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 2j6w_1_B DATA FIRST_RESID 50 DATA SEQUENCE SMVEVLADHP GELVRTDSPN FLSSVLPTHW RSNKTLPIAF KVVALGDVPD DATA SEQUENCE GTLVTVMAGN DENYSAELRN ATAAMKNQVA RFNDLRFVGR SGRGKSFTLT DATA SEQUENCE ITVFTNPPQV ATYHNAIKIT VDGP 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 50 S HA 0.000 nan 4.470 nan 0.000 0.327 50 S C 0.000 174.577 174.600 -0.039 0.000 1.055 50 S CA 0.000 58.176 58.200 -0.039 0.000 1.107 50 S CB 0.000 63.180 63.200 -0.034 0.000 0.593 51 M N 1.562 121.139 119.600 -0.039 0.000 2.080 51 M HA -0.109 4.370 4.480 -0.001 0.000 0.260 51 M C 2.077 178.359 176.300 -0.029 0.000 1.068 51 M CA 2.831 58.111 55.300 -0.034 0.000 1.109 51 M CB -0.555 32.026 32.600 -0.032 0.000 1.342 51 M HN 0.888 nan 8.290 nan 0.000 0.405 52 V N -1.558 118.340 119.914 -0.028 0.000 2.392 52 V HA -0.252 3.867 4.120 -0.001 0.000 0.249 52 V C 1.702 177.778 176.094 -0.030 0.000 1.059 52 V CA 2.286 64.570 62.300 -0.027 0.000 1.051 52 V CB -1.333 30.476 31.823 -0.024 0.000 0.658 52 V HN 0.580 nan 8.190 nan 0.000 0.455 53 E N 0.476 120.656 120.200 -0.033 0.000 2.072 53 E HA -0.076 4.273 4.350 -0.001 0.000 0.190 53 E C 2.361 178.933 176.600 -0.047 0.000 0.982 53 E CA 1.420 57.796 56.400 -0.040 0.000 0.803 53 E CB -0.212 29.465 29.700 -0.039 0.000 0.755 53 E HN 0.572 nan 8.360 nan 0.000 0.453 54 V N 1.702 121.593 119.914 -0.039 0.000 2.307 54 V HA -0.228 3.891 4.120 -0.001 0.000 0.245 54 V C 2.335 178.413 176.094 -0.026 0.000 1.045 54 V CA 1.368 63.648 62.300 -0.033 0.000 1.024 54 V CB -0.422 31.388 31.823 -0.022 0.000 0.651 54 V HN 0.250 nan 8.190 nan 0.000 0.449 55 L N 0.175 121.385 121.223 -0.022 0.000 2.131 55 L HA -0.121 4.218 4.340 -0.001 0.000 0.210 55 L C 2.529 179.386 176.870 -0.021 0.000 1.092 55 L CA 1.430 56.261 54.840 -0.016 0.000 0.759 55 L CB -0.618 41.429 42.059 -0.020 0.000 0.903 55 L HN 0.372 nan 8.230 nan 0.000 0.435 56 A N -0.944 121.854 122.820 -0.036 0.000 2.123 56 A HA -0.161 4.158 4.320 -0.001 0.000 0.214 56 A C 1.857 179.392 177.584 -0.082 0.000 1.152 56 A CA 1.101 53.111 52.037 -0.044 0.000 0.728 56 A CB -0.284 18.691 19.000 -0.041 0.000 0.814 56 A HN 0.329 nan 8.150 nan 0.000 0.464 57 D N -0.176 120.146 120.400 -0.129 0.000 2.117 57 D HA -0.114 4.525 4.640 -0.001 0.000 0.197 57 D C 0.125 176.120 176.300 -0.507 0.000 0.987 57 D CA 1.180 55.002 54.000 -0.297 0.000 0.829 57 D CB -0.101 40.522 40.800 -0.294 0.000 0.961 57 D HN 0.640 nan 8.370 nan 0.000 0.460 58 H N -1.374 117.697 119.070 0.001 0.000 2.488 58 H HA 0.360 4.915 4.556 -0.002 0.000 0.237 58 H C -2.398 172.934 175.328 0.007 0.000 1.395 58 H CA -1.744 54.307 56.048 0.005 0.000 1.491 58 H CB 1.346 31.112 29.762 0.007 0.000 1.567 58 H HN -0.017 nan 8.280 nan 0.000 0.508 59 P HA -0.015 nan 4.420 nan 0.000 0.260 59 P C 1.223 178.555 177.300 0.054 0.000 1.185 59 P CA 1.485 64.611 63.100 0.044 0.000 0.763 59 P CB 0.710 32.426 31.700 0.027 0.000 0.776 60 G N 3.111 111.938 108.800 0.044 0.000 2.268 60 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.240 60 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.240 60 G C 1.117 176.054 174.900 0.062 0.000 1.010 60 G CA 0.213 45.341 45.100 0.047 0.000 0.618 60 G HN 0.522 nan 8.290 nan 0.000 0.516 61 E N -0.158 120.087 120.200 0.075 0.000 2.072 61 E HA 0.168 4.517 4.350 -0.001 0.000 0.190 61 E C 0.924 177.571 176.600 0.080 0.000 0.982 61 E CA 0.547 56.992 56.400 0.075 0.000 0.803 61 E CB 0.114 29.857 29.700 0.071 0.000 0.755 61 E HN 0.498 nan 8.360 nan 0.000 0.453 62 L N 2.002 123.269 121.223 0.073 0.000 2.296 62 L HA 0.299 4.638 4.340 -0.001 0.000 0.286 62 L C -0.182 176.707 176.870 0.031 0.000 1.023 62 L CA -0.927 53.950 54.840 0.061 0.000 0.812 62 L CB 1.579 43.671 42.059 0.055 0.000 1.223 62 L HN -0.093 nan 8.230 nan 0.000 0.421 63 V N 0.703 120.633 119.914 0.027 0.000 2.994 63 V HA 0.613 4.732 4.120 -0.001 0.000 0.318 63 V C 0.107 176.155 176.094 -0.077 0.000 1.085 63 V CA -1.184 61.060 62.300 -0.092 0.000 0.998 63 V CB 1.695 33.358 31.823 -0.267 0.000 1.063 63 V HN 0.692 nan 8.190 nan 0.000 0.447 64 R N 0.820 121.224 120.500 -0.162 0.000 2.707 64 R HA 0.572 4.911 4.340 -0.001 0.000 0.270 64 R C 0.344 176.632 176.300 -0.020 0.000 1.083 64 R CA 0.343 56.400 56.100 -0.072 0.000 1.182 64 R CB 0.793 31.045 30.300 -0.079 0.000 1.084 