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 1h9d_1_A DATA FIRST_RESID 54 DATA SEQUENCE VLADHPGELV RTDSPNFLCS VLPTHWRCNK TLPIAFKVVA LGDVPDGTLV DATA SEQUENCE TVMAGNDENY SAELRNATAA MKNQVARFND LRFVGRSGRG KSFTLTITVF DATA SEQUENCE TNPPQVATYH RAIKITVDGP REPRR 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 54 V HA 0.000 nan 4.120 nan 0.000 0.244 54 V C 0.000 176.099 176.094 0.009 0.000 1.182 54 V CA 0.000 62.304 62.300 0.008 0.000 1.235 54 V CB 0.000 31.829 31.823 0.009 0.000 1.184 55 L N -1.458 119.773 121.223 0.013 0.000 2.265 55 L HA 0.974 5.314 4.340 -0.000 0.000 0.195 55 L C 1.875 178.754 176.870 0.016 0.000 1.083 55 L CA 1.826 56.674 54.840 0.014 0.000 0.798 55 L CB -0.978 41.091 42.059 0.017 0.000 0.989 55 L HN 2.914 nan 8.230 nan 0.000 0.472 56 A N -0.977 121.858 122.820 0.024 0.000 2.302 56 A HA 0.463 4.783 4.320 -0.000 0.000 0.634 56 A C 0.195 177.792 177.584 0.022 0.000 0.278 56 A CA 1.015 53.066 52.037 0.024 0.000 0.218 56 A CB -2.124 16.881 19.000 0.009 0.000 3.675 56 A HN 2.909 nan 8.150 nan 0.000 0.507 57 D N 1.239 121.661 120.400 0.036 0.000 3.391 57 D HA 0.578 5.218 4.640 -0.000 0.000 0.118 57 D C -0.365 175.988 176.300 0.089 0.000 0.838 57 D CA 0.863 54.880 54.000 0.028 0.000 1.987 57 D CB -1.349 39.466 40.800 0.025 0.000 0.979 57 D HN 2.534 nan 8.370 nan 0.000 0.907 58 H N -1.780 117.286 119.070 -0.007 0.000 3.881 58 H HA 0.338 4.894 4.556 -0.000 0.000 0.256 58 H C -1.159 174.163 175.328 -0.011 0.000 1.069 58 H CA 0.832 56.876 56.048 -0.007 0.000 1.145 58 H CB -0.587 29.171 29.762 -0.006 0.000 1.445 58 H HN 0.344 nan 8.280 nan 0.000 0.700 59 P HA 0.081 nan 4.420 nan 0.000 0.217 59 P C 1.115 178.394 177.300 -0.036 0.000 1.148 59 P CA 2.480 65.460 63.100 -0.199 0.000 0.828 59 P CB -0.232 31.315 31.700 -0.254 0.000 0.783 60 G N -0.170 108.614 108.800 -0.027 0.000 2.512 60 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.240 60 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.240 60 G C -0.488 174.400 174.900 -0.021 0.000 1.246 60 G CA -0.052 45.045 45.100 -0.005 0.000 0.919 60 G HN 0.464 nan 8.290 nan 0.000 0.577 61 E N 0.658 120.851 120.200 -0.011 0.000 2.052 61 E HA 0.557 4.907 4.350 -0.000 0.000 0.283 61 E C 0.350 176.935 176.600 -0.024 0.000 1.071 61 E CA -0.327 56.066 56.400 -0.012 0.000 0.851 61 E CB -0.065 29.637 29.700 0.003 0.000 1.066 61 E HN 0.570 nan 8.360 nan 0.000 0.396 62 L N 4.359 125.559 121.223 -0.038 0.000 2.322 62 L HA 0.704 5.044 4.340 -0.000 0.000 0.269 62 L C -0.360 176.475 176.870 -0.059 0.000 1.012 62 L CA -1.371 53.434 54.840 -0.059 0.000 0.815 62 L CB 1.632 43.649 42.059 -0.070 0.000 1.295 62 L HN 0.422 nan 8.230 nan 0.000 0.438 63 V N -1.216 118.641 119.914 -0.095 0.000 3.130 63 V HA 0.610 4.730 4.120 -0.000 0.000 0.310 63 V C -0.438 175.567 176.094 -0.148 0.000 1.158 63 V CA -1.191 61.041 62.300 -0.113 0.000 1.029 63 V CB 1.918 33.659 31.823 -0.137 0.000 1.057 63 V HN 0.692 nan 8.190 nan 0.000 0.436 64 R N 1.028 121.456 120.500 -0.121 0.000 2.582 64 R HA 0.574 4.914 4.340 -0.000 0.000 0.271 64 R C 0.407 176.623 176.300 -0.141 0.000 1.078 64 R CA 0.277 56.321 56.100 -0.092 0.000 1.127 64 R CB 1.226 31.500 30.300 -0.043 0.000 1.038 64 R HN 1.063 nan 8.270 nan 0.000 0.500 65 T N -2.608 111.909 114.554 -0.063 0.000 2.893 65 T HA 0.162 4.512 4.350 -0.000 0.000 0.279 65 T C 0.504 175.237 174.700 0.056 0.000 0.991 65 T CA -0.924 61.156 62.100 -0.033 0.000 0.950 65 T CB 0.938 69.843 68.868 0.061 0.000 1.223 65 T HN 0.362 nan 8.240 nan 0.000 0.585 66 D N 0.669 121.141 120.400 0.121 0.000 2.363 66 D HA 0.136 4.776 4.640 -0.000 0.000 0.226 66 D C 0.506 176.875 176.300 0.115 0.000 1.020 66 D CA 0.430 54.507 54.000 0.130 0.000 0.892 66 D CB 0.005 40.916 40.800 0.186 0.000 0.900 66 D HN 0.484 nan 8.370 nan 0.000 0.531 67 S N 0.819 116.600 115.700 0.135 0.000 2.501 67 S HA 0.347 4.817 4.470 -0.000 0.000 0.301 67 S C -2.015 172.641 174.600 0.094 0.000 1.096 67 S CA -1.516 56.777 58.200 0.154 0.000 1.063 67 S CB 2.099 65.480 63.200 0.302 0.000 1.042 67 S HN -0.198 nan 8.310 nan 0.000 0.494 68 P HA 0.112 nan 4.420 nan 0.000 0.245 68 P C 0.159 177.394 177.300 -0.108 0.000 1.212 68 P CA 0.499 63.585 63.100 -0.023 0.000 0.774 68 P CB -0.041 31.647 31.700 -0.020 0.000 0.999 69 N N -0.937 117.654 118.700 -0.182 0.000 2.187 69 N HA 0.192 4.932 4.740 -0.000 0.000 0.212 69 