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 2uyk_1_A DATA FIRST_RESID 2 DATA SEQUENCE KKIIETQRAP GAIGPYVQGV DLGSMVFTSG QIPVXPQTGE IPADVQDQAR DATA SEQUENCE LSLENVKAIV VAAGLSVGDI IKMTVFITDL NDFATINEVY KQFFDEHQAT DATA SEQUENCE YPTRSCVQVA RLPKDVKLEI EAIAVRS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.616 176.600 0.027 0.000 0.988 2 K CA 0.000 56.303 56.287 0.027 0.000 0.838 2 K CB 0.000 32.513 32.500 0.021 0.000 1.064 3 K N 2.518 122.939 120.400 0.035 0.000 2.426 3 K HA 0.467 4.785 4.320 -0.003 0.000 0.254 3 K C -0.965 175.658 176.600 0.039 0.000 0.936 3 K CA -0.767 55.539 56.287 0.032 0.000 0.801 3 K CB 1.005 33.523 32.500 0.030 0.000 1.139 3 K HN 0.614 nan 8.250 nan 0.000 0.424 4 I N 4.563 125.153 120.570 0.033 0.000 2.588 4 I HA 0.251 4.420 4.170 -0.003 0.000 0.283 4 I C 0.467 176.607 176.117 0.039 0.000 1.119 4 I CA -0.111 61.211 61.300 0.037 0.000 1.419 4 I CB 0.608 38.625 38.000 0.028 0.000 1.394 4 I HN 0.561 nan 8.210 nan 0.000 0.562 5 I N 6.345 126.944 120.570 0.049 0.000 2.336 5 I HA 0.319 4.488 4.170 -0.003 0.000 0.292 5 I C -0.007 176.137 176.117 0.044 0.000 0.991 5 I CA -0.191 61.136 61.300 0.045 0.000 1.227 5 I CB 1.152 39.184 38.000 0.054 0.000 1.366 5 I HN 0.603 nan 8.210 nan 0.000 0.466 6 E N 4.510 124.730 120.200 0.033 0.000 2.263 6 E HA 0.478 4.826 4.350 -0.003 0.000 0.268 6 E C -1.394 175.221 176.600 0.024 0.000 0.884 6 E CA -0.472 55.944 56.400 0.028 0.000 0.766 6 E CB 2.026 31.736 29.700 0.018 0.000 1.196 6 E HN 0.546 nan 8.360 nan 0.000 0.416 7 T N 2.759 117.329 114.554 0.027 0.000 2.952 7 T HA 0.148 4.496 4.350 -0.003 0.000 0.305 7 T C 0.147 174.860 174.700 0.021 0.000 1.064 7 T CA -0.495 61.618 62.100 0.022 0.000 1.008 7 T CB 1.602 70.484 68.868 0.023 0.000 1.078 7 T HN 0.433 nan 8.240 nan 0.000 0.459 8 Q N 2.652 122.462 119.800 0.017 0.000 2.482 8 Q HA 0.115 4.453 4.340 -0.003 0.000 0.209 8 Q C 1.573 177.583 176.000 0.018 0.000 0.961 8 Q CA 0.506 56.318 55.803 0.016 0.000 0.945 8 Q CB 0.118 28.863 28.738 0.011 0.000 1.012 8 Q HN 0.615 nan 8.270 nan 0.000 0.515 9 R N 0.017 120.529 120.500 0.019 0.000 2.299 9 R HA 0.207 4.546 4.340 -0.003 0.000 0.197 9 R C 0.457 176.770 176.300 0.023 0.000 0.971 9 R CA 0.354 56.466 56.100 0.020 0.000 1.030 9 R CB 0.425 30.736 30.300 0.019 0.000 0.932 9 R HN 0.010 nan 8.270 nan 0.000 0.477 10 A N 1.346 124.183 122.820 0.027 0.000 2.384 10 A HA 0.585 4.903 4.320 -0.003 0.000 0.312 10 A C -2.595 175.012 177.584 0.039 0.000 1.113 10 A CA -2.124 49.933 52.037 0.033 0.000 0.779 10 A CB 1.039 20.063 19.000 0.040 0.000 1.307 10 A HN -0.166 nan 8.150 nan 0.000 0.436 11 P HA 0.224 nan 4.420 nan 0.000 0.266 11 P C 0.450 177.787 177.300 0.061 0.000 1.195 11 P CA 0.425 63.555 63.100 0.050 0.000 0.768 11 P CB 0.443 32.178 31.700 0.058 0.000 0.838 12 G N 2.075 110.899 108.800 0.040 0.000 2.491 12 G HA2 0.365 4.323 3.960 -0.003 0.000 0.242 12 G HA3 0.365 4.323 3.960 -0.003 0.000 0.242 12 G C -0.089 174.822 174.900 0.018 0.000 1.266 12 G CA -0.200 44.912 45.100 0.021 0.000 0.844 12 G HN 0.650 nan 8.290 nan 0.000 0.571 13 A N 1.706 124.495 122.820 -0.052 0.000 2.566 13 A HA 0.261 4.579 4.320 -0.003 0.000 0.245 13 A C 1.512 178.945 177.584 -0.252 0.000 1.056 13 A CA 0.224 52.092 52.037 -0.282 0.000 0.757 13 A CB -0.176 18.448 19.000 -0.626 0.000 0.979 13 A HN 0.858 nan 8.150 nan 0.000 0.508 14 I N 2.593 123.094 120.570 -0.115 0.000 2.244 14 I HA 0.174 4.342 4.170 -0.003 0.000 0.231 14 I C 1.455 177.471 176.117 -0.169 0.000 1.065 14 I CA 0.699 61.966 61.300 -0.055 0.000 1.358 14 I CB -1.303 36.737 38.000 0.067 0.000 1.130 14 I HN 0.525 nan 8.210 nan 0.000 0.411 15 G N 1.542 110.291 108.800 -0.085 0.000 2.525 15 G HA2 0.272 4.230 3.960 -0.003 0.000 0.276 15 G HA3 0.272 4.230 3.960 -0.003 0.000 0.276 15 G C -2.240 172.475 174.900 -0.308 0.000 1.388 15 G CA -0.563 44.494 45.100 -0.072 0.000 1.050 15 G HN 0.381 nan 8.290 nan 0.000 0.520 16 P HA 0.217 nan 4.420 nan 0.000 0.237 16 P C -1.544 175.786 177.300 0.049 0.000 1.788 16 P CA 0.171 63.240 63.100 -0.051 0.000 1.061 16 P CB -0.716 30.990 31.700 0.011 0.000 1.967 17 Y N -0.101 120.201 120.300 0.003 0.000 2.656 17 Y HA 0.620 5.168 4.550 -0.003 0.000 0.334 17 Y C -0.880 175.027 175.900 0.011 0.000 1.179 17 Y CA -1.937 56.167 58.100 0.007 0.000 1.050 