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 1i8u_1_A DATA FIRST_RESID 0 DATA SEQUENCE MVATAKYGTP VIDGEIDEIW NTTEEIETKA VAMGSLDKNA TAKVRVLWDE DATA SEQUENCE NYLYVLAIVK DPVLNKDNSN PWEQDSVEIF IDENNHKTGY YEDDDAQFRV DATA SEQUENCE NYMNEQTFGT GGSPARFKTA VKLIEGGYIV EAAIKWKTIK PTPNTVIGFN DATA SEQUENCE IQVNDANEKG QRVGIISWSD PTNNSWRDPS KFGNLRLIK 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.295 176.300 -0.009 0.000 1.140 0 M CA 0.000 55.176 55.300 -0.207 0.000 0.988 0 M CB 0.000 32.203 32.600 -0.661 0.000 1.302 1 V N 0.604 120.636 119.914 0.197 0.000 2.656 1 V HA 1.097 5.216 4.120 -0.001 0.000 0.307 1 V C -0.137 176.220 176.094 0.438 0.000 1.051 1 V CA -0.353 62.141 62.300 0.323 0.000 0.893 1 V CB 0.755 32.682 31.823 0.173 0.000 0.999 1 V HN 2.885 nan 8.190 nan 0.000 0.426 2 A N 3.250 126.304 122.820 0.391 0.000 2.564 2 A HA 1.049 5.369 4.320 -0.001 0.000 0.288 2 A C -0.132 177.488 177.584 0.060 0.000 1.164 2 A CA -0.168 51.975 52.037 0.177 0.000 0.712 2 A CB 2.007 20.962 19.000 -0.076 0.000 1.303 2 A HN 1.928 nan 8.150 nan 0.000 0.418 3 T N -2.234 112.325 114.554 0.008 0.000 2.906 3 T HA 0.832 5.181 4.350 -0.001 0.000 0.295 3 T C -0.577 174.129 174.700 0.010 0.000 1.061 3 T CA -0.086 62.024 62.100 0.017 0.000 1.000 3 T CB 1.757 70.659 68.868 0.058 0.000 1.103 3 T HN 2.130 nan 8.240 nan 0.000 0.486 4 A N 2.376 125.238 122.820 0.071 0.000 2.353 4 A HA 0.712 5.031 4.320 -0.001 0.000 0.299 4 A C -0.277 177.539 177.584 0.388 0.000 1.089 4 A CA -0.983 51.158 52.037 0.174 0.000 0.736 4 A CB 1.105 20.199 19.000 0.157 0.000 1.195 4 A HN 0.688 nan 8.150 nan 0.000 0.447 5 K N 1.177 121.743 120.400 0.276 0.000 2.202 5 K HA 0.159 4.479 4.320 -0.001 0.000 0.264 5 K C -0.546 176.087 176.600 0.054 0.000 1.010 5 K CA -0.160 56.269 56.287 0.235 0.000 0.940 5 K CB 0.849 33.402 32.500 0.089 0.000 0.983 5 K HN 0.732 nan 8.250 nan 0.000 0.475 6 Y N 0.249 120.393 120.300 -0.261 0.000 2.511 6 Y HA 0.293 4.843 4.550 -0.001 0.000 0.332 6 Y C 0.464 176.063 175.900 -0.502 0.000 1.177 6 Y CA 1.197 58.762 58.100 -0.892 0.000 1.422 6 Y CB 0.546 38.539 38.460 -0.779 0.000 1.271 6 Y HN 0.727 nan 8.280 nan 0.000 0.550 7 G N 2.728 110.781 108.800 -1.245 0.000 2.361 7 G HA2 0.344 4.303 3.960 -0.001 0.000 0.299 7 G HA3 0.344 4.303 3.960 -0.001 0.000 0.299 7 G C -1.677 172.743 174.900 -0.800 0.000 1.544 7 G CA -0.902 43.694 45.100 -0.841 0.000 0.860 7 G HN 0.575 nan 8.290 nan 0.000 0.610 8 T N 3.470 117.602 114.554 -0.705 0.000 2.991 8 T HA 0.627 4.976 4.350 -0.001 0.000 0.347 8 T C -2.119 172.116 174.700 -0.774 0.000 1.122 8 T CA -0.674 60.960 62.100 -0.778 0.000 1.062 8 T CB 1.804 70.407 68.868 -0.440 0.000 1.043 8 T HN 0.599 nan 8.240 nan 0.000 0.491 9 P HA 0.524 nan 4.420 nan 0.000 0.280 9 P C -0.771 176.244 177.300 -0.475 0.000 1.272 9 P CA -0.567 62.107 63.100 -0.710 0.000 0.819 9 P CB 1.106 32.281 31.700 -0.874 0.000 1.122 10 V N 2.056 121.822 119.914 -0.247 0.000 2.407 10 V HA 0.136 4.256 4.120 -0.001 0.000 0.278 10 V C 0.636 176.693 176.094 -0.062 0.000 1.037 10 V CA -0.705 61.505 62.300 -0.149 0.000 0.900 10 V CB 0.857 32.620 31.823 -0.099 0.000 0.983 10 V HN 0.346 nan 8.190 nan 0.000 0.459 11 I N 6.122 126.656 120.570 -0.060 0.000 2.347 11 I HA 0.270 4.440 4.170 -0.001 0.000 0.294 11 I C 0.465 176.569 176.117 -0.022 0.000 1.090 11 I CA 0.230 61.521 61.300 -0.015 0.000 1.314 11 I CB 0.230 38.208 38.000 -0.037 0.000 1.423 11 I HN 0.910 nan 8.210 nan 0.000 0.503 12 D N 2.649 123.048 120.400 -0.002 0.000 2.489 12 D HA 0.115 4.754 4.640 -0.001 0.000 0.343 12 D C 1.036 177.333 176.300 -0.005 0.000 1.295 12 D CA 0.515 54.509 54.000 -0.010 0.000 0.908 12 D CB 0.149 40.943 40.800 -0.011 0.000 1.382 12 D HN 0.603 nan 8.370 nan 0.000 0.468 13 G N 0.036 108.835 108.800 -0.000 0.000 2.176 13 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.253 13 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.253 13 G C -0.125 174.767 174.900 -0.013 0.000 0.979 13 G CA 0.180 45.273 45.100 -0.012 0.000 0.641 13 G HN 0.345 nan 8.290 nan 0.000 0.530 14 E N 0.043 120.248 120.200 0.008 0.000 2.242 14 E HA 0.520 4.870 4.350 -0.001 0.000 0.275 14 E C 0.425 177.054 176.600 0.047 0.000 1.002 14 E CA -0.740 55.668 56.400 0.015 0.000 0.841 14 E CB 1.396 31.107 29.700 0.018 0.000 1.109 14 E HN 0.366 nan 8.360 nan 0.000 0.394 15 I N 3.069 123.661 120.570 0.036 0.000 2.294 15 I HA 0.015 4.185 4.170 -0.001 0.000 0.295 15 I C -0.154 176.091 176.117 0.212 0.000 1.098 15 I CA -0.430 60.927 61.300 0.095 0.000 1.277 15 I CB 0.049 38.048 38.000 -0.001 0.000 1.434 15 I HN 0.183 nan 8.210 nan 0.000 0.498 16 D N 4.747 125.377 120.400 0.384 0.000 2.400 16 D HA -0.052 4.587 4.640 -0.001 0.000 0.238 16 D C 1.149 177.530 176.300 0.136 0.000 1.157 16 D CA -0.140 53.951 54.000 0.153 0.000 0.889 16 D CB 0.892 41.660 40.800 -0.054 0.000 1.199 16 D HN 0.527 nan 8.370 nan 0.000 0.436 17 E N 0.939 121.155 120.200 0.026 0.000 2.118 17 E HA -0.210 4.139 4.350 -0.001 0.000 0.195 17 E C 1.829 178.425 176.600 -0.007 0.000 0.992 17 E CA 0.536 56.947 56.400 0.018 0.000 0.804 17 E CB -0.010 29.682 29.700 -0.013 0.000 0.741 17 E HN 0.631 nan 8.360 nan 0.000 0.458 18 I N -0.026 120.476 120.570 -0.112 0.000 2.315 18 I HA -0.269 3.901 4.170 -0.001 0.000 0.251 18 I C 1.422 177.447 176.117 -0.153 0.000 1.125 18 I CA 1.312 62.495 61.300 -0.196 0.000 1.392 18 I CB -0.117 37.663 38.000 -0.366 0.000 1.065 18 I HN 0.318 nan 8.210 nan 0.000 0.424 19 W N 0.941 122.198 121.300 -0.072 0.000 2.364 19 W HA -0.182 4.478 4.660 -0.000 0.000 0.281 19 W C 2.228 178.724 176.519 -0.039 0.000 1.219 19 W CA 0.550 57.861 57.345 -0.057 0.000 1.220 19 W CB -0.528 28.899 29.460 -0.056 0.000 1.127 19 W HN 0.180 nan 8.180 nan 0.000 0.556 20 N N -0.352 118.450 118.700 0.171 0.000 2.512 20 N HA -0.093 4.647 4.740 -0.001 0.000 0.183 20 N C 1.655 177.204 175.510 0.066 0.000 1.073 20 N CA 1.752 54.862 53.050 0.100 0.000 0.911 20 N CB -0.498 38.027 38.487 0.064 0.000 0.964 20 N HN 0.258 nan 8.380 nan 0.000 0.447 21 T N -3.408 111.173 114.554 0.045 0.000 3.113 21 T HA 0.037 4.387 4.350 -0.001 0.000 0.256 21 T C 0.919 175.645 174.700 0.044 0.000 1.131 21 T CA 0.169 62.284 62.100 0.025 0.000 1.074 21 T CB 0.259 69.120 68.868 -0.011 0.000 0.944 21 T HN -0.129 nan 8.240 nan 0.000 0.516 22 T N 1.895 116.493 114.554 0.073 0.000 2.932 22 T HA 0.421 4.770 4.350 -0.001 0.000 0.289 22 T C -0.584 174.164 174.700 0.081 0.000 1.039 22 T CA -0.994 61.158 62.100 0.086 0.000 1.024 22 T CB 1.730 70.667 68.868 0.116 0.000 1.090 22 T HN 0.595 nan 8.240 nan 0.000 0.496 23 E N 2.016 122.252 120.200 0.061 0.000 2.408 