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 1t2p_1_C DATA FIRST_RESID 62 DATA SEQUENCE KPQIPKDKSK VAGYIEIPDA DIKEPVYPGP ATPEQLNRGV SFAEENESLD DATA SEQUENCE DQNISIAGHT FIDRPNYQFT NLKAAKKGSM VYFKVGNETR KYKMTSIRDV DATA SEQUENCE KPTDVGVLDE QKGKDKQLTL ITCDDYNEKT GVWEKRKIFV ATEVK 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 62 K HA 0.000 nan 4.320 nan 0.000 0.191 62 K C 0.000 176.585 176.600 -0.026 0.000 0.988 62 K CA 0.000 56.275 56.287 -0.020 0.000 0.838 62 K CB 0.000 32.486 32.500 -0.023 0.000 1.064 63 P HA 0.137 nan 4.420 nan 0.000 0.253 63 P C -0.690 176.593 177.300 -0.028 0.000 1.159 63 P CA 1.047 64.124 63.100 -0.039 0.000 0.779 63 P CB 0.437 32.118 31.700 -0.033 0.000 0.745 64 Q N 3.061 122.846 119.800 -0.025 0.000 2.403 64 Q HA 0.333 4.671 4.340 -0.003 0.000 0.267 64 Q C -1.523 174.475 176.000 -0.004 0.000 0.991 64 Q CA -0.575 55.216 55.803 -0.020 0.000 0.906 64 Q CB 1.325 30.055 28.738 -0.013 0.000 1.422 64 Q HN 0.265 nan 8.270 nan 0.000 0.400 65 I N 4.984 125.540 120.570 -0.023 0.000 2.325 65 I HA 0.344 4.513 4.170 -0.003 0.000 0.291 65 I C -1.993 174.143 176.117 0.030 0.000 1.019 65 I CA -1.982 59.325 61.300 0.012 0.000 1.302 65 I CB 1.035 38.973 38.000 -0.103 0.000 1.401 65 I HN 0.472 nan 8.210 nan 0.000 0.485 66 P HA 0.113 nan 4.420 nan 0.000 0.269 66 P C 0.057 177.392 177.300 0.059 0.000 1.215 66 P CA -0.252 62.881 63.100 0.054 0.000 0.780 66 P CB 0.739 32.478 31.700 0.065 0.000 0.898 67 K N 0.172 120.599 120.400 0.045 0.000 2.243 67 K HA -0.028 4.290 4.320 -0.003 0.000 0.201 67 K C 0.543 177.177 176.600 0.055 0.000 1.051 67 K CA 0.591 56.904 56.287 0.043 0.000 0.970 67 K CB -0.049 32.468 32.500 0.030 0.000 0.755 67 K HN 0.485 nan 8.250 nan 0.000 0.465 68 D N 1.905 122.341 120.400 0.060 0.000 2.344 68 D HA 0.015 4.653 4.640 -0.003 0.000 0.253 68 D C 0.261 176.619 176.300 0.097 0.000 1.255 68 D CA 0.256 54.296 54.000 0.067 0.000 0.894 68 D CB 0.850 41.686 40.800 0.060 0.000 1.067 68 D HN -0.084 nan 8.370 nan 0.000 0.492 69 K N 1.286 121.742 120.400 0.095 0.000 2.442 69 K HA -0.119 4.199 4.320 -0.003 0.000 0.199 69 K C 1.523 178.217 176.600 0.157 0.000 1.044 69 K CA 1.060 57.420 56.287 0.122 0.000 0.941 69 K CB 0.097 32.645 32.500 0.080 0.000 0.759 69 K HN 0.388 nan 8.250 nan 0.000 0.472 70 S N 0.024 115.806 115.700 0.138 0.000 2.556 70 S HA 0.091 4.559 4.470 -0.003 0.000 0.216 70 S C 0.164 174.925 174.600 0.268 0.000 0.970 70 S CA -0.339 57.959 58.200 0.162 0.000 0.912 70 S CB 0.169 63.420 63.200 0.085 0.000 0.790 70 S HN 0.034 nan 8.310 nan 0.000 0.504 71 K N 1.933 122.466 120.400 0.221 0.000 2.213 71 K HA 0.458 4.776 4.320 -0.003 0.000 