N C -0.859 174.015 175.510 -1.060 0.000 1.152 69 N CA -0.090 52.615 53.050 -0.575 0.000 0.872 69 N CB 0.323 38.393 38.487 -0.695 0.000 1.025 69 N HN -0.051 nan 8.380 nan 0.000 0.514 70 F N -0.255 119.685 119.950 -0.017 0.000 2.641 70 F HA 0.469 4.996 4.527 0.000 0.000 0.308 70 F C -0.525 175.247 175.800 -0.046 0.000 1.105 70 F CA -0.866 57.120 58.000 -0.023 0.000 0.964 70 F CB 1.493 40.490 39.000 -0.005 0.000 1.294 70 F HN -0.357 nan 8.300 nan 0.000 0.442 71 L N 2.140 123.433 121.223 0.117 0.000 2.319 71 L HA 0.866 5.206 4.340 -0.000 0.000 0.267 71 L C -0.620 176.236 176.870 -0.024 0.000 1.011 71 L CA -0.910 53.934 54.840 0.006 0.000 0.818 71 L CB 2.188 44.225 42.059 -0.037 0.000 1.316 71 L HN 0.914 nan 8.230 nan 0.000 0.432 72 C N -1.797 117.432 119.300 -0.119 0.000 3.236 72 C HA 0.723 5.183 4.460 -0.000 0.000 0.312 72 C C 0.268 175.130 174.990 -0.212 0.000 1.374 72 C CA -0.829 58.060 59.018 -0.215 0.000 1.455 72 C CB 1.329 28.975 27.740 -0.157 0.000 1.834 72 C HN 0.777 nan 8.230 nan 0.000 0.460 73 S N 0.393 115.901 115.700 -0.320 0.000 2.576 73 S HA 0.381 4.851 4.470 -0.000 0.000 0.272 73 S C 0.055 174.704 174.600 0.081 0.000 1.352 73 S CA -0.416 57.717 58.200 -0.112 0.000 1.021 73 S CB 0.520 63.660 63.200 -0.100 0.000 0.887 73 S HN 0.781 nan 8.310 nan 0.000 0.542 74 V N 2.616 122.583 119.914 0.087 0.000 2.530 74 V HA 0.254 4.374 4.120 -0.000 0.000 0.282 74 V C 0.168 176.366 176.094 0.173 0.000 1.048 74 V CA -0.151 62.235 62.300 0.143 0.000 0.997 74 V CB 0.408 32.276 31.823 0.076 0.000 0.987 74 V HN 0.584 nan 8.190 nan 0.000 0.477 75 L N 6.111 127.462 121.223 0.213 0.000 2.334 75 L HA 0.552 4.892 4.340 -0.000 0.000 0.270 75 L C -2.145 174.720 176.870 -0.009 0.000 1.018 75 L CA -1.910 52.980 54.840 0.084 0.000 0.811 75 L CB 1.819 43.915 42.059 0.062 0.000 1.271 75 L HN 0.465 nan 8.230 nan 0.000 0.443 76 P HA 0.108 nan 4.420 nan 0.000 0.272 76 P C 0.309 177.613 177.300 0.007 0.000 1.223 76 P CA -0.244 62.821 63.100 -0.058 0.000 0.784 76 P CB 0.644 32.262 31.700 -0.138 0.000 0.923 77 T N -0.655 113.938 114.554 0.065 0.000 2.821 77 T HA -0.124 4.226 4.350 -0.000 0.000 0.267 77 T C 0.496 175.258 174.700 0.103 0.000 1.046 77 T CA 1.347 63.480 62.100 0.055 0.000 1.139 77 T CB -0.485 68.422 68.868 0.064 0.000 0.871 77 T HN 0.527 nan 8.240 nan 0.000 0.454 78 H N -1.193 117.912 119.070 0.059 0.000 2.759 78 H HA 0.421 4.977 4.556 -0.000 0.000 0.354 78 H C -1.692 173.797 175.328 0.269 0.000 1.074 78 H CA -1.046 55.046 56.048 0.074 0.000 1.226 78 H CB 1.467 31.253 29.762 0.038 0.000 1.648 78 H HN 0.259 nan 8.280 nan 0.000 0.529 79 W N 5.225 126.458 121.300 -0.112 0.000 3.075 79 W HA 0.318 4.978 4.660 0.000 0.000 0.334 79 W C -1.242 175.183 176.519 -0.155 0.000 1.243 79 W CA -0.873 56.365 57.345 -0.179 0.000 1.170 79 W CB 2.285 31.693 29.460 -0.086 0.000 1.452 79 W HN 0.557 nan 8.180 nan 0.000 0.572 80 R N 2.111 122.239 120.500 -0.621 0.000 2.441 80 R HA 0.315 4.655 4.340 -0.000 0.000 0.284 80 R C 0.272 176.535 176.300 -0.062 0.000 1.070 80 R CA -0.080 55.791 56.100 -0.382 0.000 1.047 80 R CB 0.703 30.681 30.300 -0.536 0.000 1.016 80 R HN 0.492 nan 8.270 nan 0.000 0.477 81 C N 3.994 123.299 119.300 0.009 0.000 2.644 81 C HA 0.230 4.690 4.460 -0.000 0.000 0.417 81 C C 0.982 176.023 174.990 0.084 0.000 1.304 81 C CA -0.265 58.819 59.018 0.110 0.000 2.035 81 C CB 0.007 27.807 27.740 0.099 0.000 2.673 81 C HN 1.122 nan 8.230 nan 0.000 0.602 82 N N -0.060 118.720 118.700 0.134 0.000 2.778 82 N HA -0.249 4.491 4.740 -0.000 0.000 0.249 82 N C -0.318 175.258 175.510 0.110 0.000 1.069 82 N CA 1.870 54.978 53.050 0.097 0.000 0.831 82 N CB -1.208 37.309 38.487 0.050 0.000 1.142 82 N HN 1.008 nan 8.380 nan 0.000 0.573 83 K N 0.246 120.744 120.400 0.164 0.000 2.185 83 K HA 0.342 4.662 4.320 -0.000 0.000 0.269 83 K C -0.552 176.299 176.600 0.419 0.000 0.987 83 K CA -0.374 56.029 56.287 0.194 0.000 0.865 83 K CB 0.759 33.251 32.500 -0.013 0.000 1.090 83 K HN 0.098 nan 8.250 nan 0.000 0.450 84 T N 4.551 119.292 114.554 0.311 0.000 2.905 84 T HA 0.006 4.356 4.350 -0.000 0.000 0.299 84 T C 0.475 175.420 174.700 0.409 0.000 1.024 84 T CA 0.090 62.359 62.100 0.281 0.000 1.151 84 T CB 0.021 69.000 68.868 0.186 0.000 0.987 84 T HN 0.409 nan 8.240 nan 0.000 0.535 85 L N 6.386 127.699 121.223 0.150 0.000 2.473 85 L HA 0.177 4.517 4.340 -0.000 