23 E HA 0.202 4.551 4.350 -0.001 0.000 0.259 23 E C -0.252 176.363 176.600 0.024 0.000 1.110 23 E CA -0.569 55.856 56.400 0.042 0.000 0.929 23 E CB 0.660 30.381 29.700 0.036 0.000 0.971 23 E HN 0.601 nan 8.360 nan 0.000 0.438 24 E N 3.178 123.387 120.200 0.016 0.000 2.166 24 E HA 0.333 4.682 4.350 -0.001 0.000 0.275 24 E C -0.453 176.138 176.600 -0.015 0.000 0.941 24 E CA -0.804 55.592 56.400 -0.007 0.000 0.784 24 E CB 0.921 30.621 29.700 -0.000 0.000 1.115 24 E HN 0.593 nan 8.360 nan 0.000 0.399 25 I N 0.330 120.863 120.570 -0.063 0.000 2.863 25 I HA 0.578 4.747 4.170 -0.001 0.000 0.311 25 I C -0.666 175.453 176.117 0.004 0.000 1.026 25 I CA -0.923 60.343 61.300 -0.055 0.000 1.077 25 I CB 1.943 39.744 38.000 -0.332 0.000 1.262 25 I HN 0.314 nan 8.210 nan 0.000 0.461 26 E N 2.072 122.343 120.200 0.119 0.000 2.256 26 E HA 0.303 4.653 4.350 -0.001 0.000 0.267 26 E C -0.837 175.907 176.600 0.240 0.000 0.892 26 E CA -0.731 55.749 56.400 0.133 0.000 0.775 26 E CB 1.982 31.749 29.700 0.112 0.000 1.207 26 E HN 0.731 nan 8.360 nan 0.000 0.420 27 T N -0.784 113.876 114.554 0.177 0.000 2.739 27 T HA 0.393 4.743 4.350 -0.001 0.000 0.298 27 T C 0.387 175.174 174.700 0.145 0.000 0.929 27 T CA -0.545 61.677 62.100 0.203 0.000 1.014 27 T CB 0.302 69.259 68.868 0.148 0.000 0.914 27 T HN 0.340 nan 8.240 nan 0.000 0.509 28 K N 1.585 122.073 120.400 0.146 0.000 2.477 28 K HA 0.345 4.665 4.320 -0.001 0.000 0.208 28 K C 0.617 177.252 176.600 0.059 0.000 1.117 28 K CA -0.380 55.961 56.287 0.090 0.000 1.039 28 K CB 1.018 33.569 32.500 0.086 0.000 0.937 28 K HN 0.676 nan 8.250 nan 0.000 0.570 29 A N 2.134 124.988 122.820 0.057 0.000 2.666 29 A HA 0.293 4.613 4.320 -0.001 0.000 0.312 29 A C 0.144 177.751 177.584 0.039 0.000 1.471 29 A CA -0.299 51.752 52.037 0.023 0.000 1.134 29 A CB -0.166 18.828 19.000 -0.009 0.000 1.129 29 A HN -0.017 nan 8.150 nan 0.000 0.539 30 V N 2.329 122.263 119.914 0.035 0.000 2.555 30 V HA 0.326 4.445 4.120 -0.001 0.000 0.286 30 V C 1.229 177.345 176.094 0.038 0.000 1.044 30 V CA 0.865 63.189 62.300 0.040 0.000 1.026 30 V CB 0.888 32.732 31.823 0.036 0.000 0.981 30 V HN 0.960 nan 8.190 nan 0.000 0.480 31 A N 4.913 127.762 122.820 0.049 0.000 2.070 31 A HA 0.531 4.851 4.320 -0.001 0.000 0.202 31 A C 0.553 178.167 177.584 0.051 0.000 1.277 31 A CA 0.210 52.277 52.037 0.050 0.000 0.872 31 A CB 0.387 19.426 19.000 0.065 0.000 0.933 31 A HN 0.692 nan 8.150 nan 0.000 0.475 32 M N -1.278 118.355 119.600 0.055 0.000 2.365 32 M HA 0.510 4.990 4.480 -0.001 0.000 0.287 32 M C -0.064 176.265 176.300 0.049 0.000 1.154 32 M CA 0.603 55.934 55.300 0.052 0.000 0.941 32 M CB 1.751 34.387 32.600 0.060 0.000 1.704 32 M HN 1.196 nan 8.290 nan 0.000 0.479 33 G N 2.335 111.159 108.800 0.040 0.000 2.615 33 G HA2 -0.070 3.889 3.960 -0.001 0.000 0.218 33 G HA3 -0.070 3.889 3.960 -0.001 0.000 0.218 33 G C -1.071 173.849 174.900 0.033 0.000 1.339 33 G CA -0.217 44.904 45.100 0.036 0.000 0.884 33 G HN 1.604 nan 8.290 nan 0.000 0.559 34 S N -1.598 114.121 115.700 0.030 0.000 2.588 34 S HA 0.707 5.176 4.470 -0.001 0.000 0.275 34 S C 1.136 175.753 174.600 0.028 0.000 1.130 34 S CA -0.061 58.156 58.200 0.027 0.000 0.855 34 S CB 1.792 65.005 63.200 0.022 0.000 1.116 34 S HN 1.170 nan 8.310 nan 0.000 0.472 35 L N 0.935 122.175 121.223 0.028 0.000 2.079 35 L HA -0.085 4.255 4.340 -0.001 0.000 0.210 35 L C 2.170 179.053 176.870 0.021 0.000 1.081 35 L CA 1.852 56.709 54.840 0.028 0.000 0.752 35 L CB -0.611 41.466 42.059 0.030 0.000 0.896 35 L HN 0.886 nan 8.230 nan 0.000 0.433 36 D N -0.251 120.160 120.400 0.018 0.000 2.355 36 D HA -0.078 4.561 4.640 -0.001 0.000 0.218 36 D C 1.660 177.968 176.300 0.012 0.000 1.004 36 D CA 1.134 55.142 54.000 0.014 0.000 0.880 36 D CB 0.230 41.038 40.800 0.013 0.000 0.911 36 D HN 0.318 nan 8.370 nan 0.000 0.528 37 K N -0.216 120.193 120.400 0.015 0.000 2.502 37 K HA 0.217 4.537 4.320 -0.001 0.000 0.211 37 K C 0.648 177.258 176.600 0.017 0.000 1.259 37 K CA -0.040 56.255 56.287 0.014 0.000 0.983 37 K CB -0.099 32.409 32.500 0.015 0.000 1.054 37 K HN 0.185 nan 8.250 nan 0.000 0.572 38 N N -0.833 117.880 118.700 0.022 0.000 2.531 38 N HA 0.615 5.355 4.740 -0.001 0.000 0.290 38 N C -0.629 174.897 175.510 0.027 0.000 1.257 38 N CA -0.278 52.789 53.050 0.028 0.000 0.863 38 N CB 1.795 40.304 38.487 0.037 0.000 1.320 38 N HN 0.324 nan 8.380 nan 0.000 0.538 39 A N 0.262 123.103 122.820 0.035 0.000 2.524 39 A HA 0.403 4.723 4.320 -0.001 0.000 0.250 39 A C 0.151 177.751 177.584 0.025 0.000 1.078 39 A CA 0.336 52.390 52.037 0.029 0.000 0.761 39 A CB -0.827 18.208 19.000 0.059 0.000 1.012 39 A HN 0.628 nan 8.150 nan 0.000 0.500 40 T N -0.962 113.592 114.554 -0.001 0.000 2.883 40 T HA 0.843 5.192 4.350 -0.001 0.000 0.296 40 T C -0.489 174.191 174.700 -0.033 0.000 1.117 40 T CA -0.157 61.946 62.100 0.006 0.000 1.006 40 T CB 1.877 70.756 68.868 0.018 0.000 1.191 40 T HN 1.879 nan 8.240 nan 0.000 0.508 41 A N 1.043 123.853 122.820 -0.016 0.000 2.498 41 A HA 0.789 5.109 4.320 -0.001 0.000 0.298 41 A C -0.908 176.658 177.584 -0.031 0.000 1.075 41 A CA -1.078 50.927 52.037 -0.054 0.000 0.714 41 A CB 1.423 20.386 19.000 -0.061 0.000 1.299 41 A HN 0.810 nan 8.150 nan 0.000 0.407 42 K N 1.008 121.370 120.400 -0.063 0.000 2.213 42 K HA 0.603 4.922 4.320 -0.001 0.000 0.270 42 K C -1.212 175.338 176.600 -0.084 0.000 1.002 42 K CA -0.438 55.817 56.287 -0.054 0.000 0.868 42 K CB 1.883 34.346 32.500 -0.061 0.000 1.093 42 K HN 0.411 nan 8.250 nan 0.000 0.454 43 V N 3.704 123.575 119.914 -0.072 0.000 2.604 43 V HA 0.484 4.603 4.120 -0.001 0.000 0.305 43 V C -0.242 175.795 176.094 -0.096 0.000 1.043 43 V CA -1.047 61.197 62.300 -0.093 0.000 0.888 43 V CB 1.774 33.571 31.823 -0.044 0.000 0.995 43 V HN 0.691 nan 8.190 nan 0.000 0.429 44 R N 2.458 122.888 120.500 -0.116 0.000 2.670 44 R HA 0.829 5.168 4.340 -0.001 0.000 0.289 44 R C -1.616 174.766 176.300 0.138 0.000 0.965 44 R CA -0.673 55.433 56.100 0.011 0.000 0.899 44 R CB 2.474 32.809 30.300 0.059 0.000 1.173 44 R HN 0.502 nan 8.270 nan 0.000 0.456 45 V N 4.221 124.258 119.914 0.206 0.000 2.638 45 V HA 0.547 4.667 4.120 -0.001 0.000 0.306 45 V C -0.191 176.063 176.094 0.267 0.000 1.052 45 V CA -0.770 61.662 62.300 0.220 0.000 0.885 45 V CB 2.193 33.936 31.823 -0.134 0.000 0.999 45 V HN 0.546 nan 8.190 nan 0.000 0.424 46 L N 3.738 125.141 121.223 0.300 0.000 2.283 46 L HA 0.789 5.129 4.340 -0.001 0.000 0.259 46 L C -1.116 175.980 176.870 0.377 0.000 1.027 46 L CA -0.524 54.412 54.840 0.161 0.000 0.828 46 L CB 2.557 44.457 42.059 -0.265 0.000 1.380 46 L HN 