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 2zot_1_D DATA FIRST_RESID 38 DATA SEQUENCE PKSEGYcSRI LRAQXXXXXG YTEFSLRVEG DPDFYKPGTS YRVTLSAAPP DATA SEQUENCE SYFRGFTLIA LRENREGDKE EDHAGTFQII DEEETQFMSN cPVAVTESTP DATA SEQUENCE RRRTRIQVFW IAPPAGTGcV ILKASIVQKR IIYFQDEGSL TKKLcE 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 38 P HA 0.000 nan 4.420 nan 0.000 0.216 38 P C 0.000 177.301 177.300 0.001 0.000 1.155 38 P CA 0.000 63.101 63.100 0.002 0.000 0.800 38 P CB 0.000 31.701 31.700 0.002 0.000 0.726 39 K N -0.177 120.224 120.400 0.002 0.000 2.535 39 K HA 0.663 4.982 4.320 -0.002 0.000 0.251 39 K C 0.916 177.517 176.600 0.003 0.000 0.942 39 K CA 0.024 56.312 56.287 0.002 0.000 0.798 39 K CB 1.631 34.131 32.500 0.000 0.000 1.267 39 K HN 0.324 nan 8.250 nan 0.000 0.434 40 S N -0.193 115.509 115.700 0.003 0.000 2.345 40 S HA 0.072 4.541 4.470 -0.002 0.000 0.220 40 S C 1.183 175.785 174.600 0.004 0.000 1.031 40 S CA 1.524 59.726 58.200 0.004 0.000 0.996 40 S CB -0.312 62.891 63.200 0.005 0.000 0.882 40 S HN 1.484 nan 8.310 nan 0.000 0.445 41 E N 1.052 121.253 120.200 0.002 0.000 2.257 41 E HA 0.548 4.897 4.350 -0.002 0.000 0.278 41 E C 0.441 177.040 176.600 -0.000 0.000 1.049 41 E CA -0.130 56.271 56.400 0.001 0.000 0.876 41 E CB 0.245 29.945 29.700 -0.001 0.000 1.035 41 E HN 0.710 nan 8.360 nan 0.000 0.419 42 G N -0.698 108.102 108.800 -0.000 0.000 3.193 42 G HA2 0.507 4.466 3.960 -0.002 0.000 0.186 42 G HA3 0.507 4.466 3.960 -0.002 0.000 0.186 42 G C 0.900 175.797 174.900 -0.004 0.000 1.536 42 G CA 0.844 45.944 45.100 -0.001 0.000 0.943 42 G HN 1.150 nan 8.290 nan 0.000 0.781 43 Y N -0.466 119.834 120.300 -0.000 0.000 3.033 43 Y HA 0.358 4.907 4.550 -0.002 0.000 0.491 43 Y C 2.244 178.143 175.900 -0.002 0.000 1.358 43 Y CA 0.747 58.844 58.100 -0.004 0.000 1.979 43 Y CB -0.674 37.789 38.460 0.005 0.000 1.668 43 Y HN 0.491 nan 8.280 nan 0.000 0.729 44 c N 2.246 120.851 118.600 0.008 0.000 2.379 44 c HA 0.239 4.808 4.570 -0.002 0.000 0.376 44 c C 1.995 176.112 174.090 0.046 0.000 1.323 44 c CA 0.443 56.789 56.329 0.028 0.000 1.575 44 c CB -2.639 39.915 42.510 0.073 0.000 1.661 44 c HN 0.706 nan 8.230 nan 0.000 0.594 45 S N 0.150 115.864 115.700 0.023 0.000 3.009 45 S HA 0.099 4.568 4.470 -0.002 0.000 0.243 45 S C 1.306 175.904 174.600 -0.003 0.000 1.012 45 S CA 0.194 58.403 58.200 0.014 0.000 1.113 45 S CB -0.242 62.964 63.200 0.010 0.000 0.827 45 S HN 0.641 nan 8.310 nan 0.000 0.495 46 R N -0.037 120.462 120.500 -0.002 0.000 2.412 46 R HA 0.429 4.767 4.340 -0.002 0.000 0.212 46 R C 0.137 176.413 176.300 -0.041 0.000 0.878 46 R CA -0.080 56.001 56.100 -0.032 0.000 1.022 46 R CB -0.157 30.130 30.300 -0.023 0.000 1.265 46 R HN 0.440 nan 8.270 nan 0.000 0.620 47 I N 2.561 123.156 120.570 0.042 0.000 2.416 47 I HA 0.173 4.342 4.170 -0.002 0.000 0.288 47 I C -0.049 176.100 176.117 0.054 0.000 1.051 47 I CA 0.198 61.577 61.300 0.132 0.000 1.375 47 I CB 0.551 38.662 38.000 0.186 0.000 1.407 47 I HN -0.177 nan 8.210 nan 0.000 0.516 48 L N 6.483 127.738 121.223 0.054 0.000 2.502 48 L HA 0.638 4.977 4.340 -0.002 0.000 0.253 48 L C -0.814 176.176 176.870 0.199 0.000 1.070 48 L CA -1.092 53.769 54.840 0.034 0.000 0.871 48 L CB 2.047 44.044 42.059 -0.103 0.000 1.487 48 L HN 0.516 nan 8.230 nan 0.000 0.408 49 R N 0.918 121.547 120.500 0.214 0.000 2.534 49 R HA 0.963 5.302 4.340 -0.002 0.000 0.301 49 R C -1.248 175.213 176.300 0.268 0.000 0.961 49 R CA -0.700 55.552 56.100 0.254 0.000 0.871 49 R CB 2.222 32.605 30.300 0.139 0.000 1.170 49 R HN 0.709 nan 8.270 nan 0.000 0.446 50 A N 2.194 125.170 122.820 0.260 0.000 2.567 50 A HA 0.434 4.753 4.320 -0.002 0.000 0.291 50 A C -1.613 175.997 177.584 0.042 0.000 1.048 50 A CA -0.879 51.228 52.037 0.117 0.000 0.661 50 A CB 1.934 20.966 19.000 0.052 0.000 1.288 50 A HN 0.778 nan 8.150 nan 0.000 0.424 58 Y N 1.043 121.376 120.300 0.055 0.000 2.332 58 Y HA 0.452 5.002 4.550 0.000 0.000 0.326 58 Y C 1.368 177.309 175.900 0.069 0.000 0.978 58 Y CA 0.013 58.163 58.100 0.084 0.000 1.205 58 Y CB 2.367 40.950 38.460 0.204 0.000 1.131 58 Y HN 0.594 nan 8.280 nan 0.000 0.462 59 T N -3.093 111.518 114.554 0.095 0.000 3.057 59 T HA -0.098 4.251 4.350 -0.002 0.000 0.254 59 T C 1.398 176.082 174.700 -0.027 0.000 1.094 59 T CA 0.617 62.737 62.100 0.033 0.000 1.088 59 T CB 0.119 68.983 68.868 -0.007 0.000 0.934 59 T HN 0.675 nan 8.240 nan 0.000 0.497 60 E N 1.369 121.496 120.200 -0.122 0.000 2.265 60 E HA -0.089 4.260 4.350 -0.002 0.000 0.196 60 E C -0.306 176.025 176.600 -0.450 0.000 0.996 60 E CA 0.522 56.722 56.400 -0.333 0.000 0.832 60 E CB -0.502 28.894 29.700 -0.506 0.000 0.756 60 E HN 0.617 nan 8.360 nan 0.000 0.491 61 F N 1.572 121.534 119.950 0.020 0.000 2.436 61 F HA 0.358 4.884 4.527 -0.002 0.000 0.340 61 F C 0.460 176.232 175.800 -0.047 0.000 1.113 61 F CA -0.844 57.130 58.000 -0.044 0.000 1.022 61 F CB 1.876 40.807 39.000 -0.116 0.000 1.128 61 F HN -0.086 nan 8.300 nan 0.000 0.466 62 S N 3.236 118.998 115.700 0.105 0.000 2.564 62 S HA 0.766 5.235 4.470 -0.002 0.000 0.274 62 S C -1.778 172.824 174.600 0.003 0.000 1.124 62 S CA -0.840 57.386 58.200 0.043 0.000 0.869 62 S CB 1.966 65.184 63.200 0.030 0.000 1.105 62 S HN 0.596 nan 8.310 nan 0.000 0.472 63 L N 2.835 124.055 121.223 -0.004 0.000 2.305 63 L HA 0.742 5.080 4.340 -0.002 0.000 0.284 63 L C -0.279 176.585 176.870 -0.009 0.000 1.013 63 L CA -0.304 54.524 54.840 -0.020 0.000 0.819 63 L CB 1.143 43.187 42.059 -0.024 0.000 1.227 63 L HN 0.960 nan 8.230 nan 0.000 0.417 64 R N 3.773 124.272 120.500 -0.001 0.000 2.725 64 R HA 0.781 5.120 4.340 -0.002 0.000 0.277 64 R C -1.868 174.450 176.300 0.030 0.000 0.987 64 R CA -0.973 55.135 56.100 0.012 0.000 0.901 64 R CB 1.598 31.912 30.300 0.024 0.000 1.207 64 R HN 0.302 nan 8.270 nan 0.000 0.463 65 V N 2.755 122.693 119.914 0.040 0.000 2.328 65 V HA 0.156 4.274 4.120 -0.002 0.000 0.278 65 V C -0.039 176.138 176.094 0.137 0.000 1.021 65 V CA -0.903 61.452 62.300 0.092 0.000 0.838 65 V CB 1.179 33.027 31.823 0.042 0.000 0.999 65 V HN 0.688 nan 8.190 nan 0.000 0.447 66 E N 3.351 123.649 120.200 0.164 0.000 2.529 66 E HA 0.191 4.540 4.350 -0.002 0.000 0.259 66 E C 1.362 178.068 176.600 0.176 0.000 0.966 66 E CA 1.146 57.636 56.400 0.148 0.000 0.937 66 E CB 0.324 30.109 29.700 0.141 0.000 0.923 66 E HN 1.055 nan 8.360 nan 0.000 0.468 67 G N 3.158 112.038 108.800 0.133 0.000 2.268 67 G HA2 -0.321 3.638 3.960 -0.002 0.000 0.240 67 G HA3 -0.321 3.638 3.960 -0.002 0.000 0.240 67 G C 0.060 175.034 174.900 0.123 0.000 1.010 67 G CA 0.003 45.184 45.100 0.135 0.000 0.618 67 G HN 0.632 nan 8.290 nan 0.000 0.516 68 D N 0.810 121.279 120.400 0.115 0.000 2.689 68 D HA -0.120 4.519 4.640 -0.002 0.000 0.237 68 D C -1.241 175.112 176.300 0.088 0.000 1.148 68 D CA 1.507 55.556 54.000 0.083 0.000 0.656 68 D CB -0.852 39.985 40.800 0.061 0.000 1.050 68 D HN 0.644 nan 8.370 nan 0.000 0.426 69 P HA 0.413 nan 4.420 nan 0.000 0.297 69 P C 0.316 177.678 177.300 0.104 0.000 1.307 69 P CA -0.048 63.136 63.100 0.139 0.000 0.773 69 P CB 1.143 32.985 31.700 0.237 0.000 1.265 70 D N -2.699 117.787 120.400 0.143 0.000 2.464 70 D HA 0.099 4.738 4.640 -0.002 0.000 0.272 70 D C 0.046 176.435 176.300 0.147 0.000 1.224 70 D CA -0.238 53.837 54.000 0.124 0.000 1.118 70 D CB -0.308 40.557 40.800 0.110 0.000 1.710 70 D HN 0.194 nan 8.370 nan 0.000 0.479 71 F N 3.200 123.172 119.950 0.037 0.000 2.625 71 F HA 0.133 4.658 4.527 -0.003 0.000 0.373 71 F C -0.327 175.481 175.800 0.013 0.000 1.158 71 F CA -0.535 57.452 58.000 -0.022 0.000 1.354 71 F CB -0.891 38.103 39.000 -0.010 0.000 1.692 71 F HN 0.024 nan 8.300 nan 0.000 0.634 72 Y N 1.056 121.416 120.300 0.100 0.000 2.916 72 Y HA -0.024 4.525 4.550 -0.003 0.000 0.344 72 Y C -0.001 176.026 175.900 0.212 0.000 1.282 72 Y CA -0.724 57.471 58.100 0.159 0.000 1.604 72 Y CB 0.015 38.491 38.460 0.027 0.000 1.207 72 Y HN 0.134 nan 8.280 nan 0.000 0.561 73 K N 7.956 128.667 120.400 0.519 0.000 2.312 73 K HA 0.228 4.547 4.320 -0.002 0.000 0.287 73 K C -2.406 174.404 176.600 0.351 0.000 1.062 73 K CA -1.700 54.785 56.287 0.329 0.000 0.934 73 K CB 0.588 33.235 32.500 0.244 0.000 1.027 73 K HN 0.492 nan 8.250 nan 0.000 0.478 74 P HA -0.083 nan 4.420 nan 0.000 0.261 74 P C 0.490 177.828 177.300 0.063 0.000 1.183 74 P CA 0.853 64.064 63.100 0.185 0.000 0.761 74 P CB 0.535 32.302 31.700 0.113 0.000 0.785 75 G N 1.610 110.395 108.800 -0.024 0.000 2.141 75 G HA2 -0.192 3.767 3.960 -0.002 0.000 0.242 75 G HA3 -0.192 3.767 3.960 -0.002 0.000 0.242 75 G C 0.161 174.998 174.900 -0.106 0.000 0.982 75 G CA -0.128 44.922 45.100 -0.083 0.000 0.662 75 G HN 0.569 nan 8.290 nan 0.000 0.527 76 T N 0.842 115.340 114.554 -0.093 0.000 2.837 76 T HA 0.545 4.894 4.350 -0.002 0.000 0.285 76 T C 0.496 175.035 174.700 -0.268 0.000 0.984 76 T CA 0.493 62.473 62.100 -0.200 0.000 1.049 76 T CB 1.718 70.422 68.868 -0.272 0.000 0.947 76 T HN 0.500 nan 8.240 nan 0.000 0.472 77 S N 2.957 118.492 115.700 -0.276 0.000 2.430 77 S HA 0.278 4.747 4.470 -0.002 0.000 0.282 77 S C -0.985 173.535 174.600 -0.133 0.000 1.186 77 S CA -0.534 57.561 58.200 -0.175 0.000 1.060 77 S CB -0.503 62.530 63.200 -0.278 0.000 0.966 77 S HN 0.498 nan 8.310 nan 0.000 0.501 78 Y N 3.591 124.035 120.300 0.241 0.000 2.328 78 Y HA 0.390 4.939 4.550 -0.001 0.000 0.337 78 Y C 0.719 176.870 175.900 0.417 0.000 1.008 78 Y CA -0.803 57.498 58.100 0.335 0.000 1.129 78 Y CB 0.923 39.641 38.460 0.431 0.000 1.185 78 Y HN 0.547 nan 8.280 nan 0.000 0.476 79 R N 3.006 123.794 120.500 0.481 0.000 2.296 79 R HA 0.436 4.775 4.340 -0.002 0.000 0.323 79 R C -1.568 174.888 176.300 0.260 0.000 1.067 79 R CA -0.144 56.164 56.100 0.346 