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 1jhh_1_B DATA FIRST_RESID 75 DATA SEQUENCE GLPLVGRVAA GEPXXXXXXI EGHYQVDPSL FKPNADFLLR VSGMAMKDIG DATA SEQUENCE IMDGDLLAVH KTQDVRNGQV VVARIDDEVT VKRLKKQGNK VELLPENSEF DATA SEQUENCE KPIVVDLRQQ SFTIEGLAVG VIRNG 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 75 G HA2 0.000 nan 3.960 nan 0.000 0.244 75 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 75 G C 0.000 174.857 174.900 -0.072 0.000 0.946 75 G CA 0.000 45.131 45.100 0.052 0.000 0.502 76 L N 1.756 122.818 121.223 -0.269 0.000 2.385 76 L HA 0.534 4.874 4.340 -0.000 0.000 0.273 76 L C -2.262 174.445 176.870 -0.271 0.000 0.990 76 L CA -1.941 52.803 54.840 -0.159 0.000 0.821 76 L CB 3.186 45.237 42.059 -0.012 0.000 1.279 76 L HN 0.339 nan 8.230 nan 0.000 0.412 77 P HA 0.141 nan 4.420 nan 0.000 0.282 77 P C -1.069 176.333 177.300 0.170 0.000 1.249 77 P CA -0.592 62.572 63.100 0.106 0.000 0.806 77 P CB 2.010 33.841 31.700 0.219 0.000 0.984 78 L N 5.314 126.656 121.223 0.200 0.000 2.270 78 L HA 0.141 4.481 4.340 -0.000 0.000 0.286 78 L C 0.826 177.778 176.870 0.137 0.000 1.059 78 L CA -0.174 54.794 54.840 0.212 0.000 0.839 78 L CB 0.155 42.398 42.059 0.307 0.000 1.221 78 L HN 0.206 nan 8.230 nan 0.000 0.431 79 V N 2.514 122.496 119.914 0.113 0.000 3.649 79 V HA 0.792 4.912 4.120 -0.000 0.000 0.275 79 V C 0.819 176.911 176.094 -0.003 0.000 1.281 79 V CA 0.580 62.886 62.300 0.009 0.000 1.143 79 V CB -1.087 30.650 31.823 -0.143 0.000 0.892 79 V HN 0.940 nan 8.190 nan 0.000 0.441 80 G N 0.775 109.603 108.800 0.046 0.000 2.350 80 G HA2 0.302 4.262 3.960 -0.000 0.000 0.276 80 G HA3 0.302 4.262 3.960 -0.000 0.000 0.276 80 G C -1.077 173.850 174.900 0.045 0.000 1.313 80 G CA -0.676 44.442 45.100 0.029 0.000 0.903 80 G HN 0.602 nan 8.290 nan 0.000 0.490 81 R N -1.306 119.211 120.500 0.028 0.000 2.787 81 R HA 0.863 5.203 4.340 -0.000 0.000 0.271 81 R C -1.230 175.083 176.300 0.021 0.000 0.993 81 R CA -0.940 55.175 56.100 0.025 0.000 0.993 81 R CB 2.423 32.733 30.300 0.018 0.000 1.155 81 R HN 0.992 nan 8.270 nan 0.000 0.486 82 V N 0.531 120.453 119.914 0.014 0.000 2.686 82 V HA 0.628 4.748 4.120 -0.000 0.000 0.306 82 V C -0.753 175.338 176.094 -0.005 0.000 1.065 82 V CA -0.673 61.631 62.300 0.006 0.000 0.894 82 V CB 1.816 33.644 31.823 0.007 0.000 1.004 82 V HN 1.032 nan 8.190 nan 0.000 0.424 83 A N 5.077 127.894 122.820 -0.005 0.000 2.401 83 A HA 0.793 5.113 4.320 -0.000 0.000 0.259 83 A C 0.541 178.106 177.584 -0.031 0.000 1.103 83 A CA 0.290 52.323 52.037 -0.006 0.000 0.789 83 A CB 0.942 19.946 19.000 0.008 0.000 1.035 83 A HN 2.107 nan 8.150 nan 0.000 0.491 84 A N 2.065 124.856 122.820 -0.048 0.000 3.234 84 A HA 0.566 4.886 4.320 -0.000 0.000 0.247 84 A C 0.847 178.328 177.584 -0.172 0.000 0.938 84 A CA 0.441 52.406 52.037 -0.121 0.000 1.039 84 A CB -0.620 18.308 19.000 -0.120 0.000 1.197 84 A HN 2.675 nan 8.150 nan 0.000 0.498 85 G N -0.352 108.410 108.800 -0.064 0.000 2.141 85 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.195 85 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.195 85 G C -0.338 174.688 174.900 0.211 0.000 1.012 85 G CA 0.302 45.490 45.100 0.147 0.000 0.696 85 G HN 0.893 nan 8.290 nan 0.000 0.508 86 E N 0.411 120.673 120.200 0.104 0.000 2.321 86 E HA 0.480 4.830 4.350 -0.000 0.000 0.281 86 E C -2.154 174.478 176.600 0.054 0.000 0.910 86 E CA -1.483 54.966 56.400 0.082 0.000 0.770 86 E CB 2.172 31.910 29.700 0.063 0.000 1.225 86 E HN 0.134 nan 8.360 nan 0.000 0.417 95 E N 2.902 123.128 120.200 0.043 0.000 2.624 95 E HA 0.532 4.882 4.350 -0.000 0.000 0.210 95 E C 0.201 176.825 176.600 0.041 0.000 0.997 95 E CA -0.050 56.373 56.400 0.040 0.000 0.999 95 E CB 1.452 31.180 29.700 0.048 0.000 1.040 95 E HN 0.797 nan 8.360 nan 0.000 0.469 96 G N -0.179 108.644 108.800 0.038 0.000 2.325 96 G HA2 0.316 4.276 3.960 -0.000 0.000 0.297 96 G HA3 0.316 4.276 3.960 -0.000 0.000 0.297 96 G C -2.015 172.876 174.900 -0.015 0.000 1.448 96 G CA -0.985 44.087 45.100 -0.047 0.000 0.838 96 G HN 0.096 nan 8.290 nan 0.000 0.579 97 H N -0.833 118.039 119.070 -0.329 0.000 3.017 97 H HA 0.649 5.205 