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 1cxu_1_A DATA FIRST_RESID 56 DATA SEQUENCE GPLQIWQTDF TLEPRMAPRS WLAVTVDTAS SAIVVTQHGR VTSVAAQHHW DATA SEQUENCE ATAIAVLGRP KAIKTDNGSC FTSKSTREWL ARWGIAHTTG IPGNSQGQAM DATA SEQUENCE VERANRLLKD KIRVLAEGDG FMKRIPTSKQ GELLAKAMYA LNH 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 56 G HA2 0.000 nan 3.960 nan 0.000 0.244 56 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 56 G C 0.000 174.913 174.900 0.021 0.000 0.946 56 G CA 0.000 45.119 45.100 0.032 0.000 0.502 57 P HA 0.262 nan 4.420 nan 0.000 0.257 57 P C 0.390 177.672 177.300 -0.029 0.000 1.281 57 P CA 0.241 63.334 63.100 -0.011 0.000 0.826 57 P CB 0.280 31.975 31.700 -0.008 0.000 1.237 58 L N -0.503 120.706 121.223 -0.023 0.000 3.347 58 L HA 0.269 4.609 4.340 0.000 0.000 0.306 58 L C 0.281 177.129 176.870 -0.037 0.000 1.301 58 L CA -0.325 54.493 54.840 -0.036 0.000 0.985 58 L CB 0.342 42.389 42.059 -0.019 0.000 1.400 58 L HN -0.128 nan 8.230 nan 0.000 0.601 59 Q N 1.190 120.961 119.800 -0.047 0.000 2.392 59 Q HA 0.384 4.724 4.340 0.000 0.000 0.262 59 Q C -0.542 175.387 176.000 -0.117 0.000 1.003 59 Q CA 0.463 56.255 55.803 -0.019 0.000 0.888 59 Q CB 1.690 30.461 28.738 0.054 0.000 1.260 59 Q HN 0.292 nan 8.270 nan 0.000 0.435 60 I N 2.013 122.584 120.570 0.002 0.000 2.411 60 I HA 0.300 4.470 4.170 0.000 0.000 0.284 60 I C -0.924 175.318 176.117 0.208 0.000 1.012 60 I CA -0.717 60.585 61.300 0.004 0.000 1.119 60 I CB 0.782 38.790 38.000 0.013 0.000 1.261 60 I HN 0.412 nan 8.210 nan 0.000 0.448 61 W N 4.492 125.770 121.300 -0.036 0.000 2.509 61 W HA 0.536 5.196 4.660 0.000 0.000 0.351 61 W C -0.165 176.354 176.519 0.000 0.000 1.107 61 W CA -0.966 56.372 57.345 -0.011 0.000 1.264 61 W CB 0.730 30.183 29.460 -0.013 0.000 1.312 61 W HN 0.348 nan 8.180 nan 0.000 0.608 62 Q N 0.851 120.798 119.800 0.245 0.000 2.333 62 Q HA 0.580 4.921 4.340 0.000 0.000 0.267 62 Q C -0.671 175.420 176.000 0.152 0.000 1.012 62 Q CA -0.444 55.450 55.803 0.151 0.000 0.824 62 Q CB 2.399 31.188 28.738 0.085 0.000 1.290 62 Q HN 0.193 nan 8.270 nan 0.000 0.449 63 T N 2.085 116.720 114.554 0.134 0.000 2.861 63 T HA 0.499 4.849 4.350 0.000 0.000 0.287 63 T C -1.052 173.643 174.700 -0.008 0.000 1.003 63 T CA -0.739 61.427 62.100 0.109 0.000 0.977 63 T CB 1.223 70.317 68.868 0.377 0.000 0.996 63 T HN 0.733 nan 8.240 nan 0.000 0.448 64 D N 0.718 121.099 120.400 -0.031 0.000 2.752 64 D HA 0.514 5.154 4.640 0.000 0.000 0.313 64 D C -1.467 174.772 176.300 -0.103 0.000 1.225 64 D CA -0.848 53.211 54.000 0.098 0.000 0.976 64 D CB 0.492 41.381 40.800 0.148 0.000 1.443 64 D HN 0.376 nan 8.370 nan 0.000 0.515 65 F N -0.883 119.127 119.950 0.101 0.000 2.508 65 F HA 0.616 5.143 4.527 0.001 0.000 0.325 65 F C 0.543 176.502 175.800 0.265 0.000 1.090 65 F CA -0.548 57.516 58.000 0.105 0.000 0.945 65 F CB 2.651 41.627 39.000 -0.039 0.000 1.156 65 F HN 0.261 nan 8.300 nan 0.000 0.463 66 T N 3.504 118.353 114.554 0.492 0.000 2.912 66 T HA 0.504 4.855 4.350 0.000 0.000 0.299 66 T C -1.766 173.012 174.700 0.129 0.000 1.052 66 T CA -0.556 61.733 62.100 0.316 0.000 0.996 66 T CB 1.041 69.992 68.868 0.138 0.000 1.070 66 T HN 0.454 nan 8.240 nan 0.000 0.465 67 L N 4.182 125.246 121.223 -0.265 0.000 2.265 67 L HA 0.729 5.069 4.340 0.000 0.000 0.288 67 L C -0.338 176.325 176.870 -0.345 0.000 1.058 67 L CA -0.063 54.347 54.840 -0.716 0.000 0.809 67 L CB 0.972 42.386 42.059 -1.076 0.000 1.179 67 L HN 0.662 nan 8.230 nan 0.000 0.429 68 E N 6.769 126.796 120.200 -0.287 0.000 2.675 68 E HA 0.445 4.796 4.350 0.000 0.000 0.236 68 E C -2.328 174.177 176.600 -0.159 0.000 1.059 68 E CA -2.284 54.019 56.400 -0.163 0.000 0.775 68 E CB 1.251 30.899 29.700 -0.087 0.000 1.356 68 E HN 0.385 nan 8.360 nan 0.000 0.403 69 P HA -0.095 nan 4.420 nan 0.000 0.223 69 P C 0.717 177.963 177.300 -0.090 0.000 1.144 69 P CA 0.786 63.806 63.100 -0.132 0.000 0.783 69 P CB 0.228 31.858 31.700 -0.116 0.000 0.771 70 R N -1.149 119.308 120.500 -0.071 0.000 2.200 70 R HA -0.013 4.327 4.340 0.000 0.000 0.234 70 R C 1.425 177.687 176.300 -0.063 0.000 1.127 70 R CA 0.932 57.001 56.100 -0.052 0.000 0.989 70 R CB -0.396 29.889 30.300 -0.025 0.000 0.869 70 R HN 0.224 nan 8.270 nan 0.000 0.459 71 M N -0.093 119.467 119.600 -0.067 0.000 2.419 71 M HA 0.229 4.709 4.480 0.000 0.000 0.252 71 M C 0.102 176.363 176.300 -0.064 0.000 1.143 71 M CA -0.248 55.015 55.300 -0.061 0.000 0.985 71 M CB 0.418 32.990 32.600 -0.046 0.000 1.489 71 M HN -0.046 nan 8.290 nan 0.000 0.484 72 A N 2.111 124.887 122.820 -0.074 0.000 2.425 72 A HA 0.315 4.635 4.320 0.000 0.000 0.242 72 A C -1.133 176.419 177.584 -0.054 0.000 1.077 72 A CA -0.753 51.245 52.037 -0.065 0.000 0.781 72 A CB -0.238 18.719 19.000 -0.072 0.000 1.020 72 A HN 0.204 nan 8.150 nan 0.000 0.494 73 P HA -0.051 nan 4.420 nan 0.000 0.225 73 P C 0.307 177.607 177.300 -0.000 0.000 1.156 73 P CA 0.805 63.893 63.100 -0.020 0.000 0.787 73 P CB 0.136 31.831 31.700 -0.009 0.000 0.802 74 R