17 Y CB 0.705 39.172 38.460 0.010 0.000 1.308 17 Y HN 0.001 nan 8.280 nan 0.000 0.456 18 V N -0.150 119.885 119.914 0.202 0.000 2.850 18 V HA 0.465 4.583 4.120 -0.003 0.000 0.315 18 V C 0.697 176.940 176.094 0.248 0.000 1.064 18 V CA -0.732 61.654 62.300 0.143 0.000 0.979 18 V CB 1.803 33.673 31.823 0.079 0.000 1.039 18 V HN 1.047 nan 8.190 nan 0.000 0.452 19 Q N 2.121 122.029 119.800 0.180 0.000 2.084 19 Q HA 0.228 4.566 4.340 -0.003 0.000 0.202 19 Q C 0.955 177.034 176.000 0.133 0.000 0.978 19 Q CA 1.661 57.566 55.803 0.170 0.000 0.844 19 Q CB 0.031 28.838 28.738 0.115 0.000 0.898 19 Q HN 1.057 nan 8.270 nan 0.000 0.426 20 G N -1.186 107.683 108.800 0.115 0.000 2.677 20 G HA2 0.515 4.473 3.960 -0.003 0.000 0.291 20 G HA3 0.515 4.473 3.960 -0.003 0.000 0.291 20 G C -1.828 173.138 174.900 0.110 0.000 1.435 20 G CA -0.553 44.617 45.100 0.116 0.000 0.826 20 G HN -0.055 nan 8.290 nan 0.000 0.491 21 V N 0.731 120.726 119.914 0.136 0.000 2.709 21 V HA 0.531 4.649 4.120 -0.003 0.000 0.308 21 V C -1.384 174.796 176.094 0.143 0.000 1.062 21 V CA -0.735 61.636 62.300 0.117 0.000 0.901 21 V CB 2.085 33.962 31.823 0.090 0.000 1.003 21 V HN 0.781 nan 8.190 nan 0.000 0.425 22 D N 3.731 124.191 120.400 0.101 0.000 2.414 22 D HA 0.410 5.048 4.640 -0.003 0.000 0.232 22 D C 0.385 176.738 176.300 0.088 0.000 1.070 22 D CA -0.267 53.789 54.000 0.093 0.000 0.839 22 D CB 1.691 42.527 40.800 0.061 0.000 1.079 22 D HN 0.438 nan 8.370 nan 0.000 0.521 23 L N 2.962 124.251 121.223 0.112 0.000 2.607 23 L HA 0.306 4.644 4.340 -0.003 0.000 0.228 23 L C 1.766 178.677 176.870 0.069 0.000 1.123 23 L CA 0.275 55.173 54.840 0.096 0.000 0.890 23 L CB -0.124 42.019 42.059 0.140 0.000 1.103 23 L HN 0.738 nan 8.230 nan 0.000 0.468 24 G N 0.669 109.503 108.800 0.057 0.000 4.677 24 G HA2 -0.397 3.561 3.960 -0.003 0.000 0.215 24 G HA3 -0.397 3.561 3.960 -0.003 0.000 0.215 24 G C 1.130 176.052 174.900 0.037 0.000 1.506 24 G CA 0.496 45.621 45.100 0.041 0.000 1.016 24 G HN 0.368 nan 8.290 nan 0.000 0.653 25 S N 0.274 115.999 115.700 0.042 0.000 2.470 25 S HA 0.575 5.044 4.470 -0.003 0.000 0.225 25 S C 0.984 175.599 174.600 0.025 0.000 1.006 25 S CA 1.313 59.531 58.200 0.031 0.000 0.934 25 S CB 0.177 63.397 63.200 0.034 0.000 0.778 25 S HN 0.591 nan 8.310 nan 0.000 0.517 26 M N 1.275 120.902 119.600 0.046 0.000 2.433 26 M HA 0.496 4.974 4.480 -0.003 0.000 0.290 26 M C -1.916 174.414 176.300 0.050 0.000 1.173 26 M CA -0.516 54.793 55.300 0.016 0.000 0.905 26 M CB 2.795 35.432 32.600 0.061 0.000 1.692 26 M HN -0.107 nan 8.290 nan 0.000 0.462 27 V N 2.572 122.465 119.914 -0.036 0.000 2.540 27 V HA 0.567 4.685 4.120 -0.003 0.000 0.302 27 V C -1.245 174.795 176.094 -0.091 0.000 1.035 27 V CA -0.531 61.788 62.300 0.032 0.000 0.873 27 V CB 2.070 33.905 31.823 0.019 0.000 0.992 27 V HN 0.608 nan 8.190 nan 0.000 0.428 28 F N 2.280 122.251 119.950 0.035 0.000 2.469 28 F HA 0.643 5.168 4.527 -0.003 0.000 0.332 28 F C 0.735 176.560 175.800 0.042 0.000 1.103 28 F CA -0.491 57.533 58.000 0.039 0.000 0.979 28 F CB 2.169 41.192 39.000 0.039 0.000 1.137 28 F HN 0.544 nan 8.300 nan 0.000 0.463 29 T N -0.671 113.995 114.554 0.186 0.000 2.929 29 T HA 0.562 4.910 4.350 -0.003 0.000 0.284 29 T C 0.170 174.953 174.700 0.137 0.000 1.014 29 T CA -0.800 61.382 62.100 0.136 0.000 1.051 29 T CB 1.303 70.220 68.868 0.082 0.000 1.028 29 T HN 0.445 nan 8.240 nan 0.000 0.485 30 S N 0.617 116.373 115.700 0.094 0.000 2.589 30 S HA 0.468 4.936 4.470 -0.003 0.000 0.265 30 S C 1.037 175.645 174.600 0.014 0.000 1.342 30 S CA -0.267 57.945 58.200 0.020 0.000 1.005 30 S CB 0.072 63.238 63.200 -0.056 0.000 0.909 30 S HN 1.087 nan 8.310 nan 0.000 0.555 31 G N 1.679 110.465 108.800 -0.023 0.000 2.335 31 G HA2 0.231 4.189 3.960 -0.003 0.000 0.268 31 G HA3 0.231 4.189 3.960 -0.003 0.000 0.268 31 G C -0.404 174.491 174.900 -0.008 0.000 1.228 31 G CA -0.399 44.717 45.100 0.027 0.000 0.968 31 G HN 0.448 nan 8.290 nan 0.000 0.459 32 Q N 1.345 121.161 119.800 0.026 0.000 2.274 32 Q HA 0.361 4.700 4.340 -0.003 0.000 0.256 32 Q C 0.592 176.603 176.000 0.019 0.000 0.927 32 Q CA -0.258 55.554 55.803 0.014 0.000 0.939 32 Q CB 1.925 30.667 28.738 0.008 0.000 1.201 32 Q HN 0.729 nan 8.270 nan 0.000 0.426 33 I N -0.364 120.214 120.570 0.014 