4.556 -0.000 0.000 0.340 97 H C -1.686 173.422 175.328 -0.367 0.000 1.014 97 H CA -0.524 55.413 56.048 -0.185 0.000 1.341 97 H CB 1.216 30.922 29.762 -0.094 0.000 1.739 97 H HN 0.518 nan 8.280 nan 0.000 0.506 98 Y N 2.572 122.727 120.300 -0.242 0.000 2.377 98 Y HA 0.261 4.811 4.550 -0.000 0.000 0.339 98 Y C 0.022 175.864 175.900 -0.096 0.000 1.011 98 Y CA -1.020 57.023 58.100 -0.097 0.000 1.093 98 Y CB 1.818 40.243 38.460 -0.058 0.000 1.201 98 Y HN 0.532 nan 8.280 nan 0.000 0.455 99 Q N 2.566 122.449 119.800 0.138 0.000 2.664 99 Q HA 0.356 4.696 4.340 -0.000 0.000 0.223 99 Q C -1.277 174.786 176.000 0.106 0.000 1.298 99 Q CA -0.153 55.715 55.803 0.109 0.000 0.965 99 Q CB 0.466 29.262 28.738 0.096 0.000 1.510 99 Q HN 0.473 nan 8.270 nan 0.000 0.567 100 V N 2.571 122.546 119.914 0.102 0.000 2.524 100 V HA 0.273 4.393 4.120 -0.000 0.000 0.297 100 V C -1.088 175.066 176.094 0.100 0.000 1.035 100 V CA -1.070 61.290 62.300 0.101 0.000 0.867 100 V CB 1.896 33.802 31.823 0.138 0.000 1.004 100 V HN 0.531 nan 8.190 nan 0.000 0.426 101 D N 9.395 129.828 120.400 0.054 0.000 2.554 101 D HA 0.061 4.701 4.640 -0.000 0.000 0.251 101 D C -1.150 175.197 176.300 0.079 0.000 1.213 101 D CA -1.023 53.000 54.000 0.040 0.000 0.900 101 D CB 1.648 42.439 40.800 -0.014 0.000 1.135 101 D HN 0.473 nan 8.370 nan 0.000 0.522 102 P HA -0.086 nan 4.420 nan 0.000 0.225 102 P C 0.783 178.189 177.300 0.177 0.000 1.148 102 P CA 0.462 63.685 63.100 0.206 0.000 0.779 102 P CB 0.319 32.105 31.700 0.145 0.000 0.780 103 S N -0.313 115.422 115.700 0.058 0.000 2.561 103 S HA 0.101 4.571 4.470 -0.000 0.000 0.225 103 S C 1.764 176.307 174.600 -0.095 0.000 0.977 103 S CA 0.210 58.413 58.200 0.004 0.000 0.926 103 S CB -0.735 62.461 63.200 -0.008 0.000 0.769 103 S HN 0.174 nan 8.310 nan 0.000 0.533 104 L N 0.183 121.262 121.223 -0.239 0.000 2.362 104 L HA 0.058 4.398 4.340 -0.000 0.000 0.219 104 L C -0.171 176.310 176.870 -0.649 0.000 1.134 104 L CA 0.759 55.295 54.840 -0.507 0.000 0.807 104 L CB -0.186 41.406 42.059 -0.778 0.000 0.927 104 L HN 0.268 nan 8.230 nan 0.000 0.447 105 F N -0.730 119.193 119.950 -0.044 0.000 2.470 105 F HA 0.476 5.003 4.527 -0.000 0.000 0.329 105 F C 0.325 176.080 175.800 -0.075 0.000 1.072 105 F CA -0.908 57.057 58.000 -0.059 0.000 0.989 105 F CB 1.059 40.020 39.000 -0.064 0.000 1.193 105 F HN -0.346 nan 8.300 nan 0.000 0.481 106 K N 2.933 123.386 120.400 0.088 0.000 2.578 106 K HA 0.384 4.704 4.320 -0.000 0.000 0.250 106 K C -2.579 173.983 176.600 -0.063 0.000 0.955 106 K CA -1.693 54.584 56.287 -0.017 0.000 0.825 106 K CB 1.791 34.273 32.500 -0.030 0.000 1.151 106 K HN 0.374 nan 8.250 nan 0.000 0.432 107 P HA 0.146 nan 4.420 nan 0.000 0.274 107 P C -0.374 176.795 177.300 -0.218 0.000 1.260 107 P CA -0.514 62.395 63.100 -0.318 0.000 0.793 107 P CB 0.516 31.771 31.700 -0.743 0.000 1.048 108 N N -0.616 118.002 118.700 -0.137 0.000 2.407 108 N HA 0.185 4.925 4.740 -0.000 0.000 0.250 108 N C 0.169 175.772 175.510 0.154 0.000 1.236 108 N CA 0.147 53.236 53.050 0.064 0.000 0.879 108 N CB -0.020 38.523 38.487 0.094 0.000 1.088 108 N HN 0.504 nan 8.380 nan 0.000 0.450 109 A N 1.222 124.126 122.820 0.140 0.000 2.388 109 A HA 0.179 4.499 4.320 -0.000 0.000 0.257 109 A C 0.535 178.141 177.584 0.038 0.000 1.095 109 A CA -0.293 51.735 52.037 -0.015 0.000 0.791 109 A CB 0.383 19.249 19.000 -0.224 0.000 1.029 109 A HN 0.629 nan 8.150 nan 0.000 0.489 110 D N -0.079 120.300 120.400 -0.035 0.000 2.422 110 D HA 0.251 4.891 4.640 -0.000 0.000 0.218 110 D C -0.221 176.205 176.300 0.211 0.000 1.047 110 D CA 1.261 55.322 54.000 0.101 0.000 0.885 110 D CB 0.312 41.206 40.800 0.158 0.000 1.035 110 D HN 0.573 nan 8.370 nan 0.000 0.502 111 F N -1.029 118.897 119.950 -0.040 0.000 2.807 111 F HA 0.474 5.001 4.527 -0.000 0.000 0.316 111 F C -2.076 173.673 175.800 -0.084 0.000 1.162 111 F CA -1.403 56.570 58.000 -0.045 0.000 0.910 111 F CB 0.776 39.759 39.000 -0.027 0.000 1.314 111 F HN -0.397 nan 8.300 nan 0.000 0.454 112 L N 2.222 123.520 121.223 0.124 0.000 2.334 112 L HA 0.745 5.085 4.340 -0.000 0.000 0.273 112 L C -1.320 175.634 176.870 0.139 0.000 