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 2aeo_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGTIHF EAKGDTVVVT GSITGLTEGD HGFHVHQFGD DATA SEQUENCE NTQGcTSAGP HFNPLSKKHG GPKDEERHVG DLGNVTADKN GVAIVDIVDP DATA SEQUENCE LISLSGEYSI IGRTMVVHEK PDDLGRGGNE ESTKTGNAGS RLAcGVIGIA DATA SEQUENCE K 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.603 177.584 0.032 0.000 1.274 1 A CA 0.000 52.049 52.037 0.020 0.000 0.836 1 A CB 0.000 19.006 19.000 0.009 0.000 0.831 2 T N -1.365 113.212 114.554 0.039 0.000 3.001 2 T HA 0.362 4.709 4.350 -0.004 0.000 0.251 2 T C 0.489 175.231 174.700 0.071 0.000 1.040 2 T CA 0.549 62.679 62.100 0.050 0.000 0.985 2 T CB -0.077 68.815 68.868 0.041 0.000 1.011 2 T HN 0.559 nan 8.240 nan 0.000 0.509 3 K N 0.751 121.197 120.400 0.077 0.000 2.422 3 K HA 0.793 5.110 4.320 -0.004 0.000 0.251 3 K C -1.317 175.359 176.600 0.126 0.000 0.933 3 K CA -0.831 55.525 56.287 0.114 0.000 0.798 3 K CB 2.565 35.124 32.500 0.097 0.000 1.238 3 K HN 0.241 nan 8.250 nan 0.000 0.428 4 A N 1.479 124.424 122.820 0.208 0.000 2.479 4 A HA 0.837 5.154 4.320 -0.004 0.000 0.296 4 A C -1.565 176.232 177.584 0.355 0.000 1.121 4 A CA -0.746 51.409 52.037 0.197 0.000 0.743 4 A CB 2.035 21.062 19.000 0.046 0.000 1.323 4 A HN 0.413 nan 8.150 nan 0.000 0.415 5 V N -0.554 119.518 119.914 0.264 0.000 2.971 5 V HA 0.668 4.785 4.120 -0.004 0.000 0.309 5 V C -1.392 174.817 176.094 0.192 0.000 1.130 5 V CA -0.405 62.037 62.300 0.238 0.000 0.964 5 V CB 1.749 33.657 31.823 0.142 0.000 1.029 5 V HN 1.475 nan 8.190 nan 0.000 0.427 6 C N 5.351 124.758 119.300 0.178 0.000 2.482 6 C HA 0.792 5.250 4.460 -0.004 0.000 0.317 6 C C -0.743 174.273 174.990 0.042 0.000 1.197 6 C CA -0.336 58.763 59.018 0.134 0.000 1.432 6 C CB 1.027 28.923 27.740 0.259 0.000 2.062 6 C HN 0.793 nan 8.230 nan 0.000 0.471 7 V N 7.469 127.398 119.914 0.025 0.000 2.347 7 V HA 0.385 4.502 4.120 -0.004 0.000 0.280 7 V C -0.028 176.072 176.094 0.010 0.000 1.021 7 V CA -0.257 62.045 62.300 0.003 0.000 0.847 7 V CB 1.274 33.096 31.823 -0.001 0.000 0.990 7 V HN 0.722 nan 8.190 nan 0.000 0.444 8 L N 5.970 127.198 121.223 0.008 0.000 2.276 8 L HA 0.581 4.918 4.340 -0.004 0.000 0.286 8 L C 0.133 176.998 176.870 -0.009 0.000 1.061 8 L CA -0.125 54.719 54.840 0.007 0.000 0.807 8 L CB 0.650 42.722 42.059 0.020 0.000 1.177 8 L HN 0.546 nan 8.230 nan 0.000 0.429 9 K N 1.776 122.167 120.400 -0.014 0.000 2.502 9 K HA 0.781 5.098 4.320 -0.004 0.000 0.257 9 K C -0.396 176.190 176.600 -0.024 0.000 0.938 9 K CA -0.682 55.594 56.287 -0.018 0.000 0.819 9 K CB 2.794 35.286 32.500 -0.013 0.000 1.333 9 K HN 0.732 nan 8.250 nan 0.000 0.434 10 G N 0.090 108.876 108.800 -0.024 0.000 2.911 10 G HA2 0.152 4.109 3.960 -0.004 0.000 0.299 10 G HA3 0.152 4.109 3.960 -0.004 0.000 0.299 10 G C -0.517 174.373 174.900 -0.017 0.000 1.283 10 G CA -0.387 44.698 45.100 -0.024 0.000 0.805 10 G HN 0.490 nan 8.290 nan 0.000 0.548 11 D N -0.340 120.052 120.400 -0.014 0.000 2.317 11 D HA 0.139 4.776 4.640 -0.004 0.000 0.211 11 D C 1.477 177.773 176.300 -0.008 0.000 0.966 11 D CA 1.128 55.123 54.000 -0.009 0.000 0.876 11 D CB 0.344 41.141 40.800 -0.005 0.000 0.927 11 D HN 0.422 nan 8.370 nan 0.000 0.519 12 G N 0.595 109.388 108.800 -0.010 0.000 2.990 12 G HA2 0.321 4.278 3.960 -0.004 0.000 0.208 12 G HA3 0.321 4.278 3.960 -0.004 0.000 0.208 12 G C -1.622 173.270 174.900 -0.015 0.000 1.334 12 G CA -0.558 44.536 45.100 -0.010 0.000 1.024 12 G HN -0.100 nan 8.290 nan 0.000 0.574 13 P HA 0.072 nan 4.420 nan 0.000 0.233 13 P C 0.350 177.632 177.300 -0.030 0.000 1.167 13 P CA 0.112 63.200 63.100 -0.019 0.000 0.770 13 P CB 0.138 31.828 31.700 -0.016 0.000 0.837 14 V N 3.198 123.088 119.914 -0.039 0.000 2.485 14 V HA 0.056 4.174 4.120 -0.004 0.000 0.287 14 V C 0.730 176.797 176.094 -0.045 0.000 1.022 14 V CA 0.438 62.704 62.300 -0.057 0.000 1.067 14 V CB -0.058 31.716 31.823 -0.080 0.000 0.967 14 V HN 0.323 nan 8.190 nan 0.000 0.479 15 Q N 4.105 123.878 119.800 -0.045 0.000 2.565 15 Q HA 0.884 5.222 4.340 -0.004 0.000 0.294 15 Q C -0.408 175.569 176.000 -0.039 0.000 1.005 15 Q CA -0.752 55.030 55.803 -0.035 0.000 0.771 15 Q CB 2.935 31.657 28.738 -0.026 0.000 1.486 15 Q HN 0.839 nan 8.270 nan 0.000 0.422 16 G N -0.072 108.709 108.800 -0.031 0.000 2.316 16 G HA2 0.438 4.396 3.960 -0.004 0.000 0.296 16 G HA3 0.438 4.396 3.960 -0.004 0.000 0.296 16 G C -1.637 173.238 174.900 -0.042 0.000 1.399 16 G CA -0.489 44.587 45.100 -0.040 0.000 0.833 16 G HN 0.544 nan 8.290 nan 0.000 0.565 17 T N 1.068 115.577 114.554 -0.076 0.000 2.841 17 T HA 0.613 4.961 4.350 -0.004 0.000 0.285 17 T C -0.453 174.109 174.700 -0.231 0.000 0.991 17 T CA -0.444 61.568 62.100 -0.148 0.000 0.966 17 T CB 1.200 69.963 68.868 -0.175 0.000 0.962 17 T HN 0.486 nan 8.240 nan 0.000 0.438 18 I N 3.547 123.974 120.570 -0.239 0.000 2.433 18 I HA 0.388 4.556 4.170 -0.004 0.000 0.292 18 I C -0.026 175.811 176.117 -0.465 0.000 1.001 18 I CA -0.823 60.298 61.300 -0.298 0.000 1.119 18 I CB 1.481 39.422 38.000 -0.099 0.000 1.289 18 I HN 0.611 nan 8.210 nan 0.000 0.438 19 H N 5.739 124.647 119.070 -0.271 0.000 2.472 19 H HA 0.544 5.097 4.556 -0.004 0.000 0.338 19 H C -1.166 173.916 175.328 -0.411 0.000 1.133 19 H CA -0.322 