0.855 nan 8.230 nan 0.000 0.425 47 W N 0.697 122.068 121.300 0.118 0.000 3.146 47 W HA 0.575 5.235 4.660 -0.001 0.000 0.319 47 W C -2.247 174.321 176.519 0.082 0.000 1.258 47 W CA -0.886 56.578 57.345 0.198 0.000 1.189 47 W CB 1.168 30.806 29.460 0.297 0.000 1.412 47 W HN 0.590 nan 8.180 nan 0.000 0.567 48 D N -0.706 119.860 120.400 0.276 0.000 2.752 48 D HA 0.295 4.935 4.640 -0.001 0.000 0.313 48 D C 0.347 177.042 176.300 0.658 0.000 1.225 48 D CA -0.581 53.457 54.000 0.063 0.000 0.976 48 D CB 0.957 41.704 40.800 -0.088 0.000 1.443 48 D HN 0.198 nan 8.370 nan 0.000 0.515 49 E N -0.662 119.861 120.200 0.540 0.000 2.219 49 E HA -0.100 4.250 4.350 -0.001 0.000 0.198 49 E C 0.861 177.760 176.600 0.498 0.000 0.998 49 E CA 1.394 58.083 56.400 0.481 0.000 0.818 49 E CB -0.155 29.730 29.700 0.309 0.000 0.741 49 E HN 0.349 nan 8.360 nan 0.000 0.477 50 N N -1.394 117.570 118.700 0.439 0.000 2.348 50 N HA 0.062 4.802 4.740 -0.001 0.000 0.183 50 N C -0.485 174.841 175.510 -0.306 0.000 1.094 50 N CA 0.364 53.525 53.050 0.184 0.000 0.885 50 N CB 0.701 39.206 38.487 0.030 0.000 1.065 50 N HN 0.117 nan 8.380 nan 0.000 0.472 51 Y N -0.211 119.972 120.300 -0.195 0.000 2.615 51 Y HA 0.511 5.061 4.550 -0.001 0.000 0.341 51 Y C -0.776 174.525 175.900 -0.998 0.000 1.089 51 Y CA -1.089 56.497 58.100 -0.856 0.000 1.049 51 Y CB 1.442 39.335 38.460 -0.945 0.000 1.296 51 Y HN -0.249 nan 8.280 nan 0.000 0.470 52 L N 1.741 122.348 121.223 -1.027 0.000 2.322 52 L HA 0.603 4.943 4.340 -0.001 0.000 0.281 52 L C -1.908 174.642 176.870 -0.533 0.000 1.014 52 L CA -0.783 53.689 54.840 -0.615 0.000 0.815 52 L CB 0.591 42.252 42.059 -0.663 0.000 1.247 52 L HN 0.514 nan 8.230 nan 0.000 0.421 53 Y N 3.935 124.266 120.300 0.051 0.000 2.364 53 Y HA 0.704 5.253 4.550 -0.001 0.000 0.340 53 Y C -0.397 175.684 175.900 0.302 0.000 0.975 53 Y CA -0.947 57.236 58.100 0.139 0.000 1.089 53 Y CB 2.071 40.570 38.460 0.064 0.000 1.192 53 Y HN 0.273 nan 8.280 nan 0.000 0.454 54 V N 4.813 124.974 119.914 0.412 0.000 2.531 54 V HA 0.363 4.483 4.120 -0.001 0.000 0.301 54 V C -1.128 174.948 176.094 -0.030 0.000 1.034 54 V CA -0.754 61.682 62.300 0.226 0.000 0.865 54 V CB 1.955 33.889 31.823 0.185 0.000 0.995 54 V HN 0.547 nan 8.190 nan 0.000 0.424 55 L N 4.981 125.943 121.223 -0.435 0.000 2.294 55 L HA 0.892 5.232 4.340 -0.001 0.000 0.283 55 L C 0.115 176.743 176.870 -0.402 0.000 1.015 55 L CA -0.146 54.243 54.840 -0.753 0.000 0.831 55 L CB 1.094 42.080 42.059 -1.788 0.000 1.217 55 L HN 0.760 nan 8.230 nan 0.000 0.420 56 A N 6.650 129.320 122.820 -0.250 0.000 2.291 56 A HA 0.680 4.999 4.320 -0.001 0.000 0.311 56 A C -0.613 176.848 177.584 -0.204 0.000 1.224 56 A CA -0.395 51.538 52.037 -0.172 0.000 0.821 56 A CB 0.283 19.233 19.000 -0.082 0.000 1.172 56 A HN 0.679 nan 8.150 nan 0.000 0.494 57 I N 3.715 124.162 120.570 -0.205 0.000 2.291 57 I HA 0.224 4.394 4.170 -0.001 0.000 0.290 57 I C -0.508 175.467 176.117 -0.236 0.000 1.050 57 I CA -0.475 60.698 61.300 -0.211 0.000 1.245 57 I CB 1.318 39.217 38.000 -0.168 0.000 1.405 57 I HN 0.294 nan 8.210 nan 0.000 0.478 58 V N 7.010 126.692 119.914 -0.387 0.000 2.407 58 V HA 0.223 4.342 4.120 -0.001 0.000 0.278 58 V C 0.380 176.276 176.094 -0.329 0.000 1.037 58 V CA -0.769 61.259 62.300 -0.453 0.000 0.900 58 V CB 1.508 32.767 31.823 -0.940 0.000 0.983 58 V HN 0.615 nan 8.190 nan 0.000 0.459 59 K N 3.982 124.274 120.400 -0.180 0.000 2.267 59 K HA 0.391 4.710 4.320 -0.001 0.000 0.282 59 K C -1.328 175.235 176.600 -0.061 0.000 1.078 59 K CA -0.187 56.041 56.287 -0.098 0.000 0.903 59 K CB 0.638 33.103 32.500 -0.059 0.000 1.111 59 K HN 0.774 nan 8.250 nan 0.000 0.475 60 D N 6.086 126.469 120.400 -0.027 0.000 2.419 60 D HA 0.132 4.772 4.640 -0.001 0.000 0.219 60 D C -1.938 174.367 176.300 0.009 0.000 1.349 60 D CA -1.398 52.613 54.000 0.019 0.000 0.964 60 D CB 1.862 42.725 40.800 0.104 0.000 1.463 60 D HN 0.312 nan 8.370 nan 0.000 0.573 61 P HA 0.008 nan 4.420 nan 0.000 0.225 61 P C 0.105 177.382 177.300 -0.039 0.000 1.156 61 P CA 0.270 63.358 63.100 -0.020 0.000 0.787 61 P CB 0.777 32.468 31.700 -0.015 0.000 0.802 62 V N 1.753 121.639 119.914 -0.046 0.000 2.409 62 V HA 0.266 4.385 4.120 -0.001 0.000 0.290 62 V C 0.071 176.087 176.094 -0.131 0.000 1.017 62 V CA -0.658 61.598 62.300 -0.074 0.000 0.841 62 V CB 1.909 33.706 31.823 -0.043 0.000 1.003 62 V HN -0.099 nan 8.190 nan 0.000 0.426 63 L N 4.585 125.657 121.223 -0.252 0.000 2.275 63 L HA 0.612 4.952 4.340 -0.001 0.000 0.288 63 L C -0.188 176.480 176.870 -0.337 0.000 1.046 63 L CA -0.123 54.393 54.840 -0.540 0.000 0.805 63 L CB 1.292 42.677 42.059 -1.123 0.000 1.193 63 L HN 0.665 nan 8.230 nan 0.000 0.426 64 N N 1.821 120.455 118.700 -0.110 0.000 2.264 64 N HA 0.405 5.144 4.740 -0.001 0.000 0.288 64 N C -0.707 174.950 175.510 0.245 0.000 1.094 64 N CA -0.714 52.395 53.050 0.100 0.000 0.817 64 N CB 1.566 40.068 38.487 0.026 0.000 1.604 64 N HN 0.618 nan 8.380 nan 0.000 0.473 65 K N 0.570 121.070 120.400 0.167 0.000 2.761 65 K HA 0.337 4.656 4.320 -0.001 0.000 0.196 65 K C -0.698 175.883 176.600 -0.031 0.000 1.134 65 K CA -0.427 55.880 56.287 0.034 0.000 1.082 65 K CB 0.522 32.962 32.500 -0.100 0.000 0.768 65 K HN 0.246 nan 8.250 nan 0.000 0.475 66 D N 1.102 121.492 120.400 -0.016 0.000 2.224 66 D HA -0.117 4.522 4.640 -0.001 0.000 0.205 66 D C 0.116 176.374 176.300 -0.069 0.000 0.965 66 D CA 0.710 54.687 54.000 -0.038 0.000 0.852 66 D CB 0.029 40.814 40.800 -0.024 0.000 0.947 66 D HN 0.337 nan 8.370 nan 0.000 0.494 67 N N 0.903 119.551 118.700 -0.087 0.000 2.492 67 N HA -0.063 4.677 4.740 -0.001 0.000 0.262 67 N C 1.246 176.647 175.510 -0.181 0.000 1.202 67 N CA 0.208 53.179 53.050 -0.132 0.000 0.926 67 N CB 1.148 39.542 38.487 -0.155 0.000 1.078 67 N HN -0.060 nan 8.380 nan 0.000 0.454 68 S N 2.467 118.055 115.700 -0.187 0.000 2.423 68 S HA -0.053 4.417 4.470 -0.001 0.000 0.231 68 S C 0.507 174.911 174.600 -0.328 0.000 1.014 68 S CA 0.403 58.481 58.200 -0.203 0.000 0.965 68 S CB -0.088 63.020 63.200 -0.155 0.000 0.785 68 S HN 0.551 nan 8.310 nan 0.000 0.495 69 N N 3.528 121.921 118.700 -0.512 0.000 2.430 69 N HA 0.237 4.977 4.740 -0.001 0.000 0.265 69 N C -1.809 173.198 175.510 -0.839 0.000 1.100 69 N CA -1.776 50.665 53.050 -1.014 0.000 0.961 69 N CB 1.330 38.854 38.487 -1.605 0.000 1.075 69 N HN 0.237 nan 8.380 nan 0.000 0.478 70 P HA -0.131 nan 4.420 nan 0.000 0.218 70 P C 1.026 178.252 177.300 -0.123 0.000 1.148 70 P CA 1.349 64.303 63.100 -0.244 0.000 0.822 70 P CB -0.051 31.609 31.700 -0.067 0.000 0.784 71 W N 0.871 122.141 121.300 -0.051 0.000 