0.000 0.268 85 L C -0.608 176.154 176.870 -0.180 0.000 1.215 85 L CA -1.637 53.064 54.840 -0.231 0.000 0.823 85 L CB 0.209 42.144 42.059 -0.206 0.000 1.099 85 L HN 0.506 nan 8.230 nan 0.000 0.483 86 P HA -0.039 nan 4.420 nan 0.000 0.223 86 P C -0.280 176.976 177.300 -0.074 0.000 1.151 86 P CA 1.016 64.010 63.100 -0.176 0.000 0.787 86 P CB 0.054 31.589 31.700 -0.275 0.000 0.788 87 I N -4.402 116.121 120.570 -0.078 0.000 3.264 87 I HA 0.741 4.911 4.170 -0.000 0.000 0.315 87 I C -0.945 175.198 176.117 0.044 0.000 1.154 87 I CA -2.462 58.839 61.300 0.001 0.000 0.962 87 I CB 0.924 38.930 38.000 0.010 0.000 1.265 87 I HN -0.252 nan 8.210 nan 0.000 0.463 88 A N 2.213 125.080 122.820 0.077 0.000 2.276 88 A HA 0.589 4.909 4.320 -0.000 0.000 0.300 88 A C -0.568 177.127 177.584 0.186 0.000 1.235 88 A CA -0.305 51.811 52.037 0.132 0.000 0.867 88 A CB -0.321 18.745 19.000 0.111 0.000 1.137 88 A HN 0.629 nan 8.150 nan 0.000 0.527 89 F N 2.630 122.630 119.950 0.083 0.000 2.578 89 F HA 0.297 4.824 4.527 0.000 0.000 0.376 89 F C 0.493 176.425 175.800 0.220 0.000 1.085 89 F CA 0.976 59.025 58.000 0.080 0.000 1.260 89 F CB 0.424 39.385 39.000 -0.064 0.000 1.095 89 F HN 0.531 nan 8.300 nan 0.000 0.573 90 K N 4.387 124.469 120.400 -0.530 0.000 2.422 90 K HA 0.640 4.960 4.320 -0.000 0.000 0.251 90 K C -1.606 174.718 176.600 -0.460 0.000 0.933 90 K CA -1.056 55.076 56.287 -0.259 0.000 0.798 90 K CB 2.588 35.033 32.500 -0.092 0.000 1.238 90 K HN 0.323 nan 8.250 nan 0.000 0.428 91 V N 2.948 122.799 119.914 -0.104 0.000 2.409 91 V HA 0.315 4.435 4.120 -0.000 0.000 0.291 91 V C -0.636 175.496 176.094 0.064 0.000 1.020 91 V CA -0.865 61.421 62.300 -0.024 0.000 0.848 91 V CB 1.662 33.567 31.823 0.135 0.000 0.990 91 V HN 0.452 nan 8.190 nan 0.000 0.430 92 V N 4.295 124.248 119.914 0.066 0.000 2.398 92 V HA 0.759 4.879 4.120 -0.000 0.000 0.286 92 V C 0.451 176.625 176.094 0.134 0.000 1.026 92 V CA -0.543 61.797 62.300 0.067 0.000 0.868 92 V CB 1.724 33.540 31.823 -0.013 0.000 0.982 92 V HN 0.948 nan 8.190 nan 0.000 0.443 93 A N 4.662 127.548 122.820 0.109 0.000 2.290 93 A HA 0.729 5.049 4.320 -0.000 0.000 0.310 93 A C 0.622 178.125 177.584 -0.135 0.000 1.202 93 A CA -0.472 51.553 52.037 -0.018 0.000 0.837 93 A CB 0.731 19.780 19.000 0.081 0.000 1.139 93 A HN 0.852 nan 8.150 nan 0.000 0.509 94 L N 2.835 123.899 121.223 -0.266 0.000 2.004 94 L HA 0.117 4.457 4.340 -0.000 0.000 0.205 94 L C 1.956 178.725 176.870 -0.169 0.000 1.089 94 L CA 0.859 55.585 54.840 -0.190 0.000 0.756 94 L CB -0.766 41.168 42.059 -0.209 0.000 0.900 94 L HN 0.819 nan 8.230 nan 0.000 0.440 95 G N 0.082 108.751 108.800 -0.219 0.000 2.559 95 G HA2 0.003 3.963 3.960 -0.000 0.000 0.235 95 G HA3 0.003 3.963 3.960 -0.000 0.000 0.235 95 G C -0.804 174.034 174.900 -0.104 0.000 1.266 95 G CA -0.439 44.572 45.100 -0.148 0.000 0.847 95 G HN 0.220 nan 8.290 nan 0.000 0.583 96 D N -0.810 119.554 120.400 -0.059 0.000 2.583 96 D HA 0.234 4.874 4.640 -0.000 0.000 0.232 96 D C 0.054 176.350 176.300 -0.008 0.000 1.128 96 D CA 0.667 54.650 54.000 -0.028 0.000 0.859 96 D CB 1.161 41.951 40.800 -0.017 0.000 1.169 96 D HN 0.080 nan 8.370 nan 0.000 0.481 97 V N 4.702 124.625 119.914 0.017 0.000 2.524 97 V HA 0.282 4.402 4.120 -0.000 0.000 0.297 97 V C -2.193 173.929 176.094 0.046 0.000 1.035 97 V CA -1.627 60.703 62.300 0.051 0.000 0.867 97 V CB 2.062 33.948 31.823 0.104 0.000 1.004 97 V HN 0.472 nan 8.190 nan 0.000 0.426 98 P HA 0.123 nan 4.420 nan 0.000 0.266 98 P C -0.556 176.765 177.300 0.036 0.000 1.193 98 P CA -0.171 62.950 63.100 0.034 0.000 0.770 98 P CB 0.406 32.126 31.700 0.033 0.000 0.836 99 D N 0.840 121.255 120.400 0.025 0.000 2.423 99 D HA 0.303 4.943 4.640 -0.000 0.000 0.238 99 D C 1.626 177.936 176.300 0.016 0.000 1.142 99 D CA 1.789 55.800 54.000 0.019 0.000 0.884 99 D CB -0.012 40.794 40.800 0.010 0.000 1.199 99 D HN 0.660 nan 8.370 nan 0.000 0.438 100 G N 1.277 110.082 108.800 0.008 0.000 2.195 100 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.246 100 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.246 100 G C 0.591 175.499 174.900 0.014 0.000 0.984 100 G CA 0.356 45.457 45.100 0.002 0.000 0.633 100 G HN 0.608 nan 8.290 nan 0.000 0.525 101 T N 2.392 116.970 114.554 0.039 0.000 2.888 101 T HA 0.474 4.824 4.350 -0.000 0.000 0.301 101 T C 0.463 175.207 174.700 0.075 