64 R HN 1.063 nan 8.270 nan 0.000 0.528 65 T N -3.001 111.594 114.554 0.069 0.000 2.910 65 T HA 0.138 4.487 4.350 -0.001 0.000 0.287 65 T C 0.485 175.242 174.700 0.095 0.000 1.050 65 T CA -0.847 61.325 62.100 0.122 0.000 1.011 65 T CB 1.332 70.314 68.868 0.191 0.000 1.195 65 T HN 0.616 nan 8.240 nan 0.000 0.540 66 D N -0.181 120.277 120.400 0.097 0.000 2.348 66 D HA 0.037 4.676 4.640 -0.001 0.000 0.216 66 D C 0.830 177.181 176.300 0.084 0.000 0.970 66 D CA 0.201 54.246 54.000 0.075 0.000 0.889 66 D CB -0.344 40.494 40.800 0.063 0.000 0.912 66 D HN 0.417 nan 8.370 nan 0.000 0.524 67 S N 0.902 116.679 115.700 0.127 0.000 2.499 67 S HA 0.295 4.764 4.470 -0.001 0.000 0.279 67 S C -1.596 173.073 174.600 0.115 0.000 1.219 67 S CA -1.434 56.859 58.200 0.156 0.000 1.062 67 S CB 1.445 64.834 63.200 0.315 0.000 0.978 67 S HN -0.117 nan 8.310 nan 0.000 0.489 68 P HA 0.014 nan 4.420 nan 0.000 0.229 68 P C 0.356 177.625 177.300 -0.051 0.000 1.160 68 P CA 0.683 63.787 63.100 0.007 0.000 0.777 68 P CB 0.068 31.764 31.700 -0.006 0.000 0.814 69 N N -0.718 117.920 118.700 -0.103 0.000 2.467 69 N HA 0.070 4.809 4.740 -0.001 0.000 0.184 69 N C 0.007 175.084 175.510 -0.722 0.000 1.106 69 N CA 0.547 53.356 53.050 -0.402 0.000 0.892 69 N CB -0.124 38.051 38.487 -0.520 0.000 0.969 69 N HN 0.243 nan 8.380 nan 0.000 0.454 70 F N -0.077 119.885 119.950 0.021 0.000 2.588 70 F HA 0.520 5.047 4.527 -0.001 0.000 0.310 70 F C -0.052 175.768 175.800 0.033 0.000 1.082 70 F CA -0.889 57.129 58.000 0.031 0.000 0.929 70 F CB 1.817 40.847 39.000 0.051 0.000 1.254 70 F HN -0.360 nan 8.300 nan 0.000 0.455 71 L N 1.390 122.752 121.223 0.230 0.000 2.279 71 L HA 0.863 5.202 4.340 -0.001 0.000 0.262 71 L C -0.535 176.421 176.870 0.143 0.000 1.019 71 L CA -0.855 54.071 54.840 0.144 0.000 0.823 71 L CB 2.477 44.579 42.059 0.071 0.000 1.358 71 L HN 0.755 nan 8.230 nan 0.000 0.432 72 S N -1.060 114.711 115.700 0.120 0.000 2.579 72 S HA 0.584 5.054 4.470 -0.001 0.000 0.272 72 S C -0.702 173.953 174.600 0.091 0.000 1.141 72 S CA -0.731 57.498 58.200 0.048 0.000 0.843 72 S CB 1.646 64.970 63.200 0.207 0.000 1.122 72 S HN 0.651 nan 8.310 nan 0.000 0.468 73 S N 0.713 116.391 115.700 -0.036 0.000 2.614 73 S HA 0.587 5.056 4.470 -0.001 0.000 0.265 73 S C 0.180 174.959 174.600 0.297 0.000 1.303 73 S CA -0.708 57.538 58.200 0.077 0.000 1.000 73 S CB 0.406 63.601 63.200 -0.009 0.000 0.935 73 S HN 0.901 nan 8.310 nan 0.000 0.551 74 V N 2.091 122.161 119.914 0.260 0.000 2.649 74 V HA 0.327 4.447 4.120 -0.001 0.000 0.292 74 V C 0.252 176.476 176.094 0.217 0.000 1.055 74 V CA -0.410 62.092 62.300 0.336 0.000 1.023 74 V CB 0.358 32.318 31.823 0.229 0.000 0.992 74 V HN 0.736 nan 8.190 nan 0.000 0.480 75 L N 4.895 126.241 121.223 0.204 0.000 2.319 75 L HA 0.581 4.920 4.340 -0.001 0.000 0.267 75 L C -2.236 174.632 176.870 -0.004 0.000 1.011 75 L CA -1.915 52.899 54.840 -0.043 0.000 0.818 75 L CB 2.123 43.976 42.059 -0.342 0.000 1.316 75 L HN 0.471 nan 8.230 nan 0.000 0.432 76 P HA 0.117 nan 4.420 nan 0.000 0.272 76 P C 0.391 177.707 177.300 0.027 0.000 1.223 76 P CA -0.429 62.650 63.100 -0.034 0.000 0.784 76 P CB 0.659 32.326 31.700 -0.054 0.000 0.923 77 T N -2.154 112.450 114.554 0.085 0.000 2.770 77 T HA -0.105 4.244 4.350 -0.001 0.000 0.258 77 T C 0.626 175.398 174.700 0.120 0.000 1.039 77 T CA 1.010 63.156 62.100 0.076 0.000 1.143 77 T CB -0.659 68.247 68.868 0.064 0.000 0.866 77 T HN 0.541 nan 8.240 nan 0.000 0.428 78 H N -0.624 118.477 119.070 0.051 0.000 2.505 78 H HA 0.435 4.990 4.556 -0.001 0.000 0.338 78 H C -1.688 173.767 175.328 0.212 0.000 1.057 78 H CA -1.255 54.829 56.048 0.060 0.000 1.202 78 H CB 1.153 30.929 29.762 0.023 0.000 1.466 78 H HN 0.431 nan 8.280 nan 0.000 0.499 79 W N 6.154 127.316 121.300 -0.228 0.000 3.167 79 W HA 0.260 4.919 4.660 -0.002 0.000 0.324 79 W C -1.167 175.237 176.519 -0.192 0.000 1.230 79 W CA -0.901 56.316 57.345 -0.214 0.000 1.184 79 W CB 1.932 31.318 29.460 -0.124 0.000 1.414 79 W HN 0.579 nan 8.180 nan 0.000 0.551 80 R N 2.786 122.778 120.500 -0.848 0.000 2.491 80 R HA 0.167 4.506 4.340 -0.001 0.000 0.283 80 R C 0.231 176.405 176.300 -0.209 0.000 1.072 80 R CA 0.211 55.993 56.100 -0.531 0.000 1.048 80 R CB 1.152 31.088 30.300 -0.608 0.000 0.983 80 R HN 0.376 nan 8.270 nan 0.000 0.450 81 S N 3.389 