N 0.883 121.383 120.500 -0.001 0.000 4.138 74 R HA 0.174 4.514 4.340 0.000 0.000 0.206 74 R C 1.022 177.335 176.300 0.021 0.000 1.667 74 R CA 0.005 56.122 56.100 0.028 0.000 1.481 74 R CB -0.454 29.848 30.300 0.003 0.000 1.388 74 R HN 0.207 nan 8.270 nan 0.000 0.776 75 S N -1.156 114.539 115.700 -0.008 0.000 2.593 75 S HA 0.030 4.500 4.470 0.000 0.000 0.217 75 S C 0.098 174.623 174.600 -0.124 0.000 0.966 75 S CA -0.508 57.632 58.200 -0.101 0.000 0.914 75 S CB 0.096 63.170 63.200 -0.210 0.000 0.776 75 S HN 0.416 nan 8.310 nan 0.000 0.523 76 W N 2.338 123.680 121.300 0.070 0.000 2.342 76 W HA 0.522 5.182 4.660 0.000 0.000 0.310 76 W C -0.454 176.194 176.519 0.216 0.000 1.128 76 W CA -0.902 56.527 57.345 0.140 0.000 1.322 76 W CB 0.544 30.080 29.460 0.126 0.000 1.251 76 W HN 0.086 nan 8.180 nan 0.000 0.439 77 L N 4.662 126.117 121.223 0.388 0.000 2.276 77 L HA 0.557 4.897 4.340 0.000 0.000 0.286 77 L C 0.595 177.542 176.870 0.128 0.000 1.061 77 L CA -0.852 54.122 54.840 0.225 0.000 0.807 77 L CB 0.623 42.734 42.059 0.088 0.000 1.177 77 L HN 0.413 nan 8.230 nan 0.000 0.429 78 A N 4.447 127.203 122.820 -0.105 0.000 2.289 78 A HA 0.680 5.000 4.320 0.000 0.000 0.298 78 A C -0.405 176.751 177.584 -0.713 0.000 1.208 78 A CA -0.397 51.103 52.037 -0.895 0.000 0.845 78 A CB 0.890 19.051 19.000 -1.399 0.000 1.125 78 A HN 0.454 nan 8.150 nan 0.000 0.517 79 V N 2.569 122.115 119.914 -0.612 0.000 2.531 79 V HA 0.555 4.676 4.120 0.000 0.000 0.301 79 V C 0.023 176.038 176.094 -0.132 0.000 1.034 79 V CA -0.345 61.815 62.300 -0.233 0.000 0.865 79 V CB 1.887 33.646 31.823 -0.107 0.000 0.995 79 V HN 0.922 nan 8.190 nan 0.000 0.424 80 T N 4.106 118.678 114.554 0.029 0.000 2.841 80 T HA 0.668 5.018 4.350 0.000 0.000 0.283 80 T C -0.562 174.061 174.700 -0.128 0.000 1.000 80 T CA -0.375 61.725 62.100 0.002 0.000 0.977 80 T CB 1.762 70.604 68.868 -0.044 0.000 0.979 80 T HN 0.400 nan 8.240 nan 0.000 0.446 81 V N 2.636 122.493 119.914 -0.096 0.000 2.555 81 V HA 0.413 4.533 4.120 0.000 0.000 0.302 81 V C -0.156 175.877 176.094 -0.102 0.000 1.038 81 V CA -1.086 61.152 62.300 -0.103 0.000 0.887 81 V CB 1.882 33.688 31.823 -0.027 0.000 0.991 81 V HN 0.873 nan 8.190 nan 0.000 0.434 82 D N 2.710 123.036 120.400 -0.123 0.000 2.325 82 D HA 0.193 4.833 4.640 0.000 0.000 0.251 82 D C 1.480 177.834 176.300 0.091 0.000 1.196 82 D CA 0.425 54.457 54.000 0.054 0.000 0.866 82 D CB 1.669 42.509 40.800 0.068 0.000 1.101 82 D HN 0.776 nan 8.370 nan 0.000 0.476 83 T N 1.430 116.067 114.554 0.138 0.000 2.788 83 T HA -0.162 4.189 4.350 0.000 0.000 0.268 83 T C 1.822 176.559 174.700 0.061 0.000 1.044 83 T CA 0.896 63.046 62.100 0.083 0.000 1.139 83 T CB -0.296 68.620 68.868 0.081 0.000 0.867 83 T HN 0.350 nan 8.240 nan 0.000 0.454 84 A N 1.952 124.813 122.820 0.069 0.000 1.897 84 A HA 0.083 4.403 4.320 0.000 0.000 0.215 84 A C 2.664 180.269 177.584 0.035 0.000 1.181 84 A CA 1.802 53.867 52.037 0.047 0.000 0.620 84 A CB -0.737 18.291 19.000 0.047 0.000 0.821 84 A HN 0.720 nan 8.150 nan 0.000 0.443 85 S N -2.947 112.776 115.700 0.038 0.000 2.503 85 S HA 0.175 4.645 4.470 0.000 0.000 0.215 85 S C 0.919 175.523 174.600 0.007 0.000 1.003 85 S CA 1.018 59.230 58.200 0.021 0.000 0.910 85 S CB -0.005 63.209 63.200 0.023 0.000 0.790 85 S HN 0.766 nan 8.310 nan 0.000 0.514 86 S N 0.212 115.917 115.700 0.008 0.000 3.084 86 S HA -0.152 4.318 4.470 0.000 0.000 0.277 86 S C 0.515 175.101 174.600 -0.025 0.000 1.295 86 S CA 0.508 58.705 58.200 -0.005 0.000 1.170 86 S CB -2.239 60.958 63.200 -0.004 0.000 1.412 86 S HN 1.350 nan 8.310 nan 0.000 0.669 87 A N 0.419 123.219 122.820 -0.033 0.000 2.498 87 A HA 0.544 4.864 4.320 0.000 0.000 0.239 87 A C 0.209 177.738 177.584 -0.092 0.000 1.068 87 A CA 0.423 52.428 52.037 -0.054 0.000 0.766 87 A CB 0.088 19.057 19.000 -0.052 0.000 1.003 87 A HN 0.505 nan 8.150 nan 0.000 0.497 88 I N 1.891 122.413 120.570 -0.081 0.000 2.441 88 I HA 0.417 4.587 4.170 0.000 0.000 0.295 88 I C -0.582 175.479 176.117 -0.094 0.000 0.994 88 I CA -0.662 60.584 61.300 -0.089 0.000 1.144 88 I CB 2.092 40.063 38.000 -0.047 0.000 1.314 88 I HN 0.316 nan 8.210 nan 0.000 0.445 89 V N 6.530 126.373 119.914 -0.119 0.000 2.555 89 V HA 0.543 4.663 4.120 0.000 0.000 0.302 89 V C -0.553 175.565 176.094 0.040 0.000 1.038 89 V CA -0.748 61.503 62.300 -0.083 0.000 0.887 89 V CB 2.231 33.932 31.823 -0.203 0.000 0.991 89 V HN 0.469 nan 8.190 nan 0.000 0.434 90 V N 4.801 124.750 119.914 0.059 0.000 2.709 90 V HA 0.901 5.021 4.120 0.000 0.000 0.308 90 V C -0.244 175.915 176.094 0.109 0.000 1.062 90 V CA 0.107 62.464 62.300 0.095 0.000 0.901 90 V CB 2.612 34.456 31.823 0.035 0.000 1.003 90 V HN 1.103 nan 8.190 nan 0.000 0.425 91 T N 3.017 117.671 114.554 0.168 0.000 2.906 91 T HA 0.641 4.991 4.350 0.000 0.000 0.295 91 T C -0.830 173.846 174.700 -0.041 0.000 1.075 91 T CA -0.776 61.378 62.100 0.090 0.000 1.005 91 T CB 2.006 71.010 68.868 0.226 0.000 1.136 91 T HN 0.717 nan 8.240 nan 0.000 0.498 92 Q N 