0.000 1.001 101 T CA -0.017 62.127 62.100 0.074 0.000 1.147 101 T CB 1.377 70.305 68.868 0.100 0.000 0.931 101 T HN 0.214 nan 8.240 nan 0.000 0.541 102 L N 4.117 125.404 121.223 0.106 0.000 2.395 102 L HA 0.486 4.826 4.340 -0.000 0.000 0.269 102 L C -0.050 176.968 176.870 0.246 0.000 1.133 102 L CA 0.012 54.904 54.840 0.087 0.000 0.812 102 L CB 1.181 43.212 42.059 -0.047 0.000 1.125 102 L HN 0.403 nan 8.230 nan 0.000 0.452 103 V N 1.031 121.044 119.914 0.165 0.000 2.760 103 V HA 0.736 4.856 4.120 -0.000 0.000 0.309 103 V C -0.194 176.097 176.094 0.329 0.000 1.077 103 V CA -0.682 61.763 62.300 0.242 0.000 0.910 103 V CB 2.182 34.092 31.823 0.145 0.000 1.008 103 V HN 0.908 nan 8.190 nan 0.000 0.424 104 T N 0.999 115.800 114.554 0.412 0.000 2.906 104 T HA 0.863 5.213 4.350 -0.000 0.000 0.295 104 T C -1.048 173.800 174.700 0.247 0.000 1.075 104 T CA -0.800 61.532 62.100 0.386 0.000 1.005 104 T CB 2.025 71.086 68.868 0.322 0.000 1.136 104 T HN 0.363 nan 8.240 nan 0.000 0.498 105 V N 2.319 122.291 119.914 0.096 0.000 2.604 105 V HA 0.682 4.802 4.120 -0.000 0.000 0.305 105 V C -0.382 175.630 176.094 -0.138 0.000 1.043 105 V CA -0.782 61.453 62.300 -0.108 0.000 0.888 105 V CB 1.672 33.250 31.823 -0.408 0.000 0.995 105 V HN 0.953 nan 8.190 nan 0.000 0.429 106 M N 3.113 122.634 119.600 -0.132 0.000 2.593 106 M HA 0.883 5.363 4.480 -0.000 0.000 0.290 106 M C -0.720 175.475 176.300 -0.175 0.000 1.244 106 M CA -0.598 54.612 55.300 -0.150 0.000 0.857 106 M CB 2.618 35.169 32.600 -0.083 0.000 1.738 106 M HN 0.717 nan 8.290 nan 0.000 0.461 107 A N 0.672 123.346 122.820 -0.244 0.000 2.539 107 A HA 1.041 5.361 4.320 -0.000 0.000 0.296 107 A C -0.791 176.603 177.584 -0.317 0.000 1.073 107 A CA -0.351 51.512 52.037 -0.290 0.000 0.700 107 A CB 2.130 20.871 19.000 -0.431 0.000 1.296 107 A HN 1.013 nan 8.150 nan 0.000 0.405 108 G N 0.237 108.969 108.800 -0.113 0.000 2.506 108 G HA2 0.685 4.645 3.960 -0.000 0.000 0.292 108 G HA3 0.685 4.645 3.960 -0.000 0.000 0.292 108 G C -1.608 173.455 174.900 0.272 0.000 1.425 108 G CA 0.110 45.252 45.100 0.070 0.000 0.788 108 G HN 1.878 nan 8.290 nan 0.000 0.490 109 N N -1.840 117.011 118.700 0.251 0.000 3.339 109 N HA 0.234 4.974 4.740 -0.000 0.000 0.275 109 N C -0.260 175.332 175.510 0.136 0.000 1.514 109 N CA 0.064 53.216 53.050 0.171 0.000 0.879 109 N CB 0.529 39.090 38.487 0.124 0.000 1.557 109 N HN 0.484 nan 8.380 nan 0.000 0.524 110 D N -1.463 118.990 120.400 0.088 0.000 2.358 110 D HA 0.007 4.647 4.640 -0.000 0.000 0.241 110 D C 0.547 176.891 176.300 0.073 0.000 1.094 110 D CA 0.727 54.774 54.000 0.078 0.000 0.907 110 D CB 0.204 41.036 40.800 0.052 0.000 0.893 110 D HN 0.747 nan 8.370 nan 0.000 0.528 111 E N -0.816 119.433 120.200 0.083 0.000 2.441 111 E HA 0.025 4.375 4.350 -0.000 0.000 0.207 111 E C -0.244 176.428 176.600 0.120 0.000 0.803 111 E CA -0.310 56.133 56.400 0.072 0.000 1.240 111 E CB 0.373 30.082 29.700 0.015 0.000 1.233 111 E HN 0.009 nan 8.360 nan 0.000 0.590 112 N N 0.290 119.087 118.700 0.162 0.000 2.483 112 N HA 0.040 4.780 4.740 -0.000 0.000 0.267 112 N C -0.116 175.486 175.510 0.153 0.000 0.998 112 N CA -0.451 52.699 53.050 0.167 0.000 0.918 112 N CB 0.807 39.459 38.487 0.276 0.000 1.215 112 N HN 0.228 nan 8.380 nan 0.000 0.500 113 Y N 1.880 122.232 120.300 0.087 0.000 2.457 113 Y HA 0.300 4.850 4.550 -0.000 0.000 0.292 113 Y C 0.272 176.193 175.900 0.035 0.000 1.125 113 Y CA -0.061 58.076 58.100 0.061 0.000 1.254 113 Y CB 0.260 38.744 38.460 0.040 0.000 1.012 113 Y HN 0.321 nan 8.280 nan 0.000 0.555 114 S N 0.811 116.115 115.700 -0.661 0.000 2.511 114 S HA 0.698 5.168 4.470 -0.000 0.000 0.233 114 S C -0.732 173.626 174.600 -0.403 0.000 1.104 114 S CA -0.511 57.385 58.200 -0.506 0.000 1.129 114 S CB -0.196 62.631 63.200 -0.622 0.000 1.159 114 S HN 0.672 nan 8.310 nan 0.000 0.451 115 A N 3.179 125.768 122.820 -0.385 0.000 2.425 115 A HA 0.499 4.819 4.320 -0.000 0.000 0.249 115 A C 0.296 177.699 177.584 -0.300 0.000 1.084 115 A CA -0.358 51.445 52.037 -0.389 0.000 0.781 115 A CB 0.197 18.636 19.000 -0.935 0.000 1.019 115 A HN 0.853 nan 8.150 nan 0.000 0.490 116 E N 2.389 122.476 120.200 -0.189 0.000 2.316 116 E HA 0.446 4.796 4.350 -0.000 0.000 0.275 116 E C -0.929 175.570 176.600 -0.169 0.000 1.029 116 E CA -0.170 56.141 56.400 -0.148 0.000 0.871 116 E CB 0.325 29.974 