0.270 71 K C -0.845 175.787 176.600 0.053 0.000 1.002 71 K CA -0.674 55.697 56.287 0.140 0.000 0.868 71 K CB 1.994 34.544 32.500 0.083 0.000 1.093 71 K HN 0.021 nan 8.250 nan 0.000 0.454 72 V N 3.012 122.854 119.914 -0.121 0.000 2.557 72 V HA -0.089 4.029 4.120 -0.003 0.000 0.301 72 V C 1.221 177.233 176.094 -0.137 0.000 1.026 72 V CA 0.589 62.669 62.300 -0.367 0.000 1.137 72 V CB 0.745 32.364 31.823 -0.340 0.000 0.917 72 V HN 1.024 nan 8.190 nan 0.000 0.484 73 A N 3.711 126.478 122.820 -0.088 0.000 2.044 73 A HA 0.626 4.944 4.320 -0.003 0.000 0.213 73 A C 1.107 178.695 177.584 0.006 0.000 1.169 73 A CA 0.987 53.053 52.037 0.049 0.000 0.724 73 A CB 0.067 19.230 19.000 0.271 0.000 0.840 73 A HN 1.276 nan 8.150 nan 0.000 0.463 74 G N -2.156 106.617 108.800 -0.045 0.000 2.335 74 G HA2 0.447 4.405 3.960 -0.003 0.000 0.291 74 G HA3 0.447 4.405 3.960 -0.003 0.000 0.291 74 G C -1.286 173.618 174.900 0.007 0.000 1.261 74 G CA 0.007 45.064 45.100 -0.071 0.000 0.871 74 G HN 1.051 nan 8.290 nan 0.000 0.491 75 Y N -0.949 119.317 120.300 -0.057 0.000 2.615 75 Y HA 0.868 5.416 4.550 -0.002 0.000 0.341 75 Y C -1.250 174.753 175.900 0.172 0.000 1.089 75 Y CA -1.737 56.376 58.100 0.022 0.000 1.049 75 Y CB 1.760 40.218 38.460 -0.004 0.000 1.296 75 Y HN 0.798 nan 8.280 nan 0.000 0.470 76 I N 2.198 123.001 120.570 0.389 0.000 2.545 76 I HA 0.518 4.686 4.170 -0.003 0.000 0.292 76 I C -1.540 174.849 176.117 0.452 0.000 1.040 76 I CA -0.674 60.832 61.300 0.344 0.000 1.068 76 I CB 1.923 40.068 38.000 0.241 0.000 1.251 76 I HN 0.956 nan 8.210 nan 0.000 0.424 77 E N 7.737 128.193 120.200 0.427 0.000 2.246 77 E HA 0.505 4.853 4.350 -0.003 0.000 0.266 77 E C -1.642 175.148 176.600 0.317 0.000 0.880 77 E CA -0.603 56.033 56.400 0.394 0.000 0.762 77 E CB 1.760 31.757 29.700 0.495 0.000 1.180 77 E HN 0.612 nan 8.360 nan 0.000 0.416 78 I N 6.738 127.421 120.570 0.188 0.000 2.623 78 I HA 0.222 4.390 4.170 -0.003 0.000 0.275 78 I C -2.092 174.085 176.117 0.100 0.000 1.108 78 I CA -2.052 59.316 61.300 0.113 0.000 1.120 78 I CB 1.442 39.428 38.000 -0.022 0.000 1.249 78 I HN 0.402 nan 8.210 nan 0.000 0.500 79 P HA -0.209 nan 4.420 nan 0.000 0.216 79 P C 0.896 178.234 177.300 0.063 0.000 1.167 79 P CA 1.557 64.720 63.100 0.105 0.000 0.914 79 P CB 0.219 32.005 31.700 0.144 0.000 0.793 80 D N -1.358 119.076 120.400 0.057 0.000 2.265 80 D HA -0.108 4.530 4.640 -0.003 0.000 0.208 80 D C 1.566 177.877 176.300 0.018 0.000 0.977 80 D CA 1.417 55.437 54.000 0.034 0.000 0.871 80 D CB -0.513 40.304 40.800 0.028 0.000 0.925 80 D HN 0.193 nan 8.370 nan 0.000 0.485 81 A N -0.167 122.658 122.820 0.008 0.000 2.390 