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 2dbo_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRAVIQRVKK SWVEVDGKVV GSINEGLNVF LGVRKGDTEE DIEKLVNKIL DATA SEQUENCE NLRIFEDERG KFQYSVLDIK GEILVVSQFT LYANVKKGRR PSFEEAEEPK DATA SEQUENCE RAKELYEKFV DKIKESGLKV ETGIFGAMMD VFIENWGPVT IIIDSREI 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.465 176.300 0.275 0.000 1.140 1 M CA 0.000 55.473 55.300 0.288 0.000 0.988 1 M CB 0.000 32.707 32.600 0.179 0.000 1.302 2 R N 2.161 122.765 120.500 0.174 0.000 2.771 2 R HA 0.972 5.310 4.340 -0.004 0.000 0.274 2 R C -2.093 174.176 176.300 -0.051 0.000 0.987 2 R CA -0.394 55.684 56.100 -0.037 0.000 0.908 2 R CB 2.582 32.639 30.300 -0.406 0.000 1.213 2 R HN 0.795 nan 8.270 nan 0.000 0.468 3 A N 2.297 125.101 122.820 -0.028 0.000 2.488 3 A HA 0.526 4.844 4.320 -0.004 0.000 0.298 3 A C -1.615 175.998 177.584 0.048 0.000 1.044 3 A CA -0.563 51.486 52.037 0.021 0.000 0.693 3 A CB 2.097 21.134 19.000 0.061 0.000 1.272 3 A HN 0.367 nan 8.150 nan 0.000 0.402 4 V N 3.720 123.706 119.914 0.121 0.000 2.334 4 V HA 0.437 4.555 4.120 -0.004 0.000 0.281 4 V C -0.167 176.025 176.094 0.164 0.000 1.016 4 V CA -0.230 62.160 62.300 0.149 0.000 0.832 4 V CB 1.025 32.972 31.823 0.206 0.000 0.999 4 V HN 0.787 nan 8.190 nan 0.000 0.439 5 I N 4.336 124.960 120.570 0.090 0.000 2.339 5 I HA 0.587 4.754 4.170 -0.004 0.000 0.290 5 I C -0.418 175.713 176.117 0.024 0.000 0.994 5 I CA -0.187 61.144 61.300 0.052 0.000 1.191 5 I CB 1.338 39.379 38.000 0.068 0.000 1.343 5 I HN 0.596 nan 8.210 nan 0.000 0.458 6 Q N 6.995 126.791 119.800 -0.007 0.000 2.333 6 Q HA 0.391 4.729 4.340 -0.004 0.000 0.265 6 Q C -0.667 175.328 176.000 -0.010 0.000 0.989 6 Q CA -0.783 55.014 55.803 -0.009 0.000 0.842 6 Q CB 2.290 31.024 28.738 -0.006 0.000 1.262 6 Q HN 0.625 nan 8.270 nan 0.000 0.451 7 R N 2.359 122.827 120.500 -0.054 0.000 2.421 7 R HA 0.182 4.520 4.340 -0.004 0.000 0.305 7 R C -0.363 175.989 176.300 0.086 0.000 1.039 7 R CA -0.037 56.016 56.100 -0.078 0.000 1.003 7 R CB 0.188 30.295 30.300 -0.322 0.000 0.959 7 R HN 0.508 nan 8.270 nan 0.000 0.427 8 V N 1.372 121.400 119.914 0.190 0.000 3.046 8 V HA 0.452 4.569 4.120 -0.004 0.000 0.316 8 V C 0.288 176.566 176.094 0.305 0.000 1.104 8 V CA -0.770 61.665 62.300 0.224 0.000 1.006 8 V CB 2.128 34.044 31.823 0.154 0.000 1.058 8 V HN 0.865 nan 8.190 nan 0.000 0.440 9 K N 0.248 120.784 120.400 0.227 0.000 2.365 9 K HA 0.429 4.747 4.320 -0.004 0.000 0.195 9 K C 0.442 177.109 176.600 0.113 0.000 1.079 9 K CA 0.154 56.517 56.287 0.127 0.000 0.979 9 K CB 0.429 32.921 32.500 -0.014 0.000 0.929 9 K HN 0.796 nan 8.250 nan 0.000 0.523 10 K N -0.155 120.342 120.400 0.161 0.000 2.562 10 K HA 0.257 4.575 4.320 -0.004 0.000 0.267 10 K C -2.047 174.727 176.600 0.289 0.000 0.938 10 K CA -0.595 55.823 56.287 0.218 0.000 0.840 10 K CB 2.184 34.823 32.500 0.232 0.000 1.390 10 K HN -0.033 nan 8.250 nan 0.000 0.428 11 S N 2.936 118.867 115.700 0.385 0.000 2.583 11 S HA 0.656 5.123 4.470 -0.004 0.000 0.294 11 S C -2.308 172.571 174.600 0.466 0.000 1.121 11 S CA -0.686 57.706 58.200 0.320 0.000 0.910 11 S CB 0.368 63.650 63.200 0.137 0.000 1.102 11 S HN 0.647 nan 8.310 nan 0.000 0.451 12 W N 2.757 124.142 121.300 0.142 0.000 3.074 12 W HA 0.810 5.469 4.660 -0.001 0.000 0.332 12 W C -2.260 174.392 176.519 0.222 0.000 1.253 12 W CA -1.060 56.367 57.345 0.137 0.000 1.180 12 W CB 0.517 30.027 29.460 0.083 0.000 1.445 12 W HN 0.451 nan 8.180 nan 0.000 0.573 13 V N 2.369 122.478 119.914 0.325 0.000 2.555 13 V HA 0.545 4.663 4.120 -0.004 0.000 0.302 13 V C -0.440 175.851 176.094 0.328 0.000 1.038 13 V CA -0.822 61.611 62.300 0.221 0.000 0.887 13 V CB 1.343 33.262 31.823 0.159 0.000 0.991 13 V HN 0.610 nan 8.190 nan 0.000 0.434 14 E N 3.437 123.820 120.200 0.305 0.000 2.292 14 E HA 0.713 5.061 4.350 -0.004 0.000 0.272 14 E C -1.936 174.781 176.600 0.195 0.000 0.881 14 E CA -0.843 55.733 56.400 0.293 0.000 0.754 14 E CB 2.449 32.381 29.700 0.388 0.000 1.201 14 E HN 0.286 nan 8.360 nan 0.000 0.425 15 V N 3.190 123.192 119.914 0.147 0.000 2.357 15 V HA 0.194 4.312 4.120 -0.004 0.000 0.284 15 V C -0.207 175.942 176.094 0.092 0.000 1.018 15 V CA -0.551 61.811 62.300 0.103 0.000 0.841 15 V CB 0.832 32.705 31.823 0.083 0.000 0.991 15 V HN 0.940 nan 8.190 nan 0.000 0.437 16 D N 4.152 124.602 120.400 0.083 0.000 3.012 16 D HA -0.212 4.425 4.640 -0.004 0.000 0.222 16 D C 1.290 177.639 176.300 0.083 0.000 1.167 16 D CA 1.688 55.731 54.000 0.071 0.000 0.854 16 D CB -1.212 39.620 40.800 0.054 0.000 1.107 16 D HN 1.394 nan 8.370 nan 0.000 0.421 17 G N 0.075 108.944 108.800 0.115 0.000 2.194 17 G HA2 -0.332 3.626 3.960 -0.004 0.000 0.236 17 G HA3 -0.332 3.626 3.960 -0.004 0.000 0.236 17 G C 0.171 175.134 174.900 0.106 0.000 0.987 17 G CA 0.510 45.680 45.100 0.117 0.000 0.635 17 G HN 0.658 nan 8.290 nan 0.000 0.520 18 K N 0.738 121.199 120.400 0.102 0.000 2.268 18 K HA 0.704 5.021 4.320 -0.004 0.000 0.276 18 K C 0.296 176.970 176.600 0.123 0.000 1.080 18 K CA -0.693 55.647 56.287 0.087 0.000 0.910 18 K CB 2.591 35.131 32.500 0.067 0.000 1.163 18 K HN 0.528 nan 8.250 nan 0.000 0.465 19 V N 4.669 