29.700 -0.084 0.000 1.022 116 E HN 0.573 nan 8.360 nan 0.000 0.418 117 L N 3.683 124.788 121.223 -0.198 0.000 2.256 117 L HA 0.672 5.012 4.340 -0.000 0.000 0.261 117 L C 0.041 176.804 176.870 -0.179 0.000 1.022 117 L CA -1.301 53.380 54.840 -0.264 0.000 0.828 117 L CB 2.063 43.900 42.059 -0.370 0.000 1.374 117 L HN 0.565 nan 8.230 nan 0.000 0.436 118 R N 0.817 121.204 120.500 -0.188 0.000 2.621 118 R HA 0.341 4.681 4.340 -0.000 0.000 0.284 118 R C -0.947 175.305 176.300 -0.080 0.000 0.998 118 R CA -0.832 55.207 56.100 -0.101 0.000 0.895 118 R CB 1.579 31.843 30.300 -0.061 0.000 1.195 118 R HN 0.686 nan 8.270 nan 0.000 0.450 119 N N 0.590 119.276 118.700 -0.023 0.000 2.740 119 N HA -0.198 4.542 4.740 -0.000 0.000 0.248 119 N C -0.125 175.458 175.510 0.120 0.000 1.062 119 N CA 1.090 54.165 53.050 0.042 0.000 0.704 119 N CB -1.028 37.494 38.487 0.059 0.000 0.968 119 N HN 0.781 nan 8.380 nan 0.000 0.547 120 A N -1.077 121.781 122.820 0.063 0.000 2.327 120 A HA 0.242 4.562 4.320 -0.000 0.000 0.228 120 A C 0.671 178.482 177.584 0.378 0.000 1.275 120 A CA 0.475 52.583 52.037 0.119 0.000 0.875 120 A CB 0.297 19.253 19.000 -0.073 0.000 0.925 120 A HN 0.247 nan 8.150 nan 0.000 0.493 121 T N 0.220 114.946 114.554 0.287 0.000 2.863 121 T HA 0.721 5.071 4.350 -0.000 0.000 0.285 121 T C -0.230 174.364 174.700 -0.177 0.000 1.009 121 T CA 0.209 62.387 62.100 0.129 0.000 0.989 121 T CB 1.733 70.603 68.868 0.003 0.000 1.004 121 T HN 0.642 nan 8.240 nan 0.000 0.455 122 A N 1.451 124.026 122.820 -0.408 0.000 2.583 122 A HA 0.989 5.309 4.320 -0.000 0.000 0.289 122 A C -1.559 175.838 177.584 -0.312 0.000 1.151 122 A CA -0.884 50.785 52.037 -0.613 0.000 0.695 122 A CB 1.205 19.306 19.000 -1.499 0.000 1.290 122 A HN 1.153 nan 8.150 nan 0.000 0.419 123 A N 0.583 123.258 122.820 -0.243 0.000 2.386 123 A HA 0.696 5.016 4.320 -0.000 0.000 0.311 123 A C -0.418 177.116 177.584 -0.082 0.000 1.068 123 A CA -0.581 51.386 52.037 -0.116 0.000 0.743 123 A CB 0.921 19.869 19.000 -0.086 0.000 1.258 123 A HN 0.761 nan 8.150 nan 0.000 0.429 124 M N 1.719 121.305 119.600 -0.023 0.000 2.219 124 M HA 0.241 4.721 4.480 -0.000 0.000 0.353 124 M C -0.013 176.290 176.300 0.005 0.000 1.304 124 M CA 0.675 55.981 55.300 0.010 0.000 1.115 124 M CB 0.243 32.874 32.600 0.051 0.000 1.664 124 M HN 0.718 nan 8.290 nan 0.000 0.459 125 K N 3.786 124.194 120.400 0.012 0.000 2.637 125 K HA 0.245 4.565 4.320 -0.000 0.000 0.248 125 K C -0.586 176.038 176.600 0.039 0.000 0.971 125 K CA -0.328 55.966 56.287 0.013 0.000 0.858 125 K CB 0.727 33.223 32.500 -0.007 0.000 1.170 125 K HN 0.692 nan 8.250 nan 0.000 0.443 126 N N 4.613 123.335 118.700 0.036 0.000 2.740 126 N HA -0.188 4.552 4.740 -0.000 0.000 0.248 126 N C -0.734 174.804 175.510 0.046 0.000 1.062 126 N CA 1.366 54.442 53.050 0.043 0.000 0.704 126 N CB -0.616 37.908 38.487 0.063 0.000 0.968 126 N HN 0.888 nan 8.380 nan 0.000 0.547 127 Q N -4.559 115.266 119.800 0.042 0.000 2.324 127 Q HA -0.198 4.142 4.340 -0.000 0.000 0.200 127 Q C -0.519 175.518 176.000 0.061 0.000 0.645 127 Q CA 1.221 57.050 55.803 0.042 0.000 1.377 127 Q CB -1.639 27.106 28.738 0.010 0.000 1.486 127 Q HN 0.425 nan 8.270 nan 0.000 0.796 128 V N 0.406 120.364 119.914 0.074 0.000 2.531 128 V HA 0.761 4.881 4.120 -0.000 0.000 0.301 128 V C -0.181 175.950 176.094 0.061 0.000 1.034 128 V CA -0.196 62.157 62.300 0.089 0.000 0.865 128 V CB 1.923 33.846 31.823 0.166 0.000 0.995 128 V HN 0.234 nan 8.190 nan 0.000 0.424 129 A N 5.379 128.228 122.820 0.048 0.000 2.273 129 A HA 0.675 4.995 4.320 -0.000 0.000 0.320 129 A C -0.009 177.552 177.584 -0.038 0.000 1.358 129 A CA -0.547 51.471 52.037 -0.032 0.000 0.910 129 A CB 0.289 19.269 19.000 -0.033 0.000 1.159 129 A HN 0.829 nan 8.150 nan 0.000 0.526 130 R N 3.034 123.491 120.500 -0.073 0.000 2.229 130 R HA 0.489 4.829 4.340 -0.000 0.000 0.328 130 R C -1.543 174.721 176.300 -0.061 0.000 1.009 130 R CA -0.339 55.763 56.100 0.003 0.000 0.864 130 R CB 0.296 30.594 30.300 -0.004 0.000 1.085 130 R HN 0.502 nan 8.270 nan 0.000 0.453 131 F N 2.845 122.837 119.950 0.071 0.000 2.396 131 F HA 0.198 4.725 4.527 -0.000 0.000 0.343 131 F C 0.725 176.563 175.800 0.063 0.000 1.104 131 F CA -0.426 57.627 58.000 0.088 0.000 1.161 131 F CB 1.000 40.101 39.000 0.168 0.000 1.146 131 F HN 0.533 nan 8.300 nan 0.000 0.522 132 N N 2.052 