 136 I CB 0.635 38.675 38.000 0.067 0.000 1.221 136 I HN 0.998 nan 8.210 nan 0.000 0.450 137 K N 2.691 123.131 120.400 0.066 0.000 2.144 137 K HA 0.986 5.305 4.320 -0.001 0.000 0.270 137 K C 0.681 177.296 176.600 0.026 0.000 1.005 137 K CA 0.168 56.474 56.287 0.033 0.000 0.932 137 K CB 1.539 33.950 32.500 -0.148 0.000 1.021 137 K HN 2.713 nan 8.250 nan 0.000 0.462 138 G N -0.456 108.367 108.800 0.039 0.000 2.562 138 G HA2 0.387 4.347 3.960 -0.001 0.000 0.190 138 G HA3 0.387 4.347 3.960 -0.001 0.000 0.190 138 G C -0.545 174.384 174.900 0.048 0.000 1.196 138 G CA 0.550 45.672 45.100 0.037 0.000 0.986 138 G HN 0.526 nan 8.290 nan 0.000 0.512 139 D N -0.294 120.148 120.400 0.069 0.000 2.526 139 D HA 0.445 5.084 4.640 -0.001 0.000 0.293 139 D C 0.933 177.288 176.300 0.091 0.000 1.081 139 D CA 1.124 55.169 54.000 0.074 0.000 0.924 139 D CB 0.752 41.598 40.800 0.077 0.000 1.498 139 D HN 0.594 nan 8.370 nan 0.000 0.497 140 K N 0.985 121.473 120.400 0.145 0.000 2.541 140 K HA 0.704 5.024 4.320 -0.001 0.000 0.250 140 K C -1.278 175.470 176.600 0.246 0.000 0.950 140 K CA -0.504 55.886 56.287 0.172 0.000 0.805 140 K CB 0.689 33.283 32.500 0.156 0.000 1.166 140 K HN 0.108 nan 8.250 nan 0.000 0.430 141 I N 2.211 122.882 120.570 0.167 0.000 2.436 141 I HA 0.475 4.645 4.170 -0.001 0.000 0.289 141 I C 0.336 176.551 176.117 0.163 0.000 1.010 141 I CA -1.064 60.328 61.300 0.152 0.000 1.098 141 I CB 2.627 40.674 38.000 0.078 0.000 1.266 141 I HN 0.722 nan 8.210 nan 0.000 0.434 142 T N 2.485 117.152 114.554 0.189 0.000 2.963 142 T HA 0.371 4.720 4.350 -0.001 0.000 0.343 142 T C -0.926 173.790 174.700 0.028 0.000 1.146 142 T CA -0.584 61.603 62.100 0.145 0.000 1.016 142 T CB 0.225 69.233 68.868 0.232 0.000 1.046 142 T HN 0.390 nan 8.240 nan 0.000 0.496 143 Y N 4.818 125.047 120.300 -0.118 0.000 2.320 143 Y HA 0.615 5.165 4.550 -0.001 0.000 0.334 143 Y C -0.760 174.993 175.900 -0.245 0.000 1.055 143 Y CA -1.838 56.177 58.100 -0.141 0.000 1.143 143 Y CB 0.917 39.333 38.460 -0.073 0.000 1.193 143 Y HN 0.584 nan 8.280 nan 0.000 0.477 144 L N 7.881 128.574 121.223 -0.884 0.000 2.309 144 L HA 0.456 4.796 4.340 -0.001 0.000 0.282 144 L C 0.563 176.784 176.870 -1.082 0.000 1.036 144 L CA 0.061 54.421 54.840 -0.799 0.000 0.806 144 L CB 0.803 42.534 42.059 -0.547 0.000 1.220 144 L HN 0.859 nan 8.230 nan 0.000 0.429 145 V N 5.245 124.829 119.914 -0.551 0.000 2.436 145 V HA -0.046 4.073 4.120 -0.001 0.000 0.240 145 V C 2.130 178.133 176.094 -0.151 0.000 1.040 145 V CA 1.850 63.988 62.300 -0.270 0.000 1.052 145 V CB -0.823 31.062 31.823 0.103 0.000 0.707 145 V HN 0.760 nan 8.190 nan 0.000 0.469 146 K N 0.490 120.821 120.400 -0.115 0.000 2.365 146 K HA 0.206 4.526 4.320 -0.001 0.000 0.199 146 K C 1.879 178.428 176.600 -0.084 0.000 1.045 146 K CA 1.999 58.246 56.287 -0.066 0.000 0.962 146 K CB -0.905 31.570 32.500 -0.042 0.000 0.759 146 K HN 0.945 nan 8.250 nan 0.000 0.469 147 E N -0.666 119.449 120.200 -0.142 0.000 2.290 147 E HA 0.091 4.440 4.350 -0.001 0.000 0.197 147 E C 0.689 177.216 176.600 -0.121 0.000 0.948 147 E CA 0.491 56.818 56.400 -0.123 0.000 0.895 147 E CB 0.005 29.621 29.700 -0.140 0.000 0.865 147 E HN 0.587 nan 8.360 nan 0.000 0.486 148 Q N -1.359 118.328 119.800 -0.189 0.000 2.434 148 Q HA -0.099 4.241 4.340 -0.001 0.000 0.288 148 Q C -0.149 175.787 176.000 -0.106 0.000 1.372 148 Q CA 0.604 56.333 55.803 -0.123 0.000 0.731 148 Q CB -2.422 26.305 28.738 -0.019 0.000 1.126 148 Q HN 0.651 nan 8.270 nan 0.000 0.398 149 K N -0.886 119.382 120.400 -0.221 0.000 2.371 149 K HA 0.929 5.249 4.320 -0.001 0.000 0.251 149 K C -0.444 176.094 176.600 -0.103 0.000 0.934 149 K CA 0.324 56.533 56.287 -0.129 0.000 0.798 149 K CB 1.666 34.084 32.500 -0.136 0.000 1.204 149 K HN 0.461 nan 8.250 nan 0.000 0.427 150 M N 1.384 120.997 119.600 0.021 0.000 2.662 150 M HA 0.867 5.346 4.480 -0.001 0.000 0.310 150 M C -0.802 175.503 176.300 0.008 0.000 1.204 150 M CA -0.876 54.476 55.300 0.086 0.000 0.891 150 M CB 1.500 34.198 32.600 0.164 0.000 1.732 150 M HN 0.680 nan 8.290 nan 0.000 0.467 151 Q N 0.531 120.338 119.800 0.012 0.000 2.456 151 Q HA 0.909 5.249 4.340 -0.001 0.000 0.284 151 Q C -1.312 174.624 176.000 -0.105 0.000 1.061 151 Q CA -0.674 55.085 55.803 -0.073 0.000 0.799 151 Q CB 2.435 31.195 28.738 0.037 0.000 1.445 151 Q HN 1.540 nan 8.270 nan 0.000 0.411 152 A N 1.218 123.817 122.820 -0.368 0.000 2.539 152 A HA 0.910 5.230 4.320 -0.001 0.000 0.296 152 A C -1.688 175.504 177.584 -0.653 0.000 1.073 152 A CA -0.469 51.403 52.037 -0.274 0.000 0.700 152 A CB 1.305 20.229 19.000 -0.126 0.000 1.296 152 A HN 0.498 nan 8.150 nan 0.000 0.405 153 F N 0.418 120.381 119.950 0.021 0.000 2.601 153 F HA 0.654 5.180 4.527 -0.001 0.000 0.309 153 F C 0.511 176.320 175.800 0.015 0.000 1.089 153 F CA -0.283 57.727 58.000 0.017 0.000 0.940 153 F CB 2.736 41.747 39.000 0.018 0.000 1.273 153 F HN 0.677 nan 8.300 nan 0.000 0.450 154 S N -0.165 115.648 115.700 0.187 0.000 2.568 154 S HA 0.576 5.046 4.470 -0.001 0.000 0.293 154 S C -1.438 173.222 174.600 0.100 0.000 1.089 154 S CA -1.139 57.128 58.200 0.111 0.000 0.945 154 S CB 1.942 65.179 63.200 0.062 0.000 1.077 154 S HN 0.427 nan 8.310 nan 0.000 0.485 155 D N 1.702 122.144 120.400 0.069 0.000 2.443 155 D HA 0.310 4.949 4.640 -0.001 0.000 0.239 155 D C 0.498 176.824 176.300 0.044 