55.625 56.048 -0.167 0.000 1.216 19 H CB 1.896 31.612 29.762 -0.076 0.000 1.497 19 H HN 0.277 nan 8.280 nan 0.000 0.500 20 F N 0.707 120.757 119.950 0.167 0.000 2.520 20 F HA 0.321 4.847 4.527 -0.003 0.000 0.322 20 F C 0.393 176.248 175.800 0.091 0.000 1.103 20 F CA -0.690 57.377 58.000 0.111 0.000 0.926 20 F CB 2.173 41.220 39.000 0.078 0.000 1.154 20 F HN 0.439 nan 8.300 nan 0.000 0.453 21 E N 1.569 121.902 120.200 0.222 0.000 2.290 21 E HA 0.707 5.054 4.350 -0.004 0.000 0.274 21 E C -1.500 175.170 176.600 0.117 0.000 0.889 21 E CA -0.991 55.495 56.400 0.142 0.000 0.760 21 E CB 1.872 31.622 29.700 0.084 0.000 1.206 21 E HN 0.765 nan 8.360 nan 0.000 0.419 22 A N 4.783 127.661 122.820 0.096 0.000 2.347 22 A HA 0.350 4.668 4.320 -0.004 0.000 0.287 22 A C -0.496 177.120 177.584 0.054 0.000 1.199 22 A CA -0.025 52.056 52.037 0.074 0.000 0.851 22 A CB 0.177 19.215 19.000 0.063 0.000 1.118 22 A HN 0.494 nan 8.150 nan 0.000 0.525 23 K N 2.473 122.901 120.400 0.048 0.000 2.507 23 K HA 0.534 4.851 4.320 -0.004 0.000 0.252 23 K C 0.798 177.415 176.600 0.028 0.000 0.943 23 K CA 0.147 56.454 56.287 0.034 0.000 0.808 23 K CB 1.859 34.378 32.500 0.031 0.000 1.142 23 K HN 1.286 nan 8.250 nan 0.000 0.426 24 G N 3.166 111.979 108.800 0.022 0.000 2.596 24 G HA2 -0.328 3.630 3.960 -0.004 0.000 0.304 24 G HA3 -0.328 3.630 3.960 -0.004 0.000 0.304 24 G C 0.163 175.075 174.900 0.020 0.000 1.189 24 G CA 0.552 45.663 45.100 0.018 0.000 0.986 24 G HN 0.680 nan 8.290 nan 0.000 0.548 25 D N 0.835 121.245 120.400 0.017 0.000 2.395 25 D HA 0.382 5.020 4.640 -0.004 0.000 0.213 25 D C 0.947 177.256 176.300 0.016 0.000 1.110 25 D CA 1.145 55.154 54.000 0.015 0.000 0.835 25 D CB 0.778 41.582 40.800 0.007 0.000 0.965 25 D HN 0.438 nan 8.370 nan 0.000 0.505 26 T N -0.816 113.753 114.554 0.024 0.000 2.858 26 T HA 0.548 4.896 4.350 -0.004 0.000 0.285 26 T C -1.175 173.557 174.700 0.054 0.000 1.052 26 T CA -0.580 61.538 62.100 0.030 0.000 1.009 26 T CB 1.726 70.608 68.868 0.023 0.000 1.241 26 T HN -0.333 nan 8.240 nan 0.000 0.542 27 V N 2.306 122.264 119.914 0.072 0.000 2.487 27 V HA 0.548 4.666 4.120 -0.004 0.000 0.298 27 V C -0.412 175.749 176.094 0.113 0.000 1.028 27 V CA -0.703 61.665 62.300 0.113 0.000 0.860 27 V CB 1.613 33.530 31.823 0.156 0.000 0.991 27 V HN 0.705 nan 8.190 nan 0.000 0.427 28 V N 5.765 125.741 119.914 0.103 0.000 2.394 28 V HA 0.460 4.578 4.120 -0.004 0.000 0.282 28 V C -0.148 175.980 176.094 0.056 0.000 1.031 28 V CA -0.491 61.850 62.300 0.069 0.000 0.881 28 V CB 1.850 33.699 31.823 0.043 0.000 0.982 28 V HN 0.616 nan 8.190 nan 0.000 0.451 29 V N 4.897 124.822 119.914 0.018 0.000 2.357 29 V HA 0.651 4.769 4.120 -0.004 0.000 0.284 29 V C 0.283 176.322 176.094 -0.091 0.000 1.018 29 V CA -0.293 61.946 62.300 -0.102 0.000 0.841 29 V CB 1.592 33.395 31.823 -0.033 0.000 0.991 29 V HN 1.052 nan 8.190 nan 0.000 0.437 30 T N 1.145 115.629 114.554 -0.116 0.000 2.888 30 T HA 1.014 5.361 4.350 -0.004 0.000 0.288 30 T C 0.069 174.737 174.700 -0.053 0.000 1.063 30 T CA -0.200 61.869 62.100 -0.052 0.000 1.010 30 T CB 2.273 71.144 68.868 0.005 0.000 1.214 30 T HN 1.582 nan 8.240 nan 0.000 0.533 31 G N 0.152 108.940 108.800 -0.020 0.000 2.302 31 G HA2 0.457 4.415 3.960 -0.004 0.000 0.276 31 G HA3 0.457 4.415 3.960 -0.004 0.000 0.276 31 G C -0.790 174.070 174.900 -0.068 0.000 1.316 31 G CA -0.044 45.046 45.100 -0.016 0.000 0.988 31 G HN 2.062 nan 8.290 nan 0.000 0.479 32 S N -1.303 114.350 115.700 -0.080 0.000 2.550 32 S HA 0.806 5.273 4.470 -0.004 0.000 0.270 32 S C -1.076 173.469 174.600 -0.091 0.000 1.145 32 S CA -0.737 57.411 58.200 -0.088 0.000 0.852 32 S CB 1.858 65.026 63.200 -0.054 0.000 1.119 32 S HN 1.222 nan 8.310 nan 0.000 0.465 33 I N 2.168 122.676 120.570 -0.104 0.000 2.545 33 I HA 0.606 4.773 4.170 -0.004 0.000 0.292 33 I C -0.059 176.007 176.117 -0.086 0.000 1.040 33 I CA -0.649 60.593 61.300 -0.098 0.000 1.068 33 I CB 2.586 40.507 38.000 -0.132 0.000 1.251 33 I HN 0.972 nan 8.210 nan 0.000 0.424 34 T N -0.034 114.477 114.554 -0.072 0.000 2.907 34 T HA 0.675 5.023 4.350 -0.004 0.000 0.290 34 T C 0.699 175.361 174.700 -0.064 0.000 1.066 34 T CA -0.114 61.951 62.100 -0.059 0.000 1.012 34 T CB 1.802 70.646 68.868 -0.040 0.000 1.184 34 T HN 1.120 nan 8.240 nan 0.000 0.522 35 G N 0.251 109.021 108.800 -0.050 0.000 2.148 35 G HA2 -0.194 3.764 3.960 -0.004 0.000 0.254 35 G HA3 -0.194 3.764 3.960 -0.004 0.000 0.254 35 G C -0.047 174.815 174.900 -0.063 0.000 0.981 35 G CA 0.307 45.380 45.100 -0.046 0.000 0.670 35 G HN 0.872 nan 8.290 nan 0.000 0.528 36 L N 1.209 122.377 121.223 -0.092 0.000 2.439 36 L HA 0.536 4.874 4.340 -0.004 0.000 0.261 36 L C 1.564 178.438 176.870 0.005 0.000 1.153 36 L CA -0.142 54.612 54.840 -0.143 0.000 0.808 36 L CB 0.823 42.715 42.059 -0.278 0.000 1.126 36 L HN 0.352 nan 8.230 nan 0.000 0.460 37 T N -1.678 112.950 114.554 0.123 0.000 2.913 37 T HA 0.136 4.483 4.350 -0.004 0.000 0.297 37 T C -0.021 174.822 174.700 0.238 0.000 1.029 37 T CA -0.823 61.384 62.100 0.178 0.000 1.104 37 T CB 1.026 69.999 68.868 0.175 0.000 0.964 37 T HN 0.614 nan 8.240 nan 0.000 0.532 38 E N 1.020 121.287 120.200 0.112 0.000 2.502 38 E HA 0.361 4.708 4.350 -0.004 0.000 0.261 38 E C 0.890 177.521 