0.000 0.946 79 R CB 0.139 30.592 30.300 0.254 0.000 0.991 79 R HN 0.534 nan 8.270 nan 0.000 0.448 80 V N 4.201 124.240 119.914 0.207 0.000 2.459 80 V HA 0.384 4.502 4.120 -0.002 0.000 0.295 80 V C -0.187 175.937 176.094 0.049 0.000 1.029 80 V CA -0.545 61.844 62.300 0.149 0.000 0.874 80 V CB 2.045 34.000 31.823 0.221 0.000 0.985 80 V HN 0.811 nan 8.190 nan 0.000 0.438 81 T N 5.624 120.189 114.554 0.018 0.000 2.886 81 T HA 0.571 4.920 4.350 -0.002 0.000 0.292 81 T C -1.165 173.505 174.700 -0.050 0.000 1.012 81 T CA -0.344 61.742 62.100 -0.024 0.000 0.982 81 T CB 1.583 70.452 68.868 0.002 0.000 1.018 81 T HN 0.442 nan 8.240 nan 0.000 0.451 82 L N 3.534 124.694 121.223 -0.105 0.000 2.298 82 L HA 0.757 5.096 4.340 -0.002 0.000 0.284 82 L C -0.630 176.215 176.870 -0.042 0.000 1.013 82 L CA -0.056 54.691 54.840 -0.155 0.000 0.824 82 L CB 1.095 42.932 42.059 -0.371 0.000 1.221 82 L HN 0.592 nan 8.230 nan 0.000 0.418 83 S N 3.738 119.452 115.700 0.024 0.000 2.532 83 S HA 0.859 5.327 4.470 -0.002 0.000 0.301 83 S C -0.133 174.614 174.600 0.244 0.000 1.083 83 S CA -0.347 57.941 58.200 0.146 0.000 1.025 83 S CB 1.804 65.053 63.200 0.082 0.000 1.056 83 S HN 0.841 nan 8.310 nan 0.000 0.494 84 A N 1.242 124.265 122.820 0.339 0.000 3.150 84 A HA 0.674 4.993 4.320 -0.002 0.000 0.328 84 A C 1.144 178.777 177.584 0.082 0.000 1.104 84 A CA -0.348 51.847 52.037 0.263 0.000 0.937 84 A CB -0.622 18.704 19.000 0.542 0.000 1.073 84 A HN 0.952 nan 8.150 nan 0.000 0.497 85 A N 1.730 124.563 122.820 0.022 0.000 2.019 85 A HA 0.136 4.454 4.320 -0.002 0.000 0.219 85 A C 0.021 177.599 177.584 -0.009 0.000 1.164 85 A CA 1.218 53.263 52.037 0.012 0.000 0.644 85 A CB -0.969 18.034 19.000 0.006 0.000 0.805 85 A HN 0.609 nan 8.150 nan 0.000 0.449 86 P HA 0.225 nan 4.420 nan 0.000 0.312 86 P C -2.565 174.728 177.300 -0.011 0.000 1.308 86 P CA -1.194 61.883 63.100 -0.038 0.000 0.743 86 P CB -0.424 31.231 31.700 -0.076 0.000 1.364 87 P HA 0.031 nan 4.420 nan 0.000 0.249 87 P C -0.002 177.337 177.300 0.064 0.000 1.686 87 P CA 0.323 63.441 63.100 0.029 0.000 0.873 87 P CB -0.661 31.053 31.700 0.023 0.000 1.828 88 S N 0.365 116.101 115.700 0.059 0.000 2.677 88 S HA 0.786 5.255 4.470 -0.002 0.000 0.304 88 S C -0.742 174.027 174.600 0.282 0.000 1.108 88 S CA -0.668 57.594 58.200 0.104 0.000 0.944 88 S CB 1.747 64.858 63.200 -0.149 0.000 1.127 88 S HN 0.249 nan 8.310 nan 0.000 0.511 89 Y N -1.108 119.335 120.300 0.239 0.000 2.655 89 Y HA 0.858 5.407 4.550 -0.001 0.000 0.336 89 Y C -1.422 174.740 175.900 0.436 0.000 1.154 89 Y CA -2.039 56.209 58.100 0.246 0.000 1.055 89 Y CB 0.696 39.175 38.460 0.032 0.000 1.295 89 Y HN 0.858 nan 8.280 nan 0.000 0.465 90 F N -0.776 119.267 119.950 0.155 0.000 2.613 90 F HA 0.817 5.344 4.527 -0.001 0.000 0.314 90 F C 0.026 175.894 175.800 0.114 0.000 1.075 90 F CA -1.396 56.548 58.000 -0.093 0.000 0.945 90 F CB 1.947 40.765 39.000 -0.302 0.000 1.310 90 F HN 0.570 nan 8.300 nan 0.000 0.467 91 R N 1.122 121.727 120.500 0.176 0.000 2.064 91 R HA 0.432 4.771 4.340 -0.002 0.000 0.210 91 R C 0.611 177.030 176.300 0.199 0.000 1.221 91 R CA 0.242 56.424 56.100 0.137 0.000 1.055 91 R CB -0.299 30.075 30.300 0.123 0.000 0.946 91 R HN 0.831 nan 8.270 nan 0.000 0.459 92 G N 1.007 109.916 108.800 0.183 0.000 2.441 92 G HA2 0.564 4.523 3.960 -0.002 0.000 0.334 92 G HA3 0.564 4.523 3.960 -0.002 0.000 0.334 92 G C -0.874 174.170 174.900 0.240 0.000 1.161 92 G CA -0.513 44.681 45.100 0.157 0.000 0.935 92 G HN 0.230 nan 8.290 nan 0.000 0.488 93 F N -1.544 118.404 119.950 -0.004 0.000 2.678 93 F HA 0.788 5.314 4.527 -0.002 0.000 0.308 93 F C -0.804 174.950 175.800 -0.075 0.000 1.118 93 F CA -1.120 56.827 58.000 -0.090 0.000 0.959 93 F CB 1.597 40.535 39.000 -0.103 0.000 1.305 93 F HN 0.512 nan 8.300 nan 0.000 0.443 94 T N 3.237 117.783 114.554 -0.013 0.000 2.916 94 T HA 0.699 5.048 4.350 -0.002 0.000 0.298 94 T C -1.891 172.960 174.700 0.253 0.000 1.031 94 T CA -0.518 61.579 62.100 -0.005 0.000 0.993 94 T CB 1.805 70.682 68.868 0.015 0.000 1.045 94 T HN 0.881 nan 8.240 nan 0.000 0.454 95 L N 4.794 126.126 121.223 0.182 0.000 2.470 95 L HA 0.804 5.143 4.340 -0.002 0.000 0.268 95 L C -1.341 175.545 176.870 0.027 0.000 0.964 95 L CA -0.610 54.303 54.840 0.121 0.000 0.839 95 L CB 1.103 43.169 42.059 0.012 0.000 1.276 95 L HN 0.797 nan 8.230 nan 0.000 0.403 96 I N 1.726 122.339 120.570 0.072 0.000 3.145 96 I HA 0.999 5.167 4.170 -0.002 0.000 0.313 96 I C -0.888 175.350 176.117 0.203 0.000 1.122 96 I CA -1.011 60.376 61.300 0.146 0.000 0.987 96 I CB 2.455 40.325 38.000 -0.217 0.000 1.236 96 I HN 0.711 nan 8.210 nan 0.000 0.453 97 A N 4.871 127.820 122.820 0.215 0.000 2.545 97 A HA 0.740 5.059 4.320 -0.002 0.000 0.300 97 A C -0.959 176.578 177.584 -0.078 0.000 1.252 97 A CA -0.412 51.611 52.037 -0.023 0.000 0.753 97 A CB 