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 2uyj_1_C 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 0.000 176.619 176.600 0.032 0.000 0.988 2 K CA 0.000 56.307 56.287 0.033 0.000 0.838 2 K CB 0.000 32.512 32.500 0.020 0.000 1.064 3 K N 1.698 122.121 120.400 0.039 0.000 2.234 3 K HA 0.403 4.727 4.320 0.007 0.000 0.282 3 K C 0.139 176.764 176.600 0.041 0.000 1.039 3 K CA -0.408 55.900 56.287 0.035 0.000 0.928 3 K CB 0.452 32.972 32.500 0.033 0.000 1.039 3 K HN 0.353 nan 8.250 nan 0.000 0.470 4 I N 4.326 124.916 120.570 0.034 0.000 2.648 4 I HA 0.188 4.363 4.170 0.007 0.000 0.284 4 I C 0.492 176.633 176.117 0.040 0.000 1.153 4 I CA 0.183 61.505 61.300 0.038 0.000 1.426 4 I CB 0.526 38.542 38.000 0.027 0.000 1.381 4 I HN 0.521 nan 8.210 nan 0.000 0.571 5 I N 4.994 125.593 120.570 0.050 0.000 2.377 5 I HA 0.285 4.459 4.170 0.007 0.000 0.293 5 I C -0.119 176.025 176.117 0.045 0.000 0.987 5 I CA -0.261 61.068 61.300 0.047 0.000 1.185 5 I CB 1.735 39.768 38.000 0.056 0.000 1.341 5 I HN 0.416 nan 8.210 nan 0.000 0.455 6 E N 3.341 123.562 120.200 0.035 0.000 2.274 6 E HA 0.507 4.861 4.350 0.007 0.000 0.269 6 E C -1.222 175.394 176.600 0.027 0.000 0.891 6 E CA -0.613 55.804 56.400 0.029 0.000 0.784 6 E CB 2.420 32.131 29.700 0.018 0.000 1.225 6 E HN 0.691 nan 8.360 nan 0.000 0.412 7 T N 2.386 116.958 114.554 0.030 0.000 2.909 7 T HA 0.294 4.648 4.350 0.007 0.000 0.299 7 T C 0.207 174.922 174.700 0.025 0.000 1.073 7 T CA -0.422 61.694 62.100 0.026 0.000 0.999 7 T CB 1.941 70.826 68.868 0.029 0.000 1.098 7 T HN 0.452 nan 8.240 nan 0.000 0.477 8 Q N 1.765 121.577 119.800 0.020 0.000 2.403 8 Q HA 0.168 4.512 4.340 0.007 0.000 0.203 8 Q C 1.603 177.615 176.000 0.021 0.000 0.932 8 Q CA 0.110 55.924 55.803 0.019 0.000 0.945 8 Q CB 0.320 29.067 28.738 0.014 0.000 1.045 8 Q HN 0.427 nan 8.270 nan 0.000 0.511 9 R N -0.031 120.483 120.500 0.023 0.000 2.310 9 R HA 0.227 4.572 4.340 0.007 0.000 0.202 9 R C 0.114 176.430 176.300 0.026 0.000 0.933 9 R CA 0.087 56.202 56.100 0.024 0.000 1.054 9 R CB 0.633 30.948 30.300 0.025 0.000 0.985 9 R HN 0.006 nan 8.270 nan 0.000 0.489 10 A N 1.625 124.463 122.820 0.031 0.000 2.380 10 A HA 0.620 4.944 4.320 0.007 0.000 0.315 10 A C -2.571 175.038 177.584 0.042 0.000 1.101 10 A CA -1.861 50.198 52.037 0.036 0.000 0.771 10 A CB 1.254 20.280 19.000 0.044 0.000 1.287 10 A HN -0.155 nan 8.150 nan 0.000 0.436 11 P HA 0.228 nan 4.420 nan 0.000 0.266 11 P C 0.486 177.824 177.300 0.064 0.000 1.195 11 P CA 0.410 63.541 63.100 0.052 0.000 0.768 11 P CB 0.524 32.259 31.700 0.059 0.000 0.838 12 G N 1.968 110.794 108.800 0.043 0.000 2.544 12 G HA2 0.388 4.352 3.960 0.007 0.000 0.242 12 G HA3 0.388 4.352 3.960 0.007 0.000 0.242 12 G C -0.287 174.626 174.900 0.021 0.000 1.247 12 G CA -0.298 44.817 45.100 0.024 0.000 0.840 12 G HN 0.616 nan 8.290 nan 0.000 0.578 13 A N 1.611 124.404 122.820 -0.046 0.000 2.451 13 A HA 0.364 4.689 4.320 0.007 0.000 0.266 13 A C 1.347 178.795 177.584 -0.226 0.000 1.119 13 A CA -0.462 51.449 52.037 -0.211 0.000 0.786 13 A CB 0.097 18.829 19.000 -0.447 0.000 1.061 13 A HN 0.652 nan 8.150 nan 0.000 0.503 14 I N 2.523 123.010 120.570 -0.138 0.000 2.072 14 I HA -0.114 4.060 4.170 0.007 0.000 0.235 14 I C 1.895 177.924 176.117 -0.147 0.000 1.058 14 I CA 1.875 63.142 61.300 -0.055 0.000 1.320 14 I CB -0.262 37.809 38.000 0.118 0.000 1.047 14 I HN 0.723 nan 8.210 nan 0.000 0.397 15 G N -0.104 108.573 108.800 -0.205 0.000 2.890 15 G HA2 0.351 4.315 3.960 0.007 0.000 0.189 15 G HA3 0.351 4.315 3.960 0.007 0.000 0.189 15 G C -2.399 172.289 174.900 -0.354 0.000 1.342 15 G CA -0.312 44.706 45.100 -0.136 0.000 1.026 15 G HN 0.094 nan 8.290 nan 0.000 0.579 16 P HA 0.281 nan 4.420 nan 0.000 0.219 16 P C -1.720 175.611 177.300 0.052 0.000 1.832 16 P CA -0.119 62.947 63.100 -0.056 0.000 1.014 16 P CB -0.688 31.019 31.700 0.012 0.000 1.939 17 Y N -0.616 119.686 120.300 0.002 0.000 2.592 17 Y HA 0.577 5.131 4.550 0.007 0.000 0.334 17 Y C -0.866 175.040 175.900 0.011 0.000 1.136 17 Y CA -2.019 56.084 58.100 0.006 0.000 1.042 17 Y CB 0.653 39.118 38.460 0.008 0.000 1.325 17 Y HN -0.026 nan 8.280 nan 0.000 0.457 18 V N 0.518 120.534 119.914 0.169 0.000 2.716 18 V HA 0.424 4.549 