81 A HA 0.078 4.396 4.320 -0.003 0.000 0.232 81 A C 0.227 177.818 177.584 0.012 0.000 1.233 81 A CA -0.033 51.999 52.037 -0.008 0.000 0.907 81 A CB 0.417 19.381 19.000 -0.060 0.000 0.967 81 A HN -0.032 nan 8.150 nan 0.000 0.512 82 D N -0.691 119.725 120.400 0.026 0.000 2.945 82 D HA -0.147 4.491 4.640 -0.003 0.000 0.225 82 D C -0.285 176.039 176.300 0.041 0.000 1.158 82 D CA 0.931 54.950 54.000 0.031 0.000 0.805 82 D CB -1.351 39.465 40.800 0.026 0.000 1.098 82 D HN 0.534 nan 8.370 nan 0.000 0.426 83 I N 0.665 121.265 120.570 0.050 0.000 2.336 83 I HA 0.238 4.406 4.170 -0.003 0.000 0.292 83 I C 0.570 176.747 176.117 0.099 0.000 0.991 83 I CA -0.278 61.067 61.300 0.076 0.000 1.227 83 I CB 1.666 39.715 38.000 0.081 0.000 1.366 83 I HN -0.170 nan 8.210 nan 0.000 0.466 84 K N 5.862 126.315 120.400 0.087 0.000 2.761 84 K HA 0.429 4.747 4.320 -0.003 0.000 0.257 84 K C -1.442 175.198 176.600 0.066 0.000 1.053 84 K CA -0.396 55.936 56.287 0.076 0.000 1.035 84 K CB 1.323 33.814 32.500 -0.015 0.000 1.267 84 K HN 0.512 nan 8.250 nan 0.000 0.505 85 E N 3.409 123.687 120.200 0.130 0.000 2.340 85 E HA 0.489 4.837 4.350 -0.003 0.000 0.273 85 E C -2.834 173.830 176.600 0.107 0.000 0.891 85 E CA -2.180 54.271 56.400 0.086 0.000 0.757 85 E CB 2.250 31.977 29.700 0.045 0.000 1.231 85 E HN 0.251 nan 8.360 nan 0.000 0.439 86 P HA 0.182 nan 4.420 nan 0.000 0.274 86 P C -1.085 176.147 177.300 -0.113 0.000 1.231 86 P CA -0.401 62.673 63.100 -0.043 0.000 0.790 86 P CB 0.748 32.372 31.700 -0.128 0.000 0.951 87 V N 3.368 123.162 119.914 -0.201 0.000 2.448 87 V HA 0.332 4.450 4.120 -0.003 0.000 0.295 87 V C -0.490 175.411 176.094 -0.322 0.000 1.025 87 V CA -0.469 61.687 62.300 -0.240 0.000 0.859 87 V CB 0.563 32.220 31.823 -0.276 0.000 0.988 87 V HN 0.419 nan 8.190 nan 0.000 0.431 88 Y N 5.334 125.567 120.300 -0.110 0.000 2.432 88 Y HA 0.515 5.063 4.550 -0.003 0.000 0.322 88 Y C -1.912 174.055 175.900 0.111 0.000 1.246 88 Y CA -2.171 55.932 58.100 0.006 0.000 1.268 88 Y CB 1.044 39.503 38.460 -0.002 0.000 1.276 88 Y HN 0.447 nan 8.280 nan 0.000 0.499 89 P HA 0.241 nan 4.420 nan 0.000 0.318 89 P C -0.257 177.209 177.300 0.275 0.000 1.309 89 P CA 0.185 63.506 63.100 0.367 0.000 0.736 89 P CB 0.145 31.988 31.700 0.238 0.000 1.440 90 G N -0.771 108.148 108.800 0.198 0.000 2.992 90 G HA2 -0.126 3.832 3.960 -0.003 0.000 0.340 90 G HA3 -0.126 3.832 3.960 -0.003 0.000 0.340 90 G C -2.588 172.402 174.900 0.150 0.000 1.539 90 G CA -0.631 44.553 45.100 0.140 0.000 0.997 90 G HN 0.520 nan 8.290 nan 0.000 0.561 91 P HA 0.418 nan 4.420 nan 0.000 0.272 91 P C 0.047 177.420 177.300 0.121 0.000 1.230 91 P CA 