1.013 112 L CA -1.160 53.673 54.840 -0.012 0.000 0.816 112 L CB 1.789 43.815 42.059 -0.055 0.000 1.278 112 L HN 0.586 nan 8.230 nan 0.000 0.431 113 L N 2.063 123.309 121.223 0.038 0.000 2.408 113 L HA 0.501 4.841 4.340 -0.000 0.000 0.268 113 L C -0.373 176.500 176.870 0.005 0.000 0.986 113 L CA -0.440 54.447 54.840 0.078 0.000 0.820 113 L CB 1.917 44.038 42.059 0.103 0.000 1.303 113 L HN 0.450 nan 8.230 nan 0.000 0.411 114 R N 2.162 122.673 120.500 0.018 0.000 2.267 114 R HA 0.574 4.914 4.340 -0.000 0.000 0.319 114 R C -1.194 175.101 176.300 -0.008 0.000 1.067 114 R CA -0.313 55.786 56.100 -0.002 0.000 0.936 114 R CB 0.697 31.008 30.300 0.018 0.000 1.006 114 R HN 0.444 nan 8.270 nan 0.000 0.452 115 V N 4.138 124.037 119.914 -0.025 0.000 2.583 115 V HA 0.230 4.350 4.120 -0.000 0.000 0.287 115 V C -0.184 175.900 176.094 -0.016 0.000 1.051 115 V CA -0.015 62.269 62.300 -0.027 0.000 1.010 115 V CB 1.567 33.364 31.823 -0.044 0.000 0.988 115 V HN 0.851 nan 8.190 nan 0.000 0.478 116 S N 3.067 118.759 115.700 -0.013 0.000 2.552 116 S HA 0.836 5.306 4.470 -0.000 0.000 0.314 116 S C 0.258 174.857 174.600 -0.001 0.000 1.099 116 S CA 0.088 58.288 58.200 0.001 0.000 1.070 116 S CB 1.329 64.536 63.200 0.011 0.000 0.998 116 S HN 1.581 nan 8.310 nan 0.000 0.474 117 G N 2.455 111.263 108.800 0.014 0.000 2.612 117 G HA2 -0.058 3.901 3.960 -0.000 0.000 0.686 117 G HA3 -0.058 3.901 3.960 -0.000 0.000 0.686 117 G C -0.295 174.602 174.900 -0.005 0.000 1.274 117 G CA -0.820 44.299 45.100 0.032 0.000 0.849 117 G HN 0.494 nan 8.290 nan 0.000 0.595 118 M N 0.928 120.545 119.600 0.029 0.000 2.560 118 M HA 0.303 4.783 4.480 -0.000 0.000 0.297 118 M C 2.184 178.377 176.300 -0.178 0.000 1.201 118 M CA 0.591 55.891 55.300 -0.001 0.000 0.973 118 M CB -0.119 32.550 32.600 0.115 0.000 1.401 118 M HN 1.133 nan 8.290 nan 0.000 0.497 119 A N 0.711 123.199 122.820 -0.553 0.000 2.076 119 A HA -0.070 4.250 4.320 -0.000 0.000 0.220 119 A C 1.699 179.019 177.584 -0.441 0.000 1.160 119 A CA 1.325 52.745 52.037 -1.028 0.000 0.653 119 A CB -0.136 18.234 19.000 -1.050 0.000 0.801 119 A HN 0.431 nan 8.150 nan 0.000 0.455 120 M N -0.511 118.942 119.600 -0.244 0.000 2.589 120 M HA 0.109 4.589 4.480 -0.000 0.000 0.344 120 M C 1.287 177.540 176.300 -0.079 0.000 1.168 120 M CA 0.266 55.484 55.300 -0.137 0.000 0.956 120 M CB -0.140 32.392 32.600 -0.114 0.000 1.370 120 M HN 0.669 nan 8.290 nan 0.000 0.518 121 K N 0.129 120.491 120.400 -0.062 0.000 2.103 121 K HA -0.175 4.145 4.320 -0.000 0.000 0.207 121 K C 0.750 177.343 176.600 -0.011 0.000 1.048 121 K CA 1.874 58.148 56.287 -0.022 0.000 0.930 121 K CB -0.167 32.338 32.500 0.009 0.000 0.716 121 K HN 0.046 nan 8.250 nan 0.000 0.444 122 D N 1.353 121.749 120.400 -0.008 0.000 2.309 122 D HA -0.110 4.530 4.640 -0.000 0.000 0.212 122 D C 1.569 177.864 176.300 -0.007 0.000 0.968 122 D CA 1.284 55.283 54.000 -0.001 0.000 0.882 122 D CB -0.033 40.771 40.800 0.006 0.000 0.918 122 D HN 0.672 nan 8.370 nan 0.000 0.503 123 I N -4.733 115.827 120.570 -0.017 0.000 3.877 123 I HA 0.440 4.610 4.170 -0.000 0.000 0.332 123 I C 1.014 177.121 176.117 -0.018 0.000 1.525 123 I CA -0.134 61.156 61.300 -0.016 0.000 1.146 123 I CB 0.368 38.357 38.000 -0.019 0.000 1.137 123 I HN -0.079 nan 8.210 nan 0.000 0.424 124 G N 2.140 110.930 108.800 -0.016 0.000 2.143 124 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.249 124 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.249 124 G C -0.004 174.882 174.900 -0.024 0.000 0.981 124 G CA 0.093 45.184 45.100 -0.016 0.000 0.665 124 G HN 0.507 nan 8.290 nan 0.000 0.528 125 I N 1.975 122.524 120.570 -0.034 0.000 2.297 125 I HA 0.406 4.576 4.170 -0.000 0.000 0.291 125 I C 0.499 176.590 176.117 -0.042 0.000 1.033 125 I CA -0.548 60.726 61.300 -0.044 0.000 1.253 125 I CB 0.827 38.792 38.000 -0.058 0.000 1.396 125 I HN -0.005 nan 8.210 nan 0.000 0.476 126 M N 3.722 123.302 119.600 -0.033 0.000 2.654 126 M HA 0.325 4.805 4.480 -0.000 0.000 0.310 126 M C -0.344 175.942 176.300 -0.023 0.000 1.211 126 M CA -0.922 54.364 55.300 -0.023 0.000 0.947 126 M CB 1.009 33.601 32.600 -0.013 0.000 1.647 126 M