120.856 118.700 0.173 0.000 2.419 132 N HA 0.155 4.895 4.740 -0.000 0.000 0.264 132 N C -0.376 175.211 175.510 0.128 0.000 1.031 132 N CA 0.017 53.134 53.050 0.111 0.000 0.951 132 N CB 0.394 38.909 38.487 0.046 0.000 1.101 132 N HN 0.562 nan 8.380 nan 0.000 0.488 133 D N 1.504 121.972 120.400 0.115 0.000 2.751 133 D HA -0.226 4.414 4.640 -0.000 0.000 0.233 133 D C -0.691 175.653 176.300 0.072 0.000 1.149 133 D CA 0.425 54.480 54.000 0.091 0.000 0.682 133 D CB -0.932 39.908 40.800 0.067 0.000 1.068 133 D HN 0.549 nan 8.370 nan 0.000 0.429 134 L N 0.422 121.694 121.223 0.082 0.000 2.540 134 L HA 0.239 4.579 4.340 -0.000 0.000 0.276 134 L C 0.235 177.027 176.870 -0.129 0.000 1.212 134 L CA 0.800 55.598 54.840 -0.070 0.000 0.893 134 L CB 0.376 42.311 42.059 -0.206 0.000 1.138 134 L HN 0.127 nan 8.230 nan 0.000 0.491 135 R N 4.462 124.823 120.500 -0.231 0.000 2.725 135 R HA 0.452 4.792 4.340 -0.000 0.000 0.277 135 R C -1.524 174.582 176.300 -0.323 0.000 0.987 135 R CA -0.680 55.346 56.100 -0.124 0.000 0.901 135 R CB 1.487 31.797 30.300 0.017 0.000 1.207 135 R HN 0.447 nan 8.270 nan 0.000 0.463 136 F N 1.194 121.149 119.950 0.008 0.000 2.385 136 F HA 0.234 4.761 4.527 -0.000 0.000 0.360 136 F C 1.173 176.996 175.800 0.039 0.000 1.122 136 F CA -0.490 57.507 58.000 -0.005 0.000 1.090 136 F CB 1.496 40.535 39.000 0.064 0.000 1.150 136 F HN 0.230 nan 8.300 nan 0.000 0.472 137 V N 2.211 122.192 119.914 0.112 0.000 2.672 137 V HA 0.157 4.277 4.120 -0.000 0.000 0.242 137 V C 1.516 177.680 176.094 0.118 0.000 1.059 137 V CA 0.688 63.041 62.300 0.089 0.000 1.081 137 V CB -0.536 31.297 31.823 0.017 0.000 0.752 137 V HN 0.822 nan 8.190 nan 0.000 0.472 138 G N 0.892 109.755 108.800 0.105 0.000 2.491 138 G HA2 0.314 4.274 3.960 -0.000 0.000 0.242 138 G HA3 0.314 4.274 3.960 -0.000 0.000 0.242 138 G C -0.139 174.975 174.900 0.356 0.000 1.266 138 G CA -0.291 44.905 45.100 0.159 0.000 0.844 138 G HN 0.396 nan 8.290 nan 0.000 0.571 139 R N 0.384 121.042 120.500 0.264 0.000 2.531 139 R HA 0.338 4.678 4.340 -0.000 0.000 0.273 139 R C 1.338 177.698 176.300 0.100 0.000 1.070 139 R CA 0.105 56.309 56.100 0.174 0.000 1.112 139 R CB 1.139 31.480 30.300 0.067 0.000 1.049 139 R HN 0.595 nan 8.270 nan 0.000 0.508 140 S N 0.191 115.687 115.700 -0.340 0.000 2.511 140 S HA 0.230 4.700 4.470 -0.000 0.000 0.214 140 S C 0.738 175.107 174.600 -0.385 0.000 0.997 140 S CA 0.080 57.766 58.200 -0.858 0.000 0.908 140 S CB 0.378 62.679 63.200 -1.499 0.000 0.803 140 S HN 1.004 nan 8.310 nan 0.000 0.504 141 G N 1.647 110.318 108.800 -0.215 0.000 2.907 141 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.686 141 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.686 141 G C -0.602 174.210 174.900 -0.146 0.000 1.115 141 G CA -0.720 44.297 45.100 -0.138 0.000 0.760 141 G HN 0.540 nan 8.290 nan 0.000 0.620 142 R N 0.965 121.403 120.500 -0.104 0.000 2.505 142 R HA 0.260 4.600 4.340 -0.000 0.000 0.274 142 R C 1.801 178.029 176.300 -0.120 0.000 0.955 142 R CA 1.923 57.960 56.100 -0.105 0.000 1.109 142 R CB -0.230 30.027 30.300 -0.072 0.000 0.890 142 R HN 2.487 nan 8.270 nan 0.000 0.415 143 G N 2.934 111.650 108.800 -0.140 0.000 2.244 143 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.274 143 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.274 143 G C -0.245 174.572 174.900 -0.139 0.000 1.002 143 G CA 1.197 46.218 45.100 -0.133 0.000 0.740 143 G HN 0.591 nan 8.290 nan 0.000 0.516 144 K N -0.497 119.797 120.400 -0.177 0.000 2.340 144 K HA 0.703 5.023 4.320 -0.000 0.000 0.244 144 K C -0.058 176.380 176.600 -0.270 0.000 0.973 144 K CA -0.141 56.032 56.287 -0.191 0.000 0.828 144 K CB 2.071 34.462 32.500 -0.183 0.000 1.226 144 K HN 0.385 nan 8.250 nan 0.000 0.437 145 S N 0.579 116.130 115.700 -0.249 0.000 2.599 145 S HA 0.561 5.031 4.470 -0.000 0.000 0.287 145 S C -0.707 173.730 174.600 -0.273 0.000 1.105 145 S CA -0.863 57.154 58.200 -0.305 0.000 0.899 145 S CB 0.625 63.703 63.200 -0.202 0.000 1.100 145 S HN 0.405 nan 8.310 nan 0.000 0.482 146 F N 1.100 120.953 119.950 -0.161 0.000 2.410 146 F HA 0.399 4.926 4.527 -0.000 0.000 0.334 146 F C 1.209 176.898 175.800 -0.186 0.000 1.134 146 F CA -0.215 57.696 58.000 -0.147 0.000 1.227 146 F CB 1.325 40.239 39.000 -0.144 0.000 1.194 146 F HN 0.497 nan 8.300 nan 0.000 0.571 147 T N 4.196 118.804 114.554 