176.600 0.051 0.000 0.974 38 E CA 1.015 57.460 56.400 0.075 0.000 0.936 38 E CB -0.532 29.190 29.700 0.036 0.000 0.926 38 E HN 1.156 nan 8.360 nan 0.000 0.459 39 G N 3.723 112.544 108.800 0.035 0.000 2.447 39 G HA2 -0.176 3.782 3.960 -0.004 0.000 0.220 39 G HA3 -0.176 3.782 3.960 -0.004 0.000 0.220 39 G C -1.233 173.631 174.900 -0.061 0.000 1.261 39 G CA -0.341 44.742 45.100 -0.029 0.000 1.000 39 G HN 0.633 nan 8.290 nan 0.000 0.515 40 D N 1.043 121.357 120.400 -0.143 0.000 2.264 40 D HA 0.657 5.295 4.640 -0.004 0.000 0.249 40 D C 0.097 176.203 176.300 -0.322 0.000 1.070 40 D CA 0.302 54.231 54.000 -0.119 0.000 0.912 40 D CB 0.560 41.330 40.800 -0.050 0.000 1.193 40 D HN 0.451 nan 8.370 nan 0.000 0.427 41 H N 0.026 119.120 119.070 0.039 0.000 2.759 41 H HA 0.381 4.935 4.556 -0.004 0.000 0.354 41 H C 0.344 175.728 175.328 0.093 0.000 1.074 41 H CA -0.855 55.234 56.048 0.069 0.000 1.226 41 H CB 1.744 31.538 29.762 0.055 0.000 1.648 41 H HN 0.448 nan 8.280 nan 0.000 0.529 42 G N 1.619 110.543 108.800 0.206 0.000 2.414 42 G HA2 0.158 4.116 3.960 -0.004 0.000 0.236 42 G HA3 0.158 4.116 3.960 -0.004 0.000 0.236 42 G C -0.922 173.984 174.900 0.010 0.000 1.293 42 G CA 0.159 45.295 45.100 0.060 0.000 0.869 42 G HN 0.381 nan 8.290 nan 0.000 0.556 43 F N 2.663 122.391 119.950 -0.369 0.000 2.659 43 F HA 0.477 5.002 4.527 -0.004 0.000 0.342 43 F C -0.374 175.401 175.800 -0.041 0.000 1.168 43 F CA -0.996 56.915 58.000 -0.149 0.000 1.003 43 F CB 1.037 40.036 39.000 -0.002 0.000 1.267 43 F HN 0.614 nan 8.300 nan 0.000 0.463 44 H N 3.271 122.278 119.070 -0.104 0.000 2.806 44 H HA 0.582 5.135 4.556 -0.005 0.000 0.367 44 H C -1.154 174.108 175.328 -0.110 0.000 1.136 44 H CA -1.523 54.440 56.048 -0.142 0.000 1.178 44 H CB 2.255 31.896 29.762 -0.202 0.000 1.718 44 H HN 0.200 nan 8.280 nan 0.000 0.540 45 V N 3.464 123.387 119.914 0.014 0.000 2.389 45 V HA 0.048 4.165 4.120 -0.004 0.000 0.264 45 V C 0.400 176.561 176.094 0.112 0.000 1.049 45 V CA -0.240 62.091 62.300 0.051 0.000 0.932 45 V CB -0.310 31.539 31.823 0.043 0.000 1.011 45 V HN 0.721 nan 8.190 nan 0.000 0.475 46 H N 3.120 122.228 119.070 0.063 0.000 2.482 46 H HA 0.174 4.727 4.556 -0.005 0.000 0.344 46 H C 0.788 176.079 175.328 -0.063 0.000 1.151 46 H CA -0.313 55.790 56.048 0.092 0.000 1.300 46 H CB 2.056 31.898 29.762 0.132 0.000 1.494 46 H HN 0.664 nan 8.280 nan 0.000 0.542 47 Q N 1.918 121.662 119.800 -0.093 0.000 2.050 47 Q HA -0.096 4.242 4.340 -0.004 0.000 0.202 47 Q C -0.412 175.237 176.000 -0.586 0.000 0.980 47 Q CA 1.427 56.955 55.803 -0.458 0.000 0.840 47 Q CB 0.236 28.472 28.738 -0.836 0.000 0.898 47 Q HN 0.331 nan 8.270 nan 0.000 0.424 48 F N -0.807 119.161 119.950 0.030 0.000 2.421 48 F HA 0.411 4.936 4.527 -0.005 0.000 0.337 48 F C 0.910 176.696 175.800 -0.023 0.000 1.105 48 F CA -0.923 57.072 58.000 -0.009 0.000 1.049 48 F CB 1.377 40.381 39.000 0.007 0.000 1.139 48 F HN -0.068 nan 8.300 nan 0.000 0.479 49 G N 1.374 110.258 108.800 0.140 0.000 3.581 49 G HA2 0.106 4.064 3.960 -0.004 0.000 0.255 49 G HA3 0.106 4.064 3.960 -0.004 0.000 0.255 49 G C -0.759 174.178 174.900 0.062 0.000 1.121 49 G CA -0.096 45.035 45.100 0.053 0.000 1.739 49 G HN 0.509 nan 8.290 nan 0.000 0.646 50 D N 0.261 120.717 120.400 0.092 0.000 2.462 50 D HA 0.101 4.739 4.640 -0.004 0.000 0.245 50 D C 0.082 176.405 176.300 0.037 0.000 1.122 50 D CA -0.582 53.451 54.000 0.055 0.000 0.864 50 D CB 0.560 41.390 40.800 0.051 0.000 1.098 50 D HN 0.181 nan 8.370 nan 0.000 0.541 51 N N 2.490 121.199 118.700 0.014 0.000 2.279 51 N HA -0.055 4.683 4.740 -0.004 0.000 0.226 51 N C 1.116 176.626 175.510 -0.001 0.000 1.126 51 N CA 0.137 53.190 53.050 0.005 0.000 0.846 51 N CB 0.556 39.042 38.487 -0.001 0.000 1.050 51 N HN 0.437 nan 8.380 nan 0.000 0.502 52 T N -1.892 112.661 114.554 -0.003 0.000 2.833 52 T HA -0.124 4.223 4.350 -0.004 0.000 0.269 52 T C 0.970 175.666 174.700 -0.007 0.000 1.054 52 T CA 1.099 63.194 62.100 -0.009 0.000 1.135 52 T CB -0.054 68.804 68.868 -0.017 0.000 0.869 52 T HN 0.222 nan 8.240 nan 0.000 0.466 53 Q N 1.486 121.284 119.800 -0.004 0.000 2.647 53 Q HA 0.504 4.841 4.340 -0.004 0.000 0.400 53 Q C 1.080 177.080 176.000 -0.001 0.000 0.959 53 Q CA -0.315 55.487 55.803 -0.002 0.000 1.079 53 Q CB 0.693 29.431 28.738 0.001 0.000 1.351 53 Q HN 0.624 nan 8.270 nan 0.000 0.411 54 G N 0.431 109.228 108.800 -0.005 0.000 2.582 54 G HA2 -0.388 3.570 3.960 -0.004 0.000 0.300 54 G HA3 -0.388 3.570 3.960 -0.004 0.000 0.300 54 G C 0.924 175.816 174.900 -0.013 0.000 1.300 54 G CA 0.164 45.258 45.100 -0.010 0.000 0.959 54 G HN 0.562 nan 8.290 nan 0.000 0.548 55 c N -0.018 118.565 118.600 -0.029 0.000 2.432 55 c HA 0.077 4.645 4.570 -0.004 0.000 0.282 55 c C 3.167 177.232 174.090 -0.041 0.000 1.388 55 c CA 1.732 58.028 56.329 -0.055 0.000 1.777 55 c CB -1.639 40.812 42.510 -0.098 0.000 1.882 55 c HN 0.829 nan 8.230 nan 0.000 0.520 56 T N 1.699 116.248 114.554 -0.009 0.000 2.720 56 T HA -0.159 4.188 4.350 -0.004 0.000 0.268 56 T C 1.881 176.612 174.700 0.051 0.000 1.037 56 T CA 2.068 64.180 62.100 0.020 0.000 1.144 56 T CB -0.378 68.503 68.868 0.022 0.000 0.864 56 T HN 0.780 nan 8.240 nan 0.000 0.444 57 S N 1.397 117.123 115.700 0.044 0.000 2.603 57 S HA 0.257 4.725 