119.056 115.700 -0.055 0.000 2.546 81 S HA -0.059 4.410 4.470 -0.001 0.000 0.290 81 S C 0.472 175.107 174.600 0.058 0.000 1.290 81 S CA 0.484 58.724 58.200 0.068 0.000 1.069 81 S CB 0.100 63.334 63.200 0.058 0.000 0.846 81 S HN 0.919 nan 8.310 nan 0.000 0.495 82 N N 1.511 120.285 118.700 0.123 0.000 2.741 82 N HA -0.201 4.538 4.740 -0.001 0.000 0.251 82 N C -0.573 174.995 175.510 0.097 0.000 1.112 82 N CA 1.464 54.570 53.050 0.094 0.000 0.750 82 N CB -1.104 37.413 38.487 0.050 0.000 1.119 82 N HN 0.777 nan 8.380 nan 0.000 0.561 83 K N -0.126 120.365 120.400 0.150 0.000 2.123 83 K HA 0.382 4.701 4.320 -0.001 0.000 0.259 83 K C -0.379 176.458 176.600 0.395 0.000 0.960 83 K CA -0.406 55.991 56.287 0.184 0.000 0.872 83 K CB 0.726 33.210 32.500 -0.027 0.000 1.079 83 K HN 0.066 nan 8.250 nan 0.000 0.440 84 T N 3.759 118.496 114.554 0.305 0.000 2.930 84 T HA 0.133 4.482 4.350 -0.001 0.000 0.306 84 T C 0.301 175.214 174.700 0.355 0.000 1.045 84 T CA -0.261 61.991 62.100 0.252 0.000 1.134 84 T CB 0.233 69.199 68.868 0.162 0.000 0.961 84 T HN 0.364 nan 8.240 nan 0.000 0.545 85 L N 4.774 126.076 121.223 0.132 0.000 2.417 85 L HA 0.226 4.565 4.340 -0.001 0.000 0.268 85 L C -1.099 175.730 176.870 -0.069 0.000 1.158 85 L CA -1.760 52.999 54.840 -0.134 0.000 0.819 85 L CB 0.460 42.414 42.059 -0.176 0.000 1.112 85 L HN 0.504 nan 8.230 nan 0.000 0.458 86 P HA 0.014 nan 4.420 nan 0.000 0.216 86 P C -0.053 177.226 177.300 -0.035 0.000 1.153 86 P CA 1.096 64.170 63.100 -0.043 0.000 0.844 86 P CB 0.325 31.988 31.700 -0.062 0.000 0.787 87 I N -0.498 120.031 120.570 -0.069 0.000 2.389 87 I HA 0.374 4.544 4.170 -0.001 0.000 0.288 87 I C 0.051 176.168 176.117 -0.000 0.000 0.999 87 I CA -1.479 59.806 61.300 -0.026 0.000 1.129 87 I CB 1.716 39.702 38.000 -0.023 0.000 1.288 87 I HN -0.154 nan 8.210 nan 0.000 0.444 88 A N 6.364 129.203 122.820 0.031 0.000 2.520 88 A HA 0.107 4.426 4.320 -0.001 0.000 0.245 88 A C -0.397 177.265 177.584 0.131 0.000 1.072 88 A CA 0.093 52.179 52.037 0.082 0.000 0.761 88 A CB -0.103 18.942 19.000 0.074 0.000 1.004 88 A HN 0.568 nan 8.150 nan 0.000 0.499 89 F N 2.536 122.496 119.950 0.017 0.000 2.529 89 F HA 0.377 4.904 4.527 -0.000 0.000 0.365 89 F C 0.464 176.380 175.800 0.193 0.000 1.102 89 F CA 0.637 58.639 58.000 0.004 0.000 1.271 89 F CB 0.523 39.410 39.000 -0.190 0.000 1.120 89 F HN 0.546 nan 8.300 nan 0.000 0.579 90 K N 4.728 124.770 120.400 -0.597 0.000 2.422 90 K HA 0.622 4.941 4.320 -0.001 0.000 0.251 90 K C -1.638 174.612 176.600 -0.583 0.000 0.933 90 K CA -1.065 55.006 56.287 -0.359 0.000 0.798 90 K CB 2.593 34.995 32.500 -0.162 0.000 1.238 90 K HN 0.334 nan 8.250 nan 0.000 0.428 91 V N 2.992 122.783 119.914 -0.205 0.000 2.378 91 V HA 0.272 4.391 4.120 -0.001 0.000 0.288 91 V C -0.602 175.532 176.094 0.066 0.000 1.016 91 V CA -0.867 61.399 62.300 -0.056 0.000 0.840 91 V CB 1.600 33.480 31.823 0.094 0.000 0.994 91 V HN 0.471 nan 8.190 nan 0.000 0.431 92 V N 4.591 124.571 119.914 0.110 0.000 2.370 92 V HA 0.728 4.847 4.120 -0.001 0.000 0.283 92 V C 0.537 176.751 176.094 0.200 0.000 1.023 92 V CA -0.497 61.871 62.300 0.114 0.000 0.857 92 V CB 1.613 33.469 31.823 0.054 0.000 0.985 92 V HN 0.937 nan 8.190 nan 0.000 0.443 93 A N 4.767 127.669 122.820 0.138 0.000 2.310 93 A HA 0.769 5.088 4.320 -0.001 0.000 0.299 93 A C 0.523 178.014 177.584 -0.156 0.000 1.147 93 A CA -0.401 51.594 52.037 -0.070 0.000 0.818 93 A CB 0.785 19.804 19.000 0.032 0.000 1.096 93 A HN 0.871 nan 8.150 nan 0.000 0.495 94 L N 2.325 123.373 121.223 -0.292 0.000 2.362 94 L HA 0.230 4.569 4.340 -0.001 0.000 0.204 94 L C 1.689 178.456 176.870 -0.172 0.000 1.060 94 L CA 0.522 55.251 54.840 -0.185 0.000 0.827 94 L CB -0.435 41.523 42.059 -0.167 0.000 1.027 94 L HN 0.778 nan 8.230 nan 0.000 0.474 95 G N 0.717 109.375 108.800 -0.236 0.000 2.539 95 G HA2 0.206 4.165 3.960 -0.001 0.000 0.258 95 G HA3 0.206 4.165 3.960 -0.001 0.000 0.258 95 G C -0.891 173.938 174.900 -0.118 0.000 1.202 95 G CA -0.388 44.616 45.100 -0.159 0.000 0.851 95 G HN 0.262 nan 8.290 nan 0.000 0.556 96 D N -0.519 119.841 120.400 -0.067 0.000 2.390 96 D HA 0.247 4.886 4.640 -0.001 0.000 0.249 96 D C -0.231 176.059 176.300 -0.017 0.000 1.144 96 D CA -0.219 53.760 54.000 -0.035 0.000 0.880 96 D CB 1.472 42.259 40.800 -0.021 0.000 1.182 