0.000 2.707 33 I HA 0.556 4.724 4.170 -0.003 0.000 0.309 33 I C -2.091 174.034 176.117 0.012 0.000 1.001 33 I CA -2.855 58.455 61.300 0.017 0.000 1.129 33 I CB 2.103 40.112 38.000 0.015 0.000 1.308 33 I HN 0.249 nan 8.210 nan 0.000 0.466 34 P HA 0.161 nan 4.420 nan 0.000 0.226 34 P C -0.278 177.029 177.300 0.011 0.000 1.783 34 P CA 0.131 63.234 63.100 0.005 0.000 0.980 34 P CB 0.205 31.907 31.700 0.004 0.000 1.967 38 Q N 0.763 120.571 119.800 0.014 0.000 2.204 38 Q HA 0.096 4.434 4.340 -0.003 0.000 0.198 38 Q C 1.895 177.901 176.000 0.010 0.000 0.946 38 Q CA 2.225 58.035 55.803 0.011 0.000 0.859 38 Q CB -0.236 28.509 28.738 0.010 0.000 0.946 38 Q HN 0.637 nan 8.270 nan 0.000 0.474 39 T N -5.532 109.029 114.554 0.011 0.000 2.971 39 T HA 0.373 4.721 4.350 -0.003 0.000 0.252 39 T C 1.406 176.113 174.700 0.011 0.000 1.022 39 T CA 0.634 62.740 62.100 0.010 0.000 0.980 39 T CB 0.669 69.542 68.868 0.009 0.000 1.044 39 T HN 0.299 nan 8.240 nan 0.000 0.501 40 G N 2.304 111.112 108.800 0.013 0.000 2.176 40 G HA2 -0.266 3.692 3.960 -0.003 0.000 0.253 40 G HA3 -0.266 3.692 3.960 -0.003 0.000 0.253 40 G C -0.087 174.821 174.900 0.015 0.000 0.979 40 G CA 0.285 45.394 45.100 0.015 0.000 0.641 40 G HN 1.050 nan 8.290 nan 0.000 0.530 41 E N 0.322 120.529 120.200 0.012 0.000 2.373 41 E HA 0.570 4.918 4.350 -0.003 0.000 0.263 41 E C -0.189 176.418 176.600 0.012 0.000 1.073 41 E CA -0.713 55.693 56.400 0.011 0.000 0.894 41 E CB 1.177 30.883 29.700 0.009 0.000 1.008 41 E HN 0.353 nan 8.360 nan 0.000 0.420 42 I N 2.991 123.568 120.570 0.011 0.000 2.330 42 I HA 0.239 4.407 4.170 -0.003 0.000 0.289 42 I C -2.038 174.085 176.117 0.009 0.000 1.001 42 I CA -2.485 58.822 61.300 0.011 0.000 1.193 42 I CB 1.469 39.476 38.000 0.012 0.000 1.345 42 I HN 0.456 nan 8.210 nan 0.000 0.461 43 P HA 0.123 nan 4.420 nan 0.000 0.271 43 P C 0.352 177.656 177.300 0.007 0.000 1.218 43 P CA -0.254 62.850 63.100 0.007 0.000 0.780 43 P CB 1.176 32.880 31.700 0.006 0.000 0.901 44 A N 2.051 124.876 122.820 0.007 0.000 1.929 44 A HA -0.067 4.251 4.320 -0.003 0.000 0.216 44 A C 1.059 178.647 177.584 0.007 0.000 1.176 44 A CA 0.980 53.022 52.037 0.007 0.000 0.628 44 A CB -0.578 18.426 19.000 0.007 0.000 0.816 44 A HN 0.617 nan 8.150 nan 0.000 0.444 45 D N -0.151 120.253 120.400 0.006 0.000 2.304 45 D HA 0.166 4.804 4.640 -0.003 0.000 0.250 45 D C 1.121 177.424 176.300 0.005 0.000 1.107 45 D CA 0.059 54.062 54.000 0.006 0.000 0.885 45 D CB 1.732 42.535 40.800 0.005 0.000 1.192 45 D HN -0.030 nan 8.370 nan 0.000 0.436 46 V N 4.248 124.166 119.914 0.005 0.000 2.490 46 V HA -0.218 3.900 4.120 -0.003 0.000 0.250 46 V C 2.336 178.429 176.094 -0.001 0.000 1.061 46 V CA 2.086 64.389 62.300 0.005 0.000 1.064 46 V CB -0.293 31.535 31.823 0.007 0.000 0.670 46 V HN 0.675 nan 8.190 nan 0.000 0.461 47 Q N -0.659 119.139 119.800 -0.003 0.000 2.061 47 Q HA -0.257 4.081 4.340 -0.003 0.000 0.204 47 Q C 1.910 177.908 176.000 -0.003 0.000 0.984 47 Q CA 2.336 58.136 55.803 -0.005 0.000 0.846 47 Q CB -0.120 28.617 28.738 -0.002 0.000 0.902 47 Q HN 0.688 nan 8.270 nan 0.000 0.421 48 D N -0.093 120.306 120.400 -0.000 0.000 2.144 48 D HA -0.144 4.494 4.640 -0.003 0.000 0.200 48 D C 1.927 178.225 176.300 -0.004 0.000 0.978 48 D CA 0.971 54.971 54.000 -0.000 0.000 0.833 48 D CB -0.112 40.690 40.800 0.003 0.000 0.961 48 D HN 0.396 nan 8.370 nan 0.000 0.470 49 Q N 0.404 120.203 119.800 -0.002 0.000 2.084 49 Q HA -0.067 4.271 4.340 -0.003 0.000 0.202 49 Q C 2.240 178.231 176.000 -0.014 0.000 0.978 49 Q CA 1.275 57.076 55.803 -0.003 0.000 0.844 49 Q CB -0.090 28.651 28.738 0.006 0.000 0.898 49 Q HN 0.201 nan 8.270 nan 0.000 0.426 50 A N 1.309 124.120 122.820 -0.015 0.000 1.877 50 A HA -0.239 4.079 4.320 -0.003 0.000 0.216 50 A C 2.073 179.617 177.584 -0.067 0.000 1.186 50 A CA 1.737 53.758 52.037 -0.026 0.000 0.620 50 A CB -0.478 18.514 19.000 -0.015 0.000 0.822 50 A HN 0.158 nan 8.150 nan 0.000 0.443 51 R N -0.632 119.838 120.500 -0.049 0.000 2.091 51 R HA -0.112 4.226 4.340 -0.003 0.000 0.238 51 R C 1.901 178.153 176.300 -0.081 0.000 1.136 51 R CA 1.757 57.821 56.100 -0.060 0.000 0.959 51 R CB -0.767 29.529 30.300 -0.007 0.000 0.856 51 R HN 0.427 nan 8.270 nan 0.000 0.437 52 L N 0.063 121.256 121.223 -0.050 0.000 2.056 52 L