1.016 120.673 119.800 -0.237 0.000 2.245 92 Q HA 0.450 4.791 4.340 0.000 0.000 0.256 92 Q C -0.727 174.923 176.000 -0.583 0.000 0.942 92 Q CA -0.876 54.789 55.803 -0.231 0.000 0.896 92 Q CB 1.137 29.800 28.738 -0.124 0.000 1.272 92 Q HN 0.661 nan 8.270 nan 0.000 0.442 93 H N 0.097 119.263 119.070 0.160 0.000 2.930 93 H HA 0.176 4.732 4.556 0.000 0.000 0.371 93 H C 0.438 175.872 175.328 0.177 0.000 1.169 93 H CA -0.448 55.700 56.048 0.167 0.000 1.157 93 H CB 2.052 31.936 29.762 0.204 0.000 1.789 93 H HN 0.928 nan 8.280 nan 0.000 0.547 94 G N 1.142 110.069 108.800 0.211 0.000 2.464 94 G HA2 -0.014 3.946 3.960 0.000 0.000 0.217 94 G HA3 -0.014 3.946 3.960 0.000 0.000 0.217 94 G C 0.561 175.591 174.900 0.217 0.000 1.138 94 G CA 0.277 45.483 45.100 0.176 0.000 0.793 94 G HN 0.347 nan 8.290 nan 0.000 0.539 95 R N -1.248 119.318 120.500 0.111 0.000 2.740 95 R HA 0.443 4.783 4.340 0.000 0.000 0.273 95 R C -1.588 174.442 176.300 -0.449 0.000 0.998 95 R CA -0.796 55.239 56.100 -0.107 0.000 0.900 95 R CB 2.539 32.766 30.300 -0.121 0.000 1.223 95 R HN -0.068 nan 8.270 nan 0.000 0.466 96 V N 2.416 121.767 119.914 -0.937 0.000 2.372 96 V HA 0.265 4.385 4.120 0.000 0.000 0.261 96 V C 0.260 175.819 176.094 -0.891 0.000 1.055 96 V CA -0.063 61.428 62.300 -1.348 0.000 0.930 96 V CB 0.445 31.175 31.823 -1.822 0.000 1.031 96 V HN 0.944 nan 8.190 nan 0.000 0.479 97 T N 0.418 114.531 114.554 -0.736 0.000 2.883 97 T HA 0.363 4.714 4.350 0.000 0.000 0.296 97 T C 0.980 175.394 174.700 -0.477 0.000 1.117 97 T CA -0.187 61.614 62.100 -0.499 0.000 1.006 97 T CB 1.784 70.446 68.868 -0.342 0.000 1.191 97 T HN 0.230 nan 8.240 nan 0.000 0.508 98 S N 0.269 115.754 115.700 -0.358 0.000 2.365 98 S HA -0.137 4.334 4.470 0.000 0.000 0.225 98 S C 2.135 176.534 174.600 -0.335 0.000 1.039 98 S CA 1.488 59.512 58.200 -0.293 0.000 1.033 98 S CB -0.616 62.489 63.200 -0.159 0.000 0.887 98 S HN 0.582 nan 8.310 nan 0.000 0.447 99 V N 1.840 121.555 119.914 -0.332 0.000 2.407 99 V HA -0.190 3.930 4.120 0.000 0.000 0.248 99 V C 2.588 178.306 176.094 -0.626 0.000 1.055 99 V CA 1.590 63.619 62.300 -0.451 0.000 1.049 99 V CB -1.182 30.416 31.823 -0.377 0.000 0.662 99 V HN 0.552 nan 8.190 nan 0.000 0.455 100 A N -0.025 122.507 122.820 -0.481 0.000 1.898 100 A HA -0.086 4.234 4.320 0.000 0.000 0.216 100 A C 2.444 179.728 177.584 -0.501 0.000 1.181 100 A CA 1.911 53.674 52.037 -0.458 0.000 0.620 100 A CB -0.726 18.022 19.000 -0.419 0.000 0.819 100 A HN 0.556 nan 8.150 nan 0.000 0.442 101 A N -0.486 122.068 122.820 -0.443 0.000 1.908 101 A HA -0.243 4.078 4.320 0.000 0.000 0.218 101 A C 2.120 179.177 177.584 -0.879 0.000 1.181 101 A CA 1.816 53.435 52.037 -0.696 0.000 0.627 101 A CB -0.606 17.979 19.000 -0.691 0.000 0.818 101 A HN 0.658 nan 8.150 nan 0.000 0.445 102 Q N -1.375 117.987 119.800 -0.730 0.000 2.079 102 Q HA -0.182 4.158 4.340 0.000 0.000 0.200 102 Q C 2.087 177.859 176.000 -0.379 0.000 0.974 102 Q CA 1.557 56.783 55.803 -0.962 0.000 0.840 102 Q CB -0.318 27.714 28.738 -1.175 0.000 0.898 102 Q HN 0.765 nan 8.270 nan 0.000 0.430 103 H N -0.720 118.221 119.070 -0.216 0.000 2.352 103 H HA -0.147 4.410 4.556 0.000 0.000 0.299 103 H C 1.937 177.298 175.328 0.056 0.000 1.097 103 H CA 1.779 57.838 56.048 0.019 0.000 1.311 103 H CB -0.515 29.313 29.762 0.110 0.000 1.377 103 H HN 0.417 nan 8.280 nan 0.000 0.504 104 H N -0.246 118.821 119.070 -0.005 0.000 2.293 104 H HA -0.167 4.389 4.556 0.000 0.000 0.300 104 H C 1.742 177.078 175.328 0.013 0.000 1.082 104 H CA 1.893 57.909 56.048 -0.054 0.000 1.308 104 H CB -0.330 29.221 29.762 -0.352 0.000 1.375 104 H HN 0.228 nan 8.280 nan 0.000 0.495 105 W N 0.741 121.952 121.300 -0.148 0.000 2.374 105 W HA -0.000 4.660 4.660 0.000 0.000 0.288 105 W C 2.748 179.288 176.519 0.036 0.000 1.218 105 W CA 1.282 58.583 57.345 -0.073 0.000 1.245 105 W CB -1.185 28.266 29.460 -0.015 0.000 1.126 105 W HN 0.447 nan 8.180 nan 0.000 0.545 106 A N 0.249 123.264 122.820 0.325 0.000 1.908 106 A HA -0.204 4.117 4.320 0.000 0.000 0.218 106 A C 2.050 179.723 177.584 0.149 0.000 1.181 106 A CA 2.615 54.840 52.037 0.313 0.000 0.627 106 A CB -1.153 18.107 19.000 0.432 0.000 0.818 106 A HN 0.211 nan 8.150 nan 0.000 0.445 107 T N 0.301 114.903 114.554 0.079 0.000 2.708 107 T HA -0.037 4.313 4.350 0.000 0.000 0.266 107 T C 2.225 176.904 174.700 -0.036 0.000 1.037 107 T CA 1.662 63.769 62.100 0.012 0.000 1.146 107 T CB -0.484 68.372 68.868 -0.020 0.000 0.865 107 T HN 0.610 nan 8.240 nan 0.000 0.435 108 A N 0.979 123.722 122.820 -0.127 0.000 1.933 108 A HA -0.022 4.298 4.320 0.000 0.000 0.218 108 A C 2.269 179.898 177.584 0.075 0.000 1.175 108 A CA 1.177 53.106 52.037 -0.180 0.000 0.628 108 A CB -0.787 17.938 19.000 -0.459 0.000 0.814 108 A HN 0.545 nan 8.150 nan 0.000 0.444 109 I N -0.382 120.303 120.570 0.190 0.000 2.315 109 I HA -0.251 3.919 4.170 0.000 0.000 0.248 109 I C 2.854 179.029 176.117 0.097 0.000 1.117 109 I CA 0.977 62.364 61.300 0.146 0.000 1.404 109 I CB -0.239 