124.659 119.914 0.126 0.000 2.599 19 V HA -0.040 4.078 4.120 -0.004 0.000 0.300 19 V C 0.652 176.830 176.094 0.140 0.000 1.034 19 V CA 0.302 62.713 62.300 0.184 0.000 1.115 19 V CB 0.810 32.696 31.823 0.105 0.000 0.934 19 V HN 0.759 nan 8.190 nan 0.000 0.485 20 V N 3.689 123.706 119.914 0.172 0.000 3.380 20 V HA 0.788 4.906 4.120 -0.004 0.000 0.307 20 V C 0.524 176.701 176.094 0.138 0.000 1.434 20 V CA 0.511 62.891 62.300 0.133 0.000 1.075 20 V CB -0.104 31.796 31.823 0.128 0.000 0.954 20 V HN 1.397 nan 8.190 nan 0.000 0.444 21 G N -0.547 108.353 108.800 0.167 0.000 2.405 21 G HA2 0.494 4.452 3.960 -0.004 0.000 0.312 21 G HA3 0.494 4.452 3.960 -0.004 0.000 0.312 21 G C -1.387 173.638 174.900 0.208 0.000 1.579 21 G CA 0.292 45.487 45.100 0.158 0.000 0.933 21 G HN 0.543 nan 8.290 nan 0.000 0.628 22 S N 0.690 116.481 115.700 0.152 0.000 2.546 22 S HA 0.879 5.346 4.470 -0.004 0.000 0.274 22 S C -0.595 174.076 174.600 0.119 0.000 1.121 22 S CA -0.515 57.789 58.200 0.173 0.000 0.887 22 S CB 1.290 64.522 63.200 0.054 0.000 1.094 22 S HN 1.551 nan 8.310 nan 0.000 0.474 23 I N 0.918 121.575 120.570 0.145 0.000 3.006 23 I HA 0.657 4.825 4.170 -0.004 0.000 0.306 23 I C -0.429 175.752 176.117 0.107 0.000 1.250 23 I CA -1.047 60.315 61.300 0.104 0.000 0.996 23 I CB 1.882 39.948 38.000 0.110 0.000 1.261 23 I HN 0.485 nan 8.210 nan 0.000 0.442 24 N N 1.336 120.078 118.700 0.070 0.000 2.835 24 N HA 0.150 4.888 4.740 -0.004 0.000 0.293 24 N C -0.472 175.092 175.510 0.089 0.000 1.345 24 N CA -0.478 52.607 53.050 0.059 0.000 0.760 24 N CB -0.114 38.381 38.487 0.012 0.000 1.130 24 N HN 0.767 nan 8.380 nan 0.000 0.441 25 E N 0.169 120.409 120.200 0.067 0.000 2.480 25 E HA 0.297 4.645 4.350 -0.004 0.000 0.258 25 E C -0.047 176.645 176.600 0.153 0.000 0.984 25 E CA 0.051 56.527 56.400 0.126 0.000 0.930 25 E CB -0.072 29.676 29.700 0.080 0.000 0.936 25 E HN 0.586 nan 8.360 nan 0.000 0.466 26 G N 3.324 112.298 108.800 0.290 0.000 2.512 26 G HA2 0.169 4.126 3.960 -0.004 0.000 0.181 26 G HA3 0.169 4.126 3.960 -0.004 0.000 0.181 26 G C -1.500 173.643 174.900 0.406 0.000 1.173 26 G CA -0.788 44.495 45.100 0.304 0.000 0.988 26 G HN 0.473 nan 8.290 nan 0.000 0.485 27 L N 1.414 122.802 121.223 0.274 0.000 2.386 27 L HA 0.510 4.848 4.340 -0.004 0.000 0.271 27 L C -0.556 176.375 176.870 0.103 0.000 0.993 27 L CA -0.952 54.007 54.840 0.198 0.000 0.819 27 L CB 2.155 44.339 42.059 0.209 0.000 1.294 27 L HN 0.573 nan 8.230 nan 0.000 0.414 28 N N 2.379 121.098 118.700 0.031 0.000 2.419 28 N HA 0.390 5.128 4.740 -0.004 0.000 0.277 28 N C -1.546 173.895 175.510 -0.115 0.000 1.006 28 N CA -0.274 52.732 53.050 -0.074 0.000 0.923 28 N CB 1.958 40.342 38.487 -0.173 0.000 1.140 28 N HN 0.272 nan 8.380 nan 0.000 0.488 29 V N 4.686 124.546 119.914 -0.091 0.000 2.378 29 V HA 0.399 4.517 4.120 -0.004 0.000 0.288 29 V C -0.623 175.441 176.094 -0.049 0.000 1.016 29 V CA -0.718 61.571 62.300 -0.019 0.000 0.840 29 V CB 0.683 32.590 31.823 0.140 0.000 0.994 29 V HN 0.474 nan 8.190 nan 0.000 0.431 30 F N 5.337 125.300 119.950 0.022 0.000 2.404 30 F HA 0.553 5.078 4.527 -0.004 0.000 0.358 30 F C -0.053 175.714 175.800 -0.054 0.000 1.120 30 F CA -0.694 57.295 58.000 -0.019 0.000 1.144 30 F CB 1.366 40.335 39.000 -0.052 0.000 1.133 30 F HN 0.289 nan 8.300 nan 0.000 0.495 31 L N 3.435 124.759 121.223 0.169 0.000 2.322 31 L HA 0.811 5.149 4.340 -0.004 0.000 0.281 31 L C -0.148 176.745 176.870 0.037 0.000 1.014 31 L CA -0.157 54.681 54.840 -0.002 0.000 0.815 31 L CB 1.666 43.638 42.059 -0.144 0.000 1.247 31 L HN 0.586 nan 8.230 nan 0.000 0.421 32 G N 4.468 113.282 108.800 0.024 0.000 2.626 32 G HA2 0.570 4.527 3.960 -0.004 0.000 0.304 32 G HA3 0.570 4.527 3.960 -0.004 0.000 0.304 32 G C -1.452 173.619 174.900 0.285 0.000 1.385 32 G CA -0.424 44.751 45.100 0.125 0.000 0.957 32 G HN 0.445 nan 8.290 nan 0.000 0.504 33 V N 2.571 122.648 119.914 0.272 0.000 2.509 33 V HA 0.491 4.609 4.120 -0.004 0.000 0.284 33 V C 0.628 176.795 176.094 0.121 0.000 1.047 33 V CA -0.715 61.714 62.300 0.214 0.000 0.952 33 V CB 1.401 33.325 31.823 0.170 0.000 0.988 33 V HN 0.774 nan 8.190 nan 0.000 0.469 34 R N 3.202 123.668 120.500 -0.057 0.000 2.604 34 R HA 0.423 4.761 4.340 -0.004 0.000 0.287 34 R C -0.233 175.955 176.300 -0.188 0.000 0.970 34 R CA -0.839 55.015 56.100 -0.411 0.000 0.946 34 R CB 1.049 30.920 30.300 -0.715 0.000 1.127 34 R HN 0.667 nan 8.270 nan 0.000 0.473 35 K N 1.390 121.682 120.400 -0.180 0.000 2.489 35 K HA 0.071 4.388 4.320 -0.004 0.000 0.278 35 K C 0.710 177.258 176.600 -0.085 0.000 1.000 35 K CA 1.279 57.515 56.287 -0.086 0.000 1.012 35 K CB 0.652 33.112 32.500 -0.067 0.000 0.903 35 K HN 0.929 nan 8.250 nan 0.000 0.485 36 G N 2.611 111.386 108.800 -0.041 0.000 2.475 36 G HA2 -0.249 3.708 3.960 -0.004 0.000 0.209 36 G HA3 -0.249 3.708 3.960 -0.004 0.000 0.209 36 G C -0.285 174.611 174.900 -0.006 0.000 1.127 36 G CA -0.155 44.929 45.100 -0.026 0.000 0.681 36 G HN 0.694 nan 8.290 nan 0.000 0.517 37 D N 2.289 122.684 120.400 -0.008 0.000 2.908 37 D HA 0.396 5.034 4.640 -0.004 0.000 0.215 37 D C 1.160 177.483 176.300 0.039 0.000 1.095 37 D CA 1.861 55.879 54.000 