0.576 63.750 63.100 0.123 0.000 0.788 91 P CB 0.798 32.561 31.700 0.106 0.000 0.949 92 A N 1.973 124.873 122.820 0.134 0.000 2.981 92 A HA 0.328 4.646 4.320 -0.003 0.000 0.280 92 A C 0.989 178.726 177.584 0.256 0.000 1.743 92 A CA -0.104 52.005 52.037 0.119 0.000 1.430 92 A CB -1.537 17.479 19.000 0.026 0.000 1.085 92 A HN 0.604 nan 8.150 nan 0.000 0.597 93 T N -1.176 113.462 114.554 0.140 0.000 2.862 93 T HA 0.456 4.804 4.350 -0.003 0.000 0.276 93 T C -1.865 172.853 174.700 0.029 0.000 0.974 93 T CA -1.686 60.432 62.100 0.030 0.000 0.966 93 T CB 0.847 69.700 68.868 -0.026 0.000 1.072 93 T HN 0.116 nan 8.240 nan 0.000 0.538 94 P HA -0.054 nan 4.420 nan 0.000 0.218 94 P C 1.350 178.656 177.300 0.010 0.000 1.148 94 P CA 1.062 64.121 63.100 -0.068 0.000 0.822 94 P CB 0.068 31.544 31.700 -0.374 0.000 0.784 95 E N -0.728 119.444 120.200 -0.046 0.000 2.051 95 E HA -0.207 4.141 4.350 -0.003 0.000 0.192 95 E C 2.145 178.720 176.600 -0.041 0.000 0.991 95 E CA 0.888 57.268 56.400 -0.034 0.000 0.799 95 E CB -0.356 29.323 29.700 -0.035 0.000 0.748 95 E HN 0.244 nan 8.360 nan 0.000 0.449 96 Q N 0.449 120.231 119.800 -0.030 0.000 2.079 96 Q HA -0.056 4.282 4.340 -0.003 0.000 0.200 96 Q C 2.321 178.263 176.000 -0.097 0.000 0.974 96 Q CA 0.930 56.696 55.803 -0.062 0.000 0.840 96 Q CB -0.179 28.558 28.738 -0.001 0.000 0.898 96 Q HN 0.357 nan 8.270 nan 0.000 0.430 97 L N 0.873 122.070 121.223 -0.044 0.000 2.362 97 L HA -0.140 4.198 4.340 -0.003 0.000 0.219 97 L C 1.891 178.801 176.870 0.065 0.000 1.134 97 L CA 0.753 55.552 54.840 -0.067 0.000 0.807 97 L CB -0.389 41.530 42.059 -0.233 0.000 0.927 97 L HN 0.247 nan 8.230 nan 0.000 0.447 98 N N 0.531 119.264 118.700 0.053 0.000 2.354 98 N HA -0.121 4.617 4.740 -0.003 0.000 0.179 98 N C 1.927 177.405 175.510 -0.053 0.000 1.021 98 N CA 0.922 53.999 53.050 0.045 0.000 0.887 98 N CB 0.173 38.667 38.487 0.012 0.000 0.974 98 N HN 0.155 nan 8.380 nan 0.000 0.437 99 R N -1.120 119.262 120.500 -0.196 0.000 2.075 99 R HA 0.271 4.609 4.340 -0.003 0.000 0.226 99 R C 0.698 176.754 176.300 -0.407 0.000 1.114 99 R CA 0.930 56.773 56.100 -0.429 0.000 0.972 99 R CB 0.032 29.853 30.300 -0.798 0.000 0.869 99 R HN 0.248 nan 8.270 nan 0.000 0.437 100 G N -1.011 107.627 108.800 -0.270 0.000 2.327 100 G HA2 0.078 4.037 3.960 -0.003 0.000 0.291 100 G HA3 0.078 4.037 3.960 -0.003 0.000 0.291 100 G C -1.305 173.550 174.900 -0.075 0.000 1.290 100 G CA -1.018 44.056 45.100 -0.044 0.000 0.857 100 G HN -0.064 nan 8.290 nan 0.000 0.520 101 V N 0.896 120.717 119.914 -0.154 0.000 2.720 101 V HA 0.419 4.537 4.120 -0.003 0.000 0.307 101 V C 0.539 176.532 176.094 -0.168 