2.937 71 W HA 0.162 4.821 4.660 -0.000 0.000 0.245 71 W C 0.932 177.440 176.519 -0.018 0.000 1.306 71 W CA 0.162 57.485 57.345 -0.037 0.000 1.470 71 W CB -1.238 28.182 29.460 -0.067 0.000 1.132 71 W HN -0.051 nan 8.180 nan 0.000 0.675 72 E N 0.800 120.831 120.200 -0.282 0.000 2.496 72 E HA 0.108 4.457 4.350 -0.001 0.000 0.200 72 E C 0.031 176.576 176.600 -0.092 0.000 1.016 72 E CA -0.020 56.289 56.400 -0.152 0.000 0.962 72 E CB 0.130 29.675 29.700 -0.259 0.000 1.071 72 E HN 0.429 nan 8.360 nan 0.000 0.457 73 Q N 0.675 120.439 119.800 -0.059 0.000 2.301 73 Q HA 0.201 4.540 4.340 -0.001 0.000 0.267 73 Q C -0.747 175.297 176.000 0.073 0.000 1.035 73 Q CA -0.910 54.888 55.803 -0.009 0.000 0.856 73 Q CB 1.548 30.250 28.738 -0.061 0.000 1.337 73 Q HN 0.012 nan 8.270 nan 0.000 0.450 74 D N 2.080 122.567 120.400 0.146 0.000 2.389 74 D HA 0.096 4.735 4.640 -0.001 0.000 0.263 74 D C -0.490 175.929 176.300 0.199 0.000 1.255 74 D CA 0.630 54.747 54.000 0.194 0.000 0.914 74 D CB 0.427 41.331 40.800 0.174 0.000 1.116 74 D HN 0.559 nan 8.370 nan 0.000 0.502 75 S N 0.257 116.088 115.700 0.219 0.000 2.611 75 S HA 0.572 5.042 4.470 -0.001 0.000 0.268 75 S C -0.957 173.778 174.600 0.224 0.000 1.156 75 S CA -0.982 57.339 58.200 0.202 0.000 0.817 75 S CB 1.494 64.755 63.200 0.101 0.000 1.122 75 S HN 0.077 nan 8.310 nan 0.000 0.466 76 V N 1.009 121.041 119.914 0.196 0.000 2.555 76 V HA 0.598 4.718 4.120 -0.001 0.000 0.302 76 V C -0.625 175.518 176.094 0.081 0.000 1.038 76 V CA -0.499 61.890 62.300 0.149 0.000 0.887 76 V CB 1.632 33.547 31.823 0.153 0.000 0.991 76 V HN 0.940 nan 8.190 nan 0.000 0.434 77 E N 4.155 124.369 120.200 0.023 0.000 2.199 77 E HA 0.634 4.983 4.350 -0.001 0.000 0.269 77 E C -1.331 175.082 176.600 -0.313 0.000 0.899 77 E CA -0.572 55.722 56.400 -0.176 0.000 0.772 77 E CB 2.752 32.329 29.700 -0.206 0.000 1.155 77 E HN 0.511 nan 8.360 nan 0.000 0.408 78 I N 3.155 123.469 120.570 -0.428 0.000 2.406 78 I HA 0.376 4.545 4.170 -0.001 0.000 0.290 78 I C -0.955 174.836 176.117 -0.543 0.000 0.999 78 I CA -0.721 60.366 61.300 -0.356 0.000 1.124 78 I CB 0.869 38.816 38.000 -0.087 0.000 1.289 78 I HN 0.366 nan 8.210 nan 0.000 0.441 79 F N 6.358 126.092 119.950 -0.360 0.000 2.469 79 F HA 0.605 5.131 4.527 -0.001 0.000 0.332 79 F C -0.101 175.466 175.800 -0.389 0.000 1.103 79 F CA -0.808 56.911 58.000 -0.468 0.000 0.979 79 F CB 1.572 39.870 39.000 -1.170 0.000 1.137 79 F HN 0.072 nan 8.300 nan 0.000 0.463 80 I N 2.259 122.901 120.570 0.120 0.000 2.582 80 I HA 0.257 4.427 4.170 -0.001 0.000 0.292 80 I C -1.177 175.147 176.117 0.345 0.000 1.066 80 I CA -0.658 60.809 61.300 0.278 0.000 1.053 80 I CB 1.970 40.172 38.000 0.337 0.000 1.241 80 I HN 0.517 nan 8.210 nan 0.000 0.421 81 D N 5.206 125.823 120.400 0.361 0.000 2.375 81 D HA 0.253 4.893 4.640 -0.001 0.000 0.259 81 D C 0.787 177.179 176.300 0.153 0.000 1.235 81 D CA -0.221 53.913 54.000 0.223 0.000 0.924 81 D CB 1.015 41.948 40.800 0.223 0.000 1.143 81 D HN 0.509 nan 8.370 nan 0.000 0.529 82 E N 1.498 121.770 120.200 0.121 0.000 2.118 82 E HA -0.202 4.147 4.350 -0.001 0.000 0.195 82 E C 1.024 177.585 176.600 -0.065 0.000 0.992 82 E CA 1.074 57.511 56.400 0.062 0.000 0.804 82 E CB 0.077 29.830 29.700 0.088 0.000 0.741 82 E HN 0.438 nan 8.360 nan 0.000 0.458 83 N N 0.511 119.129 118.700 -0.137 0.000 2.336 83 N HA -0.073 4.667 4.740 -0.001 0.000 0.189 83 N C 0.067 175.500 175.510 -0.128 0.000 1.113 83 N CA 0.238 53.156 53.050 -0.220 0.000 0.858 83 N CB -0.056 38.132 38.487 -0.499 0.000 0.970 83 N HN -0.057 nan 8.380 nan 0.000 0.471 84 N N 0.512 119.181 118.700 -0.052 0.000 2.716 84 N HA -0.264 4.476 4.740 -0.001 0.000 0.250 84 N C -0.137 175.421 175.510 0.080 0.000 1.033 84 N CA 0.658 53.724 53.050 0.026 0.000 0.727 84 N CB -1.922 36.590 38.487 0.043 0.000 0.950 84 N HN 0.668 nan 8.380 nan 0.000 0.541 85 H N 0.506 119.527 119.070 -0.083 0.000 2.524 85 H HA 0.024 4.579 4.556 -0.001 0.000 0.282 85 H C 0.374 175.612 175.328 -0.151 0.000 1.016 85 H CA 0.569 56.550 56.048 -0.111 0.000 1.270 85 H CB 0.232 29.917 29.762 -0.128 0.000 1.394 85 H HN 0.154 nan 8.280 nan 0.000 0.568 86 K N 1.851 122.212 120.400 -0.065 0.000 3.148 86 K HA -0.137 4.182 4.320 -0.001 0.000 0.267 86 K C 0.046 176.507 176.600 -0.231 0.000 0.996 86 K CA 0.845 57.027 56.287 -0.174 0.000 0.737 86 K CB -1.892 30.540 32.500 -0.112 0.000 1.308 86 K HN 0.519 nan 8.250 nan 0.000 0.470 87 T N -3.681 110.693 114.554 -0.300 0.000 2.766 87 T HA 0.379 4.728 4.350 -0.001 0.000 0.295 87 T C 1.569 176.029 174.700 -0.401 0.000 1.024 87 T CA -0.046 61.815 62.100 -0.398 0.000 1.018 87 T CB 1.492 69.964 68.868 -0.661 0.000 1.002 87 T HN 0.247 nan 8.240 nan 0.000 0.532 88 G N -0.311 108.293 108.800 -0.327 0.000 3.042 88 G HA2 0.390 4.349 3.960 -0.001 0.000 0.212 88 G HA3 0.390 4.349 3.960 -0.001 0.000 0.212 88 G C -0.237 174.624 174.900 -0.066 0.000 1.166 88 G CA -0.215 44.785 45.100 -0.167 0.000 0.767 88 G HN 0.899 nan 8.290 nan 0.000 0.546 89 Y N -3.190 117.061 120.300 -0.082 0.000 2.655 89 Y HA 0.693 5.243 4.550 -0.001 0.000 0.336 89 Y C -1.476 174.474 175.900 0.084 0.000 1.154 89 Y CA -3.093 55.007 58.100 -0.000 0.000 1.055 89 Y CB 0.708 39.159 38.460 -0.014 0.000 1.295 89 Y HN -0.122 nan 8.280 nan 0.000 0.465 90 Y N 2.098 122.444 120.300 0.076 0.000 2.402 90 Y HA 0.307 4.857 4.550 -0.001 0.000 0.333 90 Y C 0.496 176.472 175.900 0.126 0.000 1.076 90 Y CA -0.557 57.567 58.100 0.040 0.000 1.299 90 Y CB 0.634 39.142 38.460 0.080 0.000 1.197 90 Y HN 0.625 nan 8.280 nan 0.000 0.517 91 E N 1.805 122.061 120.200 0.093 0.000 2.330 91 E HA 0.072 4.422 4.350 -0.001 0.000 0.256 91 E C 0.253 176.926 176.600 0.121 0.000 1.146 91 E CA -0.707 55.762 56.400 0.115 0.000 0.945 91 E CB 0.724 30.424 29.700 -0.001 0.000 1.182 91 E HN 0.581 nan 8.360 nan 0.000 0.480 92 D N 1.159 121.619 120.400 0.099 0.000 2.221 92 D HA -0.174 4.465 4.640 -0.001 0.000 0.204 92 D C 1.197 177.543 176.300 0.077 0.000 0.982 92 D CA 1.235 55.288 54.000 0.088 0.000 0.857 92 D CB -0.099 40.740 40.800 0.065 0.000 0.934 92 D HN 0.505 nan 8.370 nan 0.000 0.475 93 D N 0.211 120.637 120.400 0.045 0.000 2.349 93 D HA -0.072 4.567 4.640 -0.001 0.000 0.215 93 D C -0.027 176.320 176.300 0.078 0.000 1.016 93 D CA 0.109 54.139 54.000 0.050 0.000 0.870 93 D CB 0.105 40.899 40.800 -0.009 0.000 0.917 93 D HN 0.011 nan 8.370 nan 0.000 0.524 94 D N 0.908 121.339 120.400 0.051 0.000 2.264 94 D HA 0.541 5.180 4.640 -0.001 0.000 0.249 94 D C -0.221 176.179 176.300 0.167 0.000 1.070 94 D CA -0.125 53.878 54.000 0.005 0.000 0.912 94 D CB 1.950 42.551 40.800 -0.331 0.000 1.193 94 D HN 0.245 nan 8.370 nan 0.000 0.427 95 A N 1.322 124.273 122.820 0.218 0.000 2.604 95 A HA 0.478 4.798 4.320 -0.001 0.000 0.295 95 A C -1.375 176.367 177.584 0.264 0.000 1.067 95 A CA -0.748 51.441 52.037 0.253 0.000 0.683 95 A CB 2.010 21.059 19.000 0.081 0.000 1.281 95 A HN 0.452 nan 8.150 nan 0.000 0.407 96 Q N 1.084 120.901 119.800 0.028 0.000 2.310 96 Q HA 0.685 5.024 4.340 -0.001 0.000 0.270 96 Q C -2.065 173.644 176.000 -0.485 0.000 1.025 96 Q CA -0.368 55.346 55.803 -0.150 0.000 0.772 96 Q CB 1.061 29.839 28.738 0.067 0.000 1.253 96 Q HN 0.576 nan 8.270 nan 0.000 0.450 97 F N 1.810 121.490 119.950 -0.450 0.000 2.522 97 F HA 0.638 5.164 4.527 -0.001 0.000 0.324 97 F C 0.105 175.590 175.800 -0.524 0.000 1.077 97 F CA -0.796 56.817 58.000 -0.645 0.000 0.944 97 F CB 1.983 40.251 39.000 -1.219 0.000 1.175 97 F HN 0.444 nan 8.300 nan 0.000 0.468 98 R N 1.338 121.675 120.500 -0.271 0.000 2.651 98 R HA 0.844 5.184 4.340 -0.001 0.000 0.278 98 R C -2.358 173.976 176.300 0.057 0.000 1.010 98 R CA -0.777 55.275 56.100 -0.081 0.000 0.896 98 R CB 2.497 32.742 30.300 -0.092 0.000 1.211 98 R HN 0.641 nan 8.270 nan 0.000 0.456 99 V N 4.498 124.482 119.914 0.116 0.000 2.777 99 V HA 0.417 4.537 4.120 -0.001 0.000 0.306 99 V C -1.460 174.657 176.094 0.038 0.000 1.112 99 V CA -0.769 61.580 62.300 0.082 0.000 0.917 99 V CB 2.028 33.913 31.823 0.103 0.000 1.018 99 V HN 1.037 nan 8.190 nan 0.000 0.426 100 N N 4.483 123.149 118.700 -0.056 0.000 2.448 100 N HA 0.262 5.001 4.740 -0.001 0.000 0.274 100 N C 0.678 176.056 175.510 -0.221 0.000 1.239 100 N CA 0.112 53.089 53.050 -0.123 0.000 0.982 100 N CB 0.097 38.444 38.487 -0.234 0.000 1.199 100 N HN 0.824 nan 8.380 nan 0.000 0.576 101 Y N -2.564 117.478 120.300 -0.429 0.000 2.569 101 Y HA 0.167 4.717 4.550 -0.001 0.000 0.293 101 Y C 1.040 176.761 175.900 -0.300 0.000 1.144 101 Y CA 0.595 58.309 58.100 -0.645 0.000 1.321 101 Y CB -0.144 37.699 38.460 -1.029 0.000 0.982 101 Y HN 0.210 nan 8.280 nan 0.000 0.558 102 M N 1.018 120.267 119.600 -0.585 0.000 2.431 102 M HA 0.136 4.616 4.480 -0.001 0.000 0.237 102 M C 0.424 176.596 176.300 -0.213 0.000 1.130 102 M CA 0.032 55.101 55.300 -0.385 0.000 1.002 102 M CB -1.114 31.189 32.600 -0.495 0.000 1.524 102 M HN 0.533 nan 8.290 nan 0.000 0.482 103 N N 2.442 121.037 118.700 -0.175 0.000 2.747 103 N HA -0.182 4.558 4.740 -0.001 0.000 0.249 103 N C -1.012 174.434 175.510 -0.106 0.000 1.107 103 N CA 0.593 53.574 53.050 -0.114 0.000 0.707 103 N CB -0.719 37.717 38.487 -0.086 0.000 1.054 103 N HN 0.518 nan 8.380 nan 0.000 0.555 104 E N 0.720 120.843 120.200 -0.127 0.000 2.146 104 E HA 0.211 4.561 4.350 -0.001 0.000 0.282 104 E C -0.259 176.301 176.600 -0.066 0.000 0.989 104 E CA -0.485 55.861 56.400 -0.091 0.000 0.799 104 E CB 0.836 30.463 29.700 -0.122 0.000 1.088 104 E HN 0.350 nan 8.360 nan 0.000 0.397 105 Q N 1.601 121.387 119.800 -0.024 0.000 2.230 105 Q HA 0.391 4.731 4.340 -0.001 0.000 0.248 105 Q C -0.163 175.698 176.000 -0.232 0.000 0.915 105 Q CA -0.469 55.292 55.803 -0.071 0.000 0.900 105 Q CB 1.590 30.386 28.738 0.096 0.000 1.229 105 Q HN 0.555 nan 8.270 nan 0.000 0.439 106 T N -1.577 112.665 114.554 -0.521 0.000 2.883 106 T HA 0.779 5.128 4.350 -0.001 0.000 0.296 106 T C -0.983 173.174 174.700 -0.904 0.000 1.117 106 T CA -0.738 61.102 62.100 -0.432 0.000 1.006 106 T CB 0.893 69.693 68.868 -0.114 0.000 1.191 106 T HN 0.356 nan 8.240 nan 0.000 0.508 107 F N -0.615 119.334 119.950 -0.002 0.000 2.588 107 F HA 0.771 5.297 4.527 -0.001 0.000 0.310 107 F C 0.750 176.492 175.800 -0.097 0.000 1.082 107 F CA -0.818 57.113 58.000 -0.116 0.000 0.929 107 F CB 2.107 41.010 39.000 -0.163 0.000 1.254 107 F HN 1.053 nan 8.300 nan 0.000 0.455 108 G N -0.116 108.685 108.800 0.001 0.000 2.702 108 G HA2 0.477 4.436 3.960 -0.001 0.000 0.254 108 G HA3 0.477 4.436 3.960 -0.001 0.000 0.254 108 G C -0.749 174.131 174.900 -0.033 0.000 1.380 108 G CA -0.704 44.392 45.100 -0.006 0.000 1.042 108 G HN 0.510 nan 8.290 nan 0.000 0.557 109 T N 0.042 114.540 114.554 -0.094 0.000 2.934 109 T HA 0.366 4.715 4.350 -0.001 0.000 0.306 109 T C 1.575 176.307 174.700 0.053 0.000 1.042 109 T CA 1.592 63.642 62.100 -0.084 0.000 1.145 109 T CB 0.649 69.339 68.868 -0.297 0.000 0.982 109 T HN 1.834 nan 8.240 nan 0.000 0.544 110 G N 2.391 111.218 108.800 0.045 0.000 2.284 110 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.261 110 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.261 110 G C 0.522 175.328 174.900 -0.157 0.000 0.997 110 G CA 0.026 45.148 45.100 0.037 0.000 0.621 110 G HN 1.161 nan 8.290 nan 0.000 0.534 111 G N -0.427 108.177 108.800 -0.327 0.000 2.503 111 G HA2 0.606 4.566 3.960 -0.001 0.000 0.257 111 G HA3 0.606 4.566 3.960 -0.001 0.000 0.257 111 G C -0.124 174.521 174.900 -0.426 0.000 1.214 111 G CA 1.032 45.705 45.100 -0.712 0.000 0.839 111 G HN 1.397 nan 8.290 nan 0.000 0.559 112 S N 1.416 116.872 115.700 -0.407 0.000 2.543 112 S HA 0.589 5.059 4.470 -0.001 0.000 0.271 112 S C -1.926 172.414 174.600 -0.433 0.000 1.148 112 S CA -1.104 56.750 58.200 -0.577 0.000 0.914 112 S CB 2.487 65.568 63.200 -0.198 0.000 1.096 112 S HN 0.300 nan 8.310 nan 0.000 0.471 113 P HA 0.037 nan 4.420 nan 0.000 0.222 113 P C 1.106 178.488 177.300 0.136 0.000 1.147 113 P CA 0.946 64.039 63.100 -0.012 0.000 0.790 113 P CB -0.052 31.634 31.700 -0.023 0.000 0.780 114 A N 0.350 123.192 122.820 0.038 0.000 2.119 114 A HA -0.054 4.266 4.320 -0.001 0.000 0.217 114 A C 1.967 179.640 177.584 0.149 0.000 1.153 114 A CA 0.798 52.884 52.037 0.081 0.000 0.692 114 A CB -0.667 18.353 19.000 0.032 0.000 0.799 114 A HN 0.157 nan 8.150 nan 0.000 0.458 115 R N -2.316 118.321 120.500 0.229 0.000 2.629 115 R HA 0.288 4.628 4.340 -0.001 0.000 0.386 115 R C -1.298 175.225 176.300 0.372 0.000 1.071 115 R CA -0.155 56.099 56.100 0.257 0.000 1.104 115 R CB 0.509 30.953 30.300 0.240 0.000 1.370 115 R HN 0.311 nan 8.270 nan 0.000 0.574 116 F N 1.722 121.802 119.950 0.217 0.000 2.539 116 F HA 0.399 4.925 4.527 -0.001 0.000 0.328 116 F C -0.912 174.972 175.800 0.139 0.000 1.148 116 F CA -1.509 56.594 58.000 0.172 0.000 0.940 116 F CB 1.323 40.620 39.000 0.494 0.000 1.194 116 F HN -0.304 nan 8.300 nan 0.000 0.438 117 K N 4.470 124.803 120.400 -0.112 0.000 2.376 117 K HA 0.691 5.010 4.320 -0.001 0.000 0.257 117 K C -1.118 175.251 176.600 -0.384 0.000 0.939 117 K CA -0.342 55.829 56.287 -0.194 0.000 0.809 117 K CB 1.449 33.892 32.500 -0.094 0.000 1.121 117 K HN 0.749 nan 8.250 nan 0.000 0.425 118 T N -0.244 114.083 114.554 -0.378 0.000 2.896 118 T HA 0.844 