0.029 0.000 0.812 37 D CB 0.676 41.503 40.800 0.045 0.000 1.180 37 D HN 0.892 nan 8.370 nan 0.000 0.512 38 T N -1.366 113.219 114.554 0.052 0.000 2.716 38 T HA 0.324 4.672 4.350 -0.004 0.000 0.286 38 T C 0.909 175.647 174.700 0.063 0.000 1.052 38 T CA -0.819 61.310 62.100 0.048 0.000 1.024 38 T CB 1.275 70.166 68.868 0.037 0.000 1.349 38 T HN 0.189 nan 8.240 nan 0.000 0.525 39 E N 0.318 120.549 120.200 0.051 0.000 2.110 39 E HA -0.156 4.191 4.350 -0.004 0.000 0.193 39 E C 1.777 178.410 176.600 0.056 0.000 0.988 39 E CA 1.267 57.699 56.400 0.052 0.000 0.804 39 E CB -0.113 29.607 29.700 0.034 0.000 0.745 39 E HN 0.828 nan 8.360 nan 0.000 0.458 40 E N 0.889 121.118 120.200 0.048 0.000 2.153 40 E HA -0.202 4.146 4.350 -0.004 0.000 0.194 40 E C 1.087 177.727 176.600 0.066 0.000 0.988 40 E CA 1.294 57.722 56.400 0.047 0.000 0.811 40 E CB 0.089 29.812 29.700 0.038 0.000 0.746 40 E HN 0.202 nan 8.360 nan 0.000 0.466 41 D N 0.200 120.649 120.400 0.082 0.000 2.144 41 D HA -0.143 4.495 4.640 -0.004 0.000 0.199 41 D C 1.845 178.235 176.300 0.150 0.000 0.984 41 D CA 1.150 55.215 54.000 0.108 0.000 0.834 41 D CB -0.010 40.858 40.800 0.113 0.000 0.955 41 D HN 0.251 nan 8.370 nan 0.000 0.465 42 I N 0.837 121.504 120.570 0.162 0.000 2.179 42 I HA -0.224 3.944 4.170 -0.004 0.000 0.242 42 I C 2.426 178.608 176.117 0.109 0.000 1.088 42 I CA 1.032 62.462 61.300 0.215 0.000 1.357 42 I CB -0.193 37.909 38.000 0.170 0.000 1.051 42 I HN 0.018 nan 8.210 nan 0.000 0.409 43 E N 1.360 121.597 120.200 0.061 0.000 2.012 43 E HA -0.248 4.099 4.350 -0.004 0.000 0.197 43 E C 2.162 178.789 176.600 0.044 0.000 1.007 43 E CA 1.466 57.883 56.400 0.028 0.000 0.816 43 E CB -0.216 29.498 29.700 0.024 0.000 0.762 43 E HN 0.433 nan 8.360 nan 0.000 0.451 44 K N 0.266 120.702 120.400 0.060 0.000 2.293 44 K HA -0.195 4.123 4.320 -0.004 0.000 0.204 44 K C 2.017 178.667 176.600 0.083 0.000 1.045 44 K CA 0.756 57.081 56.287 0.063 0.000 0.933 44 K CB -0.058 32.481 32.500 0.064 0.000 0.736 44 K HN 0.017 nan 8.250 nan 0.000 0.463 45 L N -0.428 120.866 121.223 0.120 0.000 2.265 45 L HA -0.023 4.315 4.340 -0.004 0.000 0.195 45 L C 1.866 178.821 176.870 0.143 0.000 1.083 45 L CA 0.989 55.931 54.840 0.170 0.000 0.798 45 L CB -0.309 41.922 42.059 0.286 0.000 0.989 45 L HN -0.194 nan 8.230 nan 0.000 0.472 46 V N 0.798 120.756 119.914 0.074 0.000 2.527 46 V HA -0.343 3.775 4.120 -0.004 0.000 0.255 46 V C 2.307 178.386 176.094 -0.025 0.000 1.081 46 V CA 2.026 64.272 62.300 -0.091 0.000 1.092 46 V CB -1.094 30.569 31.823 -0.266 0.000 0.673 46 V HN 0.545 nan 8.190 nan 0.000 0.470 47 N N 0.024 118.731 118.700 0.011 0.000 2.083 47 N HA -0.116 4.621 4.740 -0.004 0.000 0.190 47 N C 1.815 177.350 175.510 0.041 0.000 1.047 47 N CA 0.984 54.045 53.050 0.019 0.000 0.845 47 N CB -0.179 38.321 38.487 0.022 0.000 1.025 47 N HN 0.087 nan 8.380 nan 0.000 0.428 48 K N 0.448 120.881 120.400 0.056 0.000 2.160 48 K HA -0.056 4.261 4.320 -0.004 0.000 0.206 48 K C 1.702 178.348 176.600 0.077 0.000 1.047 48 K CA 0.731 57.055 56.287 0.062 0.000 0.930 48 K CB -0.577 31.960 32.500 0.063 0.000 0.720 48 K HN 0.259 nan 8.250 nan 0.000 0.450 49 I N 0.081 120.706 120.570 0.092 0.000 2.252 49 I HA -0.205 3.962 4.170 -0.004 0.000 0.245 49 I C 1.862 178.043 176.117 0.107 0.000 1.102 49 I CA 0.776 62.142 61.300 0.111 0.000 1.385 49 I CB -0.412 37.673 38.000 0.142 0.000 1.064 49 I HN -0.006 nan 8.210 nan 0.000 0.414 50 L N 0.343 121.612 121.223 0.076 0.000 2.201 50 L HA -0.093 4.245 4.340 -0.004 0.000 0.212 50 L C 1.593 178.514 176.870 0.085 0.000 1.105 50 L CA 1.599 56.481 54.840 0.070 0.000 0.775 50 L CB -0.921 41.156 42.059 0.029 0.000 0.913 50 L HN 0.340 nan 8.230 nan 0.000 0.440 51 N N -1.041 117.707 118.700 0.079 0.000 2.230 51 N HA 0.102 4.839 4.740 -0.004 0.000 0.202 51 N C 0.365 175.935 175.510 0.100 0.000 1.119 51 N CA -0.060 53.040 53.050 0.082 0.000 0.851 51 N CB 0.685 39.206 38.487 0.057 0.000 0.990 51 N HN 0.228 nan 8.380 nan 0.000 0.497 52 L N 2.503 123.796 121.223 0.117 0.000 2.500 52 L HA 0.091 4.429 4.340 -0.004 0.000 0.272 52 L C 0.345 177.313 176.870 0.163 0.000 1.149 52 L CA -0.181 54.729 54.840 0.117 0.000 0.897 52 L CB 0.406 42.527 42.059 0.105 0.000 1.178 52 L HN -0.170 nan 8.230 nan 0.000 0.473 53 R N 7.152 127.736 120.500 0.140 0.000 2.893 53 R HA 0.090 4.427 4.340 -0.004 0.000 0.243 53 R C 0.594 177.017 176.300 0.204 0.000 1.481 53 R CA 0.055 56.256 56.100 0.168 0.000 1.250 53 R CB -0.369 29.991 30.300 0.099 0.000 1.213 53 R HN 0.732 nan 8.270 nan 0.000 0.609 54 I N -3.183 117.468 120.570 0.136 0.000 4.187 54 I HA 0.259 4.426 4.170 -0.004 0.000 0.326 54 I C 0.030 175.921 176.117 -0.377 0.000 1.302 54 I CA -0.224 61.051 61.300 -0.042 0.000 1.196 54 I CB 0.174 38.069 38.000 -0.174 0.000 1.095 54 I HN -0.086 nan 8.210 nan 0.000 0.411 55 F N 3.543 123.465 119.950 -0.047 0.000 2.410 55 F HA 0.404 4.929 4.527 -0.004 0.000 0.334 55 F C 0.822 176.607 175.800 -0.024 0.000 1.134 55 F CA -0.320 57.643 58.000 -0.061 0.000 1.227 55 F CB 0.630 39.697 39.000 0.111 0.000 1.194 55 F HN 0.192 nan 8.300 nan 0.000 0.571 56 E N -0.136 120.134 120.200 0.118 0.000 2.433 56 E HA 0.550 4.898 