0.089 0.000 2.771 147 T HA 0.460 4.810 4.350 -0.000 0.000 0.281 147 T C -0.192 174.447 174.700 -0.102 0.000 0.982 147 T CA -0.585 61.438 62.100 -0.128 0.000 0.978 147 T CB 0.554 69.281 68.868 -0.234 0.000 0.930 147 T HN 0.260 nan 8.240 nan 0.000 0.447 148 L N 2.694 123.848 121.223 -0.115 0.000 2.379 148 L HA 0.531 4.871 4.340 -0.000 0.000 0.269 148 L C 0.463 177.308 176.870 -0.041 0.000 1.084 148 L CA -0.700 54.107 54.840 -0.054 0.000 0.802 148 L CB 1.220 43.285 42.059 0.008 0.000 1.175 148 L HN 0.531 nan 8.230 nan 0.000 0.448 149 T N 3.228 117.755 114.554 -0.044 0.000 2.833 149 T HA 0.537 4.887 4.350 -0.000 0.000 0.297 149 T C -0.226 174.458 174.700 -0.026 0.000 1.015 149 T CA -0.250 61.831 62.100 -0.032 0.000 0.963 149 T CB 0.768 69.613 68.868 -0.038 0.000 0.955 149 T HN 0.252 nan 8.240 nan 0.000 0.449 150 I N 3.261 123.818 120.570 -0.021 0.000 2.339 150 I HA 0.348 4.518 4.170 -0.000 0.000 0.290 150 I C 0.195 176.222 176.117 -0.150 0.000 0.994 150 I CA -0.458 60.821 61.300 -0.035 0.000 1.191 150 I CB 1.530 39.524 38.000 -0.010 0.000 1.343 150 I HN 0.476 nan 8.210 nan 0.000 0.458 151 T N 5.773 120.240 114.554 -0.146 0.000 2.792 151 T HA 0.437 4.787 4.350 -0.000 0.000 0.280 151 T C -0.319 174.155 174.700 -0.377 0.000 0.990 151 T CA -0.475 61.421 62.100 -0.340 0.000 0.960 151 T CB 1.779 70.380 68.868 -0.445 0.000 0.939 151 T HN 0.135 nan 8.240 nan 0.000 0.439 152 V N 4.242 123.885 119.914 -0.452 0.000 2.357 152 V HA 0.355 4.475 4.120 -0.000 0.000 0.284 152 V C -0.510 175.441 176.094 -0.238 0.000 1.018 152 V CA -0.780 61.377 62.300 -0.238 0.000 0.841 152 V CB 0.647 32.322 31.823 -0.246 0.000 0.991 152 V HN 0.869 nan 8.190 nan 0.000 0.437 153 F N 4.168 124.120 119.950 0.003 0.000 2.661 153 F HA 0.239 4.766 4.527 -0.000 0.000 0.356 153 F C 1.413 177.230 175.800 0.028 0.000 1.244 153 F CA -0.246 57.762 58.000 0.014 0.000 1.290 153 F CB -0.242 38.762 39.000 0.006 0.000 1.677 153 F HN 0.563 nan 8.300 nan 0.000 0.649 154 T N -2.137 112.481 114.554 0.107 0.000 2.893 154 T HA 0.429 4.779 4.350 -0.000 0.000 0.279 154 T C -0.066 174.682 174.700 0.080 0.000 0.991 154 T CA -1.189 60.969 62.100 0.097 0.000 0.950 154 T CB 1.300 70.219 68.868 0.085 0.000 1.223 154 T HN 0.155 nan 8.240 nan 0.000 0.585 155 N N 2.671 121.410 118.700 0.065 0.000 2.518 155 N HA 0.388 5.128 4.740 -0.000 0.000 0.254 155 N C -2.137 173.397 175.510 0.039 0.000 0.979 155 N CA -0.913 52.170 53.050 0.054 0.000 0.930 155 N CB 1.306 39.824 38.487 0.052 0.000 1.152 155 N HN 0.654 nan 8.380 nan 0.000 0.505 156 P HA 0.480 nan 4.420 nan 0.000 0.279 156 P C -2.849 174.456 177.300 0.009 0.000 1.282 156 P CA -1.199 61.916 63.100 0.026 0.000 0.788 156 P CB -0.045 31.666 31.700 0.018 0.000 1.139 157 P HA 0.222 nan 4.420 nan 0.000 0.272 157 P C -0.664 176.578 177.300 -0.097 0.000 1.223 157 P CA 0.062 63.078 63.100 -0.140 0.000 0.784 157 P CB 0.391 31.908 31.700 -0.304 0.000 0.923 158 Q N 0.472 120.215 119.800 -0.096 0.000 2.316 158 Q HA 0.555 4.894 4.340 -0.000 0.000 0.264 158 Q C -1.070 174.849 176.000 -0.135 0.000 0.987 158 Q CA -0.897 54.908 55.803 0.004 0.000 0.852 158 Q CB 1.862 30.746 28.738 0.242 0.000 1.287 158 Q HN 0.163 nan 8.270 nan 0.000 0.448 159 V N 0.992 120.862 119.914 -0.073 0.000 2.680 159 V HA 0.853 4.973 4.120 -0.000 0.000 0.309 159 V C -0.811 175.264 176.094 -0.033 0.000 1.052 159 V CA -0.771 61.459 62.300 -0.116 0.000 0.908 159 V CB 1.779 33.551 31.823 -0.085 0.000 1.001 159 V HN 0.837 nan 8.190 nan 0.000 0.431 160 A N 2.476 125.258 122.820 -0.064 0.000 2.381 160 A HA 0.842 5.162 4.320 -0.000 0.000 0.299 160 A C -0.131 177.486 177.584 0.055 0.000 1.049 160 A CA -0.419 51.642 52.037 0.039 0.000 0.715 160 A CB 1.651 20.696 19.000 0.075 0.000 1.222 160 A HN 0.931 nan 8.150 nan 0.000 0.428 161 T N -0.818 113.798 114.554 0.104 0.000 2.944 161 T HA 0.644 4.994 4.350 -0.000 0.000 0.284 161 T C -0.555 174.274 174.700 0.214 0.000 1.010 161 T CA -0.578 61.582 62.100 0.099 0.000 1.025 161 T CB 1.254 70.159 68.868 0.061 0.000 1.079 161 T HN 0.791 nan 8.240 nan 0.000 0.516 162 Y N 1.116 121.414 120.300 -0.003 0.000 2.373 162 Y HA 0.331 4.881 4.550 0.000 0.000 0.327 162 Y C -0.728 175.162 175.900 -0.016 0.000 1.036 162 Y CA -1.158 56.977 58.100 0.058 0.000 1.265 162 Y CB 0.794 39.303 38.460 0.081 0.000 1.108 162 Y HN 0.842 nan 8.280 nan 0.000 0.471 163 H N 4.620 