4.470 -0.004 0.000 0.229 57 S C 2.091 176.776 174.600 0.142 0.000 0.972 57 S CA 0.445 58.684 58.200 0.065 0.000 0.935 57 S CB -0.364 62.850 63.200 0.023 0.000 0.769 57 S HN 0.492 nan 8.310 nan 0.000 0.536 58 A N 1.448 124.349 122.820 0.134 0.000 2.168 58 A HA 0.479 4.796 4.320 -0.004 0.000 0.215 58 A C 1.625 179.411 177.584 0.336 0.000 1.152 58 A CA 0.681 52.838 52.037 0.200 0.000 0.716 58 A CB -1.334 17.710 19.000 0.074 0.000 0.794 58 A HN 1.393 nan 8.150 nan 0.000 0.465 59 G N -0.775 108.233 108.800 0.346 0.000 2.645 59 G HA2 -0.186 3.772 3.960 -0.004 0.000 0.239 59 G HA3 -0.186 3.772 3.960 -0.004 0.000 0.239 59 G C -2.337 172.745 174.900 0.302 0.000 1.331 59 G CA -0.137 45.183 45.100 0.367 0.000 0.890 59 G HN 0.497 nan 8.290 nan 0.000 0.572 60 P HA 0.297 nan 4.420 nan 0.000 0.302 60 P C -0.093 177.083 177.300 -0.206 0.000 1.307 60 P CA -0.453 62.616 63.100 -0.052 0.000 0.754 60 P CB 0.242 31.864 31.700 -0.129 0.000 1.298 61 H N -1.391 117.402 119.070 -0.461 0.000 2.815 61 H HA 0.055 4.608 4.556 -0.005 0.000 0.350 61 H C 0.083 175.222 175.328 -0.315 0.000 1.080 61 H CA -0.687 55.069 56.048 -0.488 0.000 1.433 61 H CB -0.160 29.362 29.762 -0.400 0.000 1.432 61 H HN 0.249 nan 8.280 nan 0.000 0.592 62 F N 3.449 123.288 119.950 -0.185 0.000 2.571 62 F HA -0.064 4.463 4.527 -0.000 0.000 0.390 62 F C 0.254 175.976 175.800 -0.130 0.000 1.043 62 F CA -0.208 57.686 58.000 -0.177 0.000 1.164 62 F CB -0.217 38.709 39.000 -0.122 0.000 1.049 62 F HN 0.528 nan 8.300 nan 0.000 0.552 63 N N 7.622 126.037 118.700 -0.474 0.000 2.673 63 N HA 0.294 5.031 4.740 -0.004 0.000 0.265 63 N C -2.237 173.061 175.510 -0.354 0.000 1.709 63 N CA -1.210 51.601 53.050 -0.399 0.000 0.792 63 N CB 0.488 38.764 38.487 -0.352 0.000 1.286 63 N HN 0.248 nan 8.380 nan 0.000 0.506 64 P HA -0.004 nan 4.420 nan 0.000 0.230 64 P C 0.703 177.902 177.300 -0.169 0.000 1.158 64 P CA 0.629 63.539 63.100 -0.317 0.000 0.769 64 P CB 0.499 31.946 31.700 -0.423 0.000 0.807 65 L N -0.971 120.179 121.223 -0.121 0.000 2.628 65 L HA 0.173 4.510 4.340 -0.004 0.000 0.229 65 L C 0.489 177.344 176.870 -0.025 0.000 1.137 65 L CA -0.055 54.762 54.840 -0.037 0.000 0.909 65 L CB -0.572 41.496 42.059 0.014 0.000 1.137 65 L HN -0.191 nan 8.230 nan 0.000 0.470 66 S N 0.359 116.036 115.700 -0.037 0.000 3.706 66 S HA -0.175 4.292 4.470 -0.004 0.000 0.363 66 S C 0.326 174.941 174.600 0.025 0.000 0.999 66 S CA 0.905 59.099 58.200 -0.010 0.000 1.143 66 S CB -1.292 61.901 63.200 -0.012 0.000 0.902 66 S HN 0.468 nan 8.310 nan 0.000 0.476 67 K N 0.394 120.833 120.400 0.066 0.000 2.267 67 K HA 0.506 4.824 4.320 -0.004 0.000 0.236 67 K C 0.366 177.041 176.600 0.125 0.000 1.030 67 K CA -0.902 55.423 56.287 0.064 0.000 0.930 67 K CB 0.901 33.413 32.500 0.019 0.000 1.182 67 K HN 0.081 nan 8.250 nan 0.000 0.474 68 K N 0.640 121.046 120.400 0.009 0.000 2.098 68 K HA 0.120 4.438 4.320 -0.004 0.000 0.257 68 K C -0.366 176.021 176.600 -0.355 0.000 0.999 68 K CA -0.498 55.768 56.287 -0.035 0.000 0.924 68 K CB 0.658 33.144 32.500 -0.022 0.000 1.028 68 K HN 0.451 nan 8.250 nan 0.000 0.466 69 H N -0.513 118.236 119.070 -0.535 0.000 2.897 69 H HA 0.253 4.807 4.556 -0.004 0.000 0.347 69 H C 0.022 175.148 175.328 -0.336 0.000 1.068 69 H CA 1.134 56.762 56.048 -0.701 0.000 1.426 69 H CB 0.537 30.120 29.762 -0.298 0.000 1.410 69 H HN 0.654 nan 8.280 nan 0.000 0.597 70 G N 1.833 110.120 108.800 -0.854 0.000 2.749 70 G HA2 0.488 4.446 3.960 -0.004 0.000 0.300 70 G HA3 0.488 4.446 3.960 -0.004 0.000 0.300 70 G C -0.392 174.208 174.900 -0.501 0.000 1.352 70 G CA -0.550 44.251 45.100 -0.498 0.000 0.789 70 G HN 0.891 nan 8.290 nan 0.000 0.509 71 G N -0.792 107.871 108.800 -0.228 0.000 2.562 71 G HA2 0.528 4.485 3.960 -0.004 0.000 0.275 71 G HA3 0.528 4.485 3.960 -0.004 0.000 0.275 71 G C -1.029 173.807 174.900 -0.106 0.000 1.196 71 G CA -0.849 44.175 45.100 -0.126 0.000 0.908 71 G HN 0.346 nan 8.290 nan 0.000 0.524 72 P HA -0.008 nan 4.420 nan 0.000 0.223 72 P C 1.103 178.385 177.300 -0.029 0.000 1.151 72 P CA 1.017 64.102 63.100 -0.025 0.000 0.787 72 P CB 0.315 32.031 31.700 0.026 0.000 0.788 73 K N -0.674 119.709 120.400 -0.027 0.000 2.486 73 K HA 0.033 4.350 4.320 -0.004 0.000 0.194 73 K C 0.369 176.944 176.600 -0.041 0.000 1.033 73 K CA 0.246 56.516 56.287 -0.027 0.000 1.004 73 K CB -0.117 32.373 32.500 -0.017 0.000 0.798 73 K HN 0.211 nan 8.250 nan 0.000 0.495 74 D N 0.542 120.906 120.400 -0.059 0.000 2.283 74 D HA -0.021 4.617 4.640 -0.004 0.000 0.248 74 D C 0.933 177.192 176.300 -0.070 0.000 1.072 74 D CA 0.004 53.964 54.000 -0.067 0.000 0.929 74 D CB 1.719 42.464 40.800 -0.091 0.000 1.182 74 D HN -0.067 nan 8.370 nan 0.000 0.433 75 E N 0.875 121.039 120.200 -0.060 0.000 2.046 75 E HA -0.170 4.178 4.350 -0.004 0.000 0.190 75 E C 0.156 176.716 176.600 -0.066 0.000 0.982 75 E CA 0.958 57.325 56.400 -0.056 0.000 0.800 75 E CB 0.104 29.779 29.700 -0.042 0.000 0.756 75 E HN 0.322 nan 8.360 nan 0.000 0.449 76 E N 0.957 121.113 120.200 -0.073 0.000 1.865 76 E HA 0.156 4.503 4.350 -0.004 0.000 0.269 76 E C -0.828 175.683 176.600 -0.148 0.000 1.177 76 E CA -0.194 56.153 56.400 -0.088 0.000 0.932 76 E CB -0.130 29.526 29.700 -0.072 0.000 1.066 76 E HN 0.239 nan 8.360 nan 0.000 0.405 