0.413 19.367 19.000 -0.076 0.000 1.144 97 A HN 0.659 nan 8.150 nan 0.000 0.457 98 L N 1.885 122.998 121.223 -0.183 0.000 2.330 98 L HA 0.579 4.918 4.340 -0.002 0.000 0.271 98 L C 0.860 177.657 176.870 -0.122 0.000 1.013 98 L CA -0.968 53.742 54.840 -0.215 0.000 0.816 98 L CB 1.757 43.640 42.059 -0.294 0.000 1.287 98 L HN 0.757 nan 8.230 nan 0.000 0.435 99 R N 0.452 120.898 120.500 -0.091 0.000 2.954 99 R HA 0.039 4.377 4.340 -0.002 0.000 0.276 99 R C 1.232 177.509 176.300 -0.038 0.000 1.218 99 R CA -0.445 55.631 56.100 -0.039 0.000 1.149 99 R CB 0.282 30.570 30.300 -0.021 0.000 1.112 99 R HN 0.598 nan 8.270 nan 0.000 0.577 100 E N 0.539 120.730 120.200 -0.014 0.000 2.113 100 E HA -0.275 4.074 4.350 -0.002 0.000 0.210 100 E C 0.294 176.881 176.600 -0.021 0.000 1.040 100 E CA 1.531 57.924 56.400 -0.010 0.000 0.847 100 E CB -0.122 29.577 29.700 -0.002 0.000 0.755 100 E HN 0.302 nan 8.360 nan 0.000 0.459 101 N N -0.031 118.653 118.700 -0.026 0.000 2.785 101 N HA 0.177 4.916 4.740 -0.002 0.000 0.224 101 N C -1.674 173.817 175.510 -0.032 0.000 1.448 101 N CA -0.037 52.997 53.050 -0.028 0.000 0.748 101 N CB 0.517 38.995 38.487 -0.015 0.000 1.385 101 N HN -0.130 nan 8.380 nan 0.000 0.538 102 R N 0.038 120.505 120.500 -0.055 0.000 2.803 102 R HA 0.368 4.707 4.340 -0.002 0.000 0.276 102 R C 1.036 177.290 176.300 -0.078 0.000 0.978 102 R CA -0.671 55.392 56.100 -0.061 0.000 0.939 102 R CB 1.318 31.575 30.300 -0.072 0.000 1.179 102 R HN 0.177 nan 8.270 nan 0.000 0.472 103 E N 0.873 121.041 120.200 -0.052 0.000 2.012 103 E HA -0.110 4.239 4.350 -0.002 0.000 0.197 103 E C 0.770 177.320 176.600 -0.083 0.000 1.007 103 E CA 2.705 59.082 56.400 -0.038 0.000 0.816 103 E CB -0.065 29.631 29.700 -0.006 0.000 0.762 103 E HN 0.808 nan 8.360 nan 0.000 0.451 104 G N -0.823 107.913 108.800 -0.108 0.000 2.336 104 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.194 104 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.194 104 G C 0.936 175.864 174.900 0.046 0.000 0.999 104 G CA 0.592 45.609 45.100 -0.138 0.000 0.669 104 G HN 0.380 nan 8.290 nan 0.000 0.482 105 D N 0.655 121.070 120.400 0.026 0.000 2.172 105 D HA -0.020 4.619 4.640 -0.002 0.000 0.196 105 D C 1.128 177.465 176.300 0.062 0.000 0.999 105 D CA 1.495 55.520 54.000 0.041 0.000 0.856 105 D CB 0.078 40.892 40.800 0.024 0.000 0.934 105 D HN 0.538 nan 8.370 nan 0.000 0.453 106 K N -0.903 119.544 120.400 0.080 0.000 2.267 106 K HA 0.322 4.641 4.320 -0.002 0.000 0.246 106 K C 0.320 177.003 176.600 0.138 0.000 0.954 106 K CA -0.507 55.828 56.287 0.079 0.000 0.824 106 K CB 1.545 34.075 32.500 0.050 0.000 1.167 106 K HN -0.224 nan 8.250 nan 0.000 0.431 107 E N 1.335 121.578 120.200 0.071 0.000 2.418 107 E HA -0.131 4.218 4.350 -0.002 0.000 0.197 107 E C 0.459 177.101 176.600 0.070 0.000 1.026 107 E CA 0.803 57.221 56.400 0.030 0.000 0.862 107 E CB 0.439 30.123 29.700 -0.026 0.000 0.799 107 E HN 0.523 nan 8.360 nan 0.000 0.518 108 E N -0.413 119.836 120.200 0.082 0.000 2.476 108 E HA -0.026 4.323 4.350 -0.002 0.000 0.196 108 E C 0.320 176.969 176.600 0.082 0.000 1.029 108 E CA 0.158 56.598 56.400 0.068 0.000 0.896 108 E CB 0.445 30.165 29.700 0.034 0.000 1.012 108 E HN 0.080 nan 8.360 nan 0.000 0.475 109 D N 0.535 121.011 120.400 0.127 0.000 2.354 109 D HA 0.041 4.680 4.640 -0.002 0.000 0.209 109 D C -0.359 175.928 176.300 -0.021 0.000 1.015 109 D CA 0.383 54.405 54.000 0.036 0.000 0.867 109 D CB 0.117 40.909 40.800 -0.014 0.000 0.933 109 D HN 0.214 nan 8.370 nan 0.000 0.520 110 H N -0.573 118.498 119.070 0.001 0.000 2.487 110 H HA 0.676 5.231 4.556 -0.001 0.000 0.333 110 H C -0.005 175.336 175.328 0.022 0.000 1.114 110 H CA -0.438 55.619 56.048 0.016 0.000 1.310 110 H CB 1.571 31.358 29.762 0.041 0.000 1.462 110 H HN -0.071 nan 8.280 nan 0.000 0.516 111 A N 1.505 124.408 122.820 0.137 0.000 2.389 111 A HA 0.795 5.114 4.320 -0.002 0.000 0.293 111 A C 0.513 178.179 177.584 0.136 0.000 1.186 111 A CA -0.230 51.866 52.037 0.099 0.000 0.828 111 A CB 0.549 19.593 19.000 0.072 0.000 1.369 111 A HN 1.073 nan 8.150 nan 0.000 0.446 112 G N -1.080 107.733 108.800 0.022 0.000 2.692 112 G HA2 0.190 4.149 3.960 -0.002 0.000 0.248 112 G HA3 0.190 4.149 3.960 -0.002 0.000 0.248 112 G C -0.212 174.578 174.900 -0.182 0.000 1.340 112 G CA 0.101 45.082 45.100 -0.199 0.000 0.896 112 G HN 1.757 nan 8.290 nan 0.000 0.570 113 T N 0.378 114.716 114.554 -0.360 0.000 3.237 113 T HA 0.504 4.853 4.350 -0.002 0.000 0.319 113 T C -0.699 173.996 174.700 -0.008 0.000 1.037 113 T CA -0.406 61.628 62.100 -0.111 0.000 1.048 113 T CB 0.917 69.731 68.868 -0.090 0.000 1.081 113 T HN 0.580 nan 8.240 nan 0.000 0.455 114 F N 2.263 122.435 119.950 0.371 0.000 2.389 114 F HA 0.470 4.995 4.527 -0.002 0.000 0.337 114 F C 1.039 177.108 175.800 0.448 0.000 1.112 114 F CA -0.405 57.865 58.000 0.451 0.000 