4.120 0.007 0.000 0.304 18 V C 0.812 177.051 176.094 0.240 0.000 1.053 18 V CA -0.610 61.765 62.300 0.124 0.000 0.984 18 V CB 1.740 33.605 31.823 0.072 0.000 1.021 18 V HN 1.061 nan 8.190 nan 0.000 0.467 19 Q N 2.615 122.523 119.800 0.179 0.000 2.096 19 Q HA 0.185 4.529 4.340 0.007 0.000 0.204 19 Q C 0.972 177.054 176.000 0.137 0.000 0.982 19 Q CA 1.683 57.589 55.803 0.171 0.000 0.850 19 Q CB -0.027 28.780 28.738 0.116 0.000 0.901 19 Q HN 1.055 nan 8.270 nan 0.000 0.422 20 G N -0.752 108.119 108.800 0.117 0.000 2.698 20 G HA2 0.480 4.444 3.960 0.007 0.000 0.293 20 G HA3 0.480 4.444 3.960 0.007 0.000 0.293 20 G C -2.167 172.798 174.900 0.108 0.000 1.437 20 G CA -0.495 44.675 45.100 0.116 0.000 0.852 20 G HN -0.006 nan 8.290 nan 0.000 0.499 21 V N 0.584 120.577 119.914 0.132 0.000 2.656 21 V HA 0.702 4.827 4.120 0.007 0.000 0.307 21 V C -1.576 174.603 176.094 0.141 0.000 1.051 21 V CA -0.821 61.548 62.300 0.116 0.000 0.893 21 V CB 1.994 33.871 31.823 0.091 0.000 0.999 21 V HN 0.757 nan 8.190 nan 0.000 0.426 22 D N 5.091 125.552 120.400 0.102 0.000 2.381 22 D HA 0.366 5.010 4.640 0.007 0.000 0.235 22 D C 0.499 176.853 176.300 0.090 0.000 1.068 22 D CA -0.226 53.830 54.000 0.094 0.000 0.832 22 D CB 1.683 42.521 40.800 0.063 0.000 1.101 22 D HN 0.534 nan 8.370 nan 0.000 0.515 23 L N 2.870 124.161 121.223 0.113 0.000 2.607 23 L HA 0.322 4.667 4.340 0.007 0.000 0.228 23 L C 1.727 178.639 176.870 0.071 0.000 1.123 23 L CA 0.320 55.219 54.840 0.099 0.000 0.890 23 L CB -0.020 42.126 42.059 0.146 0.000 1.103 23 L HN 0.741 nan 8.230 nan 0.000 0.468 24 G N 0.420 109.256 108.800 0.059 0.000 3.642 24 G HA2 -0.358 3.606 3.960 0.007 0.000 0.205 24 G HA3 -0.358 3.606 3.960 0.007 0.000 0.205 24 G C 1.087 176.009 174.900 0.037 0.000 1.526 24 G CA 0.380 45.505 45.100 0.042 0.000 1.097 24 G HN 0.319 nan 8.290 nan 0.000 0.596 25 S N -0.092 115.633 115.700 0.042 0.000 2.478 25 S HA 0.604 5.078 4.470 0.007 0.000 0.222 25 S C 0.845 175.459 174.600 0.022 0.000 1.008 25 S CA 1.410 59.628 58.200 0.030 0.000 0.928 25 S CB 0.403 63.623 63.200 0.033 0.000 0.781 25 S HN 0.764 nan 8.310 nan 0.000 0.518 26 M N 1.515 121.140 119.600 0.042 0.000 2.378 26 M HA 0.517 5.002 4.480 0.007 0.000 0.289 26 M C -2.284 174.042 176.300 0.043 0.000 1.136 26 M CA -0.503 54.804 55.300 0.011 0.000 0.917 26 M CB 2.428 35.061 32.600 0.055 0.000 1.669 26 M HN -0.061 nan 8.290 nan 0.000 0.461 27 V N 4.596 124.481 119.914 -0.048 0.000 2.487 27 V HA 0.550 4.674 4.120 0.007 0.000 0.298 27 V C -1.232 174.812 176.094 -0.083 0.000 1.028 27 V CA -0.459 61.853 62.300 0.022 0.000 0.860 27 V CB 1.801 33.637 31.823 0.022 0.000 0.991 27 V HN 0.665 nan 8.190 nan 0.000 0.427 28 F N 2.591 122.564 119.950 0.038 0.000 2.458 28 F HA 0.614 5.145 4.527 0.006 0.000 0.336 28 F C 0.748 176.575 175.800 0.045 0.000 1.114 28 F CA -0.485 57.540 58.000 0.042 0.000 0.987 28 F CB 2.152 41.176 39.000 0.041 0.000 1.130 28 F HN 0.531 nan 8.300 nan 0.000 0.458 29 T N -0.372 114.298 114.554 0.192 0.000 2.929 29 T HA 0.519 4.874 4.350 0.007 0.000 0.284 29 T C 0.243 175.030 174.700 0.144 0.000 1.014 29 T CA -0.812 61.373 62.100 0.141 0.000 1.051 29 T CB 1.281 70.201 68.868 0.086 0.000 1.028 29 T HN 0.449 nan 8.240 nan 0.000 0.485 30 S N 0.888 116.651 115.700 0.105 0.000 2.572 30 S HA 0.402 4.876 4.470 0.007 0.000 0.267 30 S C 1.131 175.750 174.600 0.031 0.000 1.361 30 S CA -0.089 58.133 58.200 0.037 0.000 1.009 30 S CB -0.084 63.097 63.200 -0.031 0.000 0.888 30 S HN 1.100 nan 8.310 nan 0.000 0.553 31 G N 2.023 110.823 108.800 0.001 0.000 2.298 31 G HA2 0.182 4.146 3.960 0.007 0.000 0.263 31 G HA3 0.182 4.146 3.960 0.007 0.000 0.263 31 G C -0.312 174.585 174.900 -0.005 0.000 1.229 31 G CA -0.330 44.793 45.100 0.039 0.000 0.976 31 G HN 0.464 nan 8.290 nan 0.000 0.459 32 Q N 0.955 120.774 119.800 0.032 0.000 2.241 32 Q HA 0.461 4.805 4.340 0.007 0.000 0.254 32 Q C 0.514 176.528 176.000 0.023 0.000 0.917 32 Q CA -0.371 55.443 55.803 0.017 0.000 0.919 32 Q CB 2.137 30.882 28.738 0.011 0.000 1.237 32 Q HN 0.730 nan 8.270 nan 0.000 0.434 33 I N -1.026 119.553 120.570 0.015 0.000 2.797 33 I HA 0.548 4.722 4.170 0.007 0.000 0.307 33 I C -2.163 173.962 176.117 0.014 0.000 1.033 33 I CA -2.880 58.431 61.300 