HN 0.358 nan 8.290 nan 0.000 0.481 127 D N 0.286 120.680 120.400 -0.011 0.000 2.493 127 D HA 0.354 4.994 4.640 -0.000 0.000 0.240 127 D C 1.213 177.509 176.300 -0.007 0.000 1.142 127 D CA 2.158 56.155 54.000 -0.005 0.000 0.872 127 D CB 0.506 41.313 40.800 0.011 0.000 1.173 127 D HN 0.817 nan 8.370 nan 0.000 0.467 128 G N 3.070 111.864 108.800 -0.010 0.000 2.217 128 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.246 128 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.246 128 G C 0.208 175.092 174.900 -0.027 0.000 0.990 128 G CA 0.162 45.256 45.100 -0.010 0.000 0.627 128 G HN 0.643 nan 8.290 nan 0.000 0.522 129 D N 0.335 120.713 120.400 -0.036 0.000 2.378 129 D HA 0.444 5.083 4.640 -0.000 0.000 0.238 129 D C 0.952 177.206 176.300 -0.076 0.000 1.180 129 D CA 0.162 54.129 54.000 -0.055 0.000 0.895 129 D CB 0.601 41.368 40.800 -0.055 0.000 1.192 129 D HN 0.299 nan 8.370 nan 0.000 0.438 130 L N 1.956 123.112 121.223 -0.111 0.000 2.265 130 L HA 0.275 4.615 4.340 -0.000 0.000 0.289 130 L C -0.256 176.519 176.870 -0.159 0.000 1.033 130 L CA -0.915 53.836 54.840 -0.148 0.000 0.814 130 L CB 1.002 42.914 42.059 -0.244 0.000 1.203 130 L HN 0.110 nan 8.230 nan 0.000 0.423 131 L N 4.177 125.309 121.223 -0.151 0.000 2.260 131 L HA 0.547 4.887 4.340 -0.000 0.000 0.289 131 L C 0.349 177.048 176.870 -0.285 0.000 1.057 131 L CA 0.055 54.782 54.840 -0.188 0.000 0.811 131 L CB 1.197 43.172 42.059 -0.141 0.000 1.184 131 L HN 0.655 nan 8.230 nan 0.000 0.429 132 A N 5.435 128.008 122.820 -0.411 0.000 2.362 132 A HA 0.628 4.948 4.320 -0.000 0.000 0.276 132 A C -0.648 176.618 177.584 -0.530 0.000 1.153 132 A CA -0.363 51.316 52.037 -0.597 0.000 0.813 132 A CB 0.316 18.642 19.000 -1.123 0.000 1.081 132 A HN 0.555 nan 8.150 nan 0.000 0.507 133 V N 2.789 122.322 119.914 -0.635 0.000 2.680 133 V HA 0.332 4.452 4.120 -0.000 0.000 0.309 133 V C -0.571 175.204 176.094 -0.532 0.000 1.052 133 V CA -0.587 61.325 62.300 -0.648 0.000 0.908 133 V CB 1.772 32.974 31.823 -1.035 0.000 1.001 133 V HN 1.003 nan 8.190 nan 0.000 0.431 134 H N 3.285 122.147 119.070 -0.347 0.000 2.504 134 H HA 0.415 4.971 4.556 -0.000 0.000 0.322 134 H C -0.112 175.160 175.328 -0.093 0.000 1.055 134 H CA -0.460 55.479 56.048 -0.180 0.000 1.231 134 H CB 1.054 30.757 29.762 -0.098 0.000 1.417 134 H HN 0.618 nan 8.280 nan 0.000 0.472 135 K N 4.488 124.639 120.400 -0.415 0.000 2.378 135 K HA 0.257 4.577 4.320 -0.000 0.000 0.288 135 K C -0.766 175.630 176.600 -0.340 0.000 1.057 135 K CA 0.299 56.464 56.287 -0.204 0.000 0.971 135 K CB 0.160 32.646 32.500 -0.023 0.000 0.975 135 K HN 0.765 nan 8.250 nan 0.000 0.475 136 T N 1.973 116.445 114.554 -0.137 0.000 2.775 136 T HA 0.120 4.470 4.350 -0.000 0.000 0.320 136 T C -0.547 174.147 174.700 -0.010 0.000 1.597 136 T CA -0.604 61.459 62.100 -0.062 0.000 1.022 136 T CB 1.421 70.303 68.868 0.023 0.000 1.485 136 T HN 0.554 nan 8.240 nan 0.000 0.494 137 Q N 0.384 120.189 119.800 0.008 0.000 2.350 137 Q HA 0.194 4.534 4.340 -0.000 0.000 0.225 137 Q C -0.487 175.534 176.000 0.035 0.000 0.878 137 Q CA 0.324 56.136 55.803 0.016 0.000 0.935 137 Q CB 0.534 29.281 28.738 0.015 0.000 1.099 137 Q HN 0.616 nan 8.270 nan 0.000 0.527 138 D N 2.345 122.769 120.400 0.040 0.000 2.517 138 D HA 0.126 4.766 4.640 -0.000 0.000 0.220 138 D C 0.368 176.697 176.300 0.048 0.000 1.158 138 D CA 0.121 54.148 54.000 0.045 0.000 0.992 138 D CB 0.480 41.306 40.800 0.045 0.000 1.058 138 D HN -0.040 nan 8.370 nan 0.000 0.516 139 V N -0.288 119.655 119.914 0.048 0.000 3.166 139 V HA 0.798 4.918 4.120 -0.000 0.000 0.317 139 V C -0.054 176.065 176.094 0.042 0.000 1.136 139 V CA -1.169 61.158 62.300 0.045 0.000 1.035 139 V CB 2.467 34.320 31.823 0.049 0.000 1.110 139 V HN 0.410 nan 8.190 nan 0.000 0.450 140 R N -0.381 120.140 120.500 0.035 0.000 2.817 140 R HA 0.501 4.840 4.340 -0.000 0.000 0.268 140 R C -0.839 175.477 176.300 0.026 0.000 1.027 140 R CA -0.847 55.270 56.100 0.029 0.000 0.928 140 R CB 1.166 31.479 30.300 0.021 0.000 1.228 140 R HN 0.746 nan 8.270 nan 0.000 0.469 141 N N -0.427 118.285 118.700 0.020 0.000 2.356 141 N HA 0.134 4.874 4.740 -0.000 