1.192 114 F CB 0.963 40.251 39.000 0.479 0.000 1.185 114 F HN 0.339 nan 8.300 nan 0.000 0.552 115 Q N 3.405 123.559 119.800 0.591 0.000 2.330 115 Q HA 0.457 4.796 4.340 -0.002 0.000 0.269 115 Q C -0.616 175.559 176.000 0.292 0.000 1.022 115 Q CA -0.829 55.248 55.803 0.456 0.000 0.796 115 Q CB 2.425 31.445 28.738 0.471 0.000 1.271 115 Q HN 0.623 nan 8.270 nan 0.000 0.450 116 I N 0.873 121.518 120.570 0.125 0.000 2.471 116 I HA 0.131 4.300 4.170 -0.002 0.000 0.286 116 I C 0.420 176.563 176.117 0.044 0.000 1.079 116 I CA -0.104 61.184 61.300 -0.020 0.000 1.398 116 I CB 0.574 38.488 38.000 -0.142 0.000 1.403 116 I HN 0.722 nan 8.210 nan 0.000 0.530 117 I N 3.465 124.003 120.570 -0.052 0.000 2.260 117 I HA -0.048 4.121 4.170 -0.002 0.000 0.237 117 I C 0.718 176.824 176.117 -0.017 0.000 1.075 117 I CA 1.087 62.347 61.300 -0.067 0.000 1.376 117 I CB -0.121 37.726 38.000 -0.255 0.000 1.107 117 I HN 0.726 nan 8.210 nan 0.000 0.420 118 D N 1.631 122.009 120.400 -0.036 0.000 2.468 118 D HA -0.006 4.632 4.640 -0.002 0.000 0.218 118 D C 1.250 177.546 176.300 -0.008 0.000 1.155 118 D CA -0.110 53.882 54.000 -0.014 0.000 0.924 118 D CB 0.479 41.268 40.800 -0.018 0.000 1.029 118 D HN 0.226 nan 8.370 nan 0.000 0.515 119 E N 2.348 122.550 120.200 0.004 0.000 2.511 119 E HA -0.160 4.189 4.350 -0.002 0.000 0.196 119 E C 0.924 177.526 176.600 0.004 0.000 1.066 119 E CA 0.412 56.814 56.400 0.003 0.000 0.871 119 E CB 0.311 30.026 29.700 0.024 0.000 0.863 119 E HN 0.429 nan 8.360 nan 0.000 0.520 120 E N 1.598 121.800 120.200 0.004 0.000 2.051 120 E HA -0.056 4.293 4.350 -0.002 0.000 0.189 120 E C 1.005 177.606 176.600 0.003 0.000 0.979 120 E CA 1.146 57.549 56.400 0.004 0.000 0.803 120 E CB 0.228 29.930 29.700 0.003 0.000 0.761 120 E HN 0.322 nan 8.360 nan 0.000 0.451 121 E N -0.867 119.338 120.200 0.009 0.000 2.676 121 E HA 0.124 4.473 4.350 -0.002 0.000 0.222 121 E C -0.712 175.921 176.600 0.055 0.000 0.968 121 E CA 0.064 56.478 56.400 0.023 0.000 1.090 121 E CB 1.091 30.806 29.700 0.025 0.000 1.066 121 E HN 0.177 nan 8.360 nan 0.000 0.496 122 T N -1.513 113.062 114.554 0.035 0.000 2.940 122 T HA 0.547 4.895 4.350 -0.002 0.000 0.288 122 T C -0.472 174.174 174.700 -0.089 0.000 1.033 122 T CA -0.740 61.373 62.100 0.023 0.000 1.033 122 T CB 2.304 71.228 68.868 0.092 0.000 1.079 122 T HN 0.014 nan 8.240 nan 0.000 0.496 123 Q N 1.186 120.879 119.800 -0.177 0.000 2.479 123 Q HA 0.380 4.719 4.340 -0.002 0.000 0.276 123 Q C -1.861 173.989 176.000 -0.249 0.000 0.989 123 Q CA -0.874 54.819 55.803 -0.183 0.000 0.864 123 Q CB 1.551 30.238 28.738 -0.084 0.000 1.444 123 Q HN 0.696 nan 8.270 nan 0.000 0.388 124 F N 2.143 122.078 119.950 -0.025 0.000 2.484 124 F HA 0.232 4.757 4.527 -0.002 0.000 0.360 124 F C 1.120 176.889 175.800 -0.051 0.000 1.101 124 F CA -0.234 57.748 58.000 -0.031 0.000 1.251 124 F CB 0.823 39.824 39.000 0.002 0.000 1.132 124 F HN 0.500 nan 8.300 nan 0.000 0.570 125 M N 3.311 122.992 119.600 0.134 0.000 2.269 125 M HA -0.044 4.435 4.480 -0.002 0.000 0.350 125 M C 1.457 177.787 176.300 0.050 0.000 1.429 125 M CA 0.069 55.395 55.300 0.043 0.000 1.063 125 M CB 0.828 33.440 32.600 0.019 0.000 1.841 125 M HN 0.866 nan 8.290 nan 0.000 0.455 126 S N 3.027 118.741 115.700 0.023 0.000 2.423 126 S HA -0.111 4.358 4.470 -0.002 0.000 0.231 126 S C 1.033 175.633 174.600 0.000 0.000 1.014 126 S CA 1.607 59.817 58.200 0.016 0.000 0.965 126 S CB -0.310 62.895 63.200 0.009 0.000 0.785 126 S HN 0.925 nan 8.310 nan 0.000 0.495 127 N N -0.516 118.181 118.700 -0.005 0.000 2.280 127 N HA 0.231 4.970 4.740 -0.002 0.000 0.192 127 N C -0.522 174.977 175.510 -0.018 0.000 1.109 127 N CA 0.230 53.273 53.050 -0.011 0.000 0.855 127 N CB 0.784 39.265 38.487 -0.010 0.000 0.974 127 N HN 0.445 nan 8.380 nan 0.000 0.482 128 c N 0.948 119.537 118.600 -0.019 0.000 3.296 128 c HA 0.333 4.902 4.570 -0.002 0.000 0.317 128 c C -1.986 172.077 174.090 -0.045 0.000 1.040 128 c CA -1.439 54.859 56.329 -0.050 0.000 1.352 128 c CB 0.581 43.067 42.510 -0.040 0.000 1.797 128 c HN 0.204 nan 8.230 nan 0.000 0.552 129 P HA -0.051 nan 4.420 nan 0.000 0.230 129 P C 1.052 178.239 177.300 -0.188 0.000 1.158 129 P CA 1.125 64.164 63.100 -0.103 0.000 0.769 129 P CB 0.288 31.891 31.700 -0.161 0.000 0.807 130 V N -1.350 118.481 119.914 -0.138 0.000 3.647 130 V HA 0.407 4.526 4.120 -0.002 0.000 0.279 130 V C 0.699 176.924 176.094 0.219 0.000 1.314 130 V CA 0.140 62.408 62.300 -0.054 0.000 1.125 130 V CB -0.672 31.030 31.823 -0.202 0.000 0.907 130 V HN 0.036 nan 8.190 nan 0.000 0.434 131 A N -0.306 122.632 122.820 0.196 0.000 2.311 131 A HA 0.779 5.098 4.320 -0.002 0.000 0.334 131 A C -0.864 176.810 177.584 0.150 0.000 1.139 131 A CA -0.446 51.706 52.037 0.192 0.000 0.830 131 A CB 1.867 20.933 19.000 0.111 0.000 1.234 131 A HN 0.179 nan 8.150 nan 0.000 0.483 132 