96 D HN 0.100 nan 8.370 nan 0.000 0.451 97 V N 3.600 123.518 119.914 0.006 0.000 2.569 97 V HA 0.334 4.454 4.120 -0.001 0.000 0.301 97 V C -2.217 173.902 176.094 0.041 0.000 1.044 97 V CA -1.579 60.748 62.300 0.046 0.000 0.874 97 V CB 1.844 33.728 31.823 0.101 0.000 1.002 97 V HN 0.558 nan 8.190 nan 0.000 0.424 98 P HA 0.194 nan 4.420 nan 0.000 0.270 98 P C -0.791 176.525 177.300 0.027 0.000 1.223 98 P CA -0.333 62.784 63.100 0.028 0.000 0.785 98 P CB 0.456 32.172 31.700 0.028 0.000 0.923 99 D N 0.122 120.531 120.400 0.014 0.000 2.382 99 D HA 0.359 4.998 4.640 -0.001 0.000 0.245 99 D C 1.526 177.828 176.300 0.003 0.000 1.120 99 D CA 1.366 55.369 54.000 0.005 0.000 0.890 99 D CB 0.074 40.873 40.800 -0.002 0.000 1.201 99 D HN 0.639 nan 8.370 nan 0.000 0.433 100 G N 1.581 110.378 108.800 -0.005 0.000 2.213 100 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.236 100 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.236 100 G C 0.549 175.449 174.900 -0.001 0.000 0.991 100 G CA 0.163 45.257 45.100 -0.011 0.000 0.629 100 G HN 0.587 nan 8.290 nan 0.000 0.517 101 T N 2.820 117.389 114.554 0.025 0.000 2.792 101 T HA 0.404 4.753 4.350 -0.001 0.000 0.286 101 T C 1.002 175.736 174.700 0.057 0.000 0.970 101 T CA 0.162 62.300 62.100 0.062 0.000 1.187 101 T CB 0.624 69.548 68.868 0.094 0.000 0.915 101 T HN 0.385 nan 8.240 nan 0.000 0.529 102 L N 3.836 125.101 121.223 0.069 0.000 2.456 102 L HA 0.364 4.703 4.340 -0.001 0.000 0.272 102 L C 0.011 177.008 176.870 0.212 0.000 1.189 102 L CA -0.394 54.471 54.840 0.043 0.000 0.846 102 L CB 0.513 42.502 42.059 -0.117 0.000 1.111 102 L HN 0.342 nan 8.230 nan 0.000 0.475 103 V N 1.333 121.330 119.914 0.137 0.000 2.569 103 V HA 0.408 4.528 4.120 -0.001 0.000 0.301 103 V C 0.032 176.329 176.094 0.339 0.000 1.044 103 V CA -0.633 61.808 62.300 0.235 0.000 0.874 103 V CB 1.883 33.786 31.823 0.133 0.000 1.002 103 V HN 0.895 nan 8.190 nan 0.000 0.424 104 T N 1.700 116.522 114.554 0.447 0.000 2.940 104 T HA 0.884 5.234 4.350 -0.001 0.000 0.288 104 T C -0.425 174.455 174.700 0.299 0.000 1.033 104 T CA -0.727 61.619 62.100 0.411 0.000 1.033 104 T CB 2.002 71.084 68.868 0.355 0.000 1.079 104 T HN 0.955 nan 8.240 nan 0.000 0.496 105 V N -0.481 119.527 119.914 0.158 0.000 2.914 105 V HA 0.871 4.990 4.120 -0.001 0.000 0.314 105 V C -0.788 175.271 176.094 -0.058 0.000 1.084 105 V CA -1.278 60.998 62.300 -0.041 0.000 0.963 105 V CB 1.660 33.282 31.823 -0.335 0.000 1.025 105 V HN 1.070 nan 8.190 nan 0.000 0.432 106 M N 2.801 122.360 119.600 -0.069 0.000 2.322 106 M HA 0.781 5.260 4.480 -0.001 0.000 0.286 106 M C -0.617 175.641 176.300 -0.071 0.000 1.111 106 M CA -0.399 54.861 55.300 -0.066 0.000 0.941 106 M CB 2.468 35.057 32.600 -0.019 0.000 1.671 106 M HN 1.072 nan 8.290 nan 0.000 0.470 107 A N 1.984 124.729 122.820 -0.126 0.000 2.324 107 A HA 1.045 5.364 4.320 -0.001 0.000 0.330 107 A C -0.127 177.300 177.584 -0.261 0.000 1.165 107 A CA -0.268 51.667 52.037 -0.171 0.000 0.813 107 A CB 1.351 20.189 19.000 -0.269 0.000 1.197 107 A HN 0.989 nan 8.150 nan 0.000 0.484 108 G N 0.692 109.446 108.800 -0.077 0.000 2.349 108 G HA2 0.563 4.522 3.960 -0.001 0.000 0.294 108 G HA3 0.563 4.522 3.960 -0.001 0.000 0.294 108 G C -1.588 173.509 174.900 0.329 0.000 1.380 108 G CA -0.110 45.047 45.100 0.094 0.000 0.811 108 G HN 1.577 nan 8.290 nan 0.000 0.519 109 N N -1.979 116.905 118.700 0.306 0.000 3.277 109 N HA 0.343 5.082 4.740 -0.001 0.000 0.278 109 N C 0.578 176.203 175.510 0.192 0.000 1.544 109 N CA 0.126 53.315 53.050 0.231 0.000 0.869 109 N CB 0.508 39.112 38.487 0.195 0.000 1.584 109 N HN 0.475 nan 8.380 nan 0.000 0.564 110 D N -0.608 119.876 120.400 0.141 0.000 2.239 110 D HA -0.228 4.411 4.640 -0.001 0.000 0.202 110 D C 0.643 176.922 176.300 -0.035 0.000 0.993 110 D CA 1.685 55.760 54.000 0.124 0.000 0.874 110 D CB -0.040 40.810 40.800 0.083 0.000 0.922 110 D HN 0.760 nan 8.370 nan 0.000 0.464 111 E N -0.644 119.513 120.200 -0.072 0.000 2.099 111 E HA 0.024 4.373 4.350 -0.001 0.000 0.191 111 E C 0.417 176.875 176.600 -0.237 0.000 0.962 111 E CA 0.131 56.442 56.400 -0.149 0.000 0.826 111 E CB 0.165 29.828 29.700 -0.062 0.000 0.788 111 E HN 0.040 nan 8.360 nan 0.000 0.461 112 N N 0.087 118.735 118.700 -0.088 0.000 2.558 112 N HA 0.081 4.820 4.740 -0.001 0.000 0.242 