0.000 0.252 141 N C 0.601 176.118 175.510 0.012 0.000 1.241 141 N CA 1.452 54.511 53.050 0.015 0.000 0.861 141 N CB 0.541 39.033 38.487 0.009 0.000 1.075 141 N HN 0.890 nan 8.380 nan 0.000 0.461 142 G N 0.947 109.754 108.800 0.012 0.000 2.258 142 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.233 142 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.233 142 G C 0.026 174.929 174.900 0.006 0.000 1.006 142 G CA -0.321 44.783 45.100 0.007 0.000 0.620 142 G HN 0.584 nan 8.290 nan 0.000 0.511 143 Q N 0.223 120.030 119.800 0.010 0.000 2.306 143 Q HA 0.546 4.886 4.340 -0.000 0.000 0.241 143 Q C 0.042 176.045 176.000 0.005 0.000 0.948 143 Q CA -0.406 55.401 55.803 0.007 0.000 0.886 143 Q CB 2.206 30.951 28.738 0.012 0.000 1.227 143 Q HN 0.170 nan 8.270 nan 0.000 0.457 144 V N 3.125 123.035 119.914 -0.006 0.000 2.432 144 V HA 0.222 4.342 4.120 -0.000 0.000 0.271 144 V C 0.134 176.219 176.094 -0.015 0.000 1.046 144 V CA -0.252 62.039 62.300 -0.015 0.000 0.945 144 V CB 0.709 32.514 31.823 -0.030 0.000 0.992 144 V HN 0.568 nan 8.190 nan 0.000 0.471 145 V N 3.844 123.755 119.914 -0.005 0.000 3.046 145 V HA 0.754 4.874 4.120 -0.000 0.000 0.316 145 V C -0.492 175.591 176.094 -0.017 0.000 1.104 145 V CA -0.842 61.454 62.300 -0.006 0.000 1.006 145 V CB 2.285 34.120 31.823 0.022 0.000 1.058 145 V HN 0.363 nan 8.190 nan 0.000 0.440 146 V N 2.311 122.209 119.914 -0.027 0.000 2.328 146 V HA 0.836 4.956 4.120 -0.000 0.000 0.278 146 V C 0.503 176.562 176.094 -0.059 0.000 1.021 146 V CA 0.382 62.666 62.300 -0.027 0.000 0.838 146 V CB 0.661 32.484 31.823 -0.001 0.000 0.999 146 V HN 1.392 nan 8.190 nan 0.000 0.447 147 A N 5.446 128.217 122.820 -0.081 0.000 2.380 147 A HA 0.879 5.199 4.320 -0.000 0.000 0.315 147 A C -0.369 177.105 177.584 -0.183 0.000 1.101 147 A CA -0.896 51.017 52.037 -0.207 0.000 0.771 147 A CB 1.500 20.371 19.000 -0.215 0.000 1.287 147 A HN 0.766 nan 8.150 nan 0.000 0.436 148 R N 2.334 122.664 120.500 -0.283 0.000 2.310 148 R HA 0.606 4.946 4.340 -0.000 0.000 0.324 148 R C -1.710 174.502 176.300 -0.146 0.000 0.955 148 R CA -0.361 55.639 56.100 -0.165 0.000 0.830 148 R CB 0.453 30.669 30.300 -0.139 0.000 1.154 148 R HN 0.669 nan 8.270 nan 0.000 0.458 149 I N 5.093 125.652 120.570 -0.019 0.000 2.359 149 I HA 0.159 4.329 4.170 -0.000 0.000 0.284 149 I C -0.400 175.746 176.117 0.049 0.000 1.018 149 I CA -0.569 60.779 61.300 0.080 0.000 1.173 149 I CB 1.601 39.687 38.000 0.143 0.000 1.326 149 I HN 0.759 nan 8.210 nan 0.000 0.462 150 D N 4.598 125.025 120.400 0.045 0.000 2.699 150 D HA -0.199 4.441 4.640 -0.000 0.000 0.239 150 D C -0.183 176.124 176.300 0.012 0.000 1.136 150 D CA 0.960 54.978 54.000 0.030 0.000 0.668 150 D CB -0.803 40.019 40.800 0.036 0.000 1.060 150 D HN 0.773 nan 8.370 nan 0.000 0.429 151 D N -0.522 119.875 120.400 -0.004 0.000 2.800 151 D HA -0.211 4.429 4.640 -0.000 0.000 0.232 151 D C -0.047 176.247 176.300 -0.010 0.000 1.137 151 D CA 1.698 55.690 54.000 -0.013 0.000 0.718 151 D CB -0.864 39.930 40.800 -0.010 0.000 1.084 151 D HN 0.847 nan 8.370 nan 0.000 0.432 152 E N -1.775 118.420 120.200 -0.008 0.000 2.265 152 E HA 0.499 4.849 4.350 -0.000 0.000 0.262 152 E C -0.683 175.911 176.600 -0.010 0.000 0.889 152 E CA -1.057 55.341 56.400 -0.003 0.000 0.789 152 E CB 1.673 31.380 29.700 0.012 0.000 1.221 152 E HN -0.067 nan 8.360 nan 0.000 0.414 153 V N 3.245 123.150 119.914 -0.015 0.000 2.470 153 V HA 0.289 4.409 4.120 -0.000 0.000 0.276 153 V C 0.276 176.364 176.094 -0.009 0.000 1.040 153 V CA 0.198 62.487 62.300 -0.019 0.000 1.008 153 V CB 1.035 32.850 31.823 -0.012 0.000 0.990 153 V HN 0.849 nan 8.190 nan 0.000 0.477 154 T N 4.204 118.750 114.554 -0.013 0.000 2.901 154 T HA 0.696 5.046 4.350 -0.000 0.000 0.293 154 T C -1.149 173.540 174.700 -0.018 0.000 1.084 154 T CA -0.416 61.678 62.100 -0.010 0.000 1.008 154 T CB 1.865 70.737 68.868 0.006 0.000 1.170 154 T HN 0.319 nan 8.240 nan 0.000 0.509 155 V N 4.808 124.704 119.914 -0.031 0.000 2.407 155 V HA 0.701 4.821 4.120 -0.000 0.000 0.291 155 V C -0.493 175.573 176.094 -0.047 0.000 1.018 155 V CA -0.707 61.569 62.300 -0.039 0.000 0.842 