123.824 119.070 0.223 0.000 2.562 163 H HA 0.350 4.906 4.556 -0.000 0.000 0.352 163 H C 0.017 175.325 175.328 -0.033 0.000 1.125 163 H CA 0.356 56.445 56.048 0.068 0.000 1.379 163 H CB 0.731 30.540 29.762 0.079 0.000 1.464 163 H HN 0.672 nan 8.280 nan 0.000 0.563 164 R N 1.232 121.735 120.500 0.004 0.000 3.322 164 R HA -0.253 4.087 4.340 -0.000 0.000 0.253 164 R C 0.656 176.828 176.300 -0.215 0.000 0.987 164 R CA 0.388 56.448 56.100 -0.067 0.000 0.666 164 R CB -1.493 28.813 30.300 0.010 0.000 1.072 164 R HN 0.744 nan 8.270 nan 0.000 0.447 165 A N 0.255 122.808 122.820 -0.445 0.000 1.970 165 A HA 0.220 4.540 4.320 -0.000 0.000 0.216 165 A C 1.052 178.365 177.584 -0.452 0.000 1.170 165 A CA 1.214 52.745 52.037 -0.842 0.000 0.645 165 A CB 0.442 18.620 19.000 -1.370 0.000 0.816 165 A HN 0.461 nan 8.150 nan 0.000 0.447 166 I N -1.528 118.843 120.570 -0.332 0.000 2.771 166 I HA 0.284 4.454 4.170 -0.000 0.000 0.291 166 I C -1.600 174.362 176.117 -0.258 0.000 1.527 166 I CA -0.767 60.362 61.300 -0.285 0.000 1.024 166 I CB 1.761 39.490 38.000 -0.451 0.000 1.388 166 I HN 0.065 nan 8.210 nan 0.000 0.447 167 K N 7.975 128.270 120.400 -0.175 0.000 2.185 167 K HA 0.579 4.899 4.320 -0.000 0.000 0.269 167 K C -1.528 175.048 176.600 -0.040 0.000 0.987 167 K CA -0.611 55.556 56.287 -0.199 0.000 0.865 167 K CB 1.106 33.491 32.500 -0.191 0.000 1.090 167 K HN 0.481 nan 8.250 nan 0.000 0.450 168 I N 4.759 125.260 120.570 -0.115 0.000 2.389 168 I HA 0.211 4.381 4.170 -0.000 0.000 0.288 168 I C 0.130 176.281 176.117 0.058 0.000 0.999 168 I CA -0.367 60.969 61.300 0.059 0.000 1.129 168 I CB 1.094 39.213 38.000 0.199 0.000 1.288 168 I HN 0.831 nan 8.210 nan 0.000 0.444 169 T N 1.947 116.569 114.554 0.113 0.000 2.916 169 T HA 0.484 4.834 4.350 -0.000 0.000 0.292 169 T C 0.957 175.678 174.700 0.036 0.000 1.064 169 T CA -0.623 61.529 62.100 0.087 0.000 1.011 169 T CB 2.221 71.204 68.868 0.192 0.000 1.152 169 T HN 0.103 nan 8.240 nan 0.000 0.510 170 V N 0.827 120.753 119.914 0.019 0.000 2.490 170 V HA -0.085 4.035 4.120 -0.000 0.000 0.250 170 V C 1.722 177.789 176.094 -0.045 0.000 1.061 170 V CA 2.109 64.404 62.300 -0.007 0.000 1.064 170 V CB -0.609 31.213 31.823 -0.001 0.000 0.670 170 V HN 0.875 nan 8.190 nan 0.000 0.461 171 D N -1.249 119.122 120.400 -0.049 0.000 2.379 171 D HA 0.319 4.959 4.640 -0.000 0.000 0.218 171 D C 1.103 177.282 176.300 -0.202 0.000 1.006 171 D CA 1.181 55.123 54.000 -0.096 0.000 0.893 171 D CB 0.489 41.257 40.800 -0.054 0.000 1.019 171 D HN 0.476 nan 8.370 nan 0.000 0.503 172 G N 0.893 109.544 108.800 -0.249 0.000 2.796 172 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.571 172 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.571 172 G C -2.573 171.949 174.900 -0.630 0.000 1.370 172 G CA -1.079 43.655 45.100 -0.610 0.000 0.856 172 G HN -0.027 nan 8.290 nan 0.000 0.538 173 P HA 0.288 nan 4.420 nan 0.000 0.263 173 P C 0.167 177.391 177.300 -0.127 0.000 1.175 173 P CA 0.622 63.568 63.100 -0.258 0.000 0.761 173 P CB 0.354 31.964 31.700 -0.150 0.000 0.794 174 R N 1.781 122.274 120.500 -0.012 0.000 2.604 174 R HA 0.274 4.614 4.340 -0.000 0.000 0.281 174 R C -0.606 175.696 176.300 0.002 0.000 1.020 174 R CA -0.966 55.121 56.100 -0.021 0.000 0.899 174 R CB 1.697 31.983 30.300 -0.023 0.000 1.205 174 R HN 0.336 nan 8.270 nan 0.000 0.450 175 E N 4.162 124.357 120.200 -0.007 0.000 2.384 175 E HA 0.090 4.440 4.350 -0.000 0.000 0.266 175 E C -1.851 174.749 176.600 0.001 0.000 1.012 175 E CA -1.074 55.326 56.400 0.001 0.000 0.901 175 E CB 0.509 30.207 29.700 -0.003 0.000 0.967 175 E HN 0.207 nan 8.360 nan 0.000 0.435 176 P HA 0.001 nan 4.420 nan 0.000 0.269 176 P C -1.132 176.167 177.300 -0.001 0.000 1.211 176 P CA 0.246 63.347 63.100 0.002 0.000 0.781 176 P CB 0.328 32.029 31.700 0.003 0.000 0.877 177 R N -0.574 119.925 120.500 -0.003 0.000 2.575 177 R HA 0.819 5.159 4.340 -0.000 0.000 0.293 177 R C -0.004 176.294 176.300 -0.004 0.000 0.983 177 R CA -0.852 55.245 56.100 -0.004 0.000 0.887 177 R CB 1.360 31.656 30.300 -0.006 0.000 1.184 177 R HN 0.770 nan 8.270 nan 0.000 0.445 178 R N 0.000 120.498 120.500 -0.003 0.000 2.786 178 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 178 R CA 0.000 56.098 56.100 -0.003 0.000 0.921 178 R CB 0.000 30.297 30.300 -0.004 0.000 0.687 178 R HN 0.000 nan 8.270 nan 0.000 0.535