0.018 0.000 1.071 33 I CB 2.367 40.375 38.000 0.013 0.000 1.255 33 I HN 0.246 nan 8.210 nan 0.000 0.445 34 P HA 0.113 nan 4.420 nan 0.000 0.232 34 P C -0.156 177.152 177.300 0.013 0.000 1.738 34 P CA 0.194 63.299 63.100 0.008 0.000 0.948 34 P CB -0.043 31.662 31.700 0.009 0.000 1.943 38 Q N 0.941 120.750 119.800 0.016 0.000 2.107 38 Q HA 0.095 4.439 4.340 0.007 0.000 0.195 38 Q C 1.969 177.976 176.000 0.012 0.000 0.964 38 Q CA 2.325 58.136 55.803 0.013 0.000 0.833 38 Q CB -1.358 27.387 28.738 0.012 0.000 0.910 38 Q HN 0.564 nan 8.270 nan 0.000 0.465 39 T N -4.663 109.898 114.554 0.012 0.000 3.057 39 T HA 0.390 4.745 4.350 0.007 0.000 0.254 39 T C 1.793 176.501 174.700 0.012 0.000 1.094 39 T CA 1.191 63.298 62.100 0.011 0.000 1.088 39 T CB 0.186 69.060 68.868 0.011 0.000 0.934 39 T HN 1.641 nan 8.240 nan 0.000 0.497 40 G N 1.250 110.059 108.800 0.015 0.000 2.166 40 G HA2 -0.260 3.704 3.960 0.007 0.000 0.260 40 G HA3 -0.260 3.704 3.960 0.007 0.000 0.260 40 G C -0.201 174.709 174.900 0.016 0.000 0.986 40 G CA 0.396 45.506 45.100 0.017 0.000 0.683 40 G HN 0.673 nan 8.290 nan 0.000 0.527 41 E N -0.777 119.432 120.200 0.014 0.000 2.283 41 E HA 0.609 4.963 4.350 0.007 0.000 0.271 41 E C 0.270 176.879 176.600 0.014 0.000 1.031 41 E CA -0.704 55.704 56.400 0.013 0.000 0.868 41 E CB 1.117 30.824 29.700 0.011 0.000 1.094 41 E HN 0.328 nan 8.360 nan 0.000 0.401 42 I N 3.963 124.541 120.570 0.013 0.000 2.355 42 I HA 0.258 4.432 4.170 0.007 0.000 0.288 42 I C -2.048 174.076 176.117 0.012 0.000 0.999 42 I CA -2.192 59.116 61.300 0.013 0.000 1.163 42 I CB 1.086 39.094 38.000 0.014 0.000 1.316 42 I HN 0.272 nan 8.210 nan 0.000 0.454 43 P HA 0.172 nan 4.420 nan 0.000 0.272 43 P C 0.268 177.575 177.300 0.012 0.000 1.223 43 P CA -0.335 62.772 63.100 0.011 0.000 0.784 43 P CB 1.172 32.879 31.700 0.011 0.000 0.923 44 A N 1.270 124.097 122.820 0.011 0.000 2.030 44 A HA 0.015 4.339 4.320 0.007 0.000 0.215 44 A C 0.813 178.405 177.584 0.013 0.000 1.164 44 A CA 0.673 52.717 52.037 0.012 0.000 0.697 44 A CB -0.751 18.256 19.000 0.011 0.000 0.827 44 A HN 0.640 nan 8.150 nan 0.000 0.457 45 D N -1.328 119.079 120.400 0.013 0.000 2.304 45 D HA 0.305 4.949 4.640 0.007 0.000 0.250 45 D C 1.089 177.398 176.300 0.015 0.000 1.107 45 D CA 0.069 54.077 54.000 0.014 0.000 0.885 45 D CB 1.449 42.256 40.800 0.013 0.000 1.192 45 D HN -0.107 nan 8.370 nan 0.000 0.436 46 V N 3.799 123.723 119.914 0.018 0.000 2.392 46 V HA -0.265 3.859 4.120 0.007 0.000 0.249 46 V C 2.131 178.235 176.094 0.017 0.000 1.059 46 V CA 2.557 64.869 62.300 0.020 0.000 1.051 46 V CB -0.626 31.212 31.823 0.026 0.000 0.658 46 V HN 0.819 nan 8.190 nan 0.000 0.455 47 Q N -1.224 118.585 119.800 0.015 0.000 2.170 47 Q HA -0.242 4.103 4.340 0.007 0.000 0.203 47 Q C 1.601 177.610 176.000 0.014 0.000 0.976 47 Q CA 2.171 57.983 55.803 0.014 0.000 0.858 47 Q CB -0.400 28.347 28.738 0.015 0.000 0.907 47 Q HN 0.610 nan 8.270 nan 0.000 0.433 48 D N 0.705 121.112 120.400 0.013 0.000 2.183 48 D HA -0.086 4.558 4.640 0.007 0.000 0.205 48 D C 2.006 178.309 176.300 0.005 0.000 0.962 48 D CA 0.787 54.794 54.000 0.010 0.000 0.849 48 D CB -0.060 40.747 40.800 0.011 0.000 0.978 48 D HN 0.427 nan 8.370 nan 0.000 0.488 49 Q N 0.665 120.470 119.800 0.008 0.000 2.096 49 Q HA -0.123 4.221 4.340 0.007 0.000 0.204 49 Q C 2.218 178.216 176.000 -0.004 0.000 0.982 49 Q CA 1.435 57.241 55.803 0.006 0.000 0.850 49 Q CB -0.100 28.647 28.738 0.015 0.000 0.901 49 Q HN 0.186 nan 8.270 nan 0.000 0.422 50 A N 1.193 124.012 122.820 -0.001 0.000 1.877 50 A HA -0.230 4.094 4.320 0.007 0.000 0.216 50 A C 2.077 179.622 177.584 -0.064 0.000 1.186 50 A CA 1.694 53.724 52.037 -0.012 0.000 0.620 50 A CB -0.493 18.514 19.000 0.012 0.000 0.822 50 A HN 0.154 nan 8.150 nan 0.000 0.443 51 R N -0.553 119.920 120.500 -0.044 0.000 2.091 51 R HA -0.128 4.217 4.340 0.007 0.000 0.238 51 R C 1.914 178.162 176.300 -0.087 0.000 1.136 51 R CA 1.841 57.906 56.100 -0.059 0.000 0.959 51 R CB -0.819 29.485 30.300 0.008 0.000 0.856 51 R HN 0.453 nan 8.270 nan 0.000 0.437 52 L N -0.075 121.118 121.223 -0.050 0.000 2.072 52 L HA -0.028 4.316 4.340 0.007 0.000 0.205 52 L C 1.923 178.754 176.870 -0.066 0.000 1.079 52 L CA 1.868 56.683 54.840 -0.040 0.000 0.752 52 L CB -0.661 41.391 42.059 -0.012 0.000 0.906 52 L HN 0.168 nan 8.230 nan 0.000 0.436 53 S N -0.144 115.514 115.700 -0.070 0.000 2.353 53 S HA -0.217 4.258 4.470 0.007 0.000 0.222 53 S C 1.944 176.445 174.600 -0.164 0.000 1.035 53 S CA 1.838 59.992 58.200 -0.076 0.000 1.025 53 S CB -0.651 62.525 63.200 -0.040 0.000 0.902 53 S HN 0.437 nan 8.310 nan 0.000 0.440 54 L N 1.649 122.687 121.223 -0.308 0.000 1.978 54 L HA -0.209 4.135 4.340 0.007 0.000 0.218 54 L C 2.787 179.343 176.870 -0.522 0.000 1.075 54 L CA 1.400 55.834 54.840 -0.677 0.000 0.767 54 L CB -0.705 40.618 42.059 -1.227 0.000 0.890 54 L HN 0.251 nan 8.230 nan 0.000 0.434 55 E N 0.020 120.060 120.200 -0.266 0.000 2.130 55 E HA -0.218 4.137 4.350 0.007 0.000 0.196 55 E C 1.942 178.522 176.600 -0.033 0.000 0.998 55 E CA 1.221 57.597 56.400 -0.040 0.000 0.806 55 E CB -0.544 29.166 29.700 0.016 0.000 0.738 55 E HN 0.517 nan 8.360 nan 0.000 0.459 56 N N 0.339 119.006 118.700 -0.055 0.000 2.188 56 N HA -0.094 4.651 4.740 0.007 0.000 0.184 56 N C 2.031 177.532 175.510 -0.016 0.000 1.018 56 N CA 0.631 53.670 53.050 -0.018 0.000 0.858 56 N CB -0.307 38.174 38.487 -0.009 0.000 0.989 56 N HN 0.007 nan 8.380 nan 0.000 0.426 57 V N 1.628 121.511 119.914 -0.053 0.000 2.261 57 V HA -0.219 3.906 4.120 0.007 0.000 0.246 57 V C 2.474 178.562 176.094 -0.010 0.000 1.047 57 V CA 1.526 63.806 62.300 -0.034 0.000 1.015 57 V CB -0.470 31.310 31.823 -0.071 0.000 0.642 57 V HN 0.327 nan 8.190 nan 0.000 0.446 58 K N 0.276 120.670 120.400 -0.009 0.000 2.044 58 K HA -0.262 4.063 4.320 0.007 0.000 0.210 58 K C 2.211 178.826 176.600 0.025 0.000 1.049 58 K CA 1.867 58.176 56.287 0.035 0.000 0.927 58 K CB -0.451 32.119 32.500 0.116 0.000 0.713 58 K HN 0.417 nan 8.250 nan 0.000 0.443 59 A N 1.101 123.938 122.820 0.027 0.000 1.917 59 A HA -0.199 4.126 4.320 0.007 0.000 0.219 59 A C 2.099 179.700 177.584 0.028 0.000 1.182 59 A CA 1.951 54.005 52.037 0.028 0.000 0.633 59 A CB -0.626 18.391 19.000 0.028 0.000 0.819 59 A HN 0.402 nan 8.150 nan 0.000 0.448 60 I N -0.934 119.654 120.570 0.031 0.000 2.353 60 I HA -0.152 4.023 4.170 0.007 0.000 0.248 60 I C 2.283 178.421 176.117 0.034 0.000 1.119 60 I CA 0.751 62.074 61.300 0.039 0.000 1.417 60 I CB -0.177 37.854 38.000 0.050 0.000 1.078 60 I HN 0.147 nan 8.210 nan 0.000 0.421 61 V N 0.198 120.127 119.914 0.026 0.000 2.307 61 V HA -0.202 3.923 4.120 0.007 0.000 0.245 61 V C 2.427 178.530 176.094 0.015 0.000 1.045 61 V CA 1.463 63.774 62.300 0.020 0.000 1.024 61 V CB -0.316 31.516 31.823 0.014 0.000 0.651 61 V HN 0.221 nan 8.190 nan 0.000 0.449 62 V N 0.562 120.484 119.914 0.013 0.000 2.407 62 V HA -0.244 3.881 4.120 0.007 0.000 0.248 62 V C 2.688 178.792 176.094 0.017 0.000 1.055 62 V CA 1.891 64.198 62.300 0.012 0.000 1.049 62 V CB -1.202 30.628 31.823 0.013 0.000 0.662 62 V HN 0.557 nan 8.190 nan 0.000 0.455 63 A N -0.095 122.738 122.820 0.021 0.000 2.070 63 A HA -0.008 4.316 4.320 0.007 0.000 0.220 63 A C 2.208 179.807 177.584 0.024 0.000 1.159 63 A CA 1.709 53.759 52.037 0.023 0.000 0.656 63 A CB -0.473 18.544 19.000 0.027 0.000 0.800 63 A HN 0.598 nan 8.150 nan 0.000 0.453 64 A N -1.950 120.885 122.820 0.025 0.000 2.251 64 A HA 0.425 4.750 4.320 0.007 0.000 0.209 64 A C 1.729 179.325 177.584 0.020 0.000 1.187 64 A CA 1.123 53.176 52.037 0.026 0.000 0.823 64 A CB -0.728 18.290 19.000 0.031 0.000 0.846 64 A HN 1.824 nan 8.150 nan 0.000 0.486 65 G N -1.440 107.369 108.800 0.016 0.000 2.132 65 G HA2 -0.188 3.776 3.960 0.007 0.000 0.234 65 G HA3 -0.188 3.776 3.960 0.007 0.000 0.234 65 G C 0.015 174.920 174.900 0.009 0.000 0.989 65 G CA 0.443 45.550 45.100 0.012 0.000 0.676 65 G HN 0.425 nan 8.290 nan 0.000 0.522 66 L N 0.201 121.428 121.223 0.008 0.000 2.271 66 L HA 0.839 5.183 4.340 0.007 0.000 0.265 66 L C 0.922 177.791 176.870 -0.001 0.000 1.013 66 L CA -0.462 54.381 54.840 0.004 0.000 0.820 66 L CB 1.979 44.040 42.059 0.004 0.000 1.352 66 L HN 0.372 nan 8.230 nan 0.000 0.443 67 S N -1.334 114.363 115.700 -0.006 0.000 2.726 67 S HA 0.394 4.869 4.470 0.007 0.000 0.308 67 S C 0.731 175.311 174.600 -0.035 0.000 1.115 67 S CA -0.805 57.383 58.200 -0.020 0.000 0.965 67 S CB 1.583 64.775 63.200 -0.013 0.000 1.145 67 