V N 1.561 121.414 119.914 -0.100 0.000 2.448 132 V HA 0.689 4.808 4.120 -0.002 0.000 0.295 132 V C 0.316 176.204 176.094 -0.344 0.000 1.025 132 V CA 0.065 62.204 62.300 -0.269 0.000 0.859 132 V CB 1.366 32.914 31.823 -0.458 0.000 0.988 132 V HN 1.219 nan 8.190 nan 0.000 0.431 133 T N 0.275 114.542 114.554 -0.478 0.000 2.864 133 T HA 0.629 4.978 4.350 -0.002 0.000 0.289 133 T C -0.497 173.673 174.700 -0.884 0.000 1.082 133 T CA -0.809 60.774 62.100 -0.862 0.000 1.009 133 T CB 2.066 70.656 68.868 -0.463 0.000 1.234 133 T HN 0.695 nan 8.240 nan 0.000 0.526 134 E N 0.628 120.265 120.200 -0.939 0.000 2.392 134 E HA 0.259 4.608 4.350 -0.002 0.000 0.259 134 E C -0.001 176.505 176.600 -0.156 0.000 1.108 134 E CA -0.389 55.849 56.400 -0.270 0.000 0.916 134 E CB 0.870 30.554 29.700 -0.026 0.000 0.989 134 E HN 0.574 nan 8.360 nan 0.000 0.432 135 S N 0.569 116.236 115.700 -0.054 0.000 2.492 135 S HA 0.064 4.533 4.470 -0.002 0.000 0.218 135 S C 0.572 175.156 174.600 -0.028 0.000 1.016 135 S CA 0.663 58.837 58.200 -0.044 0.000 0.916 135 S CB 0.066 63.251 63.200 -0.024 0.000 0.791 135 S HN 0.827 nan 8.310 nan 0.000 0.513 136 T N -0.391 114.155 114.554 -0.012 0.000 2.916 136 T HA 0.423 4.772 4.350 -0.002 0.000 0.305 136 T C -3.166 171.537 174.700 0.005 0.000 1.119 136 T CA -1.840 60.256 62.100 -0.007 0.000 1.008 136 T CB 2.127 70.992 68.868 -0.005 0.000 1.129 136 T HN -0.218 nan 8.240 nan 0.000 0.480 137 P HA 0.125 nan 4.420 nan 0.000 0.271 137 P C 0.251 177.563 177.300 0.020 0.000 1.535 137 P CA -0.403 62.708 63.100 0.018 0.000 0.820 137 P CB -0.181 31.527 31.700 0.013 0.000 1.606 138 R N 1.599 122.102 120.500 0.005 0.000 2.585 138 R HA 0.026 4.365 4.340 -0.002 0.000 0.275 138 R C 0.258 176.541 176.300 -0.028 0.000 1.018 138 R CA -0.103 55.985 56.100 -0.020 0.000 1.072 138 R CB 0.362 30.644 30.300 -0.030 0.000 0.953 138 R HN 0.141 nan 8.270 nan 0.000 0.419 139 R N 3.905 124.372 120.500 -0.055 0.000 2.570 139 R HA 0.055 4.394 4.340 -0.002 0.000 0.277 139 R C -0.003 176.210 176.300 -0.145 0.000 1.039 139 R CA 0.564 56.621 56.100 -0.072 0.000 1.065 139 R CB 0.434 30.556 30.300 -0.297 0.000 0.964 139 R HN 0.722 nan 8.270 nan 0.000 0.428 140 R N -0.470 119.899 120.500 -0.219 0.000 2.716 140 R HA 0.250 4.589 4.340 -0.002 0.000 0.271 140 R C -0.192 175.788 176.300 -0.533 0.000 1.028 140 R CA -0.748 55.120 56.100 -0.387 0.000 0.883 140 R CB 1.079 31.108 30.300 -0.451 0.000 1.250 140 R HN 0.595 nan 8.270 nan 0.000 0.465 141 T N -2.373 112.000 114.554 -0.303 0.000 2.985 141 T HA 0.299 4.648 4.350 -0.002 0.000 0.254 141 T C 0.499 175.291 174.700 0.154 0.000 1.021 141 T CA -0.217 61.867 62.100 -0.027 0.000 0.957 141 T CB 0.211 69.099 68.868 0.033 0.000 1.047 141 T HN 0.614 nan 8.240 nan 0.000 0.511 142 R N 0.548 121.068 120.500 0.033 0.000 2.579 142 R HA 0.551 4.889 4.340 -0.002 0.000 0.260 142 R C -2.148 174.178 176.300 0.043 0.000 1.103 142 R CA -0.829 55.358 56.100 0.144 0.000 0.942 142 R CB 1.380 31.716 30.300 0.060 0.000 1.251 142 R HN 0.392 nan 8.270 nan 0.000 0.450 143 I N 0.048 120.625 120.570 0.013 0.000 2.969 143 I HA 0.575 4.744 4.170 -0.002 0.000 0.307 143 I C -1.313 174.708 176.117 -0.161 0.000 1.149 143 I CA -0.610 60.599 61.300 -0.152 0.000 1.008 143 I CB 2.313 40.062 38.000 -0.417 0.000 1.232 143 I HN 0.675 nan 8.210 nan 0.000 0.435 144 Q N 3.441 123.154 119.800 -0.145 0.000 2.379 144 Q HA 0.856 5.195 4.340 -0.002 0.000 0.278 144 Q C -1.445 174.461 176.000 -0.158 0.000 1.068 144 Q CA -1.000 54.721 55.803 -0.136 0.000 0.816 144 Q CB 2.845 31.507 28.738 -0.127 0.000 1.387 144 Q HN 0.963 nan 8.270 nan 0.000 0.413 145 V N -1.558 118.288 119.914 -0.114 0.000 3.141 145 V HA 0.703 4.822 4.120 -0.002 0.000 0.312 145 V C -0.942 175.127 176.094 -0.042 0.000 1.157 145 V CA -1.036 61.218 62.300 -0.077 0.000 1.041 145 V CB 1.497 33.375 31.823 0.092 0.000 1.071 145 V HN 0.805 nan 8.190 nan 0.000 0.441 146 F N 0.449 120.566 119.950 0.279 0.000 2.380 146 F HA 0.650 5.176 4.527 -0.002 0.000 0.321 146 F C -0.434 175.648 175.800 0.469 0.000 1.103 146 F CA -0.199 57.983 58.000 0.303 0.000 1.067 146 F CB 1.572 40.688 39.000 0.193 0.000 1.265 146 F HN 0.769 nan 8.300 nan 0.000 0.517 147 W N 3.993 125.523 121.300 0.384 0.000 2.740 147 W HA 0.563 5.223 4.660 -0.001 0.000 0.316 147 W C -1.795 174.790 176.519 0.110 0.000 1.020 147 W CA -0.976 56.441 57.345 0.119 0.000 1.278 147 W CB 0.469 29.908 29.460 -0.035 0.000 1.224 147 W HN 0.275 nan 8.180 nan 0.000 0.393 148 I N 5.917 126.254 120.570 -0.388 0.000 2.517 148 I HA 0.242 4.411 4.170 -0.002 0.000 0.285 148 I C 1.190 176.677 176.117 -1.049 0.000 1.106 148 I CA -0.017 60.986 61.300 -0.496 0.000 1.402 148 I CB 0.357 38.187 38.000 -0.283 0.000 1.399 148 I HN 0.550 nan 8.210 nan 0.000 0.535 149 A N 9.556 131.839 122.820 -0.895 0.000 2.425 149 A HA 0.489 4.808 4.320 -0.002 0.000 