37.659 38.000 -0.171 0.000 1.071 109 I HN 0.353 nan 8.210 nan 0.000 0.419 110 A N 0.086 122.953 122.820 0.077 0.000 2.015 110 A HA -0.078 4.242 4.320 0.000 0.000 0.219 110 A C 2.336 179.956 177.584 0.059 0.000 1.163 110 A CA 1.296 53.379 52.037 0.077 0.000 0.646 110 A CB -0.513 18.531 19.000 0.074 0.000 0.806 110 A HN 0.261 nan 8.150 nan 0.000 0.448 111 V N -0.831 119.106 119.914 0.039 0.000 2.500 111 V HA -0.028 4.092 4.120 0.000 0.000 0.243 111 V C 2.152 178.270 176.094 0.040 0.000 1.039 111 V CA 1.546 63.859 62.300 0.022 0.000 1.053 111 V CB -0.371 31.439 31.823 -0.022 0.000 0.695 111 V HN 0.529 nan 8.190 nan 0.000 0.463 112 L N -0.732 120.534 121.223 0.071 0.000 2.609 112 L HA 0.590 4.930 4.340 0.000 0.000 0.230 112 L C 1.030 178.010 176.870 0.183 0.000 1.087 112 L CA 0.672 55.585 54.840 0.121 0.000 0.874 112 L CB 0.187 42.332 42.059 0.142 0.000 1.114 112 L HN 0.508 nan 8.230 nan 0.000 0.488 113 G N 1.093 110.002 108.800 0.180 0.000 2.603 113 G HA2 -0.191 3.770 3.960 0.000 0.000 0.686 113 G HA3 -0.191 3.770 3.960 0.000 0.000 0.686 113 G C -0.776 174.196 174.900 0.120 0.000 1.286 113 G CA -0.797 44.384 45.100 0.136 0.000 0.871 113 G HN 0.141 nan 8.290 nan 0.000 0.568 114 R N 1.334 121.838 120.500 0.007 0.000 2.267 114 R HA 0.485 4.825 4.340 0.000 0.000 0.319 114 R C -1.697 174.434 176.300 -0.281 0.000 1.067 114 R CA -1.112 54.902 56.100 -0.144 0.000 0.936 114 R CB 0.631 30.919 30.300 -0.019 0.000 1.006 114 R HN 0.483 nan 8.270 nan 0.000 0.452 115 P HA 0.152 nan 4.420 nan 0.000 0.278 115 P C -0.519 176.497 177.300 -0.473 0.000 1.258 115 P CA -0.527 62.126 63.100 -0.745 0.000 0.811 115 P CB 1.109 31.770 31.700 -1.731 0.000 1.063 116 K N -0.100 120.098 120.400 -0.338 0.000 2.167 116 K HA 0.231 4.551 4.320 0.000 0.000 0.203 116 K C 0.891 177.352 176.600 -0.232 0.000 1.052 116 K CA 0.836 56.989 56.287 -0.224 0.000 0.956 116 K CB -0.288 32.127 32.500 -0.142 0.000 0.735 116 K HN 0.663 nan 8.250 nan 0.000 0.451 117 A N 0.373 123.020 122.820 -0.288 0.000 2.612 117 A HA 0.704 5.024 4.320 0.000 0.000 0.293 117 A C -1.385 176.047 177.584 -0.254 0.000 1.075 117 A CA -0.716 51.188 52.037 -0.221 0.000 0.680 117 A CB 1.246 20.180 19.000 -0.112 0.000 1.279 117 A HN 0.055 nan 8.150 nan 0.000 0.411 118 I N 1.025 121.486 120.570 -0.182 0.000 2.533 118 I HA 0.351 4.521 4.170 0.000 0.000 0.290 118 I C -0.473 175.674 176.117 0.050 0.000 1.056 118 I CA -0.495 60.738 61.300 -0.112 0.000 1.057 118 I CB 2.421 40.214 38.000 -0.345 0.000 1.240 118 I HN 0.575 nan 8.210 nan 0.000 0.423 119 K N 4.546 124.989 120.400 0.071 0.000 2.185 119 K HA 0.659 4.980 4.320 0.000 0.000 0.269 119 K C -0.265 176.353 176.600 0.030 0.000 0.987 119 K CA -0.583 55.742 56.287 0.064 0.000 0.865 119 K CB 1.979 34.502 32.500 0.039 0.000 1.090 119 K HN 0.747 nan 8.250 nan 0.000 0.450 120 T N -1.680 112.866 114.554 -0.013 0.000 2.804 120 T HA 0.315 4.665 4.350 0.000 0.000 0.290 120 T C -0.454 174.219 174.700 -0.044 0.000 1.099 120 T CA -1.000 60.983 62.100 -0.195 0.000 1.011 120 T CB 1.301 69.725 68.868 -0.740 0.000 1.291 120 T HN 0.572 nan 8.240 nan 0.000 0.523 121 D N 0.063 120.487 120.400 0.040 0.000 2.469 121 D HA 0.211 4.851 4.640 0.000 0.000 0.278 121 D C 0.483 176.923 176.300 0.234 0.000 1.231 121 D CA -0.619 53.469 54.000 0.148 0.000 1.075 121 D CB 0.028 40.936 40.800 0.181 0.000 1.121 121 D HN 0.633 nan 8.370 nan 0.000 0.571 122 N N -1.665 117.145 118.700 0.183 0.000 2.320 122 N HA 0.215 4.956 4.740 0.000 0.000 0.237 122 N C 0.604 176.214 175.510 0.165 0.000 1.129 122 N CA -0.526 52.625 53.050 0.169 0.000 0.854 122 N CB 0.095 38.635 38.487 0.088 0.000 1.083 122 N HN 0.471 nan 8.380 nan 0.000 0.504 123 G N -0.019 108.903 108.800 0.204 0.000 2.636 123 G HA2 0.190 4.151 3.960 0.000 0.000 0.246 123 G HA3 0.190 4.151 3.960 0.000 0.000 0.246 123 G C 1.013 175.917 174.900 0.006 0.000 1.216 123 G CA 0.007 45.144 45.100 0.062 0.000 0.854 123 G HN 0.298 nan 8.290 nan 0.000 0.572 124 S N -1.066 114.581 115.700 -0.089 0.000 2.400 124 S HA -0.272 4.198 4.470 0.000 0.000 0.232 124 S C 2.320 176.828 174.600 -0.154 0.000 1.025 124 S CA 1.736 59.877 58.200 -0.099 0.000 0.993 124 S CB -1.087 62.036 63.200 -0.129 0.000 0.808 124 S HN 1.129 nan 8.310 nan 0.000 0.478 125 C N -0.954 118.138 119.300 -0.347 0.000 2.500 125 C HA 0.392 4.852 4.460 0.000 0.000 0.273 125 C C 1.861 176.661 174.990 -0.318 0.000 1.428 125 C CA -0.566 58.178 59.018 -0.456 0.000 1.766 125 C CB -1.895 25.378 27.740 -0.778 0.000 1.817 125 C HN 0.411 nan 8.230 nan 0.000 0.543 126 F N 2.224 122.217 119.950 0.071 0.000 2.678 126 F HA 0.160 4.687 4.527 0.000 0.000 0.291 126 F C 2.504 178.465 175.800 0.268 0.000 1.123 126 F CA 1.192 59.318 58.000 0.211 0.000 1.395 126 F CB -0.807 38.363 39.000 0.283 0.000 1.121 126 F HN 0.344 nan 8.300 nan 0.000 0.592 127 T N -2.709 112.026 114.554 0.303 0.000 3.086 127 T HA 0.129 4.479 4.350 0.000 0.000 0.250 127 T C 0.890 175.681 174.700 0.152 0.000 1.074 127 T CA 0.166 62.400 62.100 0.223 0.000 