S HN 0.245 nan 8.310 nan 0.000 0.532 68 V N 1.340 121.189 119.914 -0.108 0.000 2.324 68 V HA -0.111 4.013 4.120 0.007 0.000 0.250 68 V C 2.647 178.760 176.094 0.032 0.000 1.060 68 V CA 2.486 64.687 62.300 -0.164 0.000 1.042 68 V CB -1.596 29.835 31.823 -0.653 0.000 0.650 68 V HN 1.074 nan 8.190 nan 0.000 0.450 69 G N -0.881 107.932 108.800 0.021 0.000 2.586 69 G HA2 -0.187 3.777 3.960 0.007 0.000 0.215 69 G HA3 -0.187 3.777 3.960 0.007 0.000 0.215 69 G C 1.010 175.937 174.900 0.045 0.000 1.128 69 G CA 0.862 45.996 45.100 0.057 0.000 0.774 69 G HN 0.545 nan 8.290 nan 0.000 0.543 70 D N -0.187 120.235 120.400 0.037 0.000 2.407 70 D HA 0.122 4.766 4.640 0.007 0.000 0.208 70 D C 0.881 177.193 176.300 0.020 0.000 1.083 70 D CA -0.273 53.737 54.000 0.017 0.000 0.844 70 D CB 0.650 41.453 40.800 0.005 0.000 0.967 70 D HN 0.271 nan 8.370 nan 0.000 0.506 71 I N 2.095 122.704 120.570 0.064 0.000 2.587 71 I HA -0.042 4.133 4.170 0.007 0.000 0.284 71 I C 1.465 177.605 176.117 0.038 0.000 1.134 71 I CA 0.034 61.380 61.300 0.076 0.000 1.410 71 I CB 0.688 38.805 38.000 0.195 0.000 1.392 71 I HN -0.100 nan 8.210 nan 0.000 0.545 72 I N 2.830 123.394 120.570 -0.009 0.000 4.187 72 I HA 0.364 4.538 4.170 0.007 0.000 0.326 72 I C 0.280 176.378 176.117 -0.032 0.000 1.302 72 I CA 0.196 61.479 61.300 -0.028 0.000 1.196 72 I CB 0.180 38.156 38.000 -0.040 0.000 1.095 72 I HN 0.348 nan 8.210 nan 0.000 0.411 73 K N 1.343 121.726 120.400 -0.029 0.000 2.565 73 K HA 0.698 5.023 4.320 0.007 0.000 0.251 73 K C -1.547 175.057 176.600 0.007 0.000 0.956 73 K CA -0.462 55.813 56.287 -0.021 0.000 0.809 73 K CB 1.573 34.050 32.500 -0.038 0.000 1.267 73 K HN 0.194 nan 8.250 nan 0.000 0.438 74 M N 2.101 121.720 119.600 0.031 0.000 2.591 74 M HA 0.483 4.967 4.480 0.007 0.000 0.306 74 M C -0.761 175.519 176.300 -0.033 0.000 1.190 74 M CA -0.954 54.377 55.300 0.051 0.000 0.889 74 M CB 2.594 35.305 32.600 0.184 0.000 1.728 74 M HN 0.574 nan 8.290 nan 0.000 0.458 75 T N 1.557 116.046 114.554 -0.108 0.000 2.792 75 T HA 0.532 4.886 4.350 0.007 0.000 0.280 75 T C -0.574 173.879 174.700 -0.412 0.000 0.990 75 T CA -0.614 61.279 62.100 -0.346 0.000 0.960 75 T CB 1.555 70.070 68.868 -0.589 0.000 0.939 75 T HN 0.399 nan 8.240 nan 0.000 0.439 76 V N 4.434 124.125 119.914 -0.371 0.000 2.311 76 V HA 0.419 4.544 4.120 0.007 0.000 0.275 76 V C -0.732 175.206 176.094 -0.260 0.000 1.022 76 V CA -0.843 61.328 62.300 -0.215 0.000 0.830 76 V CB -0.327 31.455 31.823 -0.068 0.000 1.012 76 V HN 0.752 nan 8.190 nan 0.000 0.452 77 F N 6.022 125.994 119.950 0.036 0.000 2.411 77 F HA 0.665 5.195 4.527 0.005 0.000 0.350 77 F C 0.399 176.216 175.800 0.027 0.000 1.114 77 F CA -0.657 57.356 58.000 0.022 0.000 1.135 77 F CB 0.998 40.004 39.000 0.010 0.000 1.120 77 F HN 0.456 nan 8.300 nan 0.000 0.495 78 I N -0.823 119.863 120.570 0.193 0.000 2.892 78 I HA 0.567 4.742 4.170 0.007 0.000 0.306 78 I C 0.503 176.676 176.117 0.094 0.000 1.078 78 I CA -0.753 60.624 61.300 0.127 0.000 1.032 78 I CB 2.498 40.568 38.000 0.118 0.000 1.229 78 I HN 0.560 nan 8.210 nan 0.000 0.435 79 T N -2.009 112.587 114.554 0.070 0.000 3.044 79 T HA 0.198 4.553 4.350 0.007 0.000 0.250 79 T C 0.133 174.853 174.700 0.035 0.000 1.081 79 T CA 0.313 62.441 62.100 0.045 0.000 1.040 79 T CB -0.217 68.672 68.868 0.035 0.000 0.962 79 T HN 0.704 nan 8.240 nan 0.000 0.506 80 D N 0.061 120.487 120.400 0.043 0.000 2.613 80 D HA 0.268 4.913 4.640 0.007 0.000 0.230 80 D C 0.683 177.012 176.300 0.048 0.000 1.365 80 D CA -0.550 53.471 54.000 0.035 0.000 0.976 80 D CB 1.167 41.988 40.800 0.035 0.000 1.415 80 D HN 0.004 nan 8.370 nan 0.000 0.589 81 L N 2.693 123.927 121.223 0.019 0.000 2.261 81 L HA -0.145 4.199 4.340 0.007 0.000 0.216 81 L C 1.483 178.396 176.870 0.071 0.000 1.114 81 L CA 0.681 55.528 54.840 0.012 0.000 0.777 81 L CB -0.085 41.925 42.059 -0.081 0.000 0.910 81 L HN 0.373 nan 8.230 nan 0.000 0.440 82 N N 0.026 118.757 118.700 0.052 0.000 2.364 82 N HA -0.166 4.579 4.740 0.007 0.000 0.183 82 N C 1.086 176.644 175.510 0.080 0.000 1.022 82 N CA 1.047 54.133 53.050 0.059 0.000 0.883 82 N CB -0.221 38.288 38.487 0.036 0.000 0.965 82 N HN 0.324 nan 8.380 nan 0.000 0.438 83 D N -0.640 119.816 120.400 0.092 0.000 