155 V CB 1.505 33.296 31.823 -0.054 0.000 0.996 155 V HN 0.754 nan 8.190 nan 0.000 0.426 156 K N 2.740 123.125 120.400 -0.024 0.000 2.548 156 K HA 0.511 4.831 4.320 -0.000 0.000 0.282 156 K C -0.899 175.699 176.600 -0.004 0.000 1.006 156 K CA -1.042 55.231 56.287 -0.023 0.000 0.892 156 K CB 2.701 35.201 32.500 -0.000 0.000 1.499 156 K HN 0.602 nan 8.250 nan 0.000 0.433 157 R N 1.389 121.886 120.500 -0.005 0.000 2.308 157 R HA 0.275 4.615 4.340 -0.000 0.000 0.305 157 R C -0.437 175.877 176.300 0.022 0.000 1.053 157 R CA -0.549 55.553 56.100 0.005 0.000 0.957 157 R CB 0.417 30.715 30.300 -0.002 0.000 1.022 157 R HN 0.480 nan 8.270 nan 0.000 0.461 158 L N 3.724 124.967 121.223 0.033 0.000 2.371 158 L HA 0.326 4.666 4.340 -0.000 0.000 0.272 158 L C -0.776 176.109 176.870 0.025 0.000 1.124 158 L CA 0.501 55.369 54.840 0.046 0.000 0.816 158 L CB 0.786 42.887 42.059 0.069 0.000 1.129 158 L HN 0.692 nan 8.230 nan 0.000 0.448 159 K N 4.646 125.054 120.400 0.013 0.000 2.761 159 K HA 0.306 4.626 4.320 -0.000 0.000 0.257 159 K C -1.340 175.247 176.600 -0.022 0.000 1.053 159 K CA -0.541 55.745 56.287 -0.002 0.000 1.035 159 K CB 0.642 33.141 32.500 -0.003 0.000 1.267 159 K HN 0.647 nan 8.250 nan 0.000 0.505 160 K N 2.753 123.140 120.400 -0.021 0.000 2.123 160 K HA 0.344 4.664 4.320 -0.000 0.000 0.259 160 K C -1.043 175.537 176.600 -0.034 0.000 0.960 160 K CA -0.450 55.811 56.287 -0.044 0.000 0.872 160 K CB 1.380 33.858 32.500 -0.038 0.000 1.079 160 K HN 0.542 nan 8.250 nan 0.000 0.440 161 Q N 2.443 122.216 119.800 -0.045 0.000 2.650 161 Q HA 0.222 4.562 4.340 -0.000 0.000 0.239 161 Q C -0.122 175.856 176.000 -0.037 0.000 0.893 161 Q CA -0.149 55.635 55.803 -0.032 0.000 0.755 161 Q CB 1.766 30.487 28.738 -0.027 0.000 1.349 161 Q HN 1.057 nan 8.270 nan 0.000 0.461 162 G N 3.038 111.820 108.800 -0.030 0.000 2.602 162 G HA2 -0.391 3.569 3.960 -0.000 0.000 0.310 162 G HA3 -0.391 3.569 3.960 -0.000 0.000 0.310 162 G C 0.514 175.389 174.900 -0.043 0.000 1.183 162 G CA 0.529 45.612 45.100 -0.028 0.000 0.979 162 G HN 0.614 nan 8.290 nan 0.000 0.545 163 N N 1.550 120.222 118.700 -0.045 0.000 2.336 163 N HA 0.044 4.784 4.740 -0.000 0.000 0.189 163 N C 0.758 176.216 175.510 -0.088 0.000 1.113 163 N CA 0.641 53.656 53.050 -0.059 0.000 0.858 163 N CB 0.484 38.947 38.487 -0.041 0.000 0.970 163 N HN 0.592 nan 8.380 nan 0.000 0.471 164 K N 1.607 121.958 120.400 -0.083 0.000 2.234 164 K HA 0.312 4.632 4.320 -0.000 0.000 0.277 164 K C -1.070 175.452 176.600 -0.130 0.000 1.038 164 K CA -0.200 56.030 56.287 -0.094 0.000 0.888 164 K CB 1.027 33.490 32.500 -0.061 0.000 1.091 164 K HN -0.298 nan 8.250 nan 0.000 0.467 165 V N 4.763 124.563 119.914 -0.189 0.000 2.409 165 V HA 0.251 4.371 4.120 -0.000 0.000 0.291 165 V C -0.599 175.408 176.094 -0.146 0.000 1.020 165 V CA -0.758 61.399 62.300 -0.238 0.000 0.848 165 V CB 1.454 32.947 31.823 -0.550 0.000 0.990 165 V HN 0.810 nan 8.190 nan 0.000 0.430 166 E N 5.040 125.192 120.200 -0.081 0.000 2.151 166 E HA 0.473 4.822 4.350 -0.000 0.000 0.275 166 E C -1.327 175.270 176.600 -0.005 0.000 0.936 166 E CA -0.790 55.590 56.400 -0.034 0.000 0.777 166 E CB 1.904 31.591 29.700 -0.020 0.000 1.108 166 E HN 0.318 nan 8.360 nan 0.000 0.401 167 L N 4.894 126.128 121.223 0.018 0.000 2.277 167 L HA 0.399 4.739 4.340 -0.000 0.000 0.284 167 L C -0.424 176.464 176.870 0.029 0.000 1.028 167 L CA -0.290 54.576 54.840 0.043 0.000 0.835 167 L CB 0.303 42.409 42.059 0.078 0.000 1.215 167 L HN 0.468 nan 8.230 nan 0.000 0.425 168 L N 6.246 127.480 121.223 0.019 0.000 2.312 168 L HA 0.560 4.900 4.340 -0.000 0.000 0.281 168 L C -1.954 174.912 176.870 -0.006 0.000 1.070 168 L CA -1.533 53.315 54.840 0.013 0.000 0.805 168 L CB 1.565 43.631 42.059 0.011 0.000 1.174 168 L HN 0.354 nan 8.230 nan 0.000 0.434 169 P HA 0.221 nan 4.420 nan 0.000 0.284 169 P C -1.022 176.257 177.300 -0.036 0.000 1.287 169 P CA -0.504 62.558 63.100 -0.064 0.000 0.824 169 P CB 1.462 33.120 31.700 -0.070 0.000 1.180 170 E N 1.098 121.260 120.200 -0.064 0.000 3.406 170 E HA 0.283 4.633 4.350 -0.000 0.000 0.210 170 E C -0.651 175.942 176.600 -0.012 0.000 1.167 