4.350 -0.004 0.000 0.273 56 E C -1.828 174.937 176.600 0.275 0.000 0.950 56 E CA -1.034 55.432 56.400 0.110 0.000 0.796 56 E CB 2.282 31.875 29.700 -0.177 0.000 1.330 56 E HN 0.512 nan 8.360 nan 0.000 0.455 57 D N -0.491 120.074 120.400 0.275 0.000 2.726 57 D HA 0.060 4.698 4.640 -0.004 0.000 0.241 57 D C 0.728 177.122 176.300 0.157 0.000 1.150 57 D CA -0.531 53.614 54.000 0.243 0.000 1.089 57 D CB 0.017 40.977 40.800 0.268 0.000 1.260 57 D HN 0.500 nan 8.370 nan 0.000 0.637 58 E N -0.194 120.082 120.200 0.127 0.000 2.481 58 E HA -0.025 4.322 4.350 -0.004 0.000 0.195 58 E C 1.094 177.736 176.600 0.070 0.000 1.047 58 E CA 0.442 56.897 56.400 0.091 0.000 0.867 58 E CB -0.087 29.659 29.700 0.077 0.000 0.858 58 E HN 0.463 nan 8.360 nan 0.000 0.513 59 R N 0.076 120.623 120.500 0.079 0.000 2.282 59 R HA 0.332 4.670 4.340 -0.004 0.000 0.195 59 R C 0.555 176.876 176.300 0.036 0.000 0.909 59 R CA 0.689 56.823 56.100 0.057 0.000 1.039 59 R CB 1.028 31.368 30.300 0.065 0.000 1.015 59 R HN 0.171 nan 8.270 nan 0.000 0.513 60 G N 0.414 109.232 108.800 0.029 0.000 2.633 60 G HA2 0.222 4.179 3.960 -0.004 0.000 0.299 60 G HA3 0.222 4.179 3.960 -0.004 0.000 0.299 60 G C -1.533 173.341 174.900 -0.043 0.000 1.501 60 G CA -0.889 44.209 45.100 -0.005 0.000 0.887 60 G HN -0.099 nan 8.290 nan 0.000 0.561 61 K N 0.233 120.592 120.400 -0.069 0.000 2.087 61 K HA 0.599 4.917 4.320 -0.004 0.000 0.255 61 K C -0.365 176.156 176.600 -0.131 0.000 0.988 61 K CA -0.654 55.489 56.287 -0.239 0.000 0.915 61 K CB 0.944 33.228 32.500 -0.360 0.000 1.043 61 K HN 0.484 nan 8.250 nan 0.000 0.457 62 F N 0.986 120.877 119.950 -0.099 0.000 2.891 62 F HA -0.242 4.283 4.527 -0.004 0.000 0.272 62 F C 0.964 176.691 175.800 -0.121 0.000 1.004 62 F CA 0.892 58.833 58.000 -0.097 0.000 0.938 62 F CB -1.867 37.079 39.000 -0.089 0.000 0.939 62 F HN 0.675 nan 8.300 nan 0.000 0.833 63 Q N -1.988 117.753 119.800 -0.098 0.000 2.171 63 Q HA 0.273 4.611 4.340 -0.004 0.000 0.250 63 Q C -0.450 175.280 176.000 -0.449 0.000 0.791 63 Q CA -0.061 55.550 55.803 -0.320 0.000 0.950 63 Q CB 0.747 29.172 28.738 -0.522 0.000 1.151 63 Q HN 0.492 nan 8.270 nan 0.000 0.480 64 Y N 1.721 122.102 120.300 0.136 0.000 2.446 64 Y HA 0.538 5.086 4.550 -0.004 0.000 0.345 64 Y C 0.250 176.313 175.900 0.271 0.000 0.984 64 Y CA -0.995 57.200 58.100 0.157 0.000 1.058 64 Y CB 2.063 40.600 38.460 0.128 0.000 1.220 64 Y HN 0.118 nan 8.280 nan 0.000 0.455 65 S N 0.284 116.197 115.700 0.355 0.000 2.713 65 S HA 0.262 4.729 4.470 -0.004 0.000 0.277 65 S C 0.859 175.585 174.600 0.210 0.000 1.168 65 S CA -0.458 57.935 58.200 0.322 0.000 0.994 65 S CB 1.383 64.695 63.200 0.185 0.000 1.054 65 S HN 0.648 nan 8.310 nan 0.000 0.555 66 V N 0.839 120.880 119.914 0.212 0.000 2.343 66 V HA -0.107 4.011 4.120 -0.004 0.000 0.247 66 V C 2.044 178.080 176.094 -0.095 0.000 1.051 66 V CA 1.828 64.117 62.300 -0.019 0.000 1.036 66 V CB -1.095 30.817 31.823 0.149 0.000 0.654 66 V HN 0.822 nan 8.190 nan 0.000 0.451 67 L N -0.251 120.969 121.223 -0.005 0.000 1.976 67 L HA -0.170 4.167 4.340 -0.004 0.000 0.209 67 L C 2.529 179.377 176.870 -0.037 0.000 1.071 67 L CA 2.165 56.995 54.840 -0.017 0.000 0.746 67 L CB -1.045 41.022 42.059 0.013 0.000 0.890 67 L HN 0.300 nan 8.230 nan 0.000 0.432 68 D N 0.650 121.055 120.400 0.007 0.000 2.160 68 D HA -0.240 4.398 4.640 -0.004 0.000 0.189 68 D C 1.848 178.088 176.300 -0.100 0.000 1.003 68 D CA 2.214 56.225 54.000 0.020 0.000 0.846 68 D CB -0.305 40.602 40.800 0.179 0.000 0.949 68 D HN 0.540 nan 8.370 nan 0.000 0.446 69 I N -2.379 118.071 120.570 -0.201 0.000 3.564 69 I HA 0.107 4.275 4.170 -0.004 0.000 0.294 69 I C 0.157 176.131 176.117 -0.238 0.000 1.289 69 I CA 0.108 61.228 61.300 -0.300 0.000 1.325 69 I CB -0.318 37.396 38.000 -0.476 0.000 1.039 69 I HN -0.161 nan 8.210 nan 0.000 0.474 70 K N 1.570 121.864 120.400 -0.177 0.000 3.257 70 K HA -0.135 4.182 4.320 -0.004 0.000 0.270 70 K C 0.681 177.201 176.600 -0.132 0.000 0.984 70 K CA 0.398 56.611 56.287 -0.123 0.000 0.739 70 K CB -1.948 30.496 32.500 -0.093 0.000 1.351 70 K HN 0.758 nan 8.250 nan 0.000 0.463 71 G N 0.727 109.419 108.800 -0.179 0.000 2.580 71 G HA2 0.331 4.289 3.960 -0.004 0.000 0.278 71 G HA3 0.331 4.289 3.960 -0.004 0.000 0.278 71 G C -0.404 174.473 174.900 -0.039 0.000 1.212 71 G CA -0.561 44.454 45.100 -0.141 0.000 0.939 71 G HN 0.275 nan 8.290 nan 0.000 0.513 72 E N -1.240 118.967 120.200 0.011 0.000 2.248 72 E HA 0.514 4.862 4.350 -0.004 0.000 0.272 72 E C -0.512 176.135 176.600 0.078 0.000 1.008 72 E CA -0.278 56.146 56.400 0.040 0.000 0.856 72 E CB 2.021 31.748 29.700 0.045 0.000 1.120 72 E HN 0.254 nan 8.360 nan 0.000 0.397 73 I N 2.574 123.188 120.570 0.073 0.000 2.545 73 I HA 0.312 4.480 4.170 -0.004 0.000 0.292 73 I C -0.979 175.193 176.117 0.092 0.000 1.040 73 I CA -0.695 60.660 61.300 0.092 0.000 1.068 73 I CB 1.479 39.530 38.000 0.085 0.000 1.251 73 I HN 0.260 nan 8.210 nan 0.000 0.424 74 L N 7.261 128.540 121.223 0.094 0.000 2.342 74 L HA 0.557 4.895 4.340 -0.004 0.000 0.276 74 L C -1.148 175.775 176.870 0.087 0.000 0.997 74 L CA -0.671 54.224 54.840 0.091 0.000 0.838 74 L CB 1.588 43.694 42.059 