77 R N 1.797 122.199 120.500 -0.163 0.000 2.734 77 R HA 0.460 4.798 4.340 -0.004 0.000 0.271 77 R C -0.859 175.336 176.300 -0.175 0.000 1.021 77 R CA -0.948 54.995 56.100 -0.261 0.000 0.893 77 R CB 0.742 30.910 30.300 -0.220 0.000 1.244 77 R HN 0.331 nan 8.270 nan 0.000 0.464 78 H N -0.294 118.706 119.070 -0.116 0.000 2.547 78 H HA 0.138 4.692 4.556 -0.003 0.000 0.362 78 H C 1.044 176.300 175.328 -0.120 0.000 1.181 78 H CA -0.764 55.224 56.048 -0.102 0.000 1.376 78 H CB 1.718 31.458 29.762 -0.037 0.000 1.488 78 H HN 0.272 nan 8.280 nan 0.000 0.583 79 V N 2.041 121.939 119.914 -0.027 0.000 2.392 79 V HA -0.208 3.909 4.120 -0.004 0.000 0.249 79 V C 2.253 178.378 176.094 0.052 0.000 1.059 79 V CA 2.313 64.587 62.300 -0.043 0.000 1.051 79 V CB -0.698 31.014 31.823 -0.186 0.000 0.658 79 V HN 1.065 nan 8.190 nan 0.000 0.455 80 G N -0.699 108.144 108.800 0.072 0.000 2.956 80 G HA2 -0.065 3.892 3.960 -0.004 0.000 0.207 80 G HA3 -0.065 3.892 3.960 -0.004 0.000 0.207 80 G C 0.132 175.012 174.900 -0.033 0.000 1.162 80 G CA -0.069 45.070 45.100 0.065 0.000 0.796 80 G HN 0.443 nan 8.290 nan 0.000 0.527 81 D N 0.881 121.262 120.400 -0.032 0.000 2.483 81 D HA 0.218 4.856 4.640 -0.004 0.000 0.220 81 D C 1.094 177.423 176.300 0.047 0.000 1.173 81 D CA -0.062 53.898 54.000 -0.066 0.000 0.964 81 D CB 0.992 41.658 40.800 -0.224 0.000 1.046 81 D HN 0.134 nan 8.370 nan 0.000 0.517 82 L N 1.060 122.385 121.223 0.170 0.000 2.741 82 L HA 0.237 4.575 4.340 -0.004 0.000 0.237 82 L C 1.598 178.622 176.870 0.257 0.000 1.178 82 L CA -0.316 54.646 54.840 0.203 0.000 0.973 82 L CB -0.344 41.857 42.059 0.237 0.000 1.255 82 L HN 0.478 nan 8.230 nan 0.000 0.498 83 G N 1.249 110.199 108.800 0.251 0.000 2.556 83 G HA2 -0.282 3.676 3.960 -0.004 0.000 0.283 83 G HA3 -0.282 3.676 3.960 -0.004 0.000 0.283 83 G C -0.037 175.015 174.900 0.254 0.000 1.177 83 G CA -0.242 44.994 45.100 0.226 0.000 0.978 83 G HN 0.363 nan 8.290 nan 0.000 0.554 84 N N 0.524 119.327 118.700 0.172 0.000 2.314 84 N HA 0.556 5.294 4.740 -0.004 0.000 0.304 84 N C 0.218 175.764 175.510 0.060 0.000 1.073 84 N CA 0.240 53.368 53.050 0.130 0.000 0.822 84 N CB 2.239 40.777 38.487 0.085 0.000 1.280 84 N HN 1.115 nan 8.380 nan 0.000 0.489 85 V N -0.704 119.216 119.914 0.009 0.000 2.837 85 V HA 0.690 4.808 4.120 -0.004 0.000 0.310 85 V C 0.175 176.268 176.094 -0.001 0.000 1.059 85 V CA -0.312 61.926 62.300 -0.103 0.000 1.004 85 V CB 1.522 33.139 31.823 -0.343 0.000 1.045 85 V HN 0.545 nan 8.190 nan 0.000 0.465 86 T N 3.030 117.573 114.554 -0.019 0.000 2.815 86 T HA 0.749 5.097 4.350 -0.004 0.000 0.289 86 T C -0.030 174.685 174.700 0.026 0.000 1.000 86 T CA 0.094 62.206 62.100 0.021 0.000 0.958 86 T CB 1.187 70.055 68.868 -0.001 0.000 0.944 86 T HN 1.310 nan 8.240 nan 0.000 0.442 87 A N 3.444 126.315 122.820 0.084 0.000 2.310 87 A HA 0.637 4.955 4.320 -0.004 0.000 0.299 87 A C 0.442 178.048 177.584 0.035 0.000 1.147 87 A CA -0.808 51.261 52.037 0.055 0.000 0.818 87 A CB 0.304 19.362 19.000 0.096 0.000 1.096 87 A HN 0.861 nan 8.150 nan 0.000 0.495 88 D N 1.272 121.680 120.400 0.013 0.000 2.440 88 D HA 0.051 4.688 4.640 -0.004 0.000 0.269 88 D C 1.102 177.410 176.300 0.013 0.000 1.249 88 D CA -0.035 53.970 54.000 0.008 0.000 1.055 88 D CB 0.345 41.144 40.800 -0.002 0.000 1.104 88 D HN 0.547 nan 8.370 nan 0.000 0.561 89 K N -0.837 119.568 120.400 0.008 0.000 2.283 89 K HA -0.072 4.245 4.320 -0.004 0.000 0.202 89 K C 0.642 177.247 176.600 0.008 0.000 1.048 89 K CA 0.731 57.024 56.287 0.010 0.000 0.948 89 K CB -0.347 32.157 32.500 0.006 0.000 0.742 89 K HN 0.148 nan 8.250 nan 0.000 0.458 90 N N 0.872 119.574 118.700 0.003 0.000 2.383 90 N HA 0.028 4.766 4.740 -0.004 0.000 0.192 90 N C 0.649 176.157 175.510 -0.003 0.000 1.141 90 N CA 0.966 54.015 53.050 -0.000 0.000 0.851 90 N CB 0.822 39.306 38.487 -0.004 0.000 0.976 90 N HN 0.578 nan 8.380 nan 0.000 0.465 91 G N -0.052 108.749 108.800 0.002 0.000 2.143 91 G HA2 -0.256 3.702 3.960 -0.004 0.000 0.248 91 G HA3 -0.256 3.702 3.960 -0.004 0.000 0.248 91 G C -0.204 174.682 174.900 -0.024 0.000 0.991 91 G CA 0.130 45.227 45.100 -0.004 0.000 0.689 91 G HN 0.194 nan 8.290 nan 0.000 0.522 92 V N 0.589 120.491 119.914 -0.021 0.000 2.370 92 V HA 0.779 4.896 4.120 -0.004 0.000 0.279 92 V C 0.576 176.646 176.094 -0.039 0.000 1.029 92 V CA -0.173 62.106 62.300 -0.034 0.000 0.870 92 V CB 1.528 33.334 31.823 -0.028 0.000 0.984 92 V HN 1.140 nan 8.190 nan 0.000 0.451 93 A N 6.503 129.285 122.820 -0.065 0.000 2.303 93 A HA 0.791 5.108 4.320 -0.004 0.000 0.320 93 A C -0.625 176.898 177.584 -0.103 0.000 1.192 93 A CA -0.546 51.442 52.037 -0.082 0.000 0.821 93 A CB 0.555 19.490 19.000 -0.109 0.000 1.188 93 A HN 0.603 nan 8.150 nan 0.000 0.492 94 I N 3.478 123.994 120.570 -0.089 0.000 2.325 94 I HA 0.212 4.379 4.170 -0.004 0.000 0.291 94 I C 0.011 176.052 176.117 -0.126 0.000 1.019 94 I CA -0.401 60.846 61.300 -0.090 0.000 1.302 94 I CB 1.027 38.992 38.000 -0.058 0.000 1.401 94 I HN 0.292 nan 8.210 nan 0.000 0.485 95 V N 6.408 126.229 119.914 -0.155 0.000 2.407 95 V HA 0.340 4.458 4.120 -0.004 0.000 0.278 95 V C 0.061 176.085 176.094 -0.116 0.000 1.037 95 V CA -0.300 61.875 62.300 -0.207 0.000 0.900 95 V CB 1.487 33.124 31.823 -0.309 