170 E CA -0.124 56.260 56.400 -0.027 0.000 1.132 170 E CB -0.254 29.426 29.700 -0.034 0.000 1.309 170 E HN 0.365 nan 8.360 nan 0.000 0.424 171 N N 0.507 119.231 118.700 0.040 0.000 3.063 171 N HA -0.059 4.681 4.740 -0.000 0.000 0.242 171 N C 0.416 176.030 175.510 0.174 0.000 1.146 171 N CA 0.052 53.177 53.050 0.125 0.000 0.974 171 N CB 1.109 39.719 38.487 0.206 0.000 1.584 171 N HN 0.009 nan 8.380 nan 0.000 0.636 172 S N 1.767 117.535 115.700 0.114 0.000 2.537 172 S HA -0.050 4.419 4.470 -0.000 0.000 0.240 172 S C 0.915 175.567 174.600 0.085 0.000 0.981 172 S CA 0.784 59.036 58.200 0.087 0.000 0.948 172 S CB -0.022 63.208 63.200 0.051 0.000 0.759 172 S HN 0.661 nan 8.310 nan 0.000 0.531 173 E N -0.296 119.972 120.200 0.114 0.000 2.442 173 E HA 0.216 4.566 4.350 -0.000 0.000 0.195 173 E C -0.641 175.902 176.600 -0.095 0.000 1.030 173 E CA 0.014 56.411 56.400 -0.006 0.000 0.869 173 E CB 0.156 29.814 29.700 -0.069 0.000 0.857 173 E HN 0.558 nan 8.360 nan 0.000 0.505 174 F N 1.184 121.136 119.950 0.004 0.000 2.425 174 F HA 0.290 4.817 4.527 -0.000 0.000 0.331 174 F C 0.555 176.358 175.800 0.005 0.000 1.085 174 F CA -0.832 57.171 58.000 0.005 0.000 1.028 174 F CB 1.157 40.161 39.000 0.007 0.000 1.177 174 F HN -0.419 nan 8.300 nan 0.000 0.487 175 K N 3.574 124.085 120.400 0.185 0.000 2.144 175 K HA 0.349 4.669 4.320 -0.000 0.000 0.270 175 K C -2.364 174.308 176.600 0.121 0.000 1.005 175 K CA -1.637 54.717 56.287 0.111 0.000 0.932 175 K CB 0.493 33.031 32.500 0.062 0.000 1.021 175 K HN 0.295 nan 8.250 nan 0.000 0.462 176 P HA 0.178 nan 4.420 nan 0.000 0.274 176 P C -0.692 176.639 177.300 0.052 0.000 1.237 176 P CA -0.126 63.009 63.100 0.059 0.000 0.793 176 P CB 0.742 32.465 31.700 0.038 0.000 0.977 177 I N 1.076 121.674 120.570 0.046 0.000 2.378 177 I HA 0.243 4.413 4.170 -0.000 0.000 0.291 177 I C -0.098 176.031 176.117 0.020 0.000 0.992 177 I CA -1.089 60.236 61.300 0.042 0.000 1.154 177 I CB 1.948 39.982 38.000 0.057 0.000 1.315 177 I HN -0.016 nan 8.210 nan 0.000 0.448 178 V N 7.317 127.236 119.914 0.007 0.000 2.394 178 V HA 0.416 4.536 4.120 -0.000 0.000 0.282 178 V C -0.016 176.060 176.094 -0.029 0.000 1.031 178 V CA -0.608 61.681 62.300 -0.019 0.000 0.881 178 V CB 1.859 33.672 31.823 -0.017 0.000 0.982 178 V HN 0.397 nan 8.190 nan 0.000 0.451 179 V N 3.555 123.423 119.914 -0.076 0.000 2.540 179 V HA 0.457 4.577 4.120 -0.000 0.000 0.302 179 V C -0.450 175.568 176.094 -0.126 0.000 1.035 179 V CA -0.638 61.605 62.300 -0.095 0.000 0.873 179 V CB 2.053 33.780 31.823 -0.159 0.000 0.992 179 V HN 0.880 nan 8.190 nan 0.000 0.428 180 D N 3.433 123.786 120.400 -0.078 0.000 2.329 180 D HA 0.342 4.981 4.640 -0.000 0.000 0.232 180 D C 0.837 177.097 176.300 -0.066 0.000 1.088 180 D CA -0.328 53.630 54.000 -0.071 0.000 0.835 180 D CB 1.965 42.743 40.800 -0.038 0.000 1.078 180 D HN 0.440 nan 8.370 nan 0.000 0.495 181 L N 3.499 124.669 121.223 -0.088 0.000 2.275 181 L HA -0.095 4.245 4.340 -0.000 0.000 0.215 181 L C 2.330 179.194 176.870 -0.010 0.000 1.119 181 L CA 0.778 55.587 54.840 -0.053 0.000 0.790 181 L CB -0.028 41.991 42.059 -0.067 0.000 0.919 181 L HN 0.287 nan 8.230 nan 0.000 0.443 182 R N -0.776 119.715 120.500 -0.014 0.000 2.148 182 R HA -0.093 4.247 4.340 -0.000 0.000 0.223 182 R C 2.072 178.375 176.300 0.004 0.000 1.088 182 R CA 0.783 56.882 56.100 -0.003 0.000 0.985 182 R CB -0.038 30.258 30.300 -0.007 0.000 0.880 182 R HN 0.387 nan 8.270 nan 0.000 0.451 183 Q N -0.105 119.697 119.800 0.003 0.000 2.394 183 Q HA 0.130 4.469 4.340 -0.000 0.000 0.218 183 Q C 0.226 176.239 176.000 0.021 0.000 0.907 183 Q CA 0.706 56.515 55.803 0.010 0.000 0.919 183 Q CB 0.820 29.561 28.738 0.005 0.000 1.051 183 Q HN 0.371 nan 8.270 nan 0.000 0.538 184 Q N 0.017 119.835 119.800 0.030 0.000 2.351 184 Q HA 0.388 4.727 4.340 -0.000 0.000 0.273 184 Q C -0.858 175.194 176.000 0.086 0.000 1.077 184 Q CA -0.397 55.438 55.803 0.054 0.000 0.843 184 Q CB 2.282 31.057 28.738 0.062 0.000 1.367 184 Q HN -0.092 nan 8.270 nan 0.000 0.449 185 S N 1.182 116.936 115.700 0.090 0.000 2.548 185 S HA 0.510 4.980 4.470 -0.000 0.000 0.277 185 S C -1.344 