5.194 4.350 -0.001 0.000 0.297 118 T C -1.127 173.468 174.700 -0.175 0.000 1.108 118 T CA -1.011 60.883 62.100 -0.343 0.000 1.004 118 T CB 1.870 70.430 68.868 -0.513 0.000 1.159 118 T HN 0.536 nan 8.240 nan 0.000 0.499 119 A N 1.147 123.896 122.820 -0.117 0.000 2.488 119 A HA 0.762 5.081 4.320 -0.001 0.000 0.298 119 A C -1.212 176.351 177.584 -0.035 0.000 1.044 119 A CA -0.770 51.228 52.037 -0.065 0.000 0.693 119 A CB 1.804 20.778 19.000 -0.044 0.000 1.272 119 A HN 0.999 nan 8.150 nan 0.000 0.402 120 V N 1.791 121.697 119.914 -0.014 0.000 2.656 120 V HA 0.618 4.737 4.120 -0.001 0.000 0.307 120 V C -0.193 175.925 176.094 0.039 0.000 1.051 120 V CA -0.641 61.679 62.300 0.034 0.000 0.893 120 V CB 1.950 33.798 31.823 0.042 0.000 0.999 120 V HN 0.900 nan 8.190 nan 0.000 0.426 121 K N 4.390 124.828 120.400 0.063 0.000 2.463 121 K HA 0.641 4.960 4.320 -0.001 0.000 0.255 121 K C -1.126 175.527 176.600 0.088 0.000 0.942 121 K CA -0.651 55.667 56.287 0.051 0.000 0.814 121 K CB 1.478 33.991 32.500 0.021 0.000 1.122 121 K HN 0.621 nan 8.250 nan 0.000 0.425 122 L N 5.980 127.253 121.223 0.083 0.000 2.417 122 L HA 0.437 4.776 4.340 -0.001 0.000 0.268 122 L C 0.476 177.380 176.870 0.057 0.000 1.158 122 L CA -0.450 54.449 54.840 0.098 0.000 0.819 122 L CB 0.330 42.431 42.059 0.069 0.000 1.112 122 L HN 0.628 nan 8.230 nan 0.000 0.458 123 I N -2.018 118.583 120.570 0.052 0.000 3.279 123 I HA 0.429 4.599 4.170 -0.001 0.000 0.315 123 I C -0.463 175.661 176.117 0.011 0.000 1.187 123 I CA -1.020 60.292 61.300 0.019 0.000 0.953 123 I CB 2.022 40.022 38.000 -0.000 0.000 1.279 123 I HN 0.547 nan 8.210 nan 0.000 0.465 124 E N 1.415 121.615 120.200 -0.001 0.000 2.406 124 E HA 0.270 4.620 4.350 -0.001 0.000 0.258 124 E C 0.898 177.492 176.600 -0.009 0.000 1.043 124 E CA 1.115 57.511 56.400 -0.005 0.000 0.929 124 E CB 0.221 29.916 29.700 -0.008 0.000 0.969 124 E HN 1.046 nan 8.360 nan 0.000 0.462 125 G N 2.770 111.565 108.800 -0.008 0.000 2.148 125 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.254 125 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.254 125 G C 0.400 175.294 174.900 -0.009 0.000 0.981 125 G CA 0.086 45.179 45.100 -0.012 0.000 0.670 125 G HN 1.143 nan 8.290 nan 0.000 0.528 126 G N -1.291 107.517 108.800 0.014 0.000 2.399 126 G HA2 0.729 4.688 3.960 -0.001 0.000 0.256 126 G HA3 0.729 4.688 3.960 -0.001 0.000 0.256 126 G C -0.925 174.066 174.900 0.151 0.000 1.236 126 G CA 0.124 45.253 45.100 0.048 0.000 0.914 126 G HN 1.825 nan 8.290 nan 0.000 0.482 127 Y N -1.477 118.804 120.300 -0.033 0.000 2.581 127 Y HA 0.816 5.365 4.550 -0.001 0.000 0.337 127 Y C -0.983 174.903 175.900 -0.024 0.000 1.108 127 Y CA -1.624 56.466 58.100 -0.016 0.000 1.033 127 Y CB 1.265 39.738 38.460 0.021 0.000 1.318 127 Y HN 0.546 nan 8.280 nan 0.000 0.459 128 I N 3.344 123.956 120.570 0.070 0.000 2.354 128 I HA 0.498 4.668 4.170 -0.001 0.000 0.292 128 I C -0.903 175.239 176.117 0.041 0.000 0.989 128 I CA -1.217 60.062 61.300 -0.035 0.000 1.188 128 I CB 1.758 39.719 38.000 -0.065 0.000 1.342 128 I HN 0.473 nan 8.210 nan 0.000 0.457 129 V N 6.029 125.938 119.914 -0.009 0.000 2.398 129 V HA 0.351 4.470 4.120 -0.001 0.000 0.286 129 V C -0.194 175.863 176.094 -0.062 0.000 1.026 129 V CA -0.509 61.806 62.300 0.025 0.000 0.868 129 V CB 1.711 33.584 31.823 0.084 0.000 0.982 129 V HN 0.725 nan 8.190 nan 0.000 0.443 130 E N 3.381 123.551 120.200 -0.050 0.000 2.218 130 E HA 0.758 5.107 4.350 -0.001 0.000 0.263 130 E C -0.866 175.726 176.600 -0.014 0.000 0.879 130 E CA -0.442 55.932 56.400 -0.043 0.000 0.762 130 E CB 1.787 31.477 29.700 -0.016 0.000 1.166 130 E HN 0.864 nan 8.360 nan 0.000 0.415 131 A N 2.768 125.614 122.820 0.044 0.000 2.469 131 A HA 0.908 5.227 4.320 -0.001 0.000 0.299 131 A C -1.416 176.229 177.584 0.101 0.000 1.098 131 A CA -0.361 51.675 52.037 -0.002 0.000 0.737 131 A CB 1.923 20.927 19.000 0.006 0.000 1.312 131 A HN 0.608 nan 8.150 nan 0.000 0.414 132 A N 1.085 123.905 122.820 0.000 0.000 2.359 132 A HA 0.719 5.038 4.320 -0.001 0.000 0.303 132 A C -0.988 176.577 177.584 -0.031 0.000 1.066 132 A CA -0.261 51.735 52.037 -0.069 0.000 0.730 132 A CB 0.500 19.415 19.000 -0.142 0.000 1.211 132 A HN 0.700 nan 8.150 nan 0.000 0.439 133 I N 2.349 122.810 120.570 -0.182 0.000 2.382 133 I HA 0.292 4.462 4.170 -0.001 0.000 0.286 133 I C 0.244 176.140 176.117 -0.369 0.000 1.002 133 I CA -0.546 60.576 61.300 -0.298 0.000 1.135 133 I CB 1.843 39.491 38.000 -0.588 0.000 1.288 133 I HN 0.691 nan 8.210 nan 0.000 0.448 134 K N 6.324 126.594 120.400 -0.217 0.000 2.322 134 K HA 0.161 4.480 4.320 -0.001 0.000 0.283 134 K C -0.799 175.605 176.600 -0.327 0.000 1.042 134 K CA -0.338 55.631 56.287 -0.530 0.000 0.958 134 K CB 0.639 32.905 32.500 -0.390 0.000 0.984 134 K HN 0.393 nan 8.250 nan 0.000 0.473 135 W N 4.256 125.444 121.300 -0.186 0.000 2.193 135 W HA -0.005 4.655 4.660 -0.000 0.000 0.338 135 W C 1.410 177.904 176.519 -0.042 0.000 1.310 135 W CA -0.119 57.185 57.345 -0.069 0.000 1.243 135 W CB 0.501 29.926 29.460 -0.058 0.000 1.165 135 W HN 0.673 nan 8.180 nan 0.000 0.566 136 K N 0.059 120.625 120.400 0.278 0.000 2.262 136 K HA -0.047 4.273 4.320 -0.001 0.000 0.200 136 K C 1.623 178.295 176.600 0.121 0.000 1.058 136 K CA 1.520 57.905 56.287 0.163 0.000 0.974 136 K CB 0.151 32.745 32.500 0.157 0.000 0.910 136 K HN 0.587 nan 8.250 nan 0.000 0.484 137 T N -1.058 113.567 114.554 0.118 0.000 3.043 137 T HA 0.279 4.629 4.350 -0.001 0.000 0.272 137 T C 0.612 175.312 174.700 -0.000 0.000 0.990 137 T CA -0.630 61.499 62.100 0.048 0.000 0.897 137 T CB -0.285 68.597 68.868 0.024 0.000 1.111 137 T HN 0.253 nan 8.240 nan 0.000 0.529 138 I N -3.015 117.544 120.570 -0.018 0.000 2.934 138 I HA 0.920 5.090 4.170 -0.001 0.000 0.306 138 I C -0.767 175.230 176.117 -0.199 0.000 1.110 138 I CA -1.677 59.531 61.300 -0.152 0.000 1.019 138 I CB 2.098 39.911 38.000 -0.311 0.000 1.227 138 I HN -0.130 nan 8.210 nan 0.000 0.434 139 K N 4.113 124.396 120.400 -0.195 0.000 2.606 139 K HA 0.536 4.856 4.320 -0.001 0.000 0.196 139 K C -2.683 173.806 176.600 -0.185 0.000 1.048 139 K CA -1.521 54.687 56.287 -0.131 0.000 1.017 139 K CB -0.436 32.046 32.500 -0.030 0.000 1.413 139 K HN 0.692 nan 8.250 nan 0.000 0.568 140 P HA 0.057 nan 4.420 nan 0.000 0.266 140 P C 0.001 177.257 177.300 -0.073 0.000 1.186 140 P CA 0.604 63.478 63.100 -0.377 0.000 0.767 140 P CB 0.832 32.107 31.700 -0.709 0.000 0.820 141 T N -1.309 113.161 114.554 -0.140 0.000 2.901 141 T HA 0.555 4.905 4.350 -0.001 0.000 0.293 141 T C -3.027 171.654 174.700 -0.031 0.000 1.084 141 T CA -2.711 59.412 62.100 0.038 0.000 1.008 141 T CB 1.011 69.880 68.868 0.001 0.000 1.170 141 T HN 0.069 nan 8.240 nan 0.000 0.509 142 P HA 0.222 nan 4.420 nan 0.000 0.264 142 P C 0.144 177.436 177.300 -0.012 0.000 1.183 142 P CA 0.559 63.740 63.100 0.135 0.000 0.763 142 P CB 0.037 31.839 31.700 0.169 0.000 0.807 143 N N -1.271 117.398 118.700 -0.052 0.000 2.979 143 N HA -0.118 4.621 4.740 -0.001 0.000 0.234 143 N C -0.369 175.067 175.510 -0.124 0.000 0.938 143 N CA 1.029 54.039 53.050 -0.066 0.000 0.961 143 N CB -2.048 36.424 38.487 -0.025 0.000 1.089 143 N HN 0.368 nan 8.380 nan 0.000 0.576 144 T N 1.000 115.420 114.554 -0.223 0.000 2.918 144 T HA 0.435 4.785 4.350 -0.001 0.000 0.302 144 T C 0.533 175.094 174.700 -0.230 0.000 1.045 144 T CA -0.027 61.925 62.100 -0.247 0.000 1.114 144 T CB 1.690 70.334 68.868 -0.375 0.000 0.965 144 T HN -0.034 nan 8.240 nan 0.000 0.540 145 V N 5.016 124.839 119.914 -0.153 0.000 2.531 145 V HA 0.568 4.687 4.120 -0.001 0.000 0.301 145 V C 0.101 176.164 176.094 -0.053 0.000 1.034 145 V CA -0.915 61.333 62.300 -0.087 0.000 0.865 145 V CB 1.168 32.974 31.823 -0.027 0.000 0.995 145 V HN 0.822 nan 8.190 nan 0.000 0.424 146 I N 1.272 121.841 120.570 -0.002 0.000 3.023 146 I HA 1.006 5.176 4.170 -0.001 0.000 0.312 146 I C 0.517 176.755 176.117 0.201 0.000 1.056 146 I CA -0.848 60.499 61.300 0.079 0.000 1.033 146 I CB 2.077 40.152 38.000 0.125 0.000 1.233 146 I HN 0.623 nan 8.210 nan 0.000 0.462 147 G N 1.723 110.680 108.800 0.262 0.000 2.372 147 G HA2 0.559 4.519 3.960 -0.001 0.000 0.283 147 G HA3 0.559 4.519 3.960 -0.001 0.000 0.283 147 G C -1.510 173.708 174.900 0.530 0.000 1.177 147 G CA -0.233 45.102 45.100 0.392 0.000 0.842 147 G HN 0.645 nan 8.290 nan 0.000 0.503 148 F N 1.965 122.129 119.950 0.356 0.000 2.641 148 F HA 0.652 5.179 4.527 -0.001 0.000 0.308 148 F C -1.197 174.775 175.800 0.286 0.000 1.105 148 F CA -1.060 57.076 58.000 0.227 0.000 0.964 148 F CB 2.496 41.623 39.000 0.212 0.000 1.294 148 F HN 0.576 nan 8.300 nan 0.000 0.442 149 N N 3.944 122.094 118.700 -0.917 0.000 2.859 149 N HA 0.570 5.310 4.740 -0.001 0.000 0.250 149 N C -2.276 172.870 175.510 -0.607 0.000 1.341 149 N CA -0.486 52.275 53.050 -0.482 0.000 0.881 149 N CB 2.259 40.579 38.487 -0.278 0.000 1.516 149 N HN 0.848 nan 8.380 nan 0.000 0.503 150 I N 1.040 121.521 120.570 -0.147 0.000 2.534 150 I HA 0.409 4.579 4.170 -0.001 0.000 0.288 150 I C -1.437 174.782 176.117 0.169 0.000 1.077 150 I CA -0.402 60.887 61.300 -0.018 0.000 1.051 150 I CB 1.612 39.608 38.000 -0.008 0.000 1.234 150 I HN 0.568 nan 8.210 nan 0.000 0.425 151 Q N 6.181 126.116 119.800 0.225 0.000 2.342 151 Q HA 0.650 4.990 4.340 -0.001 0.000 0.267 151 Q C -2.022 174.081 176.000 0.171 0.000 1.038 151 Q CA -0.781 55.165 55.803 0.239 0.000 0.832 151 Q CB 2.515 31.481 28.738 0.381 0.000 1.323 151 Q HN 0.576 nan 8.270 nan 0.000 0.448 152 V N 4.027 124.031 119.914 0.151 0.000 2.409 152 V HA 0.382 4.502 4.120 -0.001 0.000 0.291 152 V C -0.518 175.662 176.094 0.144 0.000 1.020 152 V CA -0.987 61.393 62.300 0.135 0.000 0.848 152 V CB 1.535 33.414 31.823 0.093 0.000 0.990 152 V HN 0.747 nan 8.190 nan 0.000 0.430 153 N N 3.008 121.805 118.700 0.161 0.000 2.456 153 N HA 0.366 5.105 4.740 -0.001 0.000 0.288 153 N C -0.962 174.632 175.510 0.140 0.000 1.059 153 N CA -0.394 52.748 53.050 0.152 0.000 0.946 153 N CB 1.990 40.576 38.487 0.165 0.000 1.150 153 N HN 0.690 nan 8.380 nan 0.000 0.479 154 D N 0.682 121.149 120.400 0.111 0.000 2.471 154 D HA 0.515 5.155 4.640 -0.001 0.000 0.245 154 D C -1.212 175.129 176.300 0.069 0.000 1.116 154 D CA -0.489 53.566 54.000 0.092 0.000 0.853 154 D CB 1.156 42.000 40.800 0.074 0.000 1.123 154 D HN 0.521 nan 8.370 nan 0.000 0.540 155 A N 3.464 126.320 122.820 0.060 0.000 2.325 155 A HA 0.634 4.954 4.320 -0.001 0.000 0.333 155 A C 0.189 177.785 177.584 0.020 0.000 1.155 155 A CA -0.808 51.251 52.037 0.036 0.000 0.814 155 A CB 0.811 19.831 19.000 0.033 0.000 1.206 155 A HN 0.692 nan 8.150 nan 0.000 0.482 156 N N 0.548 119.255 118.700 0.011 0.000 2.476 156 N HA 0.154 4.894 4.740 -0.001 0.000 0.287 156 N C 0.786 176.294 175.510 -0.004 0.000 1.262 156 N CA -0.053 52.998 53.050 0.002 0.000 0.980 156 N CB 0.177 38.667 38.487 0.004 0.000 1.163 156 N HN 0.609 nan 8.380 nan 0.000 0.592 157 E N -0.211 119.984 120.200 -0.009 0.000 2.401 157 E HA -0.197 4.153 4.350 -0.001 0.000 0.199 157 E C 0.136 176.732 176.600 -0.008 0.000 1.023 157 E CA 1.251 57.645 56.400 -0.010 0.000 0.859 157 E CB -0.383 29.310 29.700 -0.012 0.000 0.780 157 E HN 0.699 nan 8.360 nan 0.000 0.523 158 K N 0.066 120.462 120.400 -0.006 0.000 2.387 158 K HA 0.198 4.517 4.320 -0.001 0.000 0.198 158 K C 0.827 177.419 176.600 -0.012 0.000 1.022 158 K CA 0.375 56.657 56.287 -0.008 0.000 1.128 158 K CB 0.401 32.897 32.500 -0.006 0.000 0.853 158 K HN 0.267 nan 8.250 nan 0.000 0.523 159 G N 2.064 110.857 108.800 -0.012 0.000 2.160 159 G HA2 -0.306 3.653 3.960 -0.001 0.000 0.251 159 G HA3 -0.306 3.653 3.960 -0.001 0.000 0.251 159 G C -0.386 174.498 174.900 -0.027 0.000 1.008 159 G CA 0.135 45.223 45.100 -0.021 0.000 0.724 159 G HN 0.387 nan 8.290 nan 0.000 0.514 160 Q N -0.804 118.988 119.800 -0.013 0.000 2.282 160 Q HA 0.540 4.880 4.340 -0.001 0.000 0.260 160 Q C 0.328 176.333 176.000 0.007 0.000 0.964 160 Q CA -0.904 54.895 55.803 -0.007 0.000 0.880 160 Q CB 1.743 30.481 28.738 0.000 0.000 1.286 160 Q HN 0.356 nan 8.270 nan 0.000 0.445 161 R N 1.721 122.230 120.500 0.016 0.000 2.316 161 R HA 0.132 4.471 4.340 -0.001 0.000 0.314 161 R C 0.400 176.728 176.300 0.046 0.000 1.069 161 R CA 0.022 56.147 56.100 0.041 0.000 0.959 161 R CB 0.465 30.807 30.300 0.069 0.000 0.987 161 R HN 0.671 nan 8.270 nan 0.000 0.446 162 V N 1.136 121.077 119.914 0.045 0.000 3.605 162 V HA 0.488 4.607 4.120 -0.001 0.000 0.284 162 V C 0.450 176.573 176.094 0.048 0.000 1.386 162 V CA 0.355 62.680 62.300 0.041 0.000 1.053 162 V CB 0.721 32.562 31.823 0.030 0.000 0.857 162 V HN 0.666 nan 8.190 nan 0.000 0.436 163 G N 0.424 109.260 108.800 0.061 0.000 2.701 163 G HA2 0.753 4.713 3.960 -0.001 0.000 0.300 163 G HA3 0.753 4.713 3.960 -0.001 0.000 0.300 163 G C -1.402 173.549 174.900 0.085 0.000 1.410 163 G CA -0.621 44.518 45.100 0.066 0.000 1.014 163 G HN 0.185 nan 8.290 nan 0.000 0.509 164 I N 2.767 123.388 120.570 0.085 0.000 2.531 164 I HA 0.386 4.556 4.170 -0.001 0.000 0.283 164 I C -0.920 175.253 176.117 0.094 0.000 1.083 164 I CA -0.411 60.950 61.300 0.102 0.000 1.071 164 I CB 1.660 39.722 38.000 0.105 0.000 1.210 164 I HN 0.227 nan 8.210 nan 0.000 0.450 165 I N 4.970 125.601 