0.079 0.000 1.224 74 L HN 0.309 nan 8.230 nan 0.000 0.416 75 V N 5.545 125.544 119.914 0.140 0.000 2.407 75 V HA 0.417 4.535 4.120 -0.004 0.000 0.278 75 V C -0.019 176.213 176.094 0.229 0.000 1.037 75 V CA -0.485 61.931 62.300 0.195 0.000 0.900 75 V CB 1.730 33.716 31.823 0.272 0.000 0.983 75 V HN 0.463 nan 8.190 nan 0.000 0.459 76 V N 3.684 123.714 119.914 0.193 0.000 2.483 76 V HA 0.355 4.472 4.120 -0.004 0.000 0.297 76 V C 0.285 176.533 176.094 0.256 0.000 1.027 76 V CA -0.441 61.985 62.300 0.211 0.000 0.855 76 V CB 2.084 33.971 31.823 0.106 0.000 0.995 76 V HN 0.929 nan 8.190 nan 0.000 0.424 77 S N 3.690 119.478 115.700 0.146 0.000 2.558 77 S HA 0.236 4.703 4.470 -0.004 0.000 0.288 77 S C -0.166 174.441 174.600 0.012 0.000 1.318 77 S CA 0.249 58.442 58.200 -0.012 0.000 1.056 77 S CB 0.499 63.471 63.200 -0.380 0.000 0.853 77 S HN 0.813 nan 8.310 nan 0.000 0.505 78 Q N 4.088 123.890 119.800 0.003 0.000 3.891 78 Q HA 0.240 4.578 4.340 -0.004 0.000 0.190 78 Q C 0.009 175.916 176.000 -0.154 0.000 0.886 78 Q CA -0.446 55.288 55.803 -0.115 0.000 0.747 78 Q CB -0.320 28.308 28.738 -0.185 0.000 1.476 78 Q HN 0.769 nan 8.270 nan 0.000 0.452 79 F N 0.149 119.972 119.950 -0.213 0.000 2.373 79 F HA -0.020 4.504 4.527 -0.005 0.000 0.300 79 F C 1.479 177.152 175.800 -0.213 0.000 1.080 79 F CA 1.410 59.306 58.000 -0.172 0.000 1.417 79 F CB -0.340 38.515 39.000 -0.241 0.000 1.070 79 F HN 0.372 nan 8.300 nan 0.000 0.546 80 T N -1.481 112.312 114.554 -1.269 0.000 3.163 80 T HA 0.043 4.390 4.350 -0.004 0.000 0.260 80 T C 1.576 176.039 174.700 -0.395 0.000 1.156 80 T CA 0.676 62.172 62.100 -1.006 0.000 1.072 80 T CB -0.839 67.506 68.868 -0.872 0.000 0.937 80 T HN 0.544 nan 8.240 nan 0.000 0.528 81 L N -0.975 120.041 121.223 -0.344 0.000 2.465 81 L HA 0.134 4.471 4.340 -0.004 0.000 0.224 81 L C 0.795 177.441 176.870 -0.373 0.000 1.145 81 L CA 0.798 55.434 54.840 -0.340 0.000 0.834 81 L CB -0.294 41.542 42.059 -0.372 0.000 0.944 81 L HN 0.312 nan 8.230 nan 0.000 0.451 82 Y N 0.120 120.417 120.300 -0.004 0.000 2.833 82 Y HA 0.401 4.948 4.550 -0.004 0.000 0.339 82 Y C 0.828 176.836 175.900 0.180 0.000 1.032 82 Y CA -0.923 57.224 58.100 0.078 0.000 1.450 82 Y CB -0.068 38.454 38.460 0.103 0.000 1.296 82 Y HN -0.054 nan 8.280 nan 0.000 0.535 83 A N 1.022 123.975 122.820 0.223 0.000 2.363 83 A HA 0.332 4.650 4.320 -0.004 0.000 0.270 83 A C 0.013 177.582 177.584 -0.026 0.000 1.121 83 A CA -0.434 51.699 52.037 0.160 0.000 0.800 83 A CB 0.223 19.330 19.000 0.179 0.000 1.052 83 A HN 0.382 nan 8.150 nan 0.000 0.493 84 N N 2.091 120.690 118.700 -0.168 0.000 2.444 84 N HA 0.313 5.051 4.740 -0.004 0.000 0.262 84 N C 0.010 175.421 175.510 -0.165 0.000 0.974 84 N CA -0.246 52.730 53.050 -0.123 0.000 0.933 84 N CB 1.675 40.097 38.487 -0.109 0.000 1.137 84 N HN 0.599 nan 8.380 nan 0.000 0.498 85 V N 1.365 121.214 119.914 -0.108 0.000 3.214 85 V HA 0.350 4.467 4.120 -0.004 0.000 0.330 85 V C 1.417 177.468 176.094 -0.073 0.000 1.403 85 V CA -0.251 61.989 62.300 -0.100 0.000 1.143 85 V CB 0.109 31.884 31.823 -0.080 0.000 1.098 85 V HN 0.317 nan 8.190 nan 0.000 0.463 86 K N 2.220 122.581 120.400 -0.066 0.000 2.147 86 K HA -0.093 4.225 4.320 -0.004 0.000 0.205 86 K C 1.337 177.909 176.600 -0.046 0.000 1.049 86 K CA 1.794 58.052 56.287 -0.048 0.000 0.936 86 K CB 0.035 32.512 32.500 -0.039 0.000 0.722 86 K HN 0.749 nan 8.250 nan 0.000 0.446 87 K N -0.625 119.741 120.400 -0.055 0.000 3.784 87 K HA 0.236 4.553 4.320 -0.004 0.000 0.226 87 K C 1.422 177.993 176.600 -0.048 0.000 1.180 87 K CA 0.130 56.389 56.287 -0.047 0.000 1.557 87 K CB -1.252 31.221 32.500 -0.045 0.000 2.225 87 K HN -0.003 nan 8.250 nan 0.000 0.479 88 G N 0.664 109.432 108.800 -0.053 0.000 2.712 88 G HA2 0.048 4.006 3.960 -0.004 0.000 0.258 88 G HA3 0.048 4.006 3.960 -0.004 0.000 0.258 88 G C 0.208 175.077 174.900 -0.051 0.000 1.241 88 G CA -0.256 44.815 45.100 -0.048 0.000 0.923 88 G HN 0.328 nan 8.290 nan 0.000 0.548 89 R N -0.895 119.581 120.500 -0.041 0.000 2.148 89 R HA -0.002 4.336 4.340 -0.004 0.000 0.223 89 R C 1.545 177.817 176.300 -0.046 0.000 1.088 89 R CA 0.490 56.567 56.100 -0.038 0.000 0.985 89 R CB -0.018 30.265 30.300 -0.027 0.000 0.880 89 R HN 0.459 nan 8.270 nan 0.000 0.451 90 R N 2.516 122.986 120.500 -0.051 0.000 2.308 90 R HA 0.163 4.501 4.340 -0.004 0.000 0.305 90 R C -2.298 173.927 176.300 -0.124 0.000 1.053 90 R CA -1.622 54.441 56.100 -0.060 0.000 0.957 90 R CB 0.722 30.997 30.300 -0.040 0.000 1.022 90 R HN -0.121 nan 8.270 nan 0.000 0.461 91 P HA 0.052 nan 4.420 nan 0.000 0.278 91 P C -1.030 175.857 177.300 -0.689 0.000 1.238 91 P CA -0.352 62.523 63.100 -0.374 0.000 0.794 91 P CB 1.733 33.238 31.700 -0.325 0.000 0.955 92 S N 1.025 116.299 115.700 -0.710 0.000 2.638 92 S HA 0.644 5.112 4.470 -0.004 0.000 0.298 92 S C -0.716 173.331 174.600 -0.923 0.000 1.111 92 S CA -0.578 57.233 58.200 -0.648 0.000 1.027 92 S CB 0.177 63.216 63.200 -0.268 0.000 1.064 92 S HN 0.265 nan 8.310 nan 0.000 0.525 93 F N 1.195 121.196 119.950 0.085 0.000 2.733 93 F HA 0.364 4.889 4.527 -0.003 0.000 0.380 93 F C 1.029 176.886 175.800 0.096 0.000 1.324 93 F CA -0.653 57.424 