HA -0.013 4.325 4.340 -0.003 0.000 0.207 52 L C 1.899 178.732 176.870 -0.063 0.000 1.078 52 L CA 1.875 56.692 54.840 -0.039 0.000 0.749 52 L CB -0.780 41.269 42.059 -0.016 0.000 0.901 52 L HN 0.180 nan 8.230 nan 0.000 0.433 53 S N -0.268 115.390 115.700 -0.071 0.000 2.359 53 S HA -0.189 4.279 4.470 -0.003 0.000 0.224 53 S C 1.955 176.462 174.600 -0.156 0.000 1.035 53 S CA 1.803 59.958 58.200 -0.076 0.000 1.018 53 S CB -0.522 62.649 63.200 -0.047 0.000 0.876 53 S HN 0.455 nan 8.310 nan 0.000 0.448 54 L N 1.337 122.383 121.223 -0.296 0.000 2.083 54 L HA -0.098 4.241 4.340 -0.003 0.000 0.209 54 L C 2.661 179.262 176.870 -0.447 0.000 1.083 54 L CA 1.011 55.469 54.840 -0.637 0.000 0.752 54 L CB -0.497 40.814 42.059 -1.246 0.000 0.899 54 L HN 0.195 nan 8.230 nan 0.000 0.433 55 E N 0.069 120.147 120.200 -0.202 0.000 2.153 55 E HA -0.164 4.185 4.350 -0.003 0.000 0.194 55 E C 1.912 178.504 176.600 -0.013 0.000 0.988 55 E CA 0.857 57.248 56.400 -0.013 0.000 0.811 55 E CB -0.337 29.376 29.700 0.021 0.000 0.746 55 E HN 0.484 nan 8.360 nan 0.000 0.466 56 N N 0.425 119.101 118.700 -0.040 0.000 2.188 56 N HA -0.100 4.638 4.740 -0.003 0.000 0.184 56 N C 2.036 177.540 175.510 -0.010 0.000 1.018 56 N CA 0.675 53.718 53.050 -0.012 0.000 0.858 56 N CB -0.354 38.130 38.487 -0.006 0.000 0.989 56 N HN -0.002 nan 8.380 nan 0.000 0.426 57 V N 1.770 121.659 119.914 -0.041 0.000 2.287 57 V HA -0.229 3.889 4.120 -0.003 0.000 0.248 57 V C 2.471 178.567 176.094 0.003 0.000 1.053 57 V CA 1.562 63.849 62.300 -0.022 0.000 1.027 57 V CB -0.487 31.303 31.823 -0.055 0.000 0.646 57 V HN 0.364 nan 8.190 nan 0.000 0.447 58 K N 0.364 120.777 120.400 0.021 0.000 2.063 58 K HA -0.222 4.097 4.320 -0.003 0.000 0.208 58 K C 2.193 178.795 176.600 0.003 0.000 1.048 58 K CA 1.717 58.021 56.287 0.029 0.000 0.928 58 K CB -0.359 32.195 32.500 0.091 0.000 0.713 58 K HN 0.423 nan 8.250 nan 0.000 0.442 59 A N 1.315 124.145 122.820 0.015 0.000 1.908 59 A HA -0.151 4.167 4.320 -0.003 0.000 0.218 59 A C 2.083 179.677 177.584 0.016 0.000 1.181 59 A CA 1.622 53.668 52.037 0.016 0.000 0.627 59 A CB -0.511 18.502 19.000 0.021 0.000 0.818 59 A HN 0.374 nan 8.150 nan 0.000 0.445 60 I N -0.776 119.807 120.570 0.021 0.000 2.286 60 I HA -0.157 4.011 4.170 -0.003 0.000 0.245 60 I C 2.291 178.421 176.117 0.022 0.000 1.104 60 I CA 0.849 62.166 61.300 0.029 0.000 1.397 60 I CB -0.310 37.715 38.000 0.042 0.000 1.072 60 I HN 0.131 nan 8.210 nan 0.000 0.417 61 V N 0.511 120.432 119.914 0.011 0.000 2.407 61 V HA -0.219 3.899 4.120 -0.003 0.000 0.248 61 V C 2.425 178.514 176.094 -0.008 0.000 1.055 61 V CA 1.452 63.752 62.300 0.000 0.000 1.049 61 V CB -0.351 31.465 31.823 -0.012 0.000 0.662 61 V HN 0.241 nan 8.190 nan 0.000 0.455 62 V N 0.244 120.150 119.914 -0.014 0.000 2.358 62 V HA -0.194 3.924 4.120 -0.003 0.000 0.246 62 V C 2.680 178.773 176.094 -0.001 0.000 1.047 62 V CA 1.788 64.079 62.300 -0.014 0.000 1.035 62 V CB -1.005 30.808 31.823 -0.018 0.000 0.658 62 V HN 0.556 nan 8.190 nan 0.000 0.452 63 A N -0.007 122.817 122.820 0.007 0.000 2.019 63 A HA -0.063 4.255 4.320 -0.003 0.000 0.219 63 A C 2.216 179.809 177.584 0.015 0.000 1.164 63 A CA 1.795 53.839 52.037 0.013 0.000 0.644 63 A CB -0.510 18.502 19.000 0.020 0.000 0.805 63 A HN 0.588 nan 8.150 nan 0.000 0.449 64 A N -1.864 120.966 122.820 0.016 0.000 2.238 64 A HA 0.414 4.732 4.320 -0.003 0.000 0.208 64 A C 1.737 179.328 177.584 0.012 0.000 1.177 64 A CA 1.153 53.201 52.037 0.019 0.000 0.804 64 A CB -0.852 18.163 19.000 0.024 0.000 0.823 64 A HN 1.865 nan 8.150 nan 0.000 0.482 65 G N -1.497 107.307 108.800 0.005 0.000 2.136 65 G HA2 -0.197 3.761 3.960 -0.003 0.000 0.242 65 G HA3 -0.197 3.761 3.960 -0.003 0.000 0.242 65 G C 0.082 174.980 174.900 -0.004 0.000 0.989 65 G CA 0.509 45.609 45.100 0.001 0.000 0.682 65 G HN 0.421 nan 8.290 nan 0.000 0.522 66 L N -0.329 120.889 121.223 -0.009 0.000 2.391 66 L HA 0.904 5.242 4.340 -0.003 0.000 0.266 66 L C 0.934 177.785 176.870 -0.032 0.000 1.035 66 L CA -0.382 54.449 54.840 -0.016 0.000 0.877 66 L CB 1.804 43.855 42.059 -0.013 0.000 1.504 66 L HN 0.482 nan 8.230 nan 0.000 0.503 67 S N -2.071 113.601 115.700 -0.047 0.000 2.720 67 S HA 0.349 4.818 4.470 -0.003 0.000 0.287 67 S C 0.361 174.891 174.600 -0.117 0.000 1.168 