0.988 127 T CB -0.725 68.227 68.868 0.140 0.000 0.988 127 T HN 0.081 nan 8.240 nan 0.000 0.530 128 S N 0.811 116.584 115.700 0.123 0.000 2.579 128 S HA 0.285 4.755 4.470 0.000 0.000 0.275 128 S C 1.189 175.854 174.600 0.108 0.000 1.345 128 S CA -0.805 57.442 58.200 0.078 0.000 1.031 128 S CB 1.410 64.628 63.200 0.029 0.000 0.892 128 S HN 0.286 nan 8.310 nan 0.000 0.529 129 K N 0.882 121.331 120.400 0.081 0.000 2.103 129 K HA -0.135 4.186 4.320 0.000 0.000 0.207 129 K C 2.383 179.051 176.600 0.114 0.000 1.048 129 K CA 1.425 57.767 56.287 0.090 0.000 0.930 129 K CB -0.573 31.966 32.500 0.064 0.000 0.716 129 K HN 0.699 nan 8.250 nan 0.000 0.444 130 S N -0.166 115.594 115.700 0.100 0.000 2.353 130 S HA -0.152 4.318 4.470 0.000 0.000 0.222 130 S C 1.835 176.557 174.600 0.204 0.000 1.035 130 S CA 2.157 60.433 58.200 0.126 0.000 1.025 130 S CB -0.338 62.902 63.200 0.068 0.000 0.902 130 S HN 0.385 nan 8.310 nan 0.000 0.440 131 T N 1.667 116.334 114.554 0.187 0.000 2.857 131 T HA -0.008 4.342 4.350 0.000 0.000 0.266 131 T C 1.922 176.817 174.700 0.325 0.000 1.048 131 T CA 1.174 63.444 62.100 0.283 0.000 1.139 131 T CB -0.276 68.757 68.868 0.275 0.000 0.874 131 T HN 0.432 nan 8.240 nan 0.000 0.455 132 R N 1.059 121.712 120.500 0.255 0.000 2.081 132 R HA -0.155 4.185 4.340 0.000 0.000 0.235 132 R C 2.355 178.784 176.300 0.215 0.000 1.131 132 R CA 1.845 58.087 56.100 0.236 0.000 0.960 132 R CB -0.162 30.250 30.300 0.186 0.000 0.856 132 R HN 0.277 nan 8.270 nan 0.000 0.436 133 E N -0.232 120.091 120.200 0.206 0.000 2.106 133 E HA -0.207 4.143 4.350 0.000 0.000 0.192 133 E C 1.595 178.337 176.600 0.237 0.000 0.984 133 E CA 1.511 58.019 56.400 0.180 0.000 0.806 133 E CB -0.528 29.261 29.700 0.148 0.000 0.750 133 E HN 0.510 nan 8.360 nan 0.000 0.458 134 W N 0.501 121.892 121.300 0.152 0.000 2.358 134 W HA -0.121 4.539 4.660 0.000 0.000 0.303 134 W C 1.687 178.358 176.519 0.253 0.000 1.208 134 W CA 1.698 59.178 57.345 0.223 0.000 1.274 134 W CB -0.175 29.446 29.460 0.270 0.000 1.138 134 W HN 0.107 nan 8.180 nan 0.000 0.515 135 L N 0.358 121.886 121.223 0.509 0.000 2.083 135 L HA -0.187 4.153 4.340 0.000 0.000 0.209 135 L C 2.711 179.643 176.870 0.104 0.000 1.083 135 L CA 1.360 56.359 54.840 0.266 0.000 0.752 135 L CB -1.299 40.843 42.059 0.137 0.000 0.899 135 L HN 0.096 nan 8.230 nan 0.000 0.433 136 A N -0.038 122.843 122.820 0.101 0.000 1.930 136 A HA -0.227 4.093 4.320 0.000 0.000 0.217 136 A C 2.446 180.014 177.584 -0.026 0.000 1.175 136 A CA 1.512 53.571 52.037 0.036 0.000 0.627 136 A CB -0.583 18.447 19.000 0.048 0.000 0.815 136 A HN 0.349 nan 8.150 nan 0.000 0.443 137 R N -1.616 118.845 120.500 -0.065 0.000 2.105 137 R HA -0.209 4.131 4.340 0.000 0.000 0.239 137 R C 1.590 177.695 176.300 -0.325 0.000 1.135 137 R CA 1.932 57.907 56.100 -0.208 0.000 0.967 137 R CB -0.320 29.811 30.300 -0.283 0.000 0.861 137 R HN 0.682 nan 8.270 nan 0.000 0.442 138 W N -0.183 120.909 121.300 -0.346 0.000 3.139 138 W HA 0.244 4.904 4.660 0.000 0.000 0.260 138 W C 1.014 177.398 176.519 -0.224 0.000 1.312 138 W CA 0.713 57.853 57.345 -0.342 0.000 1.606 138 W CB 0.410 29.570 29.460 -0.500 0.000 1.118 138 W HN 0.420 nan 8.180 nan 0.000 0.675 139 G N 1.489 110.293 108.800 0.006 0.000 2.221 139 G HA2 -0.319 3.642 3.960 0.000 0.000 0.265 139 G HA3 -0.319 3.642 3.960 0.000 0.000 0.265 139 G C -0.221 174.662 174.900 -0.028 0.000 1.041 139 G CA -0.159 44.932 45.100 -0.015 0.000 0.807 139 G HN 0.226 nan 8.290 nan 0.000 0.502 140 I N 0.848 121.396 120.570 -0.038 0.000 2.354 140 I HA 0.600 4.770 4.170 0.000 0.000 0.292 140 I C 0.885 176.949 176.117 -0.089 0.000 0.989 140 I CA -0.622 60.604 61.300 -0.123 0.000 1.188 140 I CB 1.696 39.558 38.000 -0.230 0.000 1.342 140 I HN 0.297 nan 8.210 nan 0.000 0.457 141 A N 6.281 129.048 122.820 -0.089 0.000 2.366 141 A HA 0.338 4.658 4.320 0.000 0.000 0.249 141 A C -0.510 177.083 177.584 0.015 0.000 1.084 141 A CA 0.038 52.056 52.037 -0.031 0.000 0.794 141 A CB 0.324 19.299 19.000 -0.042 0.000 1.034 141 A HN 0.889 nan 8.150 nan 0.000 0.491 142 H N 0.071 119.095 119.070 -0.076 0.000 2.966 142 H HA 0.496 5.052 4.556 0.000 0.000 0.347 142 H C -1.127 174.180 175.328 -0.035 0.000 1.048 142 H CA 0.007 56.012 56.048 -0.071 0.000 1.295 142 H CB 1.621 31.356 29.762 -0.046 0.000 1.744 142 H HN 0.839 nan 8.280 nan 0.000 0.513 143 T N 1.964 116.415 114.554 -0.170 0.000 2.863 143 T HA 0.473 4.823 4.350 0.000 0.000 0.285 143 T C 0.104 174.624 174.700 -0.300 0.000 1.009 143 T CA -0.755 61.201 62.100 -0.240 0.000 0.989 143 T CB 2.010 70.820 68.868 -0.097 0.000 1.004 143 T HN 0.606 nan 8.240 nan 0.000 0.455 144 T N -0.583 113.815 114.554 -0.261 0.000 2.942 144 T HA 0.915 5.265 4.350 0.000 0.000 0.289 144 T C 0.248 174.918 174.700 -0.051 0.000 1.044 144 T CA -0.449 61.570 62.100 -0.135 0.000 1.023 144 T CB 1.618 70.432 68.868 -0.090 0.000 1.123 144 T HN 1.297 nan 8.240 nan 0.000 0.512 145 G N 0.220 109.018 108.800 -0.003 0.000 2.619 145 G HA2 0.559 4.519 3.960 