58.000 0.129 0.000 1.178 93 F CB -0.165 38.988 39.000 0.256 0.000 1.093 93 F HN 0.588 nan 8.300 nan 0.000 0.512 94 E N 0.658 120.939 120.200 0.134 0.000 2.097 94 E HA -0.238 4.109 4.350 -0.004 0.000 0.196 94 E C 1.356 177.996 176.600 0.067 0.000 1.000 94 E CA 1.986 58.435 56.400 0.082 0.000 0.804 94 E CB -0.139 29.579 29.700 0.031 0.000 0.740 94 E HN 0.546 nan 8.360 nan 0.000 0.454 95 E N 0.601 120.841 120.200 0.066 0.000 2.358 95 E HA 0.072 4.420 4.350 -0.004 0.000 0.195 95 E C 0.290 176.825 176.600 -0.108 0.000 1.010 95 E CA 0.177 56.547 56.400 -0.049 0.000 0.856 95 E CB 0.141 29.788 29.700 -0.087 0.000 0.795 95 E HN 0.187 nan 8.360 nan 0.000 0.504 96 A N 2.215 125.095 122.820 0.099 0.000 2.492 96 A HA 0.036 4.353 4.320 -0.004 0.000 0.254 96 A C 0.188 177.813 177.584 0.069 0.000 1.091 96 A CA -0.242 51.884 52.037 0.148 0.000 0.768 96 A CB 0.185 19.406 19.000 0.368 0.000 1.028 96 A HN 0.033 nan 8.150 nan 0.000 0.498 97 E N 2.138 122.359 120.200 0.035 0.000 2.418 97 E HA 0.055 4.403 4.350 -0.004 0.000 0.261 97 E C 0.693 177.320 176.600 0.045 0.000 1.070 97 E CA 0.121 56.539 56.400 0.029 0.000 0.931 97 E CB 0.463 30.188 29.700 0.041 0.000 0.954 97 E HN 0.709 nan 8.360 nan 0.000 0.439 98 E N 5.446 125.663 120.200 0.027 0.000 2.418 98 E HA -0.023 4.324 4.350 -0.004 0.000 0.261 98 E C -1.556 175.068 176.600 0.040 0.000 1.070 98 E CA -1.002 55.407 56.400 0.014 0.000 0.931 98 E CB 0.648 30.354 29.700 0.010 0.000 0.954 98 E HN 0.386 nan 8.360 nan 0.000 0.439 99 P HA -0.215 nan 4.420 nan 0.000 0.215 99 P C 0.785 178.167 177.300 0.136 0.000 1.157 99 P CA 1.630 64.804 63.100 0.124 0.000 0.874 99 P CB 0.095 31.827 31.700 0.052 0.000 0.790 100 K N -0.439 119.995 120.400 0.057 0.000 2.009 100 K HA -0.159 4.158 4.320 -0.004 0.000 0.210 100 K C 2.627 179.221 176.600 -0.011 0.000 1.049 100 K CA 1.216 57.512 56.287 0.015 0.000 0.929 100 K CB -0.338 32.168 32.500 0.009 0.000 0.714 100 K HN -0.025 nan 8.250 nan 0.000 0.440 101 R N 0.739 121.245 120.500 0.010 0.000 2.075 101 R HA -0.073 4.264 4.340 -0.004 0.000 0.232 101 R C 2.253 178.563 176.300 0.016 0.000 1.126 101 R CA 1.363 57.469 56.100 0.010 0.000 0.963 101 R CB -0.311 30.001 30.300 0.019 0.000 0.858 101 R HN 0.220 nan 8.270 nan 0.000 0.435 102 A N 1.398 124.251 122.820 0.055 0.000 1.908 102 A HA -0.233 4.085 4.320 -0.004 0.000 0.218 102 A C 2.161 179.740 177.584 -0.008 0.000 1.181 102 A CA 1.829 53.937 52.037 0.117 0.000 0.627 102 A CB -0.483 18.665 19.000 0.248 0.000 0.818 102 A HN 0.349 nan 8.150 nan 0.000 0.445 103 K N -0.356 119.830 120.400 -0.356 0.000 2.026 103 K HA -0.205 4.112 4.320 -0.004 0.000 0.208 103 K C 2.051 178.480 176.600 -0.285 0.000 1.048 103 K CA 1.603 57.274 56.287 -1.027 0.000 0.929 103 K CB -0.221 31.634 32.500 -1.075 0.000 0.713 103 K HN 0.631 nan 8.250 nan 0.000 0.439 104 E N 0.630 120.740 120.200 -0.150 0.000 2.012 104 E HA -0.259 4.089 4.350 -0.004 0.000 0.211 104 E C 2.070 178.679 176.600 0.014 0.000 1.029 104 E CA 2.017 58.389 56.400 -0.048 0.000 0.867 104 E CB -0.266 29.419 29.700 -0.024 0.000 0.790 104 E HN 0.300 nan 8.360 nan 0.000 0.482 105 L N 0.195 121.448 121.223 0.050 0.000 2.137 105 L HA -0.262 4.075 4.340 -0.004 0.000 0.213 105 L C 2.601 179.571 176.870 0.166 0.000 1.085 105 L CA 1.576 56.479 54.840 0.104 0.000 0.760 105 L CB -0.613 41.513 42.059 0.112 0.000 0.893 105 L HN 0.375 nan 8.230 nan 0.000 0.434 106 Y N 1.092 121.404 120.300 0.020 0.000 2.114 106 Y HA -0.263 4.284 4.550 -0.005 0.000 0.284 106 Y C 2.481 178.448 175.900 0.113 0.000 1.143 106 Y CA 1.832 59.968 58.100 0.060 0.000 1.135 106 Y CB -0.251 38.200 38.460 -0.016 0.000 0.980 106 Y HN 0.204 nan 8.280 nan 0.000 0.499 107 E N 0.272 120.398 120.200 -0.124 0.000 2.106 107 E HA -0.194 4.153 4.350 -0.004 0.000 0.192 107 E C 2.087 178.630 176.600 -0.096 0.000 0.984 107 E CA 1.413 57.694 56.400 -0.198 0.000 0.806 107 E CB -0.174 29.485 29.700 -0.069 0.000 0.750 107 E HN 0.540 nan 8.360 nan 0.000 0.458 108 K N 0.540 120.933 120.400 -0.011 0.000 2.026 108 K HA -0.140 4.177 4.320 -0.004 0.000 0.208 108 K C 2.019 178.633 176.600 0.024 0.000 1.048 108 K CA 1.211 57.504 56.287 0.009 0.000 0.929 108 K CB -0.322 32.200 32.500 0.036 0.000 0.713 108 K HN 0.050 nan 8.250 nan 0.000 0.439 109 F N 1.649 121.560 119.950 -0.066 0.000 2.091 109 F HA -0.284 4.240 4.527 -0.005 0.000 0.299 109 F C 1.904 177.655 175.800 -0.083 0.000 1.103 109 F CA 1.379 59.352 58.000 -0.045 0.000 1.228 109 F CB -0.225 38.773 39.000 -0.003 0.000 0.984 109 F HN -0.263 nan 8.300 nan 0.000 0.477 110 V N 0.296 120.235 119.914 0.043 0.000 2.515 110 V HA -0.271 3.846 4.120 -0.004 0.000 0.250 110 V C 2.023 178.040 176.094 -0.127 0.000 1.058 110 V CA 2.079 64.339 62.300 -0.067 0.000 1.064 110 V CB -0.720 31.009 31.823 -0.157 0.000 0.675 110 V HN 0.322 nan 8.190 nan 0.000 0.461 111 D N -0.016 120.317 120.400 -0.111 0.000 2.084 111 D HA -0.151 4.487 4.640 -0.004 0.000 0.196 111 D C 2.199 178.431 176.300 -0.114 0.000 0.985 111 D CA 1.197 55.143 54.000 -0.090 0.000 0.826 111 D CB -0.181 40.581 40.800 -0.064 0.000 0.978 111 D HN 0.212 nan 8.370 nan 0.000 0.456 112 K N 0.977 121.287 120.400 -0.149 0.000 2.044 112 K HA -0.079 4.239 4.320 -0.004 0.000 0.210 112 K C 2.087 178.571 176.600 -0.194 0.000 1.049 112 K CA 0.782 56.971 56.287 -0.164 0.000 0.927 112 K CB -0.724 31.660 32.500 -0.194 0.000 0.713 112 K HN 0.178 nan 8.250 nan 0.000 0.443 113 I N 0.350 120.747 120.570 -0.289 0.000 2.676 113 I HA -0.216 3.952 4.170 -0.004 0.000 0.259 113 I C 1.353 177.394 176.117 -0.127 0.000 1.194 113 I CA 1.090 62.244 61.300 -0.243 0.000 1.473 113 I CB 0.048 37.845 38.000 -0.337 0.000 1.096 113 I HN 0.164 nan 8.210 nan 0.000 0.443 114 K N 0.364 120.702 120.400 -0.104 0.000 2.362 114 K HA -0.156 4.162 4.320 -0.004 0.000 0.200 114 K C 1.537 178.105 176.600 -0.053 0.000 1.046 114 K CA 0.868 57.119 56.287 -0.061 0.000 0.952 114 K CB -0.102 32.369 32.500 -0.049 0.000 0.753 114 K HN 0.462 nan 8.250 nan 0.000 0.466 115 E N 0.890 121.051 120.200 -0.064 0.000 2.333 115 E HA -0.125 4.222 4.350 -0.004 0.000 0.198 115 E C 1.897 178.471 176.600 -0.042 0.000 1.007 115 E CA 1.039 57.410 56.400 -0.050 0.000 0.845 115 E CB 0.011 29.679 29.700 -0.054 0.000 0.766 115 E HN 0.287 nan 8.360 nan 0.000 0.507 116 S N -0.636 115.036 115.700 -0.046 0.000 2.442 116 S HA -0.061 4.407 4.470 -0.004 0.000 0.236 116 S C 1.807 176.391 174.600 -0.026 0.000 1.007 116 S CA 0.885 59.066 58.200 -0.033 0.000 0.965 116 S CB -0.089 63.092 63.200 -0.031 0.000 0.773 116 S HN 0.395 nan 8.310 nan 0.000 0.504 117 G N 0.492 109.276 108.800 -0.027 0.000 2.199 117 G HA2 -0.225 3.733 3.960 -0.004 0.000 0.254 117 G HA3 -0.225 3.733 3.960 -0.004 0.000 0.254 117 G C 0.065 174.953 174.900 -0.020 0.000 0.982 117 G CA 0.344 45.431 45.100 -0.022 0.000 0.632 117 G HN 0.552 nan 8.290 nan 0.000 0.529 118 L N 0.093 121.304 121.223 -0.020 0.000 2.479 118 L HA 0.398 4.735 4.340 -0.004 0.000 0.248 118 L C 1.176 178.041 176.870 -0.009 0.000 1.205 118 L CA -0.547 54.284 54.840 -0.016 0.000 0.817 118 L CB 0.475 42.526 42.059 -0.012 0.000 1.162 118 L HN 0.112 nan 8.230 nan 0.000 0.486 119 K N 1.194 121.592 120.400 -0.003 0.000 2.316 119 K HA 0.305 4.623 4.320 -0.004 0.000 0.289 119 K C -1.209 175.403 176.600 0.020 0.000 1.070 119 K CA -0.223 56.068 56.287 0.006 0.000 0.928 119 K CB 1.079 33.583 32.500 0.007 0.000 1.039 119 K HN 0.336 nan 8.250 nan 0.000 0.480 120 V N 5.590 125.517 119.914 0.021 0.000 2.376 120 V HA 0.281 4.399 4.120 -0.004 0.000 0.287 120 V C -0.742 175.381 176.094 0.049 0.000 1.015 120 V CA -0.567 61.754 62.300 0.036 0.000 0.834 120 V CB 1.336 33.171 31.823 0.021 0.000 1.001 120 V HN 0.833 nan 8.190 nan 0.000 0.428 121 E N 3.478 123.720 120.200 0.069 0.000 2.292 121 E HA 0.683 5.031 4.350 -0.004 0.000 0.258 121 E C 0.066 176.731 176.600 0.109 0.000 1.115 121 E CA -0.047 56.404 56.400 0.086 0.000 0.929 121 E CB 1.938 31.698 29.700 0.100 0.000 1.161 121 E HN 0.925 nan 8.360 nan 0.000 0.453 122 T N -3.508 111.125 114.554 0.133 0.000 2.762 122 T HA 0.671 5.019 4.350 -0.004 0.000 0.301 122 T C 0.164 174.981 174.700 0.196 0.000 1.299 122 T CA -0.610 61.599 62.100 0.181 0.000 1.005 122 T CB 1.439 70.429 68.868 0.203 0.000 1.377 122 T HN 0.411 nan 8.240 nan 0.000 0.504 123 G N -0.498 108.447 108.800 0.242 0.000 2.795 123 G HA2 0.674 4.632 3.960 -0.004 0.000 0.267 123 G HA3 0.674 4.632 3.960 -0.004 0.000 0.267 123 G C -1.222 173.809 174.900 0.219 0.000 1.362 123 G CA -0.885 44.332 45.100 0.196 0.000 1.048 123 G HN 0.746 nan 8.290 nan 0.000 0.547 124 I N -0.490 120.172 120.570 0.153 0.000 2.437 124 I HA 0.469 4.637 4.170 -0.004 0.000 0.298 124 I C -0.816 175.359 176.117 0.098 0.000 0.984 124 I CA -0.789 60.600 61.300 0.149 0.000 1.214 124 I CB 1.561 39.624 38.000 0.104 0.000 1.365 124 I HN 0.309 nan 8.210 nan 0.000 0.469 125 F N 5.490 125.417 119.950 -0.038 0.000 2.399 125 F HA 0.588 5.112 4.527 -0.005 0.000 0.334 125 F C 1.157 176.896 175.800 -0.102 0.000 1.097 125 F CA 0.690 58.580 58.000 -0.182 0.000 1.076 125 F CB 1.484 40.311 39.000 -0.288 0.000 1.162 125 F HN 0.655 nan 8.300 nan 0.000 0.495 126 G N 2.834 111.267 108.800 -0.610 0.000 2.241 126 G HA2 -0.031 3.926 3.960 -0.004 0.000 0.244 126 G HA3 -0.031 3.926 3.960 -0.004 0.000 0.244 126 G C -0.212 174.574 174.900 -0.190 0.000 0.998 126 G CA 0.057 44.984 45.100 -0.289 0.000 0.621 126 G HN 1.398 nan 8.290 nan 0.000 0.519 127 A N -0.198 122.532 122.820 -0.150 0.000 2.524 127 A HA 0.893 5.210 4.320 -0.004 0.000 0.286 127 A C 0.085 177.620 177.584 -0.082 0.000 1.203 127 A CA -0.404 51.579 52.037 -0.089 0.000 0.736 127 A CB 0.866 19.846 19.000 -0.032 0.000 1.322 127 A HN 0.436 nan 8.150 nan 0.000 0.424 128 M N 0.574 120.144 119.600 -0.050 0.000 2.242 128 M HA 0.426 4.903 4.480 -0.004 0.000 0.344 128 M C -0.534 175.758 176.300 -0.015 0.000 1.140 128 M CA 0.901 56.179 55.300 -0.038 0.000 1.160 128 M CB 0.590 33.172 32.600 -0.029 0.000 1.491 128 M HN 0.694 nan 8.290 nan 0.000 0.459 129 M N 0.874 120.464 119.600 -0.016 0.000 2.631 129 M HA 0.352 4.830 4.480 -0.004 0.000 0.288 129 M C -1.387 174.894 176.300 -0.031 0.000 1.260 129 M CA -0.864 54.439 55.300 0.005 0.000 0.842 129 M CB 2.302 34.914 32.600 0.022 0.000 1.743 129 M HN 0.353 nan 8.290 nan 0.000 0.461 130 D N 1.572 121.955 120.400 -0.028 0.000 2.472 130 D HA 0.408 5.046 4.640 -0.004 0.000 