0.249 149 A C -2.151 175.115 177.584 -0.531 0.000 1.084 149 A CA -1.162 50.233 52.037 -1.070 0.000 0.781 149 A CB -0.304 18.452 19.000 -0.408 0.000 1.019 149 A HN 0.500 nan 8.150 nan 0.000 0.490 150 P HA 0.332 nan 4.420 nan 0.000 0.274 150 P C -2.582 174.715 177.300 -0.005 0.000 1.246 150 P CA -1.232 61.775 63.100 -0.156 0.000 0.795 150 P CB -0.082 31.569 31.700 -0.082 0.000 1.006 151 P HA 0.089 nan 4.420 nan 0.000 0.312 151 P C -0.446 176.879 177.300 0.042 0.000 1.307 151 P CA -0.365 62.745 63.100 0.016 0.000 0.738 151 P CB -0.376 31.321 31.700 -0.005 0.000 1.422 152 A N 0.022 122.855 122.820 0.022 0.000 2.550 152 A HA 0.255 4.574 4.320 -0.002 0.000 0.273 152 A C 1.372 178.964 177.584 0.012 0.000 1.017 152 A CA 0.734 52.779 52.037 0.014 0.000 0.910 152 A CB -2.060 16.944 19.000 0.006 0.000 0.891 152 A HN 0.834 nan 8.150 nan 0.000 0.507 153 G N 2.954 111.751 108.800 -0.005 0.000 2.451 153 G HA2 -0.291 3.667 3.960 -0.002 0.000 0.296 153 G HA3 -0.291 3.667 3.960 -0.002 0.000 0.296 153 G C 0.878 175.785 174.900 0.011 0.000 0.922 153 G CA 1.056 46.140 45.100 -0.026 0.000 1.074 153 G HN 1.565 nan 8.290 nan 0.000 0.509 154 T N -0.574 114.014 114.554 0.058 0.000 3.139 154 T HA 0.351 4.700 4.350 -0.002 0.000 0.267 154 T C 1.919 176.662 174.700 0.071 0.000 1.164 154 T CA 2.027 64.166 62.100 0.065 0.000 1.075 154 T CB -0.644 68.274 68.868 0.083 0.000 0.904 154 T HN 2.325 nan 8.240 nan 0.000 0.540 155 G N -0.280 108.557 108.800 0.062 0.000 2.632 155 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.224 155 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.224 155 G C -0.082 174.894 174.900 0.125 0.000 1.341 155 G CA -0.540 44.587 45.100 0.045 0.000 0.880 155 G HN 0.539 nan 8.290 nan 0.000 0.566 156 c N 0.571 119.220 118.600 0.082 0.000 2.585 156 c HA 0.583 5.152 4.570 -0.002 0.000 0.406 156 c C 1.274 175.421 174.090 0.094 0.000 1.312 156 c CA 0.159 56.557 56.329 0.115 0.000 1.924 156 c CB -0.504 42.031 42.510 0.042 0.000 2.578 156 c HN 1.342 nan 8.230 nan 0.000 0.580 157 V N 2.723 122.697 119.914 0.100 0.000 2.881 157 V HA 0.760 4.879 4.120 -0.002 0.000 0.316 157 V C -0.591 175.439 176.094 -0.106 0.000 1.070 157 V CA -0.763 61.522 62.300 -0.025 0.000 0.976 157 V CB 1.849 33.639 31.823 -0.056 0.000 1.038 157 V HN 0.785 nan 8.190 nan 0.000 0.446 158 I N 2.932 123.410 120.570 -0.153 0.000 2.468 158 I HA 0.498 4.667 4.170 -0.002 0.000 0.285 158 I C -0.907 175.070 176.117 -0.233 0.000 1.039 158 I CA -0.634 60.563 61.300 -0.172 0.000 1.074 158 I CB 1.371 39.306 38.000 -0.108 0.000 1.228 158 I HN 0.677 nan 8.210 nan 0.000 0.436 159 L N 8.109 129.159 121.223 -0.289 0.000 2.290 159 L HA 0.476 4.815 4.340 -0.002 0.000 0.284 159 L C -0.320 176.472 176.870 -0.131 0.000 1.078 159 L CA -0.280 54.395 54.840 -0.277 0.000 0.815 159 L CB 0.589 42.405 42.059 -0.406 0.000 1.162 159 L HN 0.458 nan 8.230 nan 0.000 0.435 160 K N 2.802 123.157 120.400 -0.075 0.000 2.422 160 K HA 0.828 5.147 4.320 -0.002 0.000 0.251 160 K C -1.051 175.641 176.600 0.154 0.000 0.933 160 K CA -0.707 55.589 56.287 0.015 0.000 0.798 160 K CB 2.677 35.142 32.500 -0.058 0.000 1.238 160 K HN 0.625 nan 8.250 nan 0.000 0.428 161 A N 0.872 123.828 122.820 0.227 0.000 2.386 161 A HA 0.774 5.093 4.320 -0.002 0.000 0.308 161 A C -1.051 176.645 177.584 0.186 0.000 1.128 161 A CA -0.681 51.492 52.037 0.227 0.000 0.789 161 A CB 1.878 20.901 19.000 0.040 0.000 1.325 161 A HN 0.483 nan 8.150 nan 0.000 0.437 162 S N 0.187 115.887 115.700 0.001 0.000 2.668 162 S HA 0.430 4.899 4.470 -0.002 0.000 0.277 162 S C -0.001 174.452 174.600 -0.245 0.000 1.170 162 S CA -0.273 57.762 58.200 -0.275 0.000 0.994 162 S CB 0.499 63.200 63.200 -0.833 0.000 1.051 162 S HN 1.311 nan 8.310 nan 0.000 0.484 163 I N 3.207 123.601 120.570 -0.293 0.000 3.883 163 I HA 0.522 4.691 4.170 -0.002 0.000 0.326 163 I C 0.308 176.255 176.117 -0.283 0.000 1.283 163 I CA -0.281 60.807 61.300 -0.353 0.000 1.161 163 I CB 0.557 38.156 38.000 -0.669 0.000 1.012 163 I HN 0.374 nan 8.210 nan 0.000 0.421 164 V N 3.415 123.184 119.914 -0.241 0.000 2.432 164 V HA 0.264 4.383 4.120 -0.002 0.000 0.271 164 V C -0.191 175.814 176.094 -0.148 0.000 1.046 164 V CA -0.099 62.093 62.300 -0.180 0.000 0.945 164 V CB 0.879 32.625 31.823 -0.129 0.000 0.992 164 V HN 0.314 nan 8.190 nan 0.000 0.471 165 Q N 7.256 126.987 119.800 -0.113 0.000 2.569 165 Q HA 0.438 4.777 4.340 -0.002 0.000 0.226 165 Q C -0.516 175.448 176.000 -0.060 0.000 1.136 165 Q CA -0.118 55.633 55.803 -0.088 0.000 0.947 165 Q CB 0.829 29.524 28.738 -0.071 0.000 1.218 165 Q HN 0.656 nan 8.270 nan 0.000 0.547 166 K N 0.573 120.940 120.400 -0.055 0.000 2.349 166 K HA 0.409 4.728 4.320 -0.002 0.000 0.243 166 K C 1.053 177.630 176.600 -0.038 0.000 1.058 166 K CA -0.786 55.485 56.287 -0.026 0.000 0.871 166 K CB 1.483 33.992 32.500 0.015 0.000 1.337 