2.349 83 D HA -0.026 4.618 4.640 0.007 0.000 0.224 83 D C 1.388 177.756 176.300 0.114 0.000 1.029 83 D CA -0.068 53.983 54.000 0.085 0.000 0.879 83 D CB -0.185 40.659 40.800 0.073 0.000 0.906 83 D HN 0.178 nan 8.370 nan 0.000 0.528 84 F N 2.116 122.056 119.950 -0.016 0.000 2.084 84 F HA -0.072 4.457 4.527 0.003 0.000 0.296 84 F C 2.237 178.016 175.800 -0.034 0.000 1.111 84 F CA 1.281 59.262 58.000 -0.032 0.000 1.224 84 F CB -0.289 38.687 39.000 -0.040 0.000 0.991 84 F HN -0.035 nan 8.300 nan 0.000 0.471 85 A N -0.594 122.196 122.820 -0.051 0.000 1.940 85 A HA -0.176 4.148 4.320 0.007 0.000 0.219 85 A C 2.175 179.682 177.584 -0.129 0.000 1.176 85 A CA 2.312 54.265 52.037 -0.141 0.000 0.631 85 A CB -1.422 17.567 19.000 -0.018 0.000 0.814 85 A HN 0.459 nan 8.150 nan 0.000 0.446 86 T N 0.288 114.805 114.554 -0.063 0.000 2.737 86 T HA -0.081 4.273 4.350 0.007 0.000 0.265 86 T C 1.813 176.480 174.700 -0.056 0.000 1.038 86 T CA 1.508 63.584 62.100 -0.040 0.000 1.144 86 T CB -0.406 68.459 68.868 -0.005 0.000 0.866 86 T HN 0.430 nan 8.240 nan 0.000 0.434 87 I N 1.582 122.108 120.570 -0.074 0.000 2.163 87 I HA -0.216 3.958 4.170 0.007 0.000 0.243 87 I C 2.517 178.564 176.117 -0.116 0.000 1.085 87 I CA 0.988 62.248 61.300 -0.067 0.000 1.347 87 I CB -0.441 37.529 38.000 -0.050 0.000 1.044 87 I HN 0.146 nan 8.210 nan 0.000 0.408 88 N N 0.940 119.450 118.700 -0.316 0.000 2.094 88 N HA -0.236 4.508 4.740 0.007 0.000 0.191 88 N C 1.980 177.413 175.510 -0.127 0.000 1.023 88 N CA 2.039 54.882 53.050 -0.344 0.000 0.857 88 N CB -0.464 37.676 38.487 -0.577 0.000 1.013 88 N HN 0.558 nan 8.380 nan 0.000 0.426 89 E N 0.459 120.608 120.200 -0.086 0.000 2.072 89 E HA -0.048 4.307 4.350 0.007 0.000 0.191 89 E C 2.311 178.944 176.600 0.054 0.000 0.985 89 E CA 1.390 57.781 56.400 -0.015 0.000 0.801 89 E CB -0.947 28.743 29.700 -0.018 0.000 0.750 89 E HN 0.166 nan 8.360 nan 0.000 0.452 90 V N -0.376 119.574 119.914 0.060 0.000 2.407 90 V HA -0.203 3.921 4.120 0.007 0.000 0.248 90 V C 2.437 178.645 176.094 0.191 0.000 1.055 90 V CA 1.849 64.209 62.300 0.101 0.000 1.049 90 V CB -0.632 31.228 31.823 0.062 0.000 0.662 90 V HN 0.717 nan 8.190 nan 0.000 0.455 91 Y N 1.059 121.389 120.300 0.049 0.000 2.200 91 Y HA -0.162 4.391 4.550 0.005 0.000 0.290 91 Y C 2.606 178.691 175.900 0.309 0.000 1.137 91 Y CA 1.980 60.167 58.100 0.146 0.000 1.163 91 Y CB -0.250 38.235 38.460 0.041 0.000 0.988 91 Y HN 0.094 nan 8.280 nan 0.000 0.518 92 K N -0.343 120.288 120.400 0.385 0.000 2.009 92 K HA -0.262 4.062 4.320 0.007 0.000 0.210 92 K C 2.181 178.976 176.600 0.326 0.000 1.049 92 K CA 2.154 58.599 56.287 0.263 0.000 0.929 92 K CB -0.210 32.318 32.500 0.047 0.000 0.714 92 K HN 0.306 nan 8.250 nan 0.000 0.440 93 Q N -0.183 119.752 119.800 0.224 0.000 2.096 93 Q HA -0.197 4.148 4.340 0.007 0.000 0.204 93 Q C 1.868 177.980 176.000 0.188 0.000 0.982 93 Q CA 1.884 57.792 55.803 0.175 0.000 0.850 93 Q CB -0.843 27.967 28.738 0.121 0.000 0.901 93 Q HN 0.585 nan 8.270 nan 0.000 0.422 94 F N 0.310 120.293 119.950 0.054 0.000 2.065 94 F HA -0.202 4.332 4.527 0.011 0.000 0.298 94 F C 1.788 177.532 175.800 -0.092 0.000 1.112 94 F CA 1.714 59.681 58.000 -0.056 0.000 1.212 94 F CB -0.310 38.557 39.000 -0.222 0.000 0.975 94 F HN 0.183 nan 8.300 nan 0.000 0.476 95 F N 0.962 121.009 119.950 0.162 0.000 2.146 95 F HA -0.178 4.352 4.527 0.006 0.000 0.298 95 F C 2.341 178.181 175.800 0.067 0.000 1.096 95 F CA 1.666 59.724 58.000 0.097 0.000 1.275 95 F CB -0.958 38.232 39.000 0.316 0.000 1.008 95 F HN -0.046 nan 8.300 nan 0.000 0.480 96 D N 0.261 120.833 120.400 0.288 0.000 2.123 96 D HA -0.180 4.464 4.640 0.007 0.000 0.196 96 D C 2.001 178.308 176.300 0.011 0.000 0.992 96 D CA 1.391 55.474 54.000 0.138 0.000 0.833 96 D CB -0.491 40.407 40.800 0.162 0.000 0.954 96 D HN 0.398 nan 8.370 nan 0.000 0.455 97 E N -0.634 119.533 120.200 -0.054 0.000 2.204 97 E HA -0.134 4.221 4.350 0.007 0.000 0.194 97 E C 1.027 177.405 176.600 -0.371 0.000 0.989 97 E CA 0.679 56.950 56.400 -0.215 0.000 0.824 97 E CB -0.054 29.469 29.700 -0.295 0.000 0.756 97 E HN 0.489 nan 8.360 nan 0.000 0.477 98 H N 0.165 119.075 119.070 -0.266 0.000 2.517 98 H HA 0.153 4.713 4.556 0.007 0.000 0.282 98 H C -0.389 174.853 175.328 -0.144 0.000 1.023 98 H CA -0.062 55.833 56.048 -0.255 0.000 1.169 98 H CB 0.149 29.661 29.762 -0.417 0.000 1.454 98 H HN 0.017 nan 8.280 nan 0.000 0.556 99 Q N 0.075 119.857 119.800 -0.030 0.000 2.417 99 Q HA -0.196 4.148 4.340 0.007 0.000 0.350 99 Q C -0.655 175.342 176.000 -0.007 0.000 1.364 99 Q CA 0.414 56.204 55.803 -0.022 0.000 1.024 99 Q CB -1.146 27.570 28.738 -0.037 0.000 1.235 99 Q HN 0.551 nan 8.270 nan 0.000 0.388 100 A N 0.707 123.545 122.820 0.029 0.000 2.343 100 A HA 0.655 4.980 4.320 0.007 0.000 0.316 100 A C 0.429 177.996 177.584 -0.028 0.000 1.104 100 A CA -0.164 51.910 52.037 0.061 0.000 0.768 100 A CB 1.035 20.151 19.000 0.192 0.000 1.213 100 A HN 0.375 nan 8.150 nan 0.000 0.456 101 T N 0.239 114.715 114.554 -0.131 0.000 2.937 101 T HA 0.315 4.669 4.350 0.007 0.000 0.316 101 T C -0.109 174.392 174.700 -0.332 0.000 1.079 101 T CA 0.244 62.153 62.100 -0.318 0.000 1.131 101 T CB -0.263 68.490 68.868 -0.193 0.000 1.000 101 T HN 0.341 nan 8.240 nan 0.000 0.549 102 Y N 2.385 122.602 120.300 -0.139 0.000 2.526 102 Y HA 0.347 4.902 4.550 0.009 0.000 0.330 102 Y C -1.566 174.152 175.900 -0.303 0.000 1.156 102 Y CA -2.283 55.602 58.100 -0.357 0.000 1.419 102 Y CB -0.888 37.459 38.460 -0.187 0.000 1.250 102 Y HN 0.549 nan 8.280 nan 0.000 0.540 103 P HA 0.074 nan 4.420 nan 0.000 0.272 103 P C -0.107 177.167 177.300 -0.044 0.000 1.254 103 P CA -0.512 62.515 63.100 -0.122 0.000 0.795 103 P CB 0.289 31.922 31.700 -0.111 0.000 1.022 104 T N -1.667 112.870 114.554 -0.028 0.000 2.813 104 T HA 0.453 4.807 4.350 0.007 0.000 0.297 104 T C -0.051 174.635 174.700 -0.023 0.000 1.036 104 T CA -0.537 61.550 62.100 -0.022 0.000 1.044 104 T CB 0.721 69.578 68.868 -0.020 0.000 0.993 104 T HN 0.495 nan 8.240 nan 0.000 0.535 105 R N 0.221 120.697 120.500 -0.040 0.000 2.561 105 R HA 0.474 4.819 4.340 0.007 0.000 0.266 105 R C -1.497 174.755 176.300 -0.079 0.000 1.091 105 R CA -0.487 55.575 56.100 -0.063 0.000 0.927 105 R CB 1.971 32.204 30.300 -0.113 0.000 1.240 105 R HN 0.809 nan 8.270 nan 0.000 0.449 106 S N 1.562 117.200 115.700 -0.103 0.000 2.578 106 S HA 0.619 5.094 4.470 0.007 0.000 0.301 106 S C -1.358 173.145 174.600 -0.163 0.000 1.091 106 S CA -0.599 57.531 58.200 -0.118 0.000 1.032 106 S CB 1.768 64.898 63.200 -0.118 0.000 1.064 106 S HN 0.627 nan 8.310 nan 0.000 0.508 107 C N 3.274 122.499 119.300 -0.125 0.000 2.599 107 C HA 0.780 5.244 4.460 0.007 0.000 0.354 107 C C -1.016 173.917 174.990 -0.094 0.000 1.092 107 C CA -0.353 58.604 59.018 -0.102 0.000 1.280 107 C CB -0.578 27.181 27.740 0.032 0.000 1.829 107 C HN 0.829 nan 8.230 nan 0.000 0.454 108 V N 4.058 123.935 119.914 -0.062 0.000 2.789 108 V HA 0.599 4.724 4.120 0.007 0.000 0.311 108 V C -0.716 175.405 176.094 0.045 0.000 1.073 108 V CA -0.507 61.790 62.300 -0.005 0.000 0.921 108 V CB 1.755 33.616 31.823 0.063 0.000 1.009 108 V HN 0.952 nan 8.190 nan 0.000 0.426 109 Q N 2.600 122.406 119.800 0.009 0.000 2.314 109 Q HA 0.586 4.930 4.340 0.007 0.000 0.257 109 Q C -0.265 175.765 176.000 0.050 0.000 0.975 109 Q CA -0.475 55.346 55.803 0.029 0.000 0.933 109 Q CB 1.566 30.296 28.738 -0.013 0.000 1.195 109 Q HN 1.124 nan 8.270 nan 0.000 0.426 110 V N 0.785 120.743 119.914 0.074 0.000 3.234 110 V HA 0.656 4.780 4.120 0.007 0.000 0.317 110 V C 0.871 176.976 176.094 0.018 0.000 1.081 110 V CA 0.235 62.561 62.300 0.044 0.000 1.037 110 V CB 0.894 32.735 31.823 0.030 0.000 1.148 110 V HN 0.871 nan 8.190 nan 0.000 0.453 111 A N 0.543 123.363 122.820 0.000 0.000 1.873 111 A HA 0.220 4.544 4.320 0.007 0.000 0.215 111 A C 1.412 178.993 177.584 -0.004 0.000 1.186 111 A CA 1.427 53.462 52.037 -0.004 0.000 0.616 111 A CB -0.204 18.790 19.000 -0.010 0.000 0.823 111 A HN 0.909 nan 8.150 nan 0.000 0.442 112 R N -1.968 118.524 120.500 -0.013 0.000 2.663 112 R HA 0.634 4.979 4.340 0.007 0.000 0.267 112 R C -2.119 174.164 176.300 -0.029 0.000 1.038 112 R CA -0.637 55.455 56.100 -0.014 0.000 0.886 112 R CB 1.014 31.305 30.300 -0.015 0.000 1.249 112 R HN 0.284 nan 8.270 nan 0.000 0.463 113 L N 2.335 123.546 121.223 -0.020 0.000 2.341 113 L HA 0.597 4.941 4.340 0.007 0.000 0.267 113 L C -2.199 174.655 176.870 -0.027 0.000 1.009 113 L CA -2.432 52.389 