0.000 0.983 95 V HN 0.670 nan 8.190 nan 0.000 0.459 96 D N 5.311 125.658 120.400 -0.089 0.000 2.337 96 D HA 0.411 5.049 4.640 -0.004 0.000 0.238 96 D C -1.136 175.157 176.300 -0.013 0.000 1.331 96 D CA -0.136 53.839 54.000 -0.042 0.000 0.967 96 D CB 0.960 41.739 40.800 -0.035 0.000 1.382 96 D HN 0.414 nan 8.370 nan 0.000 0.549 97 I N 1.905 122.483 120.570 0.013 0.000 2.582 97 I HA 0.401 4.569 4.170 -0.004 0.000 0.292 97 I C -0.313 175.836 176.117 0.054 0.000 1.066 97 I CA -1.022 60.309 61.300 0.052 0.000 1.053 97 I CB 2.596 40.667 38.000 0.118 0.000 1.241 97 I HN -0.045 nan 8.210 nan 0.000 0.421 98 V N 4.004 123.948 119.914 0.050 0.000 2.459 98 V HA 0.448 4.566 4.120 -0.004 0.000 0.295 98 V C -0.959 175.168 176.094 0.055 0.000 1.029 98 V CA -0.419 61.912 62.300 0.051 0.000 0.874 98 V CB 1.909 33.751 31.823 0.032 0.000 0.985 98 V HN 0.721 nan 8.190 nan 0.000 0.438 99 D N 4.594 125.033 120.400 0.065 0.000 2.787 99 D HA 0.549 5.186 4.640 -0.004 0.000 0.246 99 D C -1.931 174.386 176.300 0.029 0.000 1.150 99 D CA -1.400 52.633 54.000 0.055 0.000 0.864 99 D CB 3.169 44.022 40.800 0.087 0.000 1.481 99 D HN 0.279 nan 8.370 nan 0.000 0.509 100 P HA 0.070 nan 4.420 nan 0.000 0.240 100 P C 0.944 178.186 177.300 -0.096 0.000 1.190 100 P CA 0.318 63.393 63.100 -0.042 0.000 0.781 100 P CB 0.702 32.372 31.700 -0.050 0.000 0.931 101 L N -0.330 120.843 121.223 -0.084 0.000 2.316 101 L HA 0.201 4.539 4.340 -0.004 0.000 0.207 101 L C 1.706 178.526 176.870 -0.084 0.000 1.070 101 L CA -0.010 54.732 54.840 -0.162 0.000 0.820 101 L CB -0.329 41.662 42.059 -0.113 0.000 0.992 101 L HN -0.110 nan 8.230 nan 0.000 0.466 102 I N -1.106 119.494 120.570 0.049 0.000 2.882 102 I HA 0.295 4.462 4.170 -0.004 0.000 0.286 102 I C 0.354 176.546 176.117 0.125 0.000 1.139 102 I CA -0.139 61.250 61.300 0.148 0.000 1.379 102 I CB 1.056 39.149 38.000 0.154 0.000 1.410 102 I HN 0.077 nan 8.210 nan 0.000 0.594 103 S N 4.291 120.089 115.700 0.164 0.000 2.685 103 S HA 0.569 5.036 4.470 -0.004 0.000 0.282 103 S C -0.202 174.438 174.600 0.066 0.000 1.159 103 S CA -0.965 57.308 58.200 0.123 0.000 0.833 103 S CB 1.741 65.040 63.200 0.165 0.000 1.151 103 S HN 0.736 nan 8.310 nan 0.000 0.485 104 L N 1.341 122.594 121.223 0.050 0.000 2.808 104 L HA 0.406 4.744 4.340 -0.004 0.000 0.246 104 L C 0.152 177.029 176.870 0.010 0.000 1.153 104 L CA -0.065 54.780 54.840 0.008 0.000 0.956 104 L CB 0.304 42.375 42.059 0.021 0.000 1.270 104 L HN 0.882 nan 8.230 nan 0.000 0.528 105 S N -1.510 114.212 115.700 0.036 0.000 2.537 105 S HA 0.802 5.270 4.470 -0.004 0.000 0.271 105 S C -0.196 174.437 174.600 0.055 0.000 1.148 105 S CA -0.172 58.046 58.200 0.030 0.000 0.868 105 S CB 2.295 65.510 63.200 0.025 0.000 1.115 105 S HN 0.346 nan 8.310 nan 0.000 0.461 106 G N 2.213 111.033 108.800 0.033 0.000 2.568 106 G HA2 -0.200 3.757 3.960 -0.004 0.000 0.222 106 G HA3 -0.200 3.757 3.960 -0.004 0.000 0.222 106 G C 0.496 175.407 174.900 0.018 0.000 1.321 106 G CA 0.749 45.869 45.100 0.034 0.000 0.893 106 G HN 1.357 nan 8.290 nan 0.000 0.569 107 E N -0.827 119.354 120.200 -0.031 0.000 2.097 107 E HA -0.156 4.191 4.350 -0.004 0.000 0.196 107 E C 1.863 178.347 176.600 -0.193 0.000 1.000 107 E CA 2.220 58.505 56.400 -0.192 0.000 0.804 107 E CB -0.203 29.258 29.700 -0.398 0.000 0.740 107 E HN 0.604 nan 8.360 nan 0.000 0.454 108 Y N 0.742 121.129 120.300 0.145 0.000 2.471 108 Y HA 0.235 4.783 4.550 -0.004 0.000 0.286 108 Y C 0.807 176.851 175.900 0.241 0.000 1.188 108 Y CA 0.074 58.316 58.100 0.236 0.000 1.286 108 Y CB 0.239 38.773 38.460 0.123 0.000 1.072 108 Y HN -0.093 nan 8.280 nan 0.000 0.517 109 S N 1.319 117.118 115.700 0.165 0.000 2.549 109 S HA 0.084 4.552 4.470 -0.004 0.000 0.286 109 S C 1.197 175.687 174.600 -0.184 0.000 1.314 109 S CA -0.341 57.863 58.200 0.007 0.000 1.062 109 S CB 0.106 63.282 63.200 -0.040 0.000 0.865 109 S HN 0.499 nan 8.310 nan 0.000 0.498 110 I N 3.344 123.791 120.570 -0.204 0.000 3.956 110 I HA 0.387 4.554 4.170 -0.004 0.000 0.333 110 I C -0.069 175.841 176.117 -0.345 0.000 1.302 110 I CA -0.506 60.584 61.300 -0.350 0.000 1.122 110 I CB 0.059 37.895 38.000 -0.273 0.000 1.013 110 I HN 0.383 nan 8.210 nan 0.000 0.405 111 I N 3.823 124.234 120.570 -0.264 0.000 2.683 111 I HA 0.077 4.244 4.170 -0.004 0.000 0.286 111 I C 1.541 177.548 176.117 -0.184 0.000 1.175 111 I CA 1.464 62.640 61.300 -0.208 0.000 1.429 111 I CB -0.280 37.641 38.000 -0.132 0.000 1.371 111 I HN 0.626 nan 8.210 nan 0.000 0.569 112 G N 6.051 114.761 108.800 -0.150 0.000 2.159 112 G HA2 -0.254 3.704 3.960 -0.004 0.000 0.256 112 G HA3 -0.254 3.704 3.960 -0.004 0.000 0.256 112 G C 0.574 175.400 174.900 -0.123 0.000 0.977 112 G CA -0.062 44.972 45.100 -0.111 0.000 0.652 112 G HN 0.618 nan 8.290 nan 0.000 0.531 113 R N -0.765 119.623 120.500 -0.186 0.000 2.867 113 R HA 0.731 5.069 4.340 -0.004 0.000 0.227 113 R C -0.569 175.663 176.300 -0.113 0.000 1.372 113 R CA -0.337 55.651 56.100 -0.185 0.000 1.083 113 R CB 0.609 30.700 30.300 -0.349 0.000 1.596 113 R HN 0.116 nan 8.270 nan 0.000 0.522 114 T N 1.360 115.875 114.554 -0.064 0.000 2.812 114 T HA 0.307 4.654 4.350 -0.004 0.000 0.282 114 T C -0.719 173.978 174.700 -0.004 0.000 0.990 114 T CA -0.591 61.498 62.100 -0.018 