0.234 130 D C -1.180 174.931 176.300 -0.315 0.000 1.088 130 D CA -0.068 53.826 54.000 -0.176 0.000 0.882 130 D CB 1.325 42.086 40.800 -0.066 0.000 1.037 130 D HN 0.192 nan 8.370 nan 0.000 0.520 131 V N 4.231 123.931 119.914 -0.357 0.000 2.408 131 V HA 0.260 4.378 4.120 -0.004 0.000 0.267 131 V C 0.082 175.800 176.094 -0.627 0.000 1.047 131 V CA -0.423 61.681 62.300 -0.327 0.000 0.937 131 V CB -0.036 31.721 31.823 -0.111 0.000 0.999 131 V HN 0.296 nan 8.190 nan 0.000 0.472 132 F N 5.912 125.535 119.950 -0.545 0.000 2.391 132 F HA 0.599 5.125 4.527 -0.002 0.000 0.359 132 F C 0.279 175.775 175.800 -0.507 0.000 1.122 132 F CA -0.312 57.239 58.000 -0.749 0.000 1.120 132 F CB 0.884 38.829 39.000 -1.759 0.000 1.142 132 F HN 0.272 nan 8.300 nan 0.000 0.483 133 I N 2.815 123.278 120.570 -0.178 0.000 2.466 133 I HA 0.276 4.444 4.170 -0.004 0.000 0.289 133 I C -0.572 175.550 176.117 0.008 0.000 1.026 133 I CA -0.596 60.664 61.300 -0.067 0.000 1.078 133 I CB 2.205 40.163 38.000 -0.069 0.000 1.249 133 I HN 0.519 nan 8.210 nan 0.000 0.429 134 E N 5.109 125.351 120.200 0.070 0.000 2.376 134 E HA 0.166 4.514 4.350 -0.004 0.000 0.236 134 E C -0.734 175.942 176.600 0.127 0.000 0.962 134 E CA -0.503 55.960 56.400 0.105 0.000 0.768 134 E CB 0.590 30.373 29.700 0.140 0.000 1.236 134 E HN 0.403 nan 8.360 nan 0.000 0.431 135 N N 3.741 122.506 118.700 0.108 0.000 2.399 135 N HA -0.023 4.714 4.740 -0.004 0.000 0.259 135 N C -1.251 174.375 175.510 0.193 0.000 1.160 135 N CA -0.283 52.840 53.050 0.121 0.000 0.946 135 N CB 0.282 38.810 38.487 0.068 0.000 1.156 135 N HN 0.427 nan 8.380 nan 0.000 0.489 136 W N 5.427 126.729 121.300 0.004 0.000 2.388 136 W HA 0.511 5.169 4.660 -0.003 0.000 0.308 136 W C 0.725 177.226 176.519 -0.030 0.000 1.263 136 W CA 0.203 57.547 57.345 -0.001 0.000 1.286 136 W CB -0.227 29.242 29.460 0.015 0.000 1.294 136 W HN 0.714 nan 8.180 nan 0.000 0.493 137 G N 5.407 114.278 108.800 0.118 0.000 2.906 137 G HA2 -0.167 3.791 3.960 -0.004 0.000 0.196 137 G HA3 -0.167 3.791 3.960 -0.004 0.000 0.196 137 G C -1.872 173.024 174.900 -0.007 0.000 2.215 137 G CA -0.145 44.894 45.100 -0.102 0.000 1.518 137 G HN 0.591 nan 8.290 nan 0.000 0.495 138 P HA 0.739 nan 4.420 nan 0.000 0.282 138 P C -1.182 176.086 177.300 -0.054 0.000 1.259 138 P CA -0.385 62.713 63.100 -0.005 0.000 0.826 138 P CB 2.310 34.026 31.700 0.026 0.000 1.064 139 V N 1.290 121.157 119.914 -0.078 0.000 2.443 139 V HA 0.377 4.495 4.120 -0.004 0.000 0.293 139 V C -0.221 175.846 176.094 -0.046 0.000 1.021 139 V CA -0.232 62.017 62.300 -0.085 0.000 0.848 139 V CB 1.635 33.337 31.823 -0.203 0.000 0.998 139 V HN 0.711 nan 8.190 nan 0.000 0.424 140 T N 6.162 120.711 114.554 -0.010 0.000 2.881 140 T HA 0.692 5.040 4.350 -0.004 0.000 0.290 140 T C -0.749 173.957 174.700 0.009 0.000 1.000 140 T CA -0.412 61.692 62.100 0.006 0.000 0.978 140 T CB 1.616 70.495 68.868 0.019 0.000 0.997 140 T HN 0.288 nan 8.240 nan 0.000 0.443 141 I N 3.250 123.829 120.570 0.015 0.000 2.608 141 I HA 0.554 4.722 4.170 -0.004 0.000 0.295 141 I C -0.690 175.439 176.117 0.019 0.000 1.049 141 I CA -1.209 60.098 61.300 0.012 0.000 1.063 141 I CB 1.834 39.843 38.000 0.015 0.000 1.248 141 I HN 0.528 nan 8.210 nan 0.000 0.424 142 I N 5.889 126.462 120.570 0.006 0.000 2.493 142 I HA 0.549 4.717 4.170 -0.004 0.000 0.298 142 I C -0.323 175.798 176.117 0.007 0.000 0.998 142 I CA -0.370 60.931 61.300 0.001 0.000 1.137 142 I CB 1.616 39.603 38.000 -0.022 0.000 1.310 142 I HN 0.170 nan 8.210 nan 0.000 0.445 143 I N 3.942 124.520 120.570 0.013 0.000 2.649 143 I HA 0.326 4.494 4.170 -0.004 0.000 0.289 143 I C -1.174 174.962 176.117 0.032 0.000 1.222 143 I CA -0.473 60.844 61.300 0.030 0.000 1.046 143 I CB 1.931 39.965 38.000 0.057 0.000 1.272 143 I HN 0.463 nan 8.210 nan 0.000 0.425 144 D N 2.496 122.920 120.400 0.041 0.000 2.252 144 D HA 0.375 5.013 4.640 -0.004 0.000 0.245 144 D C 0.945 177.299 176.300 0.090 0.000 1.009 144 D CA -0.113 53.929 54.000 0.069 0.000 0.870 144 D CB 2.479 43.323 40.800 0.073 0.000 1.251 144 D HN 0.561 nan 8.370 nan 0.000 0.460 145 S N 1.898 117.668 115.700 0.118 0.000 2.470 145 S HA -0.031 4.437 4.470 -0.004 0.000 0.225 145 S C 1.329 175.982 174.600 0.088 0.000 1.006 145 S CA 0.133 58.398 58.200 0.108 0.000 0.934 145 S CB 0.194 63.469 63.200 0.126 0.000 0.778 145 S HN 0.322 nan 8.310 nan 0.000 0.517 146 R N 1.720 122.278 120.500 0.095 0.000 2.323 146 R HA 0.230 4.568 4.340 -0.004 0.000 0.198 146 R C 0.388 176.724 176.300 0.059 0.000 0.988 146 R CA 0.352 56.497 56.100 0.075 0.000 1.041 146 R CB -0.573 29.778 30.300 0.085 0.000 0.926 146 R HN 0.659 nan 8.270 nan 0.000 0.476 147 E N 0.744 120.979 120.200 0.058 0.000 2.812 147 E HA 0.131 4.479 4.350 -0.004 0.000 0.211 147 E C 0.362 176.985 176.600 0.038 0.000 0.986 147 E CA -0.075 56.351 56.400 0.043 0.000 1.119 147 E CB 0.624 30.347 29.700 0.038 0.000 1.046 147 E HN 0.058 nan 8.360 nan 0.000 0.474 148 I N 0.000 120.596 120.570 0.044 0.000 2.984 148 I HA 0.000 4.168 4.170 -0.004 0.000 0.288 148 I CA 0.000 61.324 61.300 0.040 0.000 1.566 148 I CB 0.000 38.029 38.000 0.048 0.000 1.214 148 I HN 0.000 nan 8.210 nan 0.000 0.494