67 S CA -0.721 57.426 58.200 -0.088 0.000 0.832 67 S CB 1.390 64.544 63.200 -0.077 0.000 1.166 67 S HN 0.176 nan 8.310 nan 0.000 0.493 68 V N 1.325 121.092 119.914 -0.246 0.000 2.392 68 V HA -0.048 4.070 4.120 -0.003 0.000 0.249 68 V C 2.583 178.631 176.094 -0.077 0.000 1.059 68 V CA 2.528 64.648 62.300 -0.299 0.000 1.051 68 V CB -1.415 29.908 31.823 -0.833 0.000 0.658 68 V HN 1.064 nan 8.190 nan 0.000 0.455 69 G N -0.859 107.908 108.800 -0.055 0.000 2.625 69 G HA2 -0.167 3.791 3.960 -0.003 0.000 0.214 69 G HA3 -0.167 3.791 3.960 -0.003 0.000 0.214 69 G C 1.028 175.945 174.900 0.029 0.000 1.132 69 G CA 0.631 45.746 45.100 0.024 0.000 0.782 69 G HN 0.527 nan 8.290 nan 0.000 0.538 70 D N 0.127 120.535 120.400 0.012 0.000 2.349 70 D HA 0.086 4.724 4.640 -0.003 0.000 0.215 70 D C 1.027 177.340 176.300 0.022 0.000 1.016 70 D CA -0.088 53.917 54.000 0.008 0.000 0.870 70 D CB 0.617 41.411 40.800 -0.009 0.000 0.917 70 D HN 0.293 nan 8.370 nan 0.000 0.524 71 I N 1.692 122.305 120.570 0.071 0.000 2.556 71 I HA -0.028 4.140 4.170 -0.003 0.000 0.284 71 I C 1.414 177.573 176.117 0.072 0.000 1.114 71 I CA -0.072 61.284 61.300 0.094 0.000 1.418 71 I CB 0.951 39.081 38.000 0.218 0.000 1.394 71 I HN -0.136 nan 8.210 nan 0.000 0.552 72 I N 2.844 123.424 120.570 0.017 0.000 4.323 72 I HA 0.354 4.522 4.170 -0.003 0.000 0.328 72 I C 0.316 176.428 176.117 -0.007 0.000 1.310 72 I CA 0.214 61.511 61.300 -0.004 0.000 1.186 72 I CB 0.066 38.052 38.000 -0.023 0.000 1.130 72 I HN 0.415 nan 8.210 nan 0.000 0.411 73 K N 1.571 121.969 120.400 -0.004 0.000 2.525 73 K HA 0.674 4.992 4.320 -0.003 0.000 0.254 73 K C -1.681 174.940 176.600 0.035 0.000 0.934 73 K CA -0.609 55.680 56.287 0.003 0.000 0.802 73 K CB 1.805 34.292 32.500 -0.021 0.000 1.295 73 K HN 0.076 nan 8.250 nan 0.000 0.433 74 M N 2.674 122.310 119.600 0.060 0.000 2.395 74 M HA 0.312 4.791 4.480 -0.003 0.000 0.307 74 M C -0.988 175.315 176.300 0.005 0.000 1.091 74 M CA -0.868 54.484 55.300 0.087 0.000 0.919 74 M CB 2.289 35.027 32.600 0.231 0.000 1.662 74 M HN 0.549 nan 8.290 nan 0.000 0.440 75 T N 2.395 116.912 114.554 -0.062 0.000 2.779 75 T HA 0.542 4.890 4.350 -0.003 0.000 0.280 75 T C -0.345 174.154 174.700 -0.335 0.000 0.987 75 T CA -0.524 61.418 62.100 -0.264 0.000 0.966 75 T CB 1.536 70.184 68.868 -0.367 0.000 0.933 75 T HN 0.429 nan 8.240 nan 0.000 0.442 76 V N 4.830 124.539 119.914 -0.342 0.000 2.304 76 V HA 0.420 4.538 4.120 -0.003 0.000 0.278 76 V C -0.722 175.230 176.094 -0.237 0.000 1.018 76 V CA -0.879 61.319 62.300 -0.170 0.000 0.814 76 V CB -0.045 31.772 31.823 -0.009 0.000 1.021 76 V HN 0.802 nan 8.190 nan 0.000 0.440 77 F N 6.041 126.014 119.950 0.039 0.000 2.411 77 F HA 0.683 5.209 4.527 -0.001 0.000 0.350 77 F C 0.436 176.254 175.800 0.030 0.000 1.114 77 F CA -0.540 57.475 58.000 0.024 0.000 1.135 77 F CB 1.071 40.078 39.000 0.013 0.000 1.120 77 F HN 0.447 nan 8.300 nan 0.000 0.495 78 I N -0.968 119.720 120.570 0.196 0.000 3.002 78 I HA 0.537 4.705 4.170 -0.003 0.000 0.310 78 I C 0.530 176.708 176.117 0.101 0.000 1.087 78 I CA -0.801 60.578 61.300 0.131 0.000 1.017 78 I CB 2.411 40.483 38.000 0.120 0.000 1.226 78 I HN 0.553 nan 8.210 nan 0.000 0.443 79 T N -2.397 112.201 114.554 0.074 0.000 3.044 79 T HA 0.190 4.538 4.350 -0.003 0.000 0.250 79 T C 0.119 174.845 174.700 0.045 0.000 1.081 79 T CA 0.361 62.492 62.100 0.052 0.000 1.040 79 T CB -0.273 68.618 68.868 0.039 0.000 0.962 79 T HN 0.713 nan 8.240 nan 0.000 0.506 80 D N -0.059 120.373 120.400 0.053 0.000 2.452 80 D HA 0.267 4.906 4.640 -0.003 0.000 0.226 80 D C 0.595 176.934 176.300 0.065 0.000 1.366 80 D CA -0.532 53.496 54.000 0.047 0.000 0.986 80 D CB 1.033 41.856 40.800 0.039 0.000 1.420 80 D HN 0.037 nan 8.370 nan 0.000 0.583 81 L N 2.979 124.233 121.223 0.053 0.000 2.353 81 L HA -0.078 4.260 4.340 -0.003 0.000 0.220 81 L C 1.635 178.562 176.870 0.096 0.000 1.133 81 L CA 0.882 55.762 54.840 0.066 0.000 0.798 81 L CB -0.229 41.826 42.059 -0.006 0.000 0.922 81 L HN 0.398 nan 8.230 nan 0.000 0.445 82 N N -0.493 118.246 118.700 0.065 0.000 2.453 82 N HA -0.162 4.577 4.740 -0.003 0.000 0.183 82 N C 0.921 176.474 175.510 0.070 0.000 1.041 82 N CA 0.714 53.801 53.050 0.062 0.000 0.900 82 N CB 0.039 38.548 38.487 0.037 0.000 0.961 82 N HN 0.284 