0.000 1.071 101 V CA 0.803 62.890 62.300 -0.355 0.000 1.199 101 V CB 0.771 32.302 31.823 -0.486 0.000 0.900 101 V HN 0.885 nan 8.190 nan 0.000 0.494 102 S N 3.371 118.933 115.700 -0.230 0.000 2.588 102 S HA 0.661 5.129 4.470 -0.003 0.000 0.275 102 S C -0.758 173.739 174.600 -0.171 0.000 1.130 102 S CA -0.663 57.457 58.200 -0.133 0.000 0.855 102 S CB 1.442 64.643 63.200 0.002 0.000 1.116 102 S HN 0.380 nan 8.310 nan 0.000 0.472 103 F N 1.584 121.556 119.950 0.038 0.000 2.563 103 F HA 0.261 4.786 4.527 -0.003 0.000 0.363 103 F C 1.694 177.503 175.800 0.015 0.000 1.123 103 F CA 0.065 58.080 58.000 0.024 0.000 1.307 103 F CB 0.490 39.520 39.000 0.051 0.000 1.115 103 F HN 0.828 nan 8.300 nan 0.000 0.592 104 A N 1.931 124.859 122.820 0.181 0.000 1.902 104 A HA -0.066 4.252 4.320 -0.003 0.000 0.217 104 A C 0.874 178.541 177.584 0.138 0.000 1.181 104 A CA 1.125 53.233 52.037 0.118 0.000 0.623 104 A CB -0.285 18.768 19.000 0.090 0.000 0.818 104 A HN 0.637 nan 8.150 nan 0.000 0.443 105 E N -1.097 119.189 120.200 0.142 0.000 2.227 105 E HA 0.258 4.606 4.350 -0.003 0.000 0.268 105 E C 0.436 177.094 176.600 0.097 0.000 0.990 105 E CA -0.369 56.093 56.400 0.103 0.000 0.856 105 E CB 1.376 31.117 29.700 0.068 0.000 1.159 105 E HN 0.516 nan 8.360 nan 0.000 0.401 106 E N 1.507 121.749 120.200 0.071 0.000 2.076 106 E HA -0.145 4.203 4.350 -0.003 0.000 0.190 106 E C 0.501 177.109 176.600 0.014 0.000 0.979 106 E CA 0.507 56.940 56.400 0.056 0.000 0.807 106 E CB 0.132 29.863 29.700 0.052 0.000 0.761 106 E HN 0.294 nan 8.360 nan 0.000 0.454 107 N N 1.329 120.033 118.700 0.006 0.000 3.259 107 N HA -0.003 4.735 4.740 -0.003 0.000 0.308 107 N C -1.364 174.121 175.510 -0.041 0.000 1.334 107 N CA -0.036 53.004 53.050 -0.016 0.000 1.202 107 N CB 0.298 38.783 38.487 -0.003 0.000 1.485 107 N HN 0.036 nan 8.380 nan 0.000 0.549 108 E N -0.014 120.131 120.200 -0.091 0.000 2.130 108 E HA 0.210 4.558 4.350 -0.003 0.000 0.284 108 E C -0.953 175.527 176.600 -0.200 0.000 1.018 108 E CA -0.358 55.946 56.400 -0.159 0.000 0.817 108 E CB 0.686 30.210 29.700 -0.293 0.000 1.078 108 E HN 0.234 nan 8.360 nan 0.000 0.396 109 S N 4.273 119.901 115.700 -0.120 0.000 2.489 109 S HA 0.269 4.737 4.470 -0.003 0.000 0.291 109 S C 0.815 175.374 174.600 -0.067 0.000 1.151 109 S CA -0.667 57.479 58.200 -0.090 0.000 1.082 109 S CB 0.512 63.687 63.200 -0.042 0.000 1.019 109 S HN 0.687 nan 8.310 nan 0.000 0.492 110 L N 3.136 124.328 121.223 -0.051 0.000 2.552 110 L HA 0.123 4.461 4.340 -0.003 0.000 0.227 110 L C 0.764 177.670 176.870 0.061 0.000 1.146 110 L CA 0.465 55.324 54.840 0.032 0.000 0.858 110 L CB -0.180 41.898 42.059 