0.000 0.000 0.305 145 G HA3 0.559 4.519 3.960 0.000 0.000 0.305 145 G C -1.646 173.275 174.900 0.036 0.000 1.330 145 G CA -0.965 44.142 45.100 0.011 0.000 0.789 145 G HN 0.788 nan 8.290 nan 0.000 0.487 146 I N 1.785 122.374 120.570 0.032 0.000 2.575 146 I HA 0.323 4.493 4.170 0.000 0.000 0.285 146 I C -1.814 174.335 176.117 0.052 0.000 1.085 146 I CA -1.944 59.381 61.300 0.042 0.000 1.403 146 I CB 1.296 39.315 38.000 0.032 0.000 1.409 146 I HN 0.093 nan 8.210 nan 0.000 0.557 147 P HA 0.044 nan 4.420 nan 0.000 0.259 147 P C 0.625 177.960 177.300 0.058 0.000 1.163 147 P CA 1.005 64.150 63.100 0.074 0.000 0.760 147 P CB 0.211 31.955 31.700 0.074 0.000 0.762 148 G N 2.486 111.322 108.800 0.060 0.000 2.184 148 G HA2 -0.297 3.663 3.960 0.000 0.000 0.264 148 G HA3 -0.297 3.663 3.960 0.000 0.000 0.264 148 G C 0.197 175.120 174.900 0.038 0.000 0.975 148 G CA 0.214 45.343 45.100 0.048 0.000 0.642 148 G HN 0.840 nan 8.290 nan 0.000 0.536 149 N N 0.268 118.989 118.700 0.036 0.000 2.454 149 N HA 0.367 5.107 4.740 0.000 0.000 0.260 149 N C 1.450 176.975 175.510 0.026 0.000 1.218 149 N CA 0.989 54.056 53.050 0.027 0.000 0.904 149 N CB 1.203 39.704 38.487 0.024 0.000 1.065 149 N HN 0.552 nan 8.380 nan 0.000 0.462 150 S N 1.729 117.442 115.700 0.022 0.000 2.402 150 S HA -0.285 4.185 4.470 0.000 0.000 0.229 150 S C 1.572 176.184 174.600 0.020 0.000 1.021 150 S CA 0.853 59.066 58.200 0.021 0.000 0.974 150 S CB -0.539 62.672 63.200 0.018 0.000 0.800 150 S HN 0.768 nan 8.310 nan 0.000 0.484 151 Q N 1.520 121.330 119.800 0.017 0.000 2.084 151 Q HA -0.040 4.300 4.340 0.000 0.000 0.202 151 Q C 1.896 177.907 176.000 0.018 0.000 0.978 151 Q CA 1.980 57.792 55.803 0.015 0.000 0.844 151 Q CB -0.812 27.932 28.738 0.010 0.000 0.898 151 Q HN 0.686 nan 8.270 nan 0.000 0.426 152 G N -1.031 107.781 108.800 0.020 0.000 3.192 152 G HA2 0.050 4.010 3.960 0.000 0.000 0.239 152 G HA3 0.050 4.010 3.960 0.000 0.000 0.239 152 G C 0.935 175.853 174.900 0.031 0.000 1.084 152 G CA -0.116 44.998 45.100 0.022 0.000 0.784 152 G HN 0.184 nan 8.290 nan 0.000 0.540 153 Q N -0.777 119.043 119.800 0.033 0.000 2.046 153 Q HA 0.270 4.610 4.340 0.000 0.000 0.226 153 Q C 2.156 178.178 176.000 0.037 0.000 0.755 153 Q CA 0.476 56.302 55.803 0.039 0.000 0.924 153 Q CB 0.823 29.589 28.738 0.046 0.000 1.188 153 Q HN 0.314 nan 8.270 nan 0.000 0.450 154 A N 0.888 123.727 122.820 0.032 0.000 1.972 154 A HA -0.098 4.223 4.320 0.000 0.000 0.219 154 A C 2.065 179.665 177.584 0.027 0.000 1.169 154 A CA 1.185 53.239 52.037 0.028 0.000 0.635 154 A CB -0.327 18.687 19.000 0.024 0.000 0.810 154 A HN 0.232 nan 8.150 nan 0.000 0.446 155 M N -1.464 118.152 119.600 0.027 0.000 2.200 155 M HA -0.069 4.412 4.480 0.000 0.000 0.265 155 M C 2.141 178.455 176.300 0.022 0.000 1.066 155 M CA 1.206 56.521 55.300 0.024 0.000 1.127 155 M CB -0.163 32.453 32.600 0.027 0.000 1.379 155 M HN 0.320 nan 8.290 nan 0.000 0.420 156 V N 0.349 120.280 119.914 0.029 0.000 2.591 156 V HA -0.182 3.938 4.120 0.000 0.000 0.249 156 V C 1.792 177.902 176.094 0.027 0.000 1.053 156 V CA 1.754 64.069 62.300 0.024 0.000 1.068 156 V CB -0.283 31.558 31.823 0.031 0.000 0.689 156 V HN 0.447 nan 8.190 nan 0.000 0.462 157 E N -0.099 120.122 120.200 0.034 0.000 2.110 157 E HA -0.285 4.065 4.350 0.000 0.000 0.193 157 E C 2.322 178.937 176.600 0.026 0.000 0.988 157 E CA 1.507 57.928 56.400 0.036 0.000 0.804 157 E CB -0.192 29.532 29.700 0.040 0.000 0.745 157 E HN 0.547 nan 8.360 nan 0.000 0.458 158 R N 0.802 121.314 120.500 0.020 0.000 2.081 158 R HA -0.120 4.220 4.340 0.000 0.000 0.235 158 R C 2.233 178.538 176.300 0.009 0.000 1.131 158 R CA 1.342 57.450 56.100 0.014 0.000 0.960 158 R CB -0.197 30.110 30.300 0.012 0.000 0.856 158 R HN 0.119 nan 8.270 nan 0.000 0.436 159 A N 1.276 124.100 122.820 0.007 0.000 1.933 159 A HA -0.184 4.136 4.320 0.000 0.000 0.218 159 A C 1.690 179.276 177.584 0.003 0.000 1.175 159 A CA 1.610 53.647 52.037 0.000 0.000 0.628 159 A CB -0.614 18.382 19.000 -0.007 0.000 0.814 159 A HN 0.456 nan 8.150 nan 0.000 0.444 160 N N 0.220 118.927 118.700 0.011 0.000 2.061 160 N HA -0.190 4.550 4.740 0.000 0.000 0.193 160 N C 1.786 177.303 175.510 0.012 0.000 1.030 160 N CA 1.806 54.866 53.050 0.017 0.000 0.856 160 N CB -0.466 38.042 38.487 0.034 0.000 1.023 160 N HN 0.588 nan 8.380 nan 0.000 0.424 161 R N 0.386 120.893 120.500 0.012 0.000 2.090 161 R HA 0.099 4.440 4.340 0.000 0.000 0.228 161 R C 2.363 178.665 176.300 0.003 0.000 1.110 161 R CA 0.565 56.669 56.100 0.007 0.000 0.973 161 R CB -0.389 29.916 30.300 0.009 0.000 0.869 161 R HN 0.214 nan 8.270 nan 0.000 0.440 162 L N 0.699 121.924 121.223 0.002 0.000 2.046 162 L HA -0.192 4.148 4.340 0.000 0.000 0.208 162 L C 2.426 179.295 176.870 -0.001 0.000 1.077 162 L CA 1.232 56.072 54.840 -0.001 0.000 0.747 162 L CB -0.459 41.598 42.059 -0.004 0.000 0.896 162 L HN 0.188 nan 8.230 nan 0.000 0.432 163 L N -0.337 120.886 121.223 0.000 0.000 2.017 163 L HA -0.230 4.110 4.340 0.000 0.000 