0.000 1.136 155 D CA 0.258 54.289 54.000 0.051 0.000 0.879 155 D CB 0.382 41.205 40.800 0.038 0.000 1.195 155 D HN 0.838 nan 8.370 nan 0.000 0.443 156 K N 1.244 121.667 120.400 0.038 0.000 2.062 156 K HA 0.394 4.714 4.320 -0.001 0.000 0.251 156 K C 1.118 177.732 176.600 0.025 0.000 1.113 156 K CA 0.270 56.576 56.287 0.032 0.000 1.096 156 K CB -0.717 31.799 32.500 0.027 0.000 1.099 156 K HN 0.696 nan 8.250 nan 0.000 0.350 157 G N -1.563 107.252 108.800 0.024 0.000 3.110 157 G HA2 0.262 4.221 3.960 -0.001 0.000 0.205 157 G HA3 0.262 4.221 3.960 -0.001 0.000 0.205 157 G C 0.578 175.489 174.900 0.019 0.000 1.019 157 G CA 0.560 45.672 45.100 0.019 0.000 0.826 157 G HN 1.215 nan 8.290 nan 0.000 0.481 158 K N -0.082 120.333 120.400 0.024 0.000 2.245 158 K HA 1.062 5.381 4.320 -0.001 0.000 0.234 158 K C -0.079 176.535 176.600 0.024 0.000 1.021 158 K CA 0.721 57.023 56.287 0.023 0.000 0.898 158 K CB 0.764 33.281 32.500 0.028 0.000 1.163 158 K HN 1.625 nan 8.250 nan 0.000 0.459 159 R N -0.286 120.225 120.500 0.018 0.000 2.808 159 R HA 0.742 5.082 4.340 -0.001 0.000 0.272 159 R C -0.371 175.933 176.300 0.007 0.000 0.995 159 R CA -0.132 55.975 56.100 0.012 0.000 0.917 159 R CB 0.523 30.826 30.300 0.004 0.000 1.217 159 R HN 0.842 nan 8.270 nan 0.000 0.471 160 V N 0.886 120.799 119.914 -0.002 0.000 3.185 160 V HA 0.638 4.758 4.120 -0.001 0.000 0.305 160 V C 0.435 176.519 176.094 -0.016 0.000 1.090 160 V CA -0.122 62.172 62.300 -0.010 0.000 1.107 160 V CB 1.694 33.500 31.823 -0.028 0.000 1.061 160 V HN 0.956 nan 8.190 nan 0.000 0.480 161 T N 1.596 116.138 114.554 -0.020 0.000 2.952 161 T HA 0.552 4.902 4.350 -0.001 0.000 0.305 161 T C -0.567 174.114 174.700 -0.032 0.000 1.064 161 T CA -0.415 61.666 62.100 -0.032 0.000 1.008 161 T CB 1.771 70.610 68.868 -0.049 0.000 1.078 161 T HN 0.789 nan 8.240 nan 0.000 0.459 162 T N 1.819 116.355 114.554 -0.029 0.000 2.909 162 T HA 0.690 5.039 4.350 -0.001 0.000 0.299 162 T C -0.871 173.815 174.700 -0.024 0.000 1.073 162 T CA -0.614 61.475 62.100 -0.019 0.000 0.999 162 T CB 1.745 70.608 68.868 -0.008 0.000 1.098 162 T HN 0.389 nan 8.240 nan 0.000 0.477 163 V N 2.112 122.016 119.914 -0.017 0.000 2.604 163 V HA 0.950 5.069 4.120 -0.001 0.000 0.305 163 V C 0.316 176.412 176.094 0.002 0.000 1.043 163 V CA -0.734 61.558 62.300 -0.013 0.000 0.888 163 V CB 1.107 32.917 31.823 -0.022 0.000 0.995 163 V HN 1.000 nan 8.190 nan 0.000 0.429 164 L N 0.000 121.223 121.223 0.001 0.000 2.949 164 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 164 L CA 0.000 54.843 54.840 0.005 0.000 0.813 164 L CB 0.000 42.060 42.059 0.002 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502