166 K HN 0.299 nan 8.250 nan 0.000 0.469 167 R N 0.101 120.587 120.500 -0.023 0.000 2.115 167 R HA 0.100 4.439 4.340 -0.002 0.000 0.226 167 R C 0.377 176.645 176.300 -0.053 0.000 1.100 167 R CA 0.958 57.038 56.100 -0.032 0.000 0.980 167 R CB -0.214 30.076 30.300 -0.018 0.000 0.875 167 R HN 0.405 nan 8.270 nan 0.000 0.445 168 I N 2.075 122.610 120.570 -0.059 0.000 2.321 168 I HA 0.260 4.429 4.170 -0.002 0.000 0.291 168 I C -0.569 175.399 176.117 -0.249 0.000 0.998 168 I CA -0.908 60.295 61.300 -0.161 0.000 1.227 168 I CB 1.831 39.736 38.000 -0.157 0.000 1.368 168 I HN 0.053 nan 8.210 nan 0.000 0.466 169 I N 7.132 127.523 120.570 -0.299 0.000 2.307 169 I HA 0.252 4.421 4.170 -0.002 0.000 0.289 169 I C -0.751 175.104 176.117 -0.436 0.000 1.021 169 I CA -0.321 60.790 61.300 -0.315 0.000 1.224 169 I CB 0.233 38.097 38.000 -0.227 0.000 1.376 169 I HN 0.350 nan 8.210 nan 0.000 0.470 170 Y N 5.879 126.034 120.300 -0.241 0.000 2.342 170 Y HA 0.561 5.110 4.550 -0.002 0.000 0.334 170 Y C -0.366 175.344 175.900 -0.315 0.000 1.067 170 Y CA -0.421 57.603 58.100 -0.127 0.000 1.128 170 Y CB 1.040 39.466 38.460 -0.057 0.000 1.200 170 Y HN 0.319 nan 8.280 nan 0.000 0.464 171 F N 1.517 121.548 119.950 0.135 0.000 2.495 171 F HA 0.354 4.879 4.527 -0.003 0.000 0.327 171 F C 0.078 175.920 175.800 0.071 0.000 1.103 171 F CA -1.281 56.761 58.000 0.071 0.000 0.949 171 F CB 1.520 40.536 39.000 0.027 0.000 1.142 171 F HN 0.451 nan 8.300 nan 0.000 0.457 172 Q N 1.130 121.055 119.800 0.207 0.000 2.492 172 Q HA 0.139 4.478 4.340 -0.002 0.000 0.238 172 Q C -0.671 175.403 176.000 0.123 0.000 1.045 172 Q CA -0.266 55.616 55.803 0.132 0.000 0.934 172 Q CB 0.921 29.712 28.738 0.089 0.000 1.276 172 Q HN 0.623 nan 8.270 nan 0.000 0.521 173 D N 0.487 120.933 120.400 0.076 0.000 2.149 173 D HA 0.027 4.666 4.640 -0.002 0.000 0.206 173 D C -0.276 176.042 176.300 0.030 0.000 0.967 173 D CA 1.066 55.094 54.000 0.046 0.000 0.848 173 D CB 0.381 41.199 40.800 0.031 0.000 0.998 173 D HN 0.571 nan 8.370 nan 0.000 0.474 174 E N -1.091 119.126 120.200 0.030 0.000 2.312 174 E HA 0.645 4.994 4.350 -0.002 0.000 0.267 174 E C -0.144 176.471 176.600 0.024 0.000 0.894 174 E CA -0.791 55.620 56.400 0.019 0.000 0.773 174 E CB 2.564 32.271 29.700 0.011 0.000 1.241 174 E HN 0.135 nan 8.360 nan 0.000 0.432 175 G N 0.014 108.825 108.800 0.019 0.000 2.359 175 G HA2 -0.091 3.868 3.960 -0.002 0.000 0.303 175 G HA3 -0.091 3.868 3.960 -0.002 0.000 0.303 175 G C 0.386 175.300 174.900 0.024 0.000 1.293 175 G CA -0.172 44.942 45.100 0.023 0.000 0.964 175 G HN 0.585 nan 8.290 nan 0.000 0.531 176 S N -1.033 114.685 115.700 0.031 0.000 2.474 176 S HA 0.054 4.523 4.470 -0.002 0.000 0.235 176 S C 1.798 176.417 174.600 0.032 0.000 0.997 176 S CA 1.485 59.703 58.200 0.030 0.000 0.949 176 S CB -0.233 62.990 63.200 0.038 0.000 0.766 176 S HN 0.734 nan 8.310 nan 0.000 0.517 177 L N 1.266 122.513 121.223 0.041 0.000 2.728 177 L HA 0.349 4.688 4.340 -0.002 0.000 0.235 177 L C -0.108 176.782 176.870 0.033 0.000 1.197 177 L CA -0.079 54.782 54.840 0.035 0.000 0.992 177 L CB 0.013 42.099 42.059 0.045 0.000 1.263 177 L HN 0.216 nan 8.230 nan 0.000 0.484 178 T N 0.514 115.077 114.554 0.015 0.000 2.991 178 T HA 0.427 4.776 4.350 -0.002 0.000 0.303 178 T C -0.635 174.048 174.700 -0.029 0.000 1.015 178 T CA -0.657 61.440 62.100 -0.006 0.000 1.007 178 T CB 2.015 70.888 68.868 0.008 0.000 1.034 178 T HN -0.125 nan 8.240 nan 0.000 0.446 179 K N 3.213 123.573 120.400 -0.065 0.000 2.397 179 K HA 0.435 4.754 4.320 -0.002 0.000 0.253 179 K C -0.384 176.148 176.600 -0.114 0.000 0.932 179 K CA -0.876 55.364 56.287 -0.079 0.000 0.795 179 K CB 2.623 35.070 32.500 -0.089 0.000 1.159 179 K HN 0.689 nan 8.250 nan 0.000 0.424 180 K N 2.589 122.943 120.400 -0.077 0.000 2.156 180 K HA 0.720 5.039 4.320 -0.002 0.000 0.254 180 K C -0.740 175.836 176.600 -0.040 0.000 0.950 180 K CA -0.805 55.439 56.287 -0.071 0.000 0.849 180 K CB 1.157 33.635 32.500 -0.038 0.000 1.100 180 K HN 0.369 nan 8.250 nan 0.000 0.434 181 L N 1.423 122.647 121.223 0.002 0.000 2.434 181 L HA 0.533 4.872 4.340 -0.002 0.000 0.260 181 L C -0.886 176.147 176.870 0.271 0.000 0.983 181 L CA -0.803 54.117 54.840 0.133 0.000 0.820 181 L CB 2.228 44.390 42.059 0.171 0.000 1.361 181 L HN 0.873 nan 8.230 nan 0.000 0.410 182 c N 0.105 118.771 118.600 0.111 0.000 3.292 182 c HA 1.017 5.586 4.570 -0.002 0.000 0.369 182 c C 0.602 174.251 174.090 -0.736 0.000 2.360 182 c CA 0.648 56.905 56.329 -0.120 0.000 1.526 182 c CB 1.363 43.800 42.510 -0.121 0.000 2.784 182 c HN 1.135 nan 8.230 nan 0.000 0.490 183 E N 0.000 119.783 120.200 -0.695 0.000 2.725 183 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 183 E CA 0.000 55.834 56.400 -0.943 0.000 0.976 183 E CB 0.000 28.581 29.700 -1.865 0.000 0.812 183 E HN 0.000 nan 8.360 nan 0.000 0.440