173.367 174.600 0.184 0.000 1.315 185 S CA -0.255 58.007 58.200 0.102 0.000 1.050 185 S CB 0.132 63.365 63.200 0.056 0.000 0.918 185 S HN 0.465 nan 8.310 nan 0.000 0.497 186 F N 3.323 123.275 119.950 0.003 0.000 2.605 186 F HA 0.508 5.035 4.527 -0.000 0.000 0.320 186 F C -0.895 174.908 175.800 0.004 0.000 1.159 186 F CA -0.153 57.849 58.000 0.004 0.000 0.999 186 F CB 1.744 40.747 39.000 0.004 0.000 1.258 186 F HN 0.510 nan 8.300 nan 0.000 0.464 187 T N 7.104 121.293 114.554 -0.609 0.000 2.952 187 T HA 0.491 4.841 4.350 -0.000 0.000 0.305 187 T C -0.944 173.410 174.700 -0.576 0.000 1.064 187 T CA -0.544 61.302 62.100 -0.424 0.000 1.008 187 T CB 1.673 70.426 68.868 -0.193 0.000 1.078 187 T HN 0.345 nan 8.240 nan 0.000 0.459 188 I N 3.560 123.917 120.570 -0.355 0.000 2.352 188 I HA 0.214 4.384 4.170 -0.000 0.000 0.290 188 I C 1.343 177.383 176.117 -0.128 0.000 1.036 188 I CA -0.102 61.060 61.300 -0.230 0.000 1.336 188 I CB 1.243 39.201 38.000 -0.070 0.000 1.407 188 I HN 0.737 nan 8.210 nan 0.000 0.497 189 E N 4.298 124.440 120.200 -0.096 0.000 2.140 189 E HA 0.199 4.549 4.350 -0.000 0.000 0.191 189 E C 0.944 177.567 176.600 0.039 0.000 0.973 189 E CA 0.336 56.725 56.400 -0.017 0.000 0.829 189 E CB 0.707 30.419 29.700 0.021 0.000 0.781 189 E HN 0.841 nan 8.360 nan 0.000 0.466 190 G N 0.326 109.135 108.800 0.014 0.000 2.430 190 G HA2 0.389 4.349 3.960 -0.000 0.000 0.300 190 G HA3 0.389 4.349 3.960 -0.000 0.000 0.300 190 G C -2.075 172.811 174.900 -0.023 0.000 1.330 190 G CA -0.789 44.307 45.100 -0.006 0.000 0.813 190 G HN 0.029 nan 8.290 nan 0.000 0.487 191 L N 0.902 122.112 121.223 -0.022 0.000 2.307 191 L HA 0.859 5.199 4.340 -0.000 0.000 0.284 191 L C 0.647 177.478 176.870 -0.066 0.000 1.023 191 L CA -0.552 54.281 54.840 -0.012 0.000 0.810 191 L CB 1.276 43.362 42.059 0.045 0.000 1.231 191 L HN 1.152 nan 8.230 nan 0.000 0.423 192 A N 4.203 126.977 122.820 -0.077 0.000 2.454 192 A HA 0.477 4.796 4.320 -0.000 0.000 0.260 192 A C 0.661 178.185 177.584 -0.100 0.000 1.106 192 A CA 0.239 52.205 52.037 -0.118 0.000 0.780 192 A CB 0.215 19.158 19.000 -0.096 0.000 1.044 192 A HN 1.380 nan 8.150 nan 0.000 0.498 193 V N 0.268 120.092 119.914 -0.149 0.000 3.398 193 V HA 0.668 4.787 4.120 -0.000 0.000 0.298 193 V C 0.540 176.598 176.094 -0.060 0.000 1.496 193 V CA 0.524 62.772 62.300 -0.086 0.000 1.044 193 V CB -0.516 31.269 31.823 -0.063 0.000 0.880 193 V HN 1.717 nan 8.190 nan 0.000 0.443 194 G N -0.719 107.971 108.800 -0.183 0.000 2.322 194 G HA2 0.546 4.506 3.960 -0.000 0.000 0.295 194 G HA3 0.546 4.506 3.960 -0.000 0.000 0.295 194 G C -1.977 172.814 174.900 -0.181 0.000 1.369 194 G CA 0.047 45.083 45.100 -0.107 0.000 0.821 194 G HN 0.509 nan 8.290 nan 0.000 0.536 195 V N 0.086 119.974 119.914 -0.043 0.000 2.888 195 V HA 0.664 4.784 4.120 -0.000 0.000 0.309 195 V C -0.731 175.361 176.094 -0.004 0.000 1.114 195 V CA -0.590 61.671 62.300 -0.064 0.000 0.940 195 V CB 2.031 33.829 31.823 -0.042 0.000 1.021 195 V HN 0.725 nan 8.190 nan 0.000 0.426 196 I N 3.767 124.301 120.570 -0.059 0.000 2.447 196 I HA 0.574 4.744 4.170 -0.000 0.000 0.287 196 I C -0.326 175.746 176.117 -0.075 0.000 1.023 196 I CA -0.473 60.798 61.300 -0.048 0.000 1.083 196 I CB 1.885 39.830 38.000 -0.091 0.000 1.245 196 I HN 0.513 nan 8.210 nan 0.000 0.434 197 R N 5.960 126.434 120.500 -0.045 0.000 2.360 197 R HA 0.384 4.724 4.340 -0.000 0.000 0.318 197 R C -0.316 175.966 176.300 -0.030 0.000 0.950 197 R CA -0.346 55.730 56.100 -0.040 0.000 0.837 197 R CB 0.723 31.009 30.300 -0.024 0.000 1.165 197 R HN 0.757 nan 8.270 nan 0.000 0.458 198 N N 3.258 121.939 118.700 -0.032 0.000 2.299 198 N HA 0.128 4.868 4.740 -0.000 0.000 0.246 198 N C 0.187 175.699 175.510 0.004 0.000 1.254 198 N CA 0.267 53.311 53.050 -0.010 0.000 0.879 198 N CB 1.086 39.569 38.487 -0.007 0.000 1.214 198 N HN 0.805 nan 8.380 nan 0.000 0.510 199 G N 0.000 108.800 108.800 -0.001 0.000 5.446 199 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 199 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 199 G CA 0.000 45.104 45.100 0.007 0.000 0.502 199 G HN 0.000 nan 8.290 nan 0.000 0.925