120.570 0.102 0.000 2.569 165 I HA 0.476 4.645 4.170 -0.001 0.000 0.290 165 I C -0.064 176.124 176.117 0.119 0.000 1.088 165 I CA -0.328 61.029 61.300 0.095 0.000 1.047 165 I CB 2.359 40.408 38.000 0.081 0.000 1.237 165 I HN 0.574 nan 8.210 nan 0.000 0.421 166 S N 3.416 119.189 115.700 0.121 0.000 2.811 166 S HA 0.422 4.891 4.470 -0.001 0.000 0.311 166 S C -0.059 174.665 174.600 0.206 0.000 1.152 166 S CA -0.644 57.653 58.200 0.161 0.000 0.864 166 S CB 1.921 65.205 63.200 0.139 0.000 1.226 166 S HN 0.808 nan 8.310 nan 0.000 0.541 167 W N 1.517 122.845 121.300 0.046 0.000 2.444 167 W HA 0.132 4.791 4.660 -0.001 0.000 0.308 167 W C 2.180 178.735 176.519 0.060 0.000 1.183 167 W CA 2.106 59.491 57.345 0.066 0.000 1.340 167 W CB -0.530 28.995 29.460 0.107 0.000 1.138 167 W HN 0.822 nan 8.180 nan 0.000 0.510 168 S N -1.726 113.877 115.700 -0.160 0.000 2.540 168 S HA 0.125 4.595 4.470 -0.001 0.000 0.222 168 S C -0.372 174.125 174.600 -0.173 0.000 1.008 168 S CA -0.016 57.948 58.200 -0.393 0.000 0.939 168 S CB 0.185 63.103 63.200 -0.469 0.000 0.865 168 S HN 0.105 nan 8.310 nan 0.000 0.499 169 D N 2.503 122.859 120.400 -0.073 0.000 2.471 169 D HA 0.423 5.063 4.640 -0.001 0.000 0.245 169 D C -2.305 173.985 176.300 -0.016 0.000 1.116 169 D CA -2.101 51.870 54.000 -0.048 0.000 0.853 169 D CB 2.321 43.092 40.800 -0.049 0.000 1.123 169 D HN 0.023 nan 8.370 nan 0.000 0.540 170 P HA 0.098 nan 4.420 nan 0.000 0.268 170 P C 0.558 177.866 177.300 0.013 0.000 1.329 170 P CA 0.169 63.270 63.100 0.002 0.000 0.899 170 P CB 0.303 31.998 31.700 -0.009 0.000 1.378 171 T N -5.000 109.561 114.554 0.011 0.000 3.044 171 T HA 0.137 4.487 4.350 -0.001 0.000 0.260 171 T C 0.832 175.568 174.700 0.060 0.000 1.019 171 T CA -0.118 61.996 62.100 0.024 0.000 0.921 171 T CB -0.952 67.917 68.868 0.001 0.000 1.053 171 T HN -0.051 nan 8.240 nan 0.000 0.533 172 N N 1.668 120.415 118.700 0.077 0.000 2.740 172 N HA -0.168 4.572 4.740 -0.001 0.000 0.248 172 N C -0.263 175.395 175.510 0.246 0.000 1.062 172 N CA 0.823 53.962 53.050 0.150 0.000 0.704 172 N CB -1.869 36.704 38.487 0.144 0.000 0.968 172 N HN 0.545 nan 8.380 nan 0.000 0.547 173 N N -1.270 117.490 118.700 0.101 0.000 2.170 173 N HA 0.194 4.933 4.740 -0.001 0.000 0.222 173 N C 0.505 175.888 175.510 -0.213 0.000 1.218 173 N CA 0.240 53.252 53.050 -0.064 0.000 0.889 173 N CB 0.417 38.830 38.487 -0.123 0.000 1.083 173 N HN 0.200 nan 8.380 nan 0.000 0.520 174 S N 0.649 116.285 115.700 -0.107 0.000 2.400 174 S HA -0.098 4.372 4.470 -0.001 0.000 0.232 174 S C 1.629 176.241 174.600 0.020 0.000 1.025 174 S CA 0.689 58.729 58.200 -0.267 0.000 0.993 174 S CB -0.216 62.302 63.200 -1.137 0.000 0.808 174 S HN 0.629 nan 8.310 nan 0.000 0.478 175 W N 2.959 124.347 121.300 0.148 0.000 2.611 175 W HA -0.015 4.645 4.660 -0.001 0.000 0.251 175 W C 1.224 177.781 176.519 0.062 0.000 1.265 175 W CA 0.957 58.477 57.345 0.291 0.000 1.295 175 W CB -0.595 28.906 29.460 0.069 0.000 1.129 175 W HN 0.445 nan 8.180 nan 0.000 0.630 176 R N -0.430 119.726 120.500 -0.573 0.000 2.551 176 R HA 0.156 4.496 4.340 -0.001 0.000 0.316 176 R C -0.642 175.564 176.300 -0.156 0.000 0.934 176 R CA -0.094 55.660 56.100 -0.577 0.000 1.117 176 R CB -0.430 29.090 30.300 -1.299 0.000 1.626 176 R HN -0.177 nan 8.270 nan 0.000 0.513 177 D N 1.483 121.778 120.400 -0.175 0.000 2.375 177 D HA 0.325 4.965 4.640 -0.001 0.000 0.259 177 D C -2.092 173.870 176.300 -0.563 0.000 1.235 177 D CA -2.454 51.379 54.000 -0.277 0.000 0.924 177 D CB 2.108 42.742 40.800 -0.275 0.000 1.143 177 D HN -0.175 nan 8.370 nan 0.000 0.529 178 P HA -0.130 nan 4.420 nan 0.000 0.221 178 P C 1.305 177.977 177.300 -1.047 0.000 1.145 178 P CA 0.921 63.057 63.100 -1.607 0.000 0.795 178 P CB 0.214 31.299 31.700 -1.026 0.000 0.775 179 S N -1.334 114.025 115.700 -0.569 0.000 2.547 179 S HA -0.066 4.403 4.470 -0.001 0.000 0.235 179 S C 1.587 176.029 174.600 -0.264 0.000 0.980 179 S CA 0.834 58.832 58.200 -0.336 0.000 0.941 179 S CB -0.705 62.354 63.200 -0.235 0.000 0.763 179 S HN 0.047 nan 8.310 nan 0.000 0.532 180 K N 0.421 120.634 120.400 -0.312 0.000 2.393 180 K HA 0.301 4.621 4.320 -0.001 0.000 0.193 180 K C -0.191 176.437 176.600 0.046 0.000 1.026 180 K CA -0.127 56.080 56.287 -0.133 0.000 1.064 180 K CB -0.221 32.210 32.500 -0.114 0.000 0.833 180 K HN 0.389 nan 8.250 nan 0.000 0.521 181 F N 0.890 120.753 119.950 -0.145 0.000 2.403 181 F HA 0.361 4.888 4.527 -0.001 0.000 0.320 181 F C 1.696 177.468 175.800 -0.047 0.000 1.176 181 F CA -1.446 56.509 58.000 -0.075 0.000 1.206 181 F CB -0.430 38.568 39.000 -0.003 0.000 1.235 181 F HN -0.081 nan 8.300 nan 0.000 0.565 182 G N 0.074 109.023 108.800 0.248 0.000 2.583 182 G HA2 0.303 4.263 3.960 -0.001 0.000 0.280 182 G HA3 0.303 4.263 3.960 -0.001 0.000 0.280 182 G C -0.824 174.290 174.900 0.357 0.000 1.376 182 G CA -0.828 44.313 45.100 0.069 0.000 1.043 182 G HN 0.488 nan 8.290 nan 0.000 0.538 183 N N -0.459 118.452 118.700 0.351 0.000 2.372 183 N HA 0.443 5.183 4.740 -0.001 0.000 0.291 183 N C -1.473 174.270 175.510 0.388 0.000 1.024 183 N CA -0.397 52.844 53.050 0.318 0.000 0.873 183 N CB 2.275 40.868 38.487 0.176 0.000 1.206 183 N HN 0.268 nan 8.380 nan 0.000 0.486 184 L N 1.610 122.990 121.223 0.260 0.000 2.343 184 L HA 0.597 4.937 4.340 -0.001 0.000 0.278 184 L C 0.116 176.993 176.870 0.013 0.000 0.996 184 L CA -0.601 54.301 54.840 0.105 0.000 0.831 184 L CB 0.905 42.944 42.059 -0.033 0.000 1.232 184 L HN 0.583 nan 8.230 nan 0.000 0.413 185 R N 5.525 126.023 120.500 -0.003 0.000 2.254 185 R HA 0.659 4.998 4.340 -0.001 0.000 0.318 185 R C -0.947 175.286 176.300 -0.112 0.000 1.031 185 R CA -0.367 55.702 56.100 -0.051 0.000 0.905 185 R CB 0.150 30.449 30.300 -0.002 0.000 1.050 185 R HN 0.733 nan 8.270 nan 0.000 0.456 186 L N 5.123 126.176 121.223 -0.283 0.000 2.282 186 L HA 0.459 4.798 4.340 -0.001 0.000 0.287 186 L C 0.402 177.169 176.870 -0.171 0.000 1.075 186 L CA -0.453 54.045 54.840 -0.570 0.000 0.839 186 L CB 0.022 41.228 42.059 -1.422 0.000 1.219 186 L HN 0.748 nan 8.230 nan 0.000 0.434 187 I N -0.874 119.855 120.570 0.265 0.000 2.707 187 I HA 0.689 4.858 4.170 -0.001 0.000 0.309 187 I C 0.531 176.970 176.117 0.536 0.000 1.001 187 I CA -0.910 60.590 61.300 0.334 0.000 1.129 187 I CB 1.145 39.259 38.000 0.190 0.000 1.308 187 I HN 0.441 nan 8.210 nan 0.000 0.466 188 K N 0.000 120.605 120.400 0.342 0.000 2.780 188 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 188 K CA 0.000 56.422 56.287 0.224 0.000 0.838 188 K CB 0.000 32.558 32.500 0.097 0.000 1.064 188 K HN 0.000 nan 8.250 nan 0.000 0.543