0.208 163 L C 2.710 179.581 176.870 0.002 0.000 1.073 163 L CA 1.483 56.325 54.840 0.002 0.000 0.745 163 L CB -0.369 41.692 42.059 0.003 0.000 0.894 163 L HN 0.213 nan 8.230 nan 0.000 0.432 164 K N -0.414 119.986 120.400 0.000 0.000 2.097 164 K HA -0.224 4.097 4.320 0.000 0.000 0.206 164 K C 1.683 178.283 176.600 -0.002 0.000 1.049 164 K CA 1.764 58.049 56.287 -0.004 0.000 0.933 164 K CB -0.187 32.307 32.500 -0.009 0.000 0.717 164 K HN 0.261 nan 8.250 nan 0.000 0.442 165 D N 0.877 121.277 120.400 -0.001 0.000 2.117 165 D HA -0.171 4.469 4.640 0.000 0.000 0.198 165 D C 1.912 178.213 176.300 0.002 0.000 0.982 165 D CA 1.248 55.248 54.000 -0.000 0.000 0.828 165 D CB 0.168 40.967 40.800 -0.002 0.000 0.967 165 D HN -0.094 nan 8.370 nan 0.000 0.464 166 K N 0.353 120.755 120.400 0.003 0.000 2.057 166 K HA -0.037 4.283 4.320 0.000 0.000 0.207 166 K C 1.965 178.573 176.600 0.014 0.000 1.049 166 K CA 1.037 57.327 56.287 0.006 0.000 0.931 166 K CB -0.489 32.014 32.500 0.005 0.000 0.714 166 K HN 0.257 nan 8.250 nan 0.000 0.440 167 I N 0.435 121.015 120.570 0.016 0.000 2.163 167 I HA -0.323 3.847 4.170 0.000 0.000 0.243 167 I C 2.666 178.801 176.117 0.029 0.000 1.085 167 I CA 1.564 62.878 61.300 0.024 0.000 1.347 167 I CB -0.316 37.693 38.000 0.015 0.000 1.044 167 I HN 0.246 nan 8.210 nan 0.000 0.408 168 R N 0.865 121.376 120.500 0.018 0.000 2.083 168 R HA -0.162 4.179 4.340 0.000 0.000 0.237 168 R C 2.293 178.604 176.300 0.019 0.000 1.137 168 R CA 1.783 57.895 56.100 0.020 0.000 0.951 168 R CB -0.271 30.034 30.300 0.009 0.000 0.851 168 R HN 0.160 nan 8.270 nan 0.000 0.434 169 V N 1.579 121.499 119.914 0.010 0.000 2.295 169 V HA -0.259 3.861 4.120 0.000 0.000 0.246 169 V C 2.439 178.535 176.094 0.003 0.000 1.049 169 V CA 1.796 64.098 62.300 0.002 0.000 1.024 169 V CB -0.405 31.417 31.823 -0.002 0.000 0.648 169 V HN 0.348 nan 8.190 nan 0.000 0.447 170 L N -0.067 121.166 121.223 0.016 0.000 2.046 170 L HA -0.154 4.186 4.340 0.000 0.000 0.208 170 L C 2.748 179.634 176.870 0.026 0.000 1.077 170 L CA 1.600 56.452 54.840 0.020 0.000 0.747 170 L CB -0.865 41.218 42.059 0.039 0.000 0.896 170 L HN 0.366 nan 8.230 nan 0.000 0.432 171 A N 0.022 122.885 122.820 0.072 0.000 1.877 171 A HA -0.221 4.099 4.320 0.000 0.000 0.216 171 A C 2.167 179.771 177.584 0.034 0.000 1.186 171 A CA 1.677 53.804 52.037 0.151 0.000 0.620 171 A CB -0.476 18.639 19.000 0.192 0.000 0.822 171 A HN 0.437 nan 8.150 nan 0.000 0.443 172 E N -0.745 119.463 120.200 0.014 0.000 2.110 172 E HA -0.120 4.230 4.350 0.000 0.000 0.193 172 E C 2.085 178.629 176.600 -0.094 0.000 0.988 172 E CA 0.703 57.085 56.400 -0.030 0.000 0.804 172 E CB -0.369 29.324 29.700 -0.011 0.000 0.745 172 E HN 0.627 nan 8.360 nan 0.000 0.458 173 G N 1.264 110.013 108.800 -0.085 0.000 2.450 173 G HA2 -0.240 3.720 3.960 0.000 0.000 0.220 173 G HA3 -0.240 3.720 3.960 0.000 0.000 0.220 173 G C 1.051 175.840 174.900 -0.184 0.000 1.130 173 G CA 0.836 45.873 45.100 -0.105 0.000 0.760 173 G HN 0.130 nan 8.290 nan 0.000 0.557 174 D N -0.003 120.214 120.400 -0.305 0.000 2.328 174 D HA 0.228 4.868 4.640 0.000 0.000 0.226 174 D C 1.871 177.664 176.300 -0.844 0.000 1.066 174 D CA 0.782 54.455 54.000 -0.546 0.000 0.861 174 D CB 0.030 40.433 40.800 -0.662 0.000 0.912 174 D HN 0.375 nan 8.370 nan 0.000 0.521 175 G N 0.655 109.129 108.800 -0.543 0.000 2.141 175 G HA2 -0.256 3.705 3.960 0.000 0.000 0.242 175 G HA3 -0.256 3.705 3.960 0.000 0.000 0.242 175 G C -0.136 174.618 174.900 -0.244 0.000 0.982 175 G CA -0.528 44.360 45.100 -0.354 0.000 0.662 175 G HN 0.175 nan 8.290 nan 0.000 0.527 176 F N 0.615 120.559 119.950 -0.010 0.000 2.350 176 F HA 0.640 5.168 4.527 0.000 0.000 0.365 176 F C 1.521 177.313 175.800 -0.013 0.000 1.122 176 F CA -1.284 56.709 58.000 -0.012 0.000 1.139 176 F CB 1.078 40.070 39.000 -0.013 0.000 1.220 176 F HN -0.016 nan 8.300 nan 0.000 0.499 177 M N 1.451 121.145 119.600 0.157 0.000 2.541 177 M HA 0.023 4.503 4.480 0.000 0.000 0.252 177 M C 0.709 177.046 176.300 0.062 0.000 1.125 177 M CA 1.145 56.492 55.300 0.078 0.000 1.091 177 M CB 0.183 32.811 32.600 0.047 0.000 1.420 177 M HN 0.482 nan 8.290 nan 0.000 0.486 178 K N -0.826 119.617 120.400 0.070 0.000 3.271 178 K HA 0.363 4.683 4.320 0.000 0.000 0.309 178 K C -0.030 176.576 176.600 0.010 0.000 0.985 178 K CA -0.641 55.662 56.287 0.027 0.000 1.306 178 K CB 0.293 32.799 32.500 0.011 0.000 3.443 178 K HN -0.135 nan 8.250 nan 0.000 1.110 179 R N 1.557 122.040 120.500 -0.028 0.000 2.543 179 R HA 0.265 4.606 4.340 0.000 0.000 0.277 179 R C -0.547 175.667 176.300 -0.144 0.000 1.074 179 R CA -0.125 55.933 56.100 -0.071 0.000 1.076 179 R CB 0.081 30.334 30.300 -0.078 0.000 0.993 179 R HN 0.331 nan 8.270 nan 0.000 0.459 180 I N 6.721 127.183 120.570 -0.179 0.000 2.556 180 I HA 0.114 4.284 4.170 0.000 0.000 0.284 180 I C -1.814 174.045 176.117 -0.430 0.000 1.114 180 I CA -1.956 59.106 61.300 -0.396 0.000 1.418 180 I CB 0.968 38.843 38.000 -0.209 0.000 1.394 180 I HN 0.451 