112 N C -0.254 175.267 175.510 0.019 0.000 0.979 112 N CA -0.100 52.925 53.050 -0.042 0.000 0.931 112 N CB 0.389 38.953 38.487 0.128 0.000 1.122 112 N HN 0.109 nan 8.380 nan 0.000 0.508 113 Y N 1.222 121.551 120.300 0.048 0.000 2.224 113 Y HA -0.054 4.495 4.550 -0.000 0.000 0.289 113 Y C 1.194 177.090 175.900 -0.008 0.000 1.146 113 Y CA 0.346 58.462 58.100 0.027 0.000 1.182 113 Y CB 0.446 38.917 38.460 0.019 0.000 0.983 113 Y HN 0.354 nan 8.280 nan 0.000 0.524 114 S N 0.168 115.936 115.700 0.113 0.000 2.389 114 S HA 0.627 5.096 4.470 -0.001 0.000 0.201 114 S C -0.641 173.912 174.600 -0.077 0.000 1.422 114 S CA -0.872 57.332 58.200 0.006 0.000 1.216 114 S CB -0.136 63.083 63.200 0.031 0.000 1.130 114 S HN 0.274 nan 8.310 nan 0.000 0.465 115 A N 2.979 125.662 122.820 -0.229 0.000 2.440 115 A HA 0.396 4.715 4.320 -0.001 0.000 0.251 115 A C 0.375 177.819 177.584 -0.235 0.000 1.089 115 A CA -0.298 51.543 52.037 -0.326 0.000 0.779 115 A CB 0.136 18.575 19.000 -0.935 0.000 1.022 115 A HN 0.830 nan 8.150 nan 0.000 0.492 116 E N 1.737 121.865 120.200 -0.121 0.000 2.480 116 E HA 0.277 4.626 4.350 -0.001 0.000 0.258 116 E C -0.789 175.752 176.600 -0.098 0.000 0.984 116 E CA 0.224 56.577 56.400 -0.079 0.000 0.930 116 E CB 0.208 29.891 29.700 -0.029 0.000 0.936 116 E HN 0.557 nan 8.360 nan 0.000 0.466 117 L N 3.434 124.583 121.223 -0.124 0.000 2.286 117 L HA 0.651 4.990 4.340 -0.001 0.000 0.265 117 L C -0.270 176.522 176.870 -0.131 0.000 1.012 117 L CA -1.252 53.474 54.840 -0.190 0.000 0.818 117 L CB 1.798 43.698 42.059 -0.265 0.000 1.337 117 L HN 0.412 nan 8.230 nan 0.000 0.438 118 R N 1.015 121.423 120.500 -0.153 0.000 2.538 118 R HA 0.366 4.705 4.340 -0.001 0.000 0.292 118 R C -1.032 175.221 176.300 -0.078 0.000 1.008 118 R CA -0.482 55.566 56.100 -0.086 0.000 0.896 118 R CB 0.682 30.948 30.300 -0.056 0.000 1.187 118 R HN 0.641 nan 8.270 nan 0.000 0.440 119 N N 2.413 121.098 118.700 -0.026 0.000 2.727 119 N HA -0.192 4.547 4.740 -0.001 0.000 0.251 119 N C -0.731 174.839 175.510 0.100 0.000 1.040 119 N CA 1.098 54.165 53.050 0.027 0.000 0.712 119 N CB -1.035 37.471 38.487 0.031 0.000 0.912 119 N HN 0.654 nan 8.380 nan 0.000 0.545 120 A N -0.672 122.190 122.820 0.069 0.000 2.476 120 A HA 0.328 4.648 4.320 -0.001 0.000 0.263 120 A C 0.515 178.305 177.584 0.343 0.000 1.342 120 A CA 0.379 52.487 52.037 0.119 0.000 0.926 120 A CB 0.345 19.321 19.000 -0.041 0.000 1.019 120 A HN 0.236 nan 8.150 nan 0.000 0.515 121 T N 0.082 114.822 114.554 0.310 0.000 2.912 121 T HA 0.706 5.055 4.350 -0.001 0.000 0.299 121 T C -0.490 174.093 174.700 -0.195 0.000 1.052 121 T CA 0.127 62.304 62.100 0.128 0.000 0.996 121 T CB 1.773 70.647 68.868 0.010 0.000 1.070 121 T HN 0.725 nan 8.240 nan 0.000 0.465 122 A N 1.527 124.052 122.820 -0.492 0.000 2.594 122 A HA 0.969 5.288 4.320 -0.001 0.000 0.291 122 A C -1.311 176.063 177.584 -0.351 0.000 1.105 122 A CA -0.905 50.744 52.037 -0.647 0.000 0.694 122 A CB 1.405 19.561 19.000 -1.407 0.000 1.291 122 A HN 1.150 nan 8.150 nan 0.000 0.410 123 A N 1.645 124.315 122.820 -0.250 0.000 2.342 123 A HA 0.687 5.006 4.320 -0.001 0.000 0.323 123 A C -0.068 177.450 177.584 -0.110 0.000 1.125 123 A CA -0.584 51.372 52.037 -0.135 0.000 0.785 123 A CB 0.582 19.523 19.000 -0.098 0.000 1.221 123 A HN 0.796 nan 8.150 nan 0.000 0.463 124 M N 1.606 121.175 119.600 -0.051 0.000 2.239 124 M HA 0.210 4.689 4.480 -0.001 0.000 0.348 124 M C -0.172 176.116 176.300 -0.020 0.000 1.239 124 M CA 0.582 55.871 55.300 -0.017 0.000 1.114 124 M CB 0.315 32.935 32.600 0.033 0.000 1.641 124 M HN 0.670 nan 8.290 nan 0.000 0.453 125 K N 3.577 123.966 120.400 -0.018 0.000 2.652 125 K HA 0.270 4.589 4.320 -0.001 0.000 0.249 125 K C -0.723 175.873 176.600 -0.006 0.000 0.986 125 K CA -0.144 56.134 56.287 -0.015 0.000 0.867 125 K CB 0.571 33.056 32.500 -0.026 0.000 1.201 125 K HN 0.658 nan 8.250 nan 0.000 0.450 126 N N 4.782 123.482 118.700 -0.001 0.000 2.738 126 N HA -0.189 4.550 4.740 -0.001 0.000 0.249 126 N C -0.813 174.700 175.510 0.006 0.000 1.047 126 N CA 1.243 54.294 53.050 0.001 0.000 0.707 126 N CB -0.477 38.010 38.487 -0.000 0.000 0.937 126 N HN 0.817 nan 8.380 nan 0.000 0.545 127 Q N -4.739 115.068 119.800 0.012 0.000 2.374 127 Q HA -0.193 4.146 4.340 -0.001 0.000 0.218 127 Q C -0.418 175.604 176.000 