0.032 0.000 0.969 110 L HN 0.577 nan 8.230 nan 0.000 0.451 111 D N -1.277 119.140 120.400 0.028 0.000 2.379 111 D HA 0.033 4.671 4.640 -0.003 0.000 0.208 111 D C 0.330 176.650 176.300 0.034 0.000 1.065 111 D CA 0.120 54.139 54.000 0.033 0.000 0.848 111 D CB 0.122 40.931 40.800 0.015 0.000 0.949 111 D HN 0.153 nan 8.370 nan 0.000 0.509 112 D N 0.704 121.121 120.400 0.028 0.000 2.378 112 D HA -0.055 4.583 4.640 -0.003 0.000 0.238 112 D C 1.439 177.764 176.300 0.042 0.000 1.180 112 D CA 0.107 54.123 54.000 0.026 0.000 0.895 112 D CB 0.922 41.731 40.800 0.015 0.000 1.192 112 D HN -0.191 nan 8.370 nan 0.000 0.438 113 Q N 0.930 120.750 119.800 0.034 0.000 2.170 113 Q HA -0.142 4.196 4.340 -0.003 0.000 0.203 113 Q C -0.173 175.855 176.000 0.048 0.000 0.976 113 Q CA 1.130 56.958 55.803 0.041 0.000 0.858 113 Q CB 0.186 28.941 28.738 0.028 0.000 0.907 113 Q HN 0.508 nan 8.270 nan 0.000 0.433 114 N N -0.406 118.315 118.700 0.033 0.000 2.258 114 N HA 0.330 5.068 4.740 -0.003 0.000 0.299 114 N C -1.504 174.015 175.510 0.015 0.000 1.047 114 N CA -0.300 52.762 53.050 0.020 0.000 0.814 114 N CB 1.328 39.821 38.487 0.009 0.000 1.413 114 N HN -0.035 nan 8.380 nan 0.000 0.478 115 I N 1.627 122.192 120.570 -0.007 0.000 2.466 115 I HA 0.216 4.384 4.170 -0.003 0.000 0.289 115 I C -0.288 175.812 176.117 -0.028 0.000 1.026 115 I CA -0.593 60.709 61.300 0.003 0.000 1.078 115 I CB 2.060 40.070 38.000 0.016 0.000 1.249 115 I HN 0.339 nan 8.210 nan 0.000 0.429 116 S N 6.761 122.487 115.700 0.043 0.000 2.451 116 S HA 0.684 5.152 4.470 -0.003 0.000 0.301 116 S C -0.415 174.237 174.600 0.087 0.000 1.116 116 S CA -0.470 57.751 58.200 0.035 0.000 1.093 116 S CB 1.200 64.430 63.200 0.050 0.000 1.017 116 S HN 0.334 nan 8.310 nan 0.000 0.482 117 I N 2.272 122.843 120.570 0.001 0.000 2.533 117 I HA 0.625 4.793 4.170 -0.003 0.000 0.290 117 I C -0.146 176.002 176.117 0.052 0.000 1.056 117 I CA -0.763 60.517 61.300 -0.033 0.000 1.057 117 I CB 1.928 39.832 38.000 -0.161 0.000 1.240 117 I HN 0.656 nan 8.210 nan 0.000 0.423 118 A N 4.010 126.791 122.820 -0.065 0.000 2.337 118 A HA 0.993 5.311 4.320 -0.003 0.000 0.331 118 A C -0.245 177.034 177.584 -0.509 0.000 1.137 118 A CA -0.560 51.385 52.037 -0.153 0.000 0.807 118 A CB 1.655 20.528 19.000 -0.212 0.000 1.250 118 A HN 0.872 nan 8.150 nan 0.000 0.468 119 G N -0.412 108.014 108.800 -0.624 0.000 2.720 119 G HA2 0.524 4.482 3.960 -0.003 0.000 0.295 119 G HA3 0.524 4.482 3.960 -0.003 0.000 0.295 119 G C -1.274 173.259 174.900 -0.612 0.000 1.437 119 G CA -0.676 43.831 45.100 -0.989 0.000 0.886 119 G HN 0.872 nan 8.290 nan 0.000 0.509 120 H N -0.361 118.356 