nan 8.210 nan 0.000 0.552 181 P HA -0.031 nan 4.420 nan 0.000 0.264 181 P C 0.663 177.821 177.300 -0.235 0.000 1.183 181 P CA 0.269 63.147 63.100 -0.370 0.000 0.763 181 P CB 0.416 31.874 31.700 -0.403 0.000 0.807 182 T N 0.864 115.330 114.554 -0.148 0.000 2.737 182 T HA -0.185 4.165 4.350 0.000 0.000 0.269 182 T C 1.717 176.368 174.700 -0.082 0.000 1.040 182 T CA 2.183 64.223 62.100 -0.100 0.000 1.142 182 T CB -0.679 68.147 68.868 -0.069 0.000 0.861 182 T HN 0.597 nan 8.240 nan 0.000 0.456 183 S N 0.779 116.433 115.700 -0.078 0.000 2.507 183 S HA 0.021 4.491 4.470 0.000 0.000 0.235 183 S C 1.646 176.223 174.600 -0.039 0.000 0.988 183 S CA 0.441 58.612 58.200 -0.048 0.000 0.944 183 S CB -0.115 63.064 63.200 -0.035 0.000 0.762 183 S HN 0.304 nan 8.310 nan 0.000 0.526 184 K N 0.714 121.076 120.400 -0.064 0.000 2.360 184 K HA 0.275 4.595 4.320 0.000 0.000 0.196 184 K C 1.868 178.456 176.600 -0.019 0.000 1.049 184 K CA 0.137 56.409 56.287 -0.026 0.000 1.049 184 K CB -0.109 32.380 32.500 -0.018 0.000 0.881 184 K HN 0.504 nan 8.250 nan 0.000 0.542 185 Q N 0.291 120.061 119.800 -0.050 0.000 2.079 185 Q HA -0.071 4.270 4.340 0.000 0.000 0.200 185 Q C 2.084 178.075 176.000 -0.015 0.000 0.974 185 Q CA 1.661 57.441 55.803 -0.038 0.000 0.840 185 Q CB -0.240 28.465 28.738 -0.054 0.000 0.898 185 Q HN 0.382 nan 8.270 nan 0.000 0.430 186 G N 1.113 109.903 108.800 -0.017 0.000 2.446 186 G HA2 -0.281 3.680 3.960 0.000 0.000 0.217 186 G HA3 -0.281 3.680 3.960 0.000 0.000 0.217 186 G C 1.127 176.028 174.900 0.002 0.000 1.168 186 G CA 0.777 45.871 45.100 -0.010 0.000 0.771 186 G HN 0.309 nan 8.290 nan 0.000 0.551 187 E N -0.233 119.971 120.200 0.007 0.000 2.150 187 E HA 0.002 4.352 4.350 0.000 0.000 0.193 187 E C 2.441 179.057 176.600 0.027 0.000 0.985 187 E CA 0.329 56.736 56.400 0.013 0.000 0.814 187 E CB -0.101 29.607 29.700 0.013 0.000 0.752 187 E HN 0.422 nan 8.360 nan 0.000 0.466 188 L N 0.901 122.147 121.223 0.037 0.000 2.056 188 L HA -0.167 4.173 4.340 0.000 0.000 0.207 188 L C 2.396 179.292 176.870 0.044 0.000 1.078 188 L CA 0.683 55.555 54.840 0.053 0.000 0.749 188 L CB -0.067 42.039 42.059 0.078 0.000 0.901 188 L HN 0.142 nan 8.230 nan 0.000 0.433 189 L N 0.062 121.302 121.223 0.028 0.000 2.046 189 L HA -0.151 4.189 4.340 0.000 0.000 0.208 189 L C 2.542 179.434 176.870 0.037 0.000 1.077 189 L CA 2.071 56.926 54.840 0.026 0.000 0.747 189 L CB -0.764 41.301 42.059 0.010 0.000 0.896 189 L HN 0.269 nan 8.230 nan 0.000 0.432 190 A N -0.895 121.945 122.820 0.035 0.000 1.969 190 A HA -0.230 4.091 4.320 0.000 0.000 0.218 190 A C 2.439 180.072 177.584 0.081 0.000 1.169 190 A CA 1.752 53.816 52.037 0.046 0.000 0.635 190 A CB -0.561 18.453 19.000 0.024 0.000 0.810 190 A HN 0.491 nan 8.150 nan 0.000 0.445 191 K N -0.214 120.231 120.400 0.074 0.000 2.057 191 K HA -0.057 4.263 4.320 0.000 0.000 0.206 191 K C 2.134 178.823 176.600 0.149 0.000 1.050 191 K CA 1.118 57.477 56.287 0.120 0.000 0.935 191 K CB -0.307 32.240 32.500 0.078 0.000 0.715 191 K HN 0.355 nan 8.250 nan 0.000 0.439 192 A N 1.461 124.334 122.820 0.088 0.000 1.902 192 A HA -0.201 4.120 4.320 0.000 0.000 0.217 192 A C 2.141 179.760 177.584 0.058 0.000 1.181 192 A CA 1.727 53.802 52.037 0.062 0.000 0.623 192 A CB -0.525 18.498 19.000 0.040 0.000 0.818 192 A HN 0.520 nan 8.150 nan 0.000 0.443 193 M N -1.816 117.825 119.600 0.069 0.000 2.086 193 M HA -0.159 4.322 4.480 0.000 0.000 0.261 193 M C 2.160 178.513 176.300 0.087 0.000 1.067 193 M CA 2.321 57.656 55.300 0.058 0.000 1.116 193 M CB -0.363 32.269 32.600 0.053 0.000 1.348 193 M HN 0.553 nan 8.290 nan 0.000 0.407 194 Y N 0.964 121.274 120.300 0.017 0.000 2.081 194 Y HA -0.262 4.289 4.550 0.000 0.000 0.280 194 Y C 2.184 178.113 175.900 0.048 0.000 1.163 194 Y CA 2.246 60.366 58.100 0.033 0.000 1.135 194 Y CB -0.850 37.628 38.460 0.029 0.000 0.970 194 Y HN 0.320 nan 8.280 nan 0.000 0.498 195 A N 0.376 123.138 122.820 -0.097 0.000 1.933 195 A HA -0.127 4.194 4.320 0.000 0.000 0.218 195 A C 2.306 179.794 177.584 -0.161 0.000 1.175 195 A CA 1.812 53.712 52.037 -0.229 0.000 0.628 195 A CB -1.073 17.898 19.000 -0.048 0.000 0.814 195 A HN 0.590 nan 8.150 nan 0.000 0.444 196 L N -0.603 120.573 121.223 -0.078 0.000 2.179 196 L HA -0.078 4.262 4.340 0.000 0.000 0.208 196 L C 1.593 178.432 176.870 -0.051 0.000 1.096 196 L CA 0.737 55.547 54.840 -0.050 0.000 0.779 196 L CB -0.439 41.605 42.059 -0.025 0.000 0.922 196 L HN 0.311 nan 8.230 nan 0.000 0.443 197 N N -1.569 117.093 118.700 -0.064 0.000 2.467 197 N HA -0.067 4.673 4.740 0.000 0.000 0.184 197 N C 0.691 176.161 175.510 -0.066 0.000 1.106 197 N CA 0.364 53.382 53.050 -0.053 0.000 0.892 197 N CB -0.157 38.312 38.487 -0.031 0.000 0.969 197 N HN 0.323 nan 8.380 nan 0.000 0.454 198 H N 0.000 118.932 119.070 -0.230 0.000 2.539 198 H HA 0.000 4.556 4.556 0.000 0.000 0.296 198 H CA 0.000 55.908 56.048 -0.233 0.000 1.023 198 H CB 0.000 29.502 29.762 -0.434 0.000 1.292 198 H HN 0.000 nan 8.280 nan 0.000 0.496