0.038 0.000 0.691 127 Q CA 1.211 57.029 55.803 0.024 0.000 1.340 127 Q CB -1.911 26.830 28.738 0.005 0.000 1.498 127 Q HN 0.458 nan 8.270 nan 0.000 0.739 128 V N 0.408 120.335 119.914 0.022 0.000 2.443 128 V HA 0.747 4.866 4.120 -0.001 0.000 0.293 128 V C 0.036 176.120 176.094 -0.016 0.000 1.021 128 V CA -0.280 62.027 62.300 0.012 0.000 0.848 128 V CB 1.885 33.709 31.823 0.002 0.000 0.998 128 V HN 0.249 nan 8.190 nan 0.000 0.424 129 A N 5.443 128.248 122.820 -0.026 0.000 2.444 129 A HA 0.572 4.892 4.320 -0.001 0.000 0.332 129 A C 0.189 177.680 177.584 -0.156 0.000 1.430 129 A CA -0.438 51.529 52.037 -0.117 0.000 0.975 129 A CB 0.038 18.970 19.000 -0.114 0.000 1.147 129 A HN 0.802 nan 8.150 nan 0.000 0.524 130 R N 2.730 123.138 120.500 -0.153 0.000 2.221 130 R HA 0.408 4.747 4.340 -0.001 0.000 0.327 130 R C -1.505 174.714 176.300 -0.135 0.000 1.033 130 R CA -0.330 55.728 56.100 -0.070 0.000 0.887 130 R CB 0.267 30.545 30.300 -0.037 0.000 1.057 130 R HN 0.515 nan 8.270 nan 0.000 0.455 131 F N 4.719 124.676 119.950 0.011 0.000 2.404 131 F HA 0.085 4.612 4.527 -0.001 0.000 0.359 131 F C 1.510 177.322 175.800 0.019 0.000 1.134 131 F CA -0.387 57.635 58.000 0.037 0.000 1.160 131 F CB 0.694 39.757 39.000 0.105 0.000 1.186 131 F HN 0.656 nan 8.300 nan 0.000 0.526 132 N N 2.046 120.810 118.700 0.107 0.000 2.002 132 N HA -0.243 4.496 4.740 -0.001 0.000 0.199 132 N C 0.445 176.003 175.510 0.081 0.000 1.060 132 N CA 1.985 55.074 53.050 0.065 0.000 0.867 132 N CB -0.037 38.464 38.487 0.024 0.000 1.069 132 N HN 0.540 nan 8.380 nan 0.000 0.430 133 D N -0.480 119.967 120.400 0.078 0.000 2.772 133 D HA 0.120 4.759 4.640 -0.001 0.000 0.326 133 D C -1.296 175.021 176.300 0.029 0.000 1.207 133 D CA -0.539 53.493 54.000 0.055 0.000 0.777 133 D CB -0.427 40.397 40.800 0.040 0.000 1.169 133 D HN 0.229 nan 8.370 nan 0.000 0.506 134 L N 2.104 123.342 121.223 0.025 0.000 2.462 134 L HA 0.355 4.695 4.340 -0.001 0.000 0.272 134 L C -0.331 176.418 176.870 -0.202 0.000 1.166 134 L CA 0.647 55.413 54.840 -0.124 0.000 0.880 134 L CB 0.085 42.009 42.059 -0.225 0.000 1.142 134 L HN 0.151 nan 8.230 nan 0.000 0.473 135 R N 4.726 125.061 120.500 -0.275 0.000 2.673 135 R HA 0.417 4.756 4.340 -0.001 0.000 0.281 135 R C -1.452 174.645 176.300 -0.338 0.000 0.991 135 R CA -0.660 55.338 56.100 -0.171 0.000 0.896 135 R CB 1.513 31.814 30.300 0.001 0.000 1.201 135 R HN 0.412 nan 8.270 nan 0.000 0.457 136 F N 1.636 121.617 119.950 0.052 0.000 2.350 136 F HA 0.177 4.703 4.527 -0.002 0.000 0.365 136 F C 1.311 177.150 175.800 0.064 0.000 1.122 136 F CA -0.483 57.543 58.000 0.043 0.000 1.139 136 F CB 1.132 40.197 39.000 0.108 0.000 1.220 136 F HN 0.254 nan 8.300 nan 0.000 0.499 137 V N 2.464 122.459 119.914 0.135 0.000 2.341 137 V HA 0.072 4.191 4.120 -0.001 0.000 0.240 137 V C 1.650 177.821 176.094 0.128 0.000 1.035 137 V CA 0.975 63.333 62.300 0.097 0.000 1.033 137 V CB -0.814 31.027 31.823 0.030 0.000 0.678 137 V HN 0.796 nan 8.190 nan 0.000 0.464 138 G N 0.513 109.384 108.800 0.119 0.000 2.491 138 G HA2 0.385 4.345 3.960 -0.001 0.000 0.242 138 G HA3 0.385 4.345 3.960 -0.001 0.000 0.242 138 G C -0.353 174.752 174.900 0.342 0.000 1.266 138 G CA -0.208 44.989 45.100 0.161 0.000 0.844 138 G HN 0.354 nan 8.290 nan 0.000 0.571 139 R N 0.233 120.922 120.500 0.316 0.000 2.532 139 R HA 0.381 4.720 4.340 -0.001 0.000 0.295 139 R C 1.525 177.925 176.300 0.167 0.000 0.968 139 R CA -0.069 56.188 56.100 0.262 0.000 0.916 139 R CB 1.735 32.101 30.300 0.110 0.000 1.124 139 R HN 0.592 nan 8.270 nan 0.000 0.463 140 S N 0.738 116.280 115.700 -0.263 0.000 2.395 140 S HA 0.076 4.545 4.470 -0.001 0.000 0.225 140 S C 1.375 175.825 174.600 -0.250 0.000 1.027 140 S CA 0.419 58.240 58.200 -0.631 0.000 0.965 140 S CB -0.495 62.117 63.200 -0.981 0.000 0.812 140 S HN 0.933 nan 8.310 nan 0.000 0.482 141 G N 2.635 111.350 108.800 -0.141 0.000 2.565 141 G HA2 -0.357 3.602 3.960 -0.001 0.000 0.295 141 G HA3 -0.357 3.602 3.960 -0.001 0.000 0.295 141 G C 0.616 175.454 174.900 -0.102 0.000 1.165 141 G CA 0.301 45.352 45.100 -0.081 0.000 0.977 141 G HN 0.509 nan 8.290 nan 0.000 0.546 142 R N 1.332 121.781 120.500 -0.085 0.000 2.334 142 R HA 0.385 4.724 4.340 -0.001 0.000 0.216 142 R C 1.613 177.858 176.300 -0.091 0.000 0.905 142 R CA 0.528 56.578 56.100 -0.084 0.000 1.064 142 R CB 0.333 30.597 30.300 -0.059 0.000 1.046 142 R HN 0.681 nan 8.270 nan 0.000 0.508 143 G N 0.826 109.564 108.800 -0.105 0.000 2.535 143 G HA2 0.151 4.111 3.960 -0.001 0.000 0.282 143 G HA3 0.151 4.111 3.960 -0.001 0.000 0.282 143 G C -0.531 174.286 174.900 -0.138 0.000 1.350 143 G CA -0.659 44.380 45.100 -0.102 0.000 1.039 143 G HN 0.023 nan 8.290 nan 0.000 0.509 144 K N 0.051 120.381 120.400 -0.118 0.000 2.380 144 K HA 0.159 4.478 4.320 -0.001 0.000 0.267 144 K C 0.453 176.922 176.600 -0.219 0.000 0.990 144 K CA 0.061 56.274 56.287 -0.123 0.000 0.946 144 K CB 0.493 32.957 32.500 -0.061 0.000 0.937 144 K HN 0.315 nan 8.250 nan 0.000 0.491 145 S N 1.442 117.022 115.700 -0.200 0.000 2.579 145 S HA 0.131 4.600 4.470 -0.001 0.000 0.275 145 S C 0.113 174.602 174.600 -0.185 0.000 1.345 145 S CA -0.515 57.525 58.200 -0.267 0.000 1.031 145 S CB 0.144 63.249 63.200 -0.157 0.000 0.892 145 S HN 0.263 nan 8.310 nan 0.000 0.529 146 F N 0.843 120.774 119.950 -0.032 0.000 2.410 146 F HA 0.209 4.735 4.527 -0.002 0.000 0.334 146 F C 1.336 177.137 175.800 0.001 0.000 1.134 146 F CA -0.360 57.634 58.000 -0.009 0.000 1.227 146 F CB 0.593 39.590 39.000 -0.007 0.000 1.194 146 F HN 0.284 nan 8.300 nan 0.000 0.571 147 T N 3.733 118.446 114.554 0.266 0.000 2.758 147 T HA 0.352 4.701 4.350 -0.001 0.000 0.285 147 T C -0.893 173.894 174.700 0.145 0.000 0.981 147 T CA -0.480 61.718 62.100 0.164 0.000 0.965 147 T CB 0.999 69.940 68.868 0.122 0.000 0.927 147 T HN 0.273 nan 8.240 nan 0.000 0.448 148 L N 5.535 126.842 121.223 0.141 0.000 2.257 148 L HA 0.526 4.865 4.340 -0.001 0.000 0.290 148 L C 0.289 177.214 176.870 0.092 0.000 1.044 148 L CA -0.037 54.850 54.840 0.078 0.000 0.810 148 L CB 0.527 42.585 42.059 -0.000 0.000 1.193 148 L HN 0.714 nan 8.230 nan 0.000 0.425 149 T N 3.293 117.875 114.554 0.047 0.000 2.797 149 T HA 0.690 5.040 4.350 -0.001 0.000 0.279 149 T C -0.024 174.691 174.700 0.025 0.000 0.991 149 T CA -0.570 61.557 62.100 0.045 0.000 0.979 149 T CB 1.071 69.956 68.868 0.029 0.000 0.943 149 T HN 0.408 nan 8.240 nan 0.000 0.444 150 I N 2.331 122.921 120.570 0.032 0.000 2.437 150 I HA 0.471 4.640 4.170 -0.001 0.000 0.298 150 I C 0.048 176.121 176.117 -0.073 0.000 0.984 150 I CA -0.665 60.649 61.300 0.023 0.000 1.214 150 I CB 2.042 40.077 38.000 0.057 0.000 1.365 150 I HN 0.676 nan 8.210 nan 0.000 0.469 151 T N 4.952 119.463 114.554 -0.072 0.000 2.890 151 T HA 0.369 4.718 4.350 -0.001 0.000 0.295 151 T C -0.525 174.026 174.700 -0.247 0.000 0.993 151 T CA -0.432 61.524 62.100 -0.240 0.000 0.979 151 T CB 1.468 70.166 68.868 -0.283 0.000 0.967 151 T HN 0.155 nan 8.240 nan 0.000 0.441 152 V N 4.346 124.059 119.914 -0.334 0.000 2.350 152 V HA 0.363 4.482 4.120 -0.001 0.000 0.276 152 V C -0.324 175.667 176.094 -0.171 0.000 1.028 152 V CA -0.698 61.501 62.300 -0.168 0.000 0.860 152 V CB 0.308 31.972 31.823 -0.266 0.000 0.990 152 V HN 0.850 nan 8.190 nan 0.000 0.453 153 F N 3.987 123.940 119.950 0.005 0.000 2.659 153 F HA 0.210 4.735 4.527 -0.002 0.000 0.360 153 F C 1.534 177.353 175.800 0.031 0.000 1.218 153 F CA -0.351 57.659 58.000 0.016 0.000 1.317 153 F CB -0.387 38.617 39.000 0.008 0.000 1.697 153 F HN 0.578 nan 8.300 nan 0.000 0.637 154 T N -2.453 112.171 114.554 0.115 0.000 2.814 154 T HA 0.229 4.578 4.350 -0.001 0.000 0.284 154 T C 0.011 174.761 174.700 0.083 0.000 0.998 154 T CA -0.918 61.245 62.100 0.104 0.000 0.935 154 T CB 1.052 69.984 68.868 0.106 0.000 1.167 154 T HN 0.212 nan 8.240 nan 0.000 0.545 155 N N 2.227 120.967 118.700 0.067 0.000 2.706 155 N HA 0.390 5.129 4.740 -0.001 0.000 0.240 155 N C -2.314 173.219 175.510 0.039 0.000 1.039 155 N CA -1.553 51.528 53.050 0.052 0.000 0.888 155 N CB 0.176 38.693 38.487 0.050 0.000 1.128 155 N HN 0.596 nan 8.380 nan 0.000 0.512 156 P HA 0.504 nan 4.420 nan 0.000 0.276 156 P C -2.892 174.412 177.300 0.008 0.000 1.252 156 P CA -1.308 61.805 63.100 0.021 0.000 0.802 156 P CB 0.230 31.937 31.700 0.012 0.000 1.035 157 P HA 0.208 nan 4.420 nan 0.000 0.271 157 P C -0.620 176.619 177.300 -0.102 0.000 1.218 157 P CA 0.075 63.099 63.100 -0.128 0.000 0.780 157 P CB 0.470 32.013 31.700 -0.262 0.000 0.901 158 Q N 0.489 120.221 119.800 -0.112 0.000 2.342 158 Q HA 0.591 4.930 4.340 -0.001 0.000 0.267 158 Q C -0.809 175.094 176.000 -0.160 