nan 8.380 nan 0.000 0.443 83 D N -0.096 120.351 120.400 0.078 0.000 2.347 83 D HA -0.074 4.564 4.640 -0.003 0.000 0.215 83 D C 1.234 177.569 176.300 0.058 0.000 0.976 83 D CA 0.211 54.245 54.000 0.058 0.000 0.884 83 D CB -0.113 40.717 40.800 0.051 0.000 0.915 83 D HN 0.236 nan 8.370 nan 0.000 0.526 84 F N 2.093 122.032 119.950 -0.019 0.000 2.171 84 F HA -0.143 4.382 4.527 -0.003 0.000 0.300 84 F C 2.184 177.963 175.800 -0.035 0.000 1.090 84 F CA 1.143 59.122 58.000 -0.035 0.000 1.293 84 F CB -0.107 38.864 39.000 -0.050 0.000 1.013 84 F HN -0.043 nan 8.300 nan 0.000 0.486 85 A N -0.653 122.131 122.820 -0.062 0.000 1.902 85 A HA -0.186 4.132 4.320 -0.003 0.000 0.217 85 A C 2.228 179.698 177.584 -0.190 0.000 1.181 85 A CA 2.340 54.300 52.037 -0.128 0.000 0.623 85 A CB -1.410 17.585 19.000 -0.008 0.000 0.818 85 A HN 0.413 nan 8.150 nan 0.000 0.443 86 T N 0.197 114.676 114.554 -0.125 0.000 2.737 86 T HA -0.057 4.291 4.350 -0.003 0.000 0.265 86 T C 1.810 176.429 174.700 -0.136 0.000 1.038 86 T CA 1.438 63.481 62.100 -0.096 0.000 1.144 86 T CB -0.388 68.452 68.868 -0.046 0.000 0.866 86 T HN 0.412 nan 8.240 nan 0.000 0.434 87 I N 1.512 121.966 120.570 -0.194 0.000 2.179 87 I HA -0.200 3.968 4.170 -0.003 0.000 0.242 87 I C 2.587 178.543 176.117 -0.270 0.000 1.088 87 I CA 1.079 62.264 61.300 -0.193 0.000 1.357 87 I CB -0.353 37.537 38.000 -0.182 0.000 1.051 87 I HN 0.187 nan 8.210 nan 0.000 0.409 88 N N 0.701 119.048 118.700 -0.589 0.000 2.166 88 N HA -0.235 4.504 4.740 -0.003 0.000 0.186 88 N C 1.755 177.151 175.510 -0.189 0.000 1.019 88 N CA 1.334 54.038 53.050 -0.576 0.000 0.856 88 N CB -0.063 37.879 38.487 -0.909 0.000 0.993 88 N HN 0.197 nan 8.380 nan 0.000 0.426 89 E N -0.111 120.001 120.200 -0.146 0.000 2.072 89 E HA -0.041 4.307 4.350 -0.003 0.000 0.191 89 E C 1.867 178.490 176.600 0.039 0.000 0.985 89 E CA 0.728 57.107 56.400 -0.035 0.000 0.801 89 E CB -0.366 29.313 29.700 -0.035 0.000 0.750 89 E HN 0.154 nan 8.360 nan 0.000 0.452 90 V N 0.395 120.328 119.914 0.033 0.000 2.343 90 V HA -0.240 3.878 4.120 -0.003 0.000 0.247 90 V C 2.114 178.314 176.094 0.176 0.000 1.051 90 V CA 2.005 64.352 62.300 0.078 0.000 1.036 90 V CB -0.719 31.125 31.823 0.034 0.000 0.654 90 V HN 0.365 nan 8.190 nan 0.000 0.451 91 Y N 1.185 121.507 120.300 0.036 0.000 2.145 91 Y HA -0.240 4.308 4.550 -0.003 0.000 0.286 91 Y C 2.650 178.753 175.900 0.338 0.000 1.145 91 Y CA 2.283 60.481 58.100 0.163 0.000 1.148 91 Y CB -0.223 38.273 38.460 0.060 0.000 0.981 91 Y HN 0.144 nan 8.280 nan 0.000 0.507 92 K N -0.027 120.638 120.400 0.443 0.000 2.032 92 K HA -0.263 4.056 4.320 -0.003 0.000 0.209 92 K C 2.101 178.917 176.600 0.360 0.000 1.048 92 K CA 2.092 58.587 56.287 0.346 0.000 0.927 92 K CB -0.223 32.356 32.500 0.133 0.000 0.712 92 K HN 0.482 nan 8.250 nan 0.000 0.441 93 Q N -0.527 119.422 119.800 0.249 0.000 2.124 93 Q HA -0.196 4.142 4.340 -0.003 0.000 0.202 93 Q C 2.004 178.121 176.000 0.196 0.000 0.977 93 Q CA 1.759 57.672 55.803 0.183 0.000 0.850 93 Q CB -0.208 28.603 28.738 0.122 0.000 0.901 93 Q HN 0.379 nan 8.270 nan 0.000 0.429 94 F N 0.295 120.284 119.950 0.066 0.000 2.075 94 F HA -0.246 4.280 4.527 -0.002 0.000 0.297 94 F C 1.654 177.443 175.800 -0.018 0.000 1.113 94 F CA 1.416 59.401 58.000 -0.024 0.000 1.218 94 F CB -0.167 38.733 39.000 -0.166 0.000 0.984 94 F HN -0.065 nan 8.300 nan 0.000 0.472 95 F N 1.002 121.038 119.950 0.145 0.000 2.146 95 F HA -0.174 4.350 4.527 -0.004 0.000 0.298 95 F C 2.288 178.102 175.800 0.023 0.000 1.096 95 F CA 1.609 59.640 58.000 0.052 0.000 1.275 95 F CB -0.805 38.353 39.000 0.263 0.000 1.008 95 F HN -0.031 nan 8.300 nan 0.000 0.480 96 D N 0.158 120.715 120.400 0.262 0.000 2.117 96 D HA -0.157 4.481 4.640 -0.003 0.000 0.197 96 D C 2.038 178.328 176.300 -0.017 0.000 0.987 96 D CA 1.209 55.280 54.000 0.118 0.000 0.829 96 D CB -0.464 40.429 40.800 0.154 0.000 0.961 96 D HN 0.368 nan 8.370 nan 0.000 0.460 97 E N -0.506 119.638 120.200 -0.093 0.000 2.204 97 E HA -0.155 4.193 4.350 -0.003 0.000 0.195 97 E C 1.012 177.361 176.600 -0.419 0.000 0.990 97 E CA 0.781 57.024 56.400 -0.262 0.000 0.821 97 E CB -0.081 29.401 29.700 -0.363 0.000 0.750 97 E HN 0.501 nan 8.360 nan 0.000 0.477 98 H N -0.025 118.899 119.070 -0.243 0.000 2.517 98 H HA 