0.000 0.960 114 T CB 1.319 70.197 68.868 0.016 0.000 0.948 114 T HN 0.189 nan 8.240 nan 0.000 0.438 115 M N 4.358 123.947 119.600 -0.019 0.000 2.146 115 M HA 0.471 4.949 4.480 -0.004 0.000 0.357 115 M C -1.112 175.155 176.300 -0.056 0.000 1.261 115 M CA -0.472 54.800 55.300 -0.046 0.000 1.106 115 M CB 0.363 32.984 32.600 0.035 0.000 1.612 115 M HN 0.351 nan 8.290 nan 0.000 0.470 116 V N 5.433 125.293 119.914 -0.090 0.000 2.604 116 V HA 0.599 4.716 4.120 -0.004 0.000 0.305 116 V C -0.971 175.053 176.094 -0.117 0.000 1.043 116 V CA -0.984 61.218 62.300 -0.162 0.000 0.888 116 V CB 1.932 33.546 31.823 -0.349 0.000 0.995 116 V HN 0.608 nan 8.190 nan 0.000 0.429 117 V N 4.873 124.743 119.914 -0.073 0.000 2.435 117 V HA 0.557 4.674 4.120 -0.004 0.000 0.290 117 V C -0.326 175.709 176.094 -0.099 0.000 1.030 117 V CA -0.209 62.115 62.300 0.040 0.000 0.881 117 V CB 1.265 33.148 31.823 0.100 0.000 0.983 117 V HN 0.895 nan 8.190 nan 0.000 0.445 118 H N 3.471 122.605 119.070 0.106 0.000 2.559 118 H HA 0.316 4.870 4.556 -0.003 0.000 0.343 118 H C 0.635 176.096 175.328 0.222 0.000 1.209 118 H CA -0.045 56.081 56.048 0.130 0.000 1.287 118 H CB 1.961 31.801 29.762 0.130 0.000 1.650 118 H HN 0.823 nan 8.280 nan 0.000 0.567 119 E N 0.874 121.276 120.200 0.335 0.000 2.072 119 E HA -0.070 4.277 4.350 -0.004 0.000 0.191 119 E C -0.312 176.450 176.600 0.270 0.000 0.985 119 E CA 1.108 57.683 56.400 0.292 0.000 0.801 119 E CB 0.395 30.201 29.700 0.178 0.000 0.750 119 E HN 0.377 nan 8.360 nan 0.000 0.452 120 K N 0.267 120.768 120.400 0.170 0.000 2.350 120 K HA 0.391 4.709 4.320 -0.004 0.000 0.241 120 K C -2.682 173.920 176.600 0.003 0.000 0.994 120 K CA -2.426 53.873 56.287 0.021 0.000 0.839 120 K CB 1.736 34.253 32.500 0.029 0.000 1.244 120 K HN -0.155 nan 8.250 nan 0.000 0.443 121 P HA -0.079 nan 4.420 nan 0.000 0.267 121 P C -0.982 176.353 177.300 0.059 0.000 1.200 121 P CA 0.027 63.122 63.100 -0.008 0.000 0.772 121 P CB 0.397 32.081 31.700 -0.026 0.000 0.855 122 D N 1.710 122.182 120.400 0.119 0.000 2.317 122 D HA 0.003 4.641 4.640 -0.004 0.000 0.252 122 D C 0.404 176.793 176.300 0.148 0.000 1.174 122 D CA -0.191 53.928 54.000 0.197 0.000 0.866 122 D CB 0.436 41.449 40.800 0.355 0.000 1.127 122 D HN 0.307 nan 8.370 nan 0.000 0.467 123 D N 3.903 124.379 120.400 0.127 0.000 2.336 123 D HA -0.063 4.575 4.640 -0.004 0.000 0.229 123 D C 1.089 177.450 176.300 0.101 0.000 1.061 123 D CA -0.127 53.926 54.000 0.089 0.000 0.875 123 D CB -0.612 40.222 40.800 0.056 0.000 0.904 123 D HN 0.560 nan 8.370 nan 0.000 0.525 124 L N -1.232 120.083 121.223 0.154 0.000 3.843 124 L HA -0.234 4.104 4.340 -0.004 0.000 0.411 124 L C 1.300 178.198 176.870 0.045 0.000 1.205 124 L CA 0.200 55.082 54.840 0.070 0.000 0.945 124 L CB -2.297 39.775 42.059 0.022 0.000 1.929 124 L HN 0.421 nan 8.230 nan 0.000 0.934 125 G N -0.241 108.665 108.800 0.176 0.000 2.148 125 G HA2 -0.333 3.625 3.960 -0.004 0.000 0.254 125 G HA3 -0.333 3.625 3.960 -0.004 0.000 0.254 125 G C 0.689 175.619 174.900 0.050 0.000 0.981 125 G CA 0.612 45.793 45.100 0.134 0.000 0.670 125 G HN 0.574 nan 8.290 nan 0.000 0.528 126 R N -0.192 120.333 120.500 0.042 0.000 2.509 126 R HA 0.318 4.655 4.340 -0.004 0.000 0.300 126 R C 2.346 178.658 176.300 0.020 0.000 0.985 126 R CA 0.423 56.535 56.100 0.020 0.000 1.092 126 R CB 0.371 30.679 30.300 0.013 0.000 1.237 126 R HN 0.268 nan 8.270 nan 0.000 0.546 127 G N 0.169 108.984 108.800 0.025 0.000 2.448 127 G HA2 0.003 3.961 3.960 -0.004 0.000 0.218 127 G HA3 0.003 3.961 3.960 -0.004 0.000 0.218 127 G C 1.075 175.981 174.900 0.010 0.000 1.135 127 G CA 0.781 45.891 45.100 0.017 0.000 0.784 127 G HN 0.437 nan 8.290 nan 0.000 0.543 128 G N -0.226 108.579 108.800 0.009 0.000 2.175 128 G HA2 -0.263 3.694 3.960 -0.004 0.000 0.244 128 G HA3 -0.263 3.694 3.960 -0.004 0.000 0.244 128 G C 0.244 175.146 174.900 0.003 0.000 0.982 128 G CA 0.465 45.568 45.100 0.005 0.000 0.641 128 G HN 0.989 nan 8.290 nan 0.000 0.527 129 N N -0.261 118.440 118.700 0.002 0.000 2.563 129 N HA 0.480 5.218 4.740 -0.004 0.000 0.288 129 N C 0.851 176.360 175.510 -0.002 0.000 1.246 129 N CA -0.367 52.682 53.050 -0.000 0.000 0.946 129 N CB 0.701 39.187 38.487 -0.002 0.000 1.213 129 N HN 0.101 nan 8.380 nan 0.000 0.578 130 E N -0.671 119.527 120.200 -0.004 0.000 2.106 130 E HA -0.218 4.130 4.350 -0.004 0.000 0.192 130 E C 0.817 177.409 176.600 -0.014 0.000 0.984 130 E CA 0.862 57.259 56.400 -0.005 0.000 0.806 130 E CB 0.110 29.807 29.700 -0.004 0.000 0.750 130 E HN 0.656 nan 8.360 nan 0.000 0.458 131 E N 0.479 120.667 120.200 -0.021 0.000 2.118 131 E HA -0.172 4.175 4.350 -0.004 0.000 0.195 131 E C 1.925 178.488 176.600 -0.062 0.000 0.992 131 E CA 1.359 57.734 56.400 -0.041 0.000 0.804 131 E CB -0.426 29.253 29.700 -0.035 0.000 0.741 131 E HN 0.108 nan 8.360 nan 0.000 0.458 132 S N -0.920 114.759 115.700 -0.034 0.000 2.383 132 S HA -0.194 4.274 4.470 -0.004 0.000 0.229 132 S C 1.977 176.580 174.600 0.004 0.000 1.030 132 S CA 2.154 60.343 58.200 -0.019 0.000 1.002 132 S CB -0.812 62.397 63.200 0.014 0.000 0.829 132 S HN 0.609 nan 8.310 nan 0.000 0.467 133 T N -1.692 112.868 114.554 0.010 0.000 3.163 133 T HA 0.164 4.512 4.350 -0.004 0.000 0.260 133 T C 1.354 176.086 