0.000 1.038 158 Q CA -1.136 54.640 55.803 -0.046 0.000 0.832 158 Q CB 2.388 31.209 28.738 0.139 0.000 1.323 158 Q HN 0.314 nan 8.270 nan 0.000 0.448 159 V N -1.695 118.159 119.914 -0.099 0.000 2.588 159 V HA 1.013 5.132 4.120 -0.001 0.000 0.304 159 V C -1.006 175.057 176.094 -0.051 0.000 1.042 159 V CA -0.640 61.593 62.300 -0.112 0.000 0.877 159 V CB 1.332 33.104 31.823 -0.086 0.000 0.996 159 V HN 0.842 nan 8.190 nan 0.000 0.425 160 A N 3.013 125.796 122.820 -0.062 0.000 2.539 160 A HA 0.909 5.228 4.320 -0.001 0.000 0.296 160 A C -0.236 177.383 177.584 0.059 0.000 1.073 160 A CA -0.633 51.417 52.037 0.021 0.000 0.700 160 A CB 2.054 21.078 19.000 0.040 0.000 1.296 160 A HN 0.970 nan 8.150 nan 0.000 0.405 161 T N 1.367 115.980 114.554 0.099 0.000 2.794 161 T HA 0.440 4.789 4.350 -0.001 0.000 0.280 161 T C -0.574 174.245 174.700 0.199 0.000 0.987 161 T CA -0.013 62.163 62.100 0.128 0.000 0.993 161 T CB 0.643 69.565 68.868 0.090 0.000 0.939 161 T HN 0.512 nan 8.240 nan 0.000 0.449 162 Y N 3.514 123.885 120.300 0.120 0.000 2.526 162 Y HA 0.084 4.633 4.550 -0.002 0.000 0.330 162 Y C 1.802 177.797 175.900 0.157 0.000 1.156 162 Y CA -0.625 57.581 58.100 0.176 0.000 1.419 162 Y CB 0.309 38.844 38.460 0.125 0.000 1.250 162 Y HN 0.916 nan 8.280 nan 0.000 0.540 163 H N 2.040 120.806 119.070 -0.507 0.000 2.456 163 H HA -0.027 4.528 4.556 -0.001 0.000 0.296 163 H C -0.065 175.051 175.328 -0.353 0.000 1.079 163 H CA 1.044 56.882 56.048 -0.350 0.000 1.322 163 H CB 0.090 29.697 29.762 -0.258 0.000 1.388 163 H HN 0.502 nan 8.280 nan 0.000 0.538 164 N N 0.346 118.416 118.700 -1.051 0.000 2.485 164 N HA 0.484 5.223 4.740 -0.001 0.000 0.280 164 N C -0.890 174.560 175.510 -0.099 0.000 1.205 164 N CA 0.028 52.727 53.050 -0.584 0.000 0.959 164 N CB 1.797 39.976 38.487 -0.512 0.000 1.206 164 N HN 0.433 nan 8.380 nan 0.000 0.545 165 A N 0.820 123.611 122.820 -0.048 0.000 2.325 165 A HA 0.634 4.953 4.320 -0.001 0.000 0.333 165 A C -0.523 177.071 177.584 0.016 0.000 1.155 165 A CA -0.599 51.449 52.037 0.018 0.000 0.814 165 A CB 0.646 19.633 19.000 -0.022 0.000 1.206 165 A HN 0.674 nan 8.150 nan 0.000 0.482 166 I N 1.197 121.764 120.570 -0.005 0.000 2.436 166 I HA 0.406 4.575 4.170 -0.001 0.000 0.289 166 I C -0.272 175.766 176.117 -0.133 0.000 1.010 166 I CA -0.596 60.649 61.300 -0.092 0.000 1.098 166 I CB 1.255 39.083 38.000 -0.288 0.000 1.266 166 I HN 0.680 nan 8.210 nan 0.000 0.434 167 K N 8.269 128.614 120.400 -0.092 0.000 2.227 167 K HA 0.470 4.789 4.320 -0.001 0.000 0.280 167 K C -1.212 175.401 176.600 0.022 0.000 1.041 167 K CA -0.585 55.642 56.287 -0.101 0.000 0.905 167 K CB 0.842 33.291 32.500 -0.086 0.000 1.068 167 K HN 0.509 nan 8.250 nan 0.000 0.470 168 I N 4.778 125.313 120.570 -0.058 0.000 2.411 168 I HA 0.158 4.327 4.170 -0.001 0.000 0.284 168 I C 0.194 176.344 176.117 0.055 0.000 1.012 168 I CA -0.470 60.863 61.300 0.055 0.000 1.119 168 I CB 1.146 39.259 38.000 0.188 0.000 1.261 168 I HN 0.702 nan 8.210 nan 0.000 0.448 169 T N 1.784 116.382 114.554 0.074 0.000 2.930 169 T HA 0.423 4.772 4.350 -0.001 0.000 0.290 169 T C 0.916 175.615 174.700 -0.000 0.000 1.052 169 T CA -0.598 61.538 62.100 0.061 0.000 1.017 169 T CB 2.625 71.595 68.868 0.171 0.000 1.137 169 T HN 0.186 nan 8.240 nan 0.000 0.511 170 V N 0.515 120.428 119.914 -0.000 0.000 2.343 170 V HA -0.088 4.031 4.120 -0.001 0.000 0.247 170 V C 1.498 177.553 176.094 -0.065 0.000 1.051 170 V CA 2.179 64.466 62.300 -0.022 0.000 1.036 170 V CB -0.701 31.116 31.823 -0.010 0.000 0.654 170 V HN 0.928 nan 8.190 nan 0.000 0.451 171 D N -0.398 119.962 120.400 -0.066 0.000 2.354 171 D HA 0.297 4.936 4.640 -0.001 0.000 0.209 171 D C 1.084 177.273 176.300 -0.185 0.000 1.015 171 D CA 1.039 54.979 54.000 -0.100 0.000 0.867 171 D CB 0.280 41.047 40.800 -0.056 0.000 0.933 171 D HN 0.659 nan 8.370 nan 0.000 0.520 172 G N 1.370 110.016 108.800 -0.258 0.000 2.750 172 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.228 172 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.228 172 G C -2.334 172.240 174.900 -0.543 0.000 1.367 172 G CA -0.496 44.290 45.100 -0.523 0.000 0.871 172 G HN 0.088 nan 8.290 nan 0.000 0.560 173 P HA 0.000 nan 4.420 nan 0.000 0.216 173 P CA 0.000 63.013 63.100 -0.146 0.000 0.800 173 P CB 0.000 31.683 31.700 -0.029 0.000 0.726