0.161 4.716 4.556 -0.003 0.000 0.282 98 H C -0.291 174.946 175.328 -0.153 0.000 1.023 98 H CA -0.055 55.841 56.048 -0.252 0.000 1.169 98 H CB 0.265 29.761 29.762 -0.442 0.000 1.454 98 H HN 0.038 nan 8.280 nan 0.000 0.556 99 Q N -0.371 119.402 119.800 -0.044 0.000 2.435 99 Q HA -0.198 4.141 4.340 -0.003 0.000 0.312 99 Q C -0.545 175.438 176.000 -0.029 0.000 1.333 99 Q CA 0.332 56.111 55.803 -0.040 0.000 0.883 99 Q CB -1.279 27.432 28.738 -0.045 0.000 1.170 99 Q HN 0.534 nan 8.270 nan 0.000 0.443 100 A N 0.407 123.228 122.820 0.002 0.000 2.318 100 A HA 0.582 4.900 4.320 -0.003 0.000 0.324 100 A C 0.323 177.873 177.584 -0.056 0.000 1.170 100 A CA -0.402 51.664 52.037 0.048 0.000 0.810 100 A CB 1.147 20.264 19.000 0.194 0.000 1.198 100 A HN 0.152 nan 8.150 nan 0.000 0.484 101 T N 2.579 117.068 114.554 -0.108 0.000 2.940 101 T HA 0.230 4.578 4.350 -0.003 0.000 0.309 101 T C -0.286 174.272 174.700 -0.237 0.000 1.056 101 T CA 0.950 62.909 62.100 -0.236 0.000 1.137 101 T CB -0.280 68.517 68.868 -0.118 0.000 0.976 101 T HN 0.333 nan 8.240 nan 0.000 0.547 102 Y N 3.895 124.127 120.300 -0.113 0.000 2.511 102 Y HA 0.250 4.799 4.550 -0.003 0.000 0.332 102 Y C -1.178 174.571 175.900 -0.252 0.000 1.177 102 Y CA -2.447 55.470 58.100 -0.305 0.000 1.422 102 Y CB -0.505 37.856 38.460 -0.165 0.000 1.271 102 Y HN 0.462 nan 8.280 nan 0.000 0.550 103 P HA 0.121 nan 4.420 nan 0.000 0.277 103 P C -0.244 177.045 177.300 -0.019 0.000 1.271 103 P CA -0.562 62.493 63.100 -0.075 0.000 0.795 103 P CB 0.539 32.201 31.700 -0.063 0.000 1.101 104 T N -1.799 112.751 114.554 -0.007 0.000 2.802 104 T HA 0.347 4.695 4.350 -0.003 0.000 0.305 104 T C 0.135 174.832 174.700 -0.005 0.000 1.053 104 T CA -0.381 61.714 62.100 -0.008 0.000 1.058 104 T CB 0.751 69.612 68.868 -0.011 0.000 0.988 104 T HN 0.621 nan 8.240 nan 0.000 0.539 105 R N 0.004 120.487 120.500 -0.028 0.000 2.629 105 R HA 0.511 4.849 4.340 -0.003 0.000 0.266 105 R C -1.677 174.575 176.300 -0.080 0.000 1.051 105 R CA -0.600 55.474 56.100 -0.043 0.000 0.895 105 R CB 2.014 32.274 30.300 -0.067 0.000 1.246 105 R HN 0.773 nan 8.270 nan 0.000 0.459 106 S N 1.419 117.054 115.700 -0.109 0.000 2.526 106 S HA 0.584 5.052 4.470 -0.003 0.000 0.293 106 S C -1.568 172.921 174.600 -0.186 0.000 1.092 106 S CA -0.574 57.542 58.200 -0.140 0.000 0.980 106 S CB 1.691 64.810 63.200 -0.135 0.000 1.048 106 S HN 0.606 nan 8.310 nan 0.000 0.483 107 C N 4.108 123.301 119.300 -0.179 0.000 2.481 107 C HA 0.876 5.334 4.460 -0.003 0.000 0.324 107 C C -0.877 174.022 174.990 -0.152 0.000 1.170 107 C CA -0.259 58.657 59.018 -0.171 0.000 1.361 107 C CB -0.456 27.183 27.740 -0.168 0.000 1.977 107 C HN 0.834 nan 8.230 nan 0.000 0.459 108 V N 3.825 123.685 119.914 -0.089 0.000 3.049 108 V HA 0.603 4.721 4.120 -0.003 0.000 0.309 108 V C -0.975 175.147 176.094 0.047 0.000 1.148 108 V CA -0.576 61.712 62.300 -0.021 0.000 0.990 108 V CB 1.734 33.578 31.823 0.033 0.000 1.039 108 V HN 0.935 nan 8.190 nan 0.000 0.430 109 Q N 2.196 122.016 119.800 0.033 0.000 2.322 109 Q HA 0.626 4.964 4.340 -0.003 0.000 0.256 109 Q C -0.285 175.754 176.000 0.065 0.000 0.960 109 Q CA -0.536 55.298 55.803 0.053 0.000 0.934 109 Q CB 1.669 30.421 28.738 0.024 0.000 1.200 109 Q HN 1.165 nan 8.270 nan 0.000 0.435 110 V N 0.842 120.808 119.914 0.086 0.000 3.369 110 V HA 0.633 4.751 4.120 -0.003 0.000 0.309 110 V C 0.890 176.999 176.094 0.026 0.000 1.069 110 V CA 0.360 62.693 62.300 0.054 0.000 1.042 110 V CB 0.806 32.654 31.823 0.042 0.000 1.192 110 V HN 0.863 nan 8.190 nan 0.000 0.447 111 A N 0.186 123.010 122.820 0.006 0.000 1.897 111 A HA 0.293 4.612 4.320 -0.003 0.000 0.215 111 A C 1.374 178.958 177.584 -0.000 0.000 1.181 111 A CA 1.315 53.353 52.037 0.001 0.000 0.620 111 A CB -0.195 18.801 19.000 -0.007 0.000 0.821 111 A HN 0.917 nan 8.150 nan 0.000 0.443 112 R N -2.389 118.105 120.500 -0.010 0.000 2.709 112 R HA 0.623 4.961 4.340 -0.003 0.000 0.270 112 R C -2.161 174.123 176.300 -0.027 0.000 1.038 112 R CA -0.605 55.489 56.100 -0.011 0.000 0.872 112 R CB 0.797 31.089 30.300 -0.012 0.000 1.259 112 R HN 0.266 nan 8.270 nan 0.000 0.473 113 L N 1.778 122.990 121.223 -0.019 0.000 2.309 113 L HA 0.631 4.969 4.340 -0.003 0.000 0.261 113 L C -2.242 174.614 176.870 -0.024 0.000 1.021 113 L CA -2.444 52.377 54.840 -0.032 0.000 0.823 113 L CB 2.297 44.351 42.059 -0.008 0.000 1.366 113 L HN 0.521 nan 8.230 nan 0.000 0.423 114 P HA -0.006 nan 4.420 nan 0.000 0.263 114 P C -0.555 176.745 177.300 -0.001 0.000 1.175 114 P CA 0.267 63.358 63.100 -0.016 0.000 0.761 114 P CB 0.223 31.909 31.700 -0.022 0.000 0.794 115 K N 1.833 122.237 120.400 0.006 0.000 3.130 115 K HA -0.280 4.038 4.320 -0.003 0.000 0.282 115 K C -0.063 176.542 176.600 0.009 0.000 1.145 115 K CA 0.866 57.160 56.287 0.011 0.000 0.831 115 K CB -1.609 30.901 32.500 0.017 0.000 1.226 115 K HN 0.626 nan 8.250 nan 0.000 0.478 116 D N -0.947 119.456 120.400 0.006 0.000 2.837 116 D HA -0.166 4.472 4.640 -0.003 0.000 0.230 116 D C 0.401 176.707 176.300 0.011 0.000 1.152 116 D CA 1.465 55.469 54.000 0.007 0.000 0.736 116 D CB -1.354 39.450 40.800 0.007 0.000 1.084 116 D HN 0.398 nan 8.370 nan 0.000 0.429 117 V N -2.267 117.655 119.914 0.013 0.000 3.051 117 V HA 0.166 4.284 4.120 -0.003 0.000 0.306 117 V C 1.512 177.621 176.094 0.025 0.000 1.083 117 V CA -0.113 62.198 62.300 0.018 0.000 1.104 117 V CB 1.276 33.110 31.823 0.019 0.000 1.027 117 V HN -0.046 nan 8.190 nan 0.000 0.483 118 K N 2.042 122.460 120.400 0.029 0.000 2.365 118 K HA 0.360 4.678 4.320 -0.003 0.000 0.197 118 K C 0.193 176.826 176.600 0.056 0.000 1.042 118 K CA 0.831 57.140 56.287 0.038 0.000 0.987 118 K CB -0.039 32.480 32.500 0.032 0.000 0.779 118 K HN 0.792 nan 8.250 nan 0.000 0.484 119 L N -2.685 118.574 121.223 0.059 0.000 2.622 119 L HA 0.523 4.861 4.340 -0.003 0.000 0.258 119 L C -1.879 175.046 176.870 0.091 0.000 0.996 119 L CA -1.032 53.860 54.840 0.088 0.000 0.858 119 L CB 2.260 44.366 42.059 0.079 0.000 1.449 119 L HN -0.203 nan 8.230 nan 0.000 0.411 120 E N 1.927 122.216 120.200 0.149 0.000 2.278 120 E HA 0.628 4.976 4.350 -0.003 0.000 0.272 120 E C -1.934 174.791 176.600 0.209 0.000 0.890 120 E CA -0.661 55.835 56.400 0.161 0.000 0.770 120 E CB 2.484 32.285 29.700 0.168 0.000 1.212 120 E HN 0.726 nan 8.360 nan 0.000 0.415 121 I N 4.378 125.025 120.570 0.127 0.000 2.447 121 I HA 0.248 4.416 4.170 -0.003 0.000 0.287 121 I C -0.459 175.714 176.117 0.093 0.000 1.023 121 I CA -0.735 60.623 61.300 0.096 0.000 1.083 121 I CB 1.788 39.824 38.000 0.061 0.000 1.245 121 I HN 0.523 nan 8.210 nan 0.000 0.434 122 E N 6.112 126.374 120.200 0.103 0.000 2.179 122 E HA 0.831 5.179 4.350 -0.003 0.000 0.275 122 E C -1.148 175.498 176.600 0.076 0.000 0.945 122 E CA -0.913 55.550 56.400 0.105 0.000 0.792 122 E CB 2.392 32.188 29.700 0.159 0.000 1.125 122 E HN 0.579 nan 8.360 nan 0.000 0.397 123 A N 3.692 126.552 122.820 0.066 0.000 2.380 123 A HA 0.717 5.035 4.320 -0.003 0.000 0.315 123 A C -0.773 176.788 177.584 -0.038 0.000 1.101 123 A CA -0.963 51.096 52.037 0.037 0.000 0.771 123 A CB 0.966 19.997 19.000 0.052 0.000 1.287 123 A HN 0.676 nan 8.150 nan 0.000 0.436 124 I N 0.856 121.359 120.570 -0.111 0.000 2.498 124 I HA 0.616 4.784 4.170 -0.003 0.000 0.290 124 I C 0.203 176.210 176.117 -0.184 0.000 1.032 124 I CA -0.453 60.660 61.300 -0.313 0.000 1.073 124 I CB 2.021 39.754 38.000 -0.446 0.000 1.251 124 I HN 0.754 nan 8.210 nan 0.000 0.426 125 A N 5.626 128.334 122.820 -0.185 0.000 2.384 125 A HA 0.922 5.240 4.320 -0.003 0.000 0.312 125 A C -0.784 176.742 177.584 -0.097 0.000 1.113 125 A CA -0.627 51.355 52.037 -0.091 0.000 0.779 125 A CB 1.997 20.971 19.000 -0.044 0.000 1.307 125 A HN 0.581 nan 8.150 nan 0.000 0.436 126 V N -1.025 118.857 119.914 -0.054 0.000 2.680 126 V HA 0.756 4.874 4.120 -0.003 0.000 0.309 126 V C -0.168 175.915 176.094 -0.018 0.000 1.052 126 V CA -0.976 61.302 62.300 -0.037 0.000 0.908 126 V CB 1.548 33.352 31.823 -0.031 0.000 1.001 126 V HN 0.968 nan 8.190 nan 0.000 0.431 127 R N 2.763 123.258 120.500 -0.008 0.000 2.196 127 R HA 0.567 4.905 4.340 -0.003 0.000 0.340 127 R C 0.015 176.314 176.300 -0.002 0.000 1.043 127 R CA 0.031 56.130 56.100 -0.002 0.000 0.883 127 R CB 0.820 31.123 30.300 0.005 0.000 1.078 127 R HN 0.993 nan 8.270 nan 0.000 0.462 128 S N 0.000 115.698 115.700 -0.004 0.000 2.498 128 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 128 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 128 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 128 S HN 0.000 nan 8.310 nan 0.000 0.517