54.840 -0.033 0.000 0.819 113 L CB 2.077 44.131 42.059 -0.008 0.000 1.323 113 L HN 0.505 nan 8.230 nan 0.000 0.425 114 P HA -0.051 nan 4.420 nan 0.000 0.263 114 P C -0.429 176.868 177.300 -0.005 0.000 1.168 114 P CA 0.344 63.430 63.100 -0.022 0.000 0.759 114 P CB 0.198 31.879 31.700 -0.032 0.000 0.782 115 K N 2.026 122.427 120.400 0.002 0.000 3.048 115 K HA -0.298 4.026 4.320 0.007 0.000 0.274 115 K C 0.009 176.613 176.600 0.007 0.000 1.098 115 K CA 0.977 57.269 56.287 0.008 0.000 0.807 115 K CB -1.587 30.921 32.500 0.013 0.000 1.217 115 K HN 0.615 nan 8.250 nan 0.000 0.477 116 D N -1.443 118.959 120.400 0.004 0.000 3.012 116 D HA -0.168 4.477 4.640 0.007 0.000 0.222 116 D C 0.527 176.834 176.300 0.012 0.000 1.167 116 D CA 1.420 55.424 54.000 0.006 0.000 0.854 116 D CB -1.720 39.084 40.800 0.006 0.000 1.107 116 D HN 0.423 nan 8.370 nan 0.000 0.421 117 V N -1.910 118.012 119.914 0.013 0.000 3.287 117 V HA 0.061 4.186 4.120 0.007 0.000 0.306 117 V C 1.471 177.581 176.094 0.026 0.000 1.103 117 V CA 0.161 62.472 62.300 0.019 0.000 1.159 117 V CB 0.859 32.694 31.823 0.021 0.000 1.036 117 V HN -0.012 nan 8.190 nan 0.000 0.487 118 K N 2.166 122.586 120.400 0.032 0.000 2.393 118 K HA 0.446 4.770 4.320 0.007 0.000 0.193 118 K C 0.105 176.740 176.600 0.058 0.000 1.026 118 K CA 0.564 56.876 56.287 0.041 0.000 1.064 118 K CB -0.002 32.521 32.500 0.038 0.000 0.833 118 K HN 0.778 nan 8.250 nan 0.000 0.521 119 L N -2.902 118.358 121.223 0.061 0.000 2.775 119 L HA 0.517 4.861 4.340 0.007 0.000 0.263 119 L C -2.052 174.877 176.870 0.097 0.000 1.017 119 L CA -0.996 53.898 54.840 0.089 0.000 0.891 119 L CB 2.226 44.334 42.059 0.080 0.000 1.482 119 L HN -0.180 nan 8.230 nan 0.000 0.410 120 E N 1.621 121.916 120.200 0.160 0.000 2.304 120 E HA 0.634 4.988 4.350 0.007 0.000 0.277 120 E C -1.952 174.783 176.600 0.226 0.000 0.898 120 E CA -0.656 55.853 56.400 0.183 0.000 0.764 120 E CB 2.467 32.282 29.700 0.192 0.000 1.216 120 E HN 0.710 nan 8.360 nan 0.000 0.419 121 I N 4.119 124.772 120.570 0.138 0.000 2.447 121 I HA 0.281 4.455 4.170 0.007 0.000 0.287 121 I C -0.271 175.906 176.117 0.099 0.000 1.023 121 I CA -0.759 60.599 61.300 0.097 0.000 1.083 121 I CB 1.774 39.809 38.000 0.059 0.000 1.245 121 I HN 0.512 nan 8.210 nan 0.000 0.434 122 E N 6.004 126.270 120.200 0.110 0.000 2.212 122 E HA 0.876 5.230 4.350 0.007 0.000 0.270 122 E C -1.158 175.487 176.600 0.074 0.000 0.956 122 E CA -0.940 55.528 56.400 0.113 0.000 0.825 122 E CB 2.487 32.296 29.700 0.182 0.000 1.167 122 E HN 0.612 nan 8.360 nan 0.000 0.400 123 A N 2.558 125.418 122.820 0.067 0.000 2.515 123 A HA 0.691 5.015 4.320 0.007 0.000 0.296 123 A C -1.114 176.445 177.584 -0.042 0.000 1.094 123 A CA -0.961 51.094 52.037 0.029 0.000 0.718 123 A CB 1.144 20.169 19.000 0.042 0.000 1.307 123 A HN 0.619 nan 8.150 nan 0.000 0.408 124 I N 0.886 121.385 120.570 -0.119 0.000 2.478 124 I HA 0.605 4.780 4.170 0.007 0.000 0.287 124 I C 0.249 176.257 176.117 -0.182 0.000 1.042 124 I CA -0.421 60.692 61.300 -0.311 0.000 1.067 124 I CB 2.005 39.708 38.000 -0.494 0.000 1.233 124 I HN 0.757 nan 8.210 nan 0.000 0.431 125 A N 5.795 128.515 122.820 -0.167 0.000 2.337 125 A HA 0.913 5.238 4.320 0.007 0.000 0.331 125 A C -0.533 176.993 177.584 -0.095 0.000 1.137 125 A CA -0.633 51.352 52.037 -0.087 0.000 0.807 125 A CB 1.718 20.695 19.000 -0.039 0.000 1.250 125 A HN 0.620 nan 8.150 nan 0.000 0.468 126 V N 0.132 120.012 119.914 -0.056 0.000 2.715 126 V HA 0.650 4.774 4.120 0.007 0.000 0.310 126 V C 0.999 177.083 176.094 -0.016 0.000 1.054 126 V CA -0.608 61.668 62.300 -0.039 0.000 0.928 126 V CB 1.445 33.249 31.823 -0.032 0.000 1.007 126 V HN 1.035 nan 8.190 nan 0.000 0.437 127 R N 2.315 122.811 120.500 -0.006 0.000 2.075 127 R HA 0.139 4.483 4.340 0.007 0.000 0.232 127 R C 1.145 177.445 176.300 -0.000 0.000 1.126 127 R CA 1.767 57.868 56.100 0.001 0.000 0.963 127 R CB -0.072 30.233 30.300 0.008 0.000 0.858 127 R HN 0.910 nan 8.270 nan 0.000 0.435 128 S N 0.000 115.700 115.700 -0.001 0.000 2.498 128 S HA 0.000 4.474 4.470 0.007 0.000 0.327 128 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 128 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 128 S HN 0.000 nan 8.310 nan 0.000 0.517