174.700 0.054 0.000 1.156 133 T CA 0.596 62.718 62.100 0.037 0.000 1.072 133 T CB -0.129 68.752 68.868 0.021 0.000 0.937 133 T HN 0.473 nan 8.240 nan 0.000 0.528 134 K N 0.481 120.864 120.400 -0.027 0.000 2.344 134 K HA 0.137 4.455 4.320 -0.004 0.000 0.200 134 K C 1.925 178.360 176.600 -0.274 0.000 1.132 134 K CA 1.076 57.336 56.287 -0.044 0.000 0.935 134 K CB 0.661 33.114 32.500 -0.077 0.000 1.089 134 K HN 0.483 nan 8.250 nan 0.000 0.496 135 T N -3.856 110.396 114.554 -0.504 0.000 3.186 135 T HA 0.204 4.552 4.350 -0.004 0.000 0.292 135 T C 1.152 175.428 174.700 -0.707 0.000 0.915 135 T CA 0.401 62.113 62.100 -0.647 0.000 0.902 135 T CB 0.997 69.675 68.868 -0.317 0.000 1.192 135 T HN 0.268 nan 8.240 nan 0.000 0.563 136 G N 2.844 111.262 108.800 -0.638 0.000 2.168 136 G HA2 -0.347 3.611 3.960 -0.004 0.000 0.257 136 G HA3 -0.347 3.611 3.960 -0.004 0.000 0.257 136 G C 0.450 175.324 174.900 -0.045 0.000 0.997 136 G CA 0.236 45.254 45.100 -0.137 0.000 0.708 136 G HN 0.705 nan 8.290 nan 0.000 0.520 137 N N -2.360 116.288 118.700 -0.088 0.000 2.741 137 N HA -0.291 4.446 4.740 -0.004 0.000 0.250 137 N C 1.582 177.075 175.510 -0.027 0.000 1.115 137 N CA 1.484 54.508 53.050 -0.043 0.000 0.724 137 N CB -1.355 37.124 38.487 -0.013 0.000 1.090 137 N HN 1.532 nan 8.380 nan 0.000 0.558 138 A N 0.171 122.954 122.820 -0.061 0.000 2.125 138 A HA 0.293 4.611 4.320 -0.004 0.000 0.219 138 A C 1.692 179.268 177.584 -0.013 0.000 1.156 138 A CA 2.225 54.226 52.037 -0.061 0.000 0.671 138 A CB -0.430 18.465 19.000 -0.175 0.000 0.794 138 A HN 1.211 nan 8.150 nan 0.000 0.459 139 G N -0.644 108.152 108.800 -0.007 0.000 2.528 139 G HA2 -0.184 3.773 3.960 -0.004 0.000 0.262 139 G HA3 -0.184 3.773 3.960 -0.004 0.000 0.262 139 G C 0.509 175.549 174.900 0.233 0.000 1.200 139 G CA 0.870 46.024 45.100 0.089 0.000 0.951 139 G HN 1.837 nan 8.290 nan 0.000 0.566 140 S N -0.105 115.721 115.700 0.210 0.000 2.608 140 S HA 0.563 5.030 4.470 -0.004 0.000 0.261 140 S C 0.432 175.174 174.600 0.236 0.000 1.314 140 S CA 0.394 58.709 58.200 0.193 0.000 0.992 140 S CB 1.031 64.295 63.200 0.107 0.000 0.935 140 S HN 0.815 nan 8.310 nan 0.000 0.564 141 R N 1.434 121.978 120.500 0.075 0.000 2.280 141 R HA 0.339 4.676 4.340 -0.004 0.000 0.326 141 R C 0.620 176.878 176.300 -0.069 0.000 1.080 141 R CA -0.275 55.758 56.100 -0.112 0.000 1.002 141 R CB 0.251 30.448 30.300 -0.172 0.000 1.136 141 R HN 0.631 nan 8.270 nan 0.000 0.509 142 L N 1.361 122.550 121.223 -0.056 0.000 2.083 142 L HA -0.016 4.321 4.340 -0.004 0.000 0.209 142 L C 0.899 177.736 176.870 -0.055 0.000 1.083 142 L CA 1.045 55.863 54.840 -0.038 0.000 0.752 142 L CB -0.097 41.941 42.059 -0.035 0.000 0.899 142 L HN 0.597 nan 8.230 nan 0.000 0.433 143 A N -1.514 121.259 122.820 -0.078 0.000 2.605 143 A HA 0.590 4.907 4.320 -0.004 0.000 0.294 143 A C -1.150 176.392 177.584 -0.070 0.000 1.062 143 A CA -0.517 51.484 52.037 -0.060 0.000 0.682 143 A CB 1.099 20.073 19.000 -0.044 0.000 1.278 143 A HN 0.231 nan 8.150 nan 0.000 0.410 144 c N -0.709 117.861 118.600 -0.051 0.000 3.321 144 c HA 1.059 5.626 4.570 -0.004 0.000 0.329 144 c C 0.083 174.161 174.090 -0.020 0.000 1.394 144 c CA -0.018 56.282 56.329 -0.048 0.000 1.291 144 c CB 1.224 43.682 42.510 -0.087 0.000 1.606 144 c HN 2.534 nan 8.230 nan 0.000 0.463 145 G N -0.118 108.677 108.800 -0.008 0.000 2.646 145 G HA2 0.629 4.587 3.960 -0.004 0.000 0.291 145 G HA3 0.629 4.587 3.960 -0.004 0.000 0.291 145 G C -1.566 173.332 174.900 -0.002 0.000 1.445 145 G CA -0.491 44.609 45.100 0.000 0.000 0.814 145 G HN 1.349 nan 8.290 nan 0.000 0.495 146 V N 1.231 121.141 119.914 -0.006 0.000 2.614 146 V HA 0.258 4.376 4.120 -0.004 0.000 0.291 146 V C 0.651 176.727 176.094 -0.029 0.000 1.049 146 V CA -0.275 62.013 62.300 -0.022 0.000 1.038 146 V CB 1.103 32.916 31.823 -0.018 0.000 0.980 146 V HN 0.521 nan 8.190 nan 0.000 0.481 147 I N 4.411 124.934 120.570 -0.077 0.000 2.452 147 I HA 0.422 4.589 4.170 -0.004 0.000 0.287 147 I C 0.978 177.037 176.117 -0.096 0.000 1.079 147 I CA 0.577 61.803 61.300 -0.123 0.000 1.387 147 I CB 0.444 38.251 38.000 -0.323 0.000 1.404 147 I HN 0.742 nan 8.210 nan 0.000 0.522 148 G N 6.413 115.189 108.800 -0.041 0.000 2.473 148 G HA2 0.671 4.628 3.960 -0.004 0.000 0.321 148 G HA3 0.671 4.628 3.960 -0.004 0.000 0.321 148 G C -0.475 174.423 174.900 -0.003 0.000 1.200 148 G CA -0.861 44.226 45.100 -0.022 0.000 0.963 148 G HN 0.491 nan 8.290 nan 0.000 0.483 149 I N 1.275 121.843 120.570 -0.003 0.000 2.598 149 I HA 0.290 4.457 4.170 -0.004 0.000 0.284 149 I C 0.963 177.104 176.117 0.039 0.000 1.140 149 I CA 0.200 61.509 61.300 0.015 0.000 1.420 149 I CB 0.946 38.950 38.000 0.006 0.000 1.387 149 I HN 0.479 nan 8.210 nan 0.000 0.553 150 A N 7.115 129.973 122.820 0.063 0.000 2.320 150 A HA 0.498 4.815 4.320 -0.004 0.000 0.334 150 A C -0.033 177.587 177.584 0.060 0.000 1.147 150 A CA -0.765 51.319 52.037 0.078 0.000 0.820 150 A CB 1.072 20.148 19.000 0.128 0.000 1.218 150 A HN 0.746 nan 8.150 nan 0.000 0.482 151 K N 0.000 120.432 120.400 0.053 0.000 2.780 151 K HA 0.000 4.318 4.320 -0.004 0.000 0.191 151 K CA 0.000 56.310 56.287 0.038 0.000 0.838 151 K CB 0.000 32.519 32.500 0.031 0.000 1.064 151 K HN 0.000 nan 8.250 nan 0.000 0.543