119.070 -0.589 0.000 2.757 120 H HA 0.469 5.023 4.556 -0.003 0.000 0.370 120 H C 0.230 175.470 175.328 -0.146 0.000 1.172 120 H CA 1.250 57.075 56.048 -0.373 0.000 1.426 120 H CB 0.959 30.557 29.762 -0.274 0.000 1.438 120 H HN 0.329 nan 8.280 nan 0.000 0.612 121 T N 3.576 118.244 114.554 0.191 0.000 2.906 121 T HA 0.264 4.613 4.350 -0.003 0.000 0.302 121 T C -1.462 173.472 174.700 0.389 0.000 1.002 121 T CA -0.495 61.744 62.100 0.232 0.000 0.988 121 T CB 0.157 69.131 68.868 0.176 0.000 0.972 121 T HN 0.336 nan 8.240 nan 0.000 0.447 122 F N 5.478 125.547 119.950 0.199 0.000 3.090 122 F HA 0.355 4.880 4.527 -0.003 0.000 0.381 122 F C 0.846 176.719 175.800 0.122 0.000 1.231 122 F CA -2.236 55.864 58.000 0.167 0.000 1.177 122 F CB 0.358 39.467 39.000 0.181 0.000 1.598 122 F HN 0.556 nan 8.300 nan 0.000 0.589 123 I N -0.423 120.145 120.570 -0.004 0.000 2.530 123 I HA -0.163 4.005 4.170 -0.003 0.000 0.257 123 I C 1.093 177.022 176.117 -0.313 0.000 1.179 123 I CA 1.444 62.678 61.300 -0.111 0.000 1.440 123 I CB -0.154 37.826 38.000 -0.033 0.000 1.087 123 I HN 0.255 nan 8.210 nan 0.000 0.440 124 D N 1.657 121.609 120.400 -0.746 0.000 2.263 124 D HA -0.055 4.583 4.640 -0.003 0.000 0.208 124 D C 0.754 176.742 176.300 -0.520 0.000 0.971 124 D CA 1.115 54.672 54.000 -0.739 0.000 0.867 124 D CB -0.042 40.056 40.800 -1.170 0.000 0.929 124 D HN 0.484 nan 8.370 nan 0.000 0.492 125 R N -0.064 120.148 120.500 -0.479 0.000 2.402 125 R HA 0.207 4.545 4.340 -0.003 0.000 0.290 125 R C -1.978 174.307 176.300 -0.026 0.000 1.321 125 R CA -1.394 54.605 56.100 -0.169 0.000 1.283 125 R CB 1.617 31.865 30.300 -0.086 0.000 1.111 125 R HN -0.062 nan 8.270 nan 0.000 0.578 126 P HA -0.234 nan 4.420 nan 0.000 0.219 126 P C 0.188 177.522 177.300 0.057 0.000 1.153 126 P CA 1.396 64.502 63.100 0.009 0.000 0.865 126 P CB 0.226 31.922 31.700 -0.006 0.000 0.788 127 N N -2.840 115.906 118.700 0.077 0.000 2.275 127 N HA 0.032 4.770 4.740 -0.003 0.000 0.236 127 N C -0.388 175.219 175.510 0.161 0.000 1.154 127 N CA -0.281 52.827 53.050 0.096 0.000 0.866 127 N CB 0.095 38.621 38.487 0.066 0.000 1.093 127 N HN 0.177 nan 8.380 nan 0.000 0.515 128 Y N 3.168 123.494 120.300 0.043 0.000 2.436 128 Y HA 0.042 4.590 4.550 -0.004 0.000 0.343 128 Y C 1.334 177.271 175.900 0.062 0.000 1.008 128 Y CA 0.037 58.170 58.100 0.055 0.000 1.241 128 Y CB -0.032 38.480 38.460 0.087 0.000 1.153 128 Y HN 0.193 nan 8.280 nan 0.000 0.521 129 Q N 2.272 121.881 119.800 -0.318 0.000 2.224 129 Q HA -0.364 3.974 4.340 -0.003 0.000 0.415 129 Q C 0.217 176.191 176.000 -0.043 0.000 0.619 129 Q CA 2.206 57.764 55.803 -0.409 0.000 0.957 129 Q CB -1.240 27.006 28.738 -0.821 0.000 2.552 129 Q HN 0.694 nan 8.270 nan 0.000 0.903 130 F N 0.752 120.572 119.950 -0.216 0.000 2.639 130 F HA 0.183 4.707 4.527 -0.004 0.000 0.300 130 F C 1.948 177.679 175.800 -0.114 0.000 1.109 130 F CA 0.715 58.602 58.000 -0.188 0.000 1.335 130 F CB -0.336 38.521 39.000 -0.239 0.000 1.014 130 F HN 0.285 nan 8.300 nan 0.000 0.537 131 T N -0.432 114.203 114.554 0.134 0.000 2.759 131 T HA -0.245 4.103 4.350 -0.003 0.000 0.269 131 T C 1.747 176.496 174.700 0.082 0.000 1.042 131 T CA 1.679 63.856 62.100 0.129 0.000 1.140 131 T CB -0.156 68.807 68.868 0.159 0.000 0.864 131 T HN 0.115 nan 8.240 nan 0.000 0.455 132 N N 0.396 119.128 118.700 0.054 0.000 2.268 132 N HA 0.140 4.878 4.740 -0.003 0.000 0.204 132 N C 1.184 176.668 175.510 -0.043 0.000 1.124 132 N CA -0.144 52.919 53.050 0.021 0.000 0.838 132 N CB -0.264 38.239 38.487 0.027 0.000 0.994 132 N HN 0.096 nan 8.380 nan 0.000 0.489 133 L N 1.352 122.491 121.223 -0.141 0.000 2.127 133 L HA -0.166 4.172 4.340 -0.003 0.000 0.211 133 L C 1.948 178.661 176.870 -0.263 0.000 1.089 133 L CA 1.707 56.301 54.840 -0.410 0.000 0.757 133 L CB -0.437 41.068 42.059 -0.924 0.000 0.899 133 L HN 0.280 nan 8.230 nan 0.000 0.434 134 K N -1.042 119.375 120.400 0.028 0.000 2.360 134 K HA -0.078 4.240 4.320 -0.003 0.000 0.201 134 K C 1.736 178.414 176.600 0.129 0.000 1.046 134 K CA 1.202 57.639 56.287 0.249 0.000 0.940 134 K CB -0.611 32.019 32.500 0.216 0.000 0.748 134 K HN 0.316 nan 8.250 nan 0.000 0.465 135 A N 1.538 124.388 122.820 0.049 0.000 2.119 135 A HA 0.170 4.488 4.320 -0.003 0.000 0.217 135 A C 1.299 178.901 177.584 0.031 0.000 1.153 135 A CA 0.730 52.787 52.037 0.034 0.000 0.692 135 A CB -0.288 18.722 19.000 0.017 0.000 0.799 135 A HN 0.464 nan 8.150 nan 0.000 0.458 136 A N 0.707 123.540 122.820 0.021 0.000 2.320 136 A HA 0.559 4.877 4.320 -0.003 0.000 0.287 136 A C 0.207 177.834 177.584 0.071 0.000 1.181 136 A CA -0.509 51.539 52.037 0.018 0.000 0.831 136 A CB 0.234 19.206 19.000 -0.046 0.000 1.102 136 A HN 0.470 nan 8.150 nan 0.000 0.513 137 K N 1.973 122.402 120.400 0.049 0.000 2.303 137 K HA 0.563 4.881 4.320 -0.003 0.000 0.233 137 K C -0.168 176.453 176.600 0.034 0.000 1.046 137 K CA -0.964 55.352 56.287 0.047 0.000 0.895 137 K CB 0.299 32.817 32.500 0.030 0.000 1.220 137 K HN 0.439 nan 8.250 nan 0.000 0.470 138 K N -0.176 120.237 120.400 0.022 0.000 2.472 138 K HA 0.191 4.509 4.320 -0.003 0.000 0.280 138 K C 0.456 177.062 176.600 0.010 0.000 1.028 138 K CA 1.368 57.663 56.287 0.013 0.000 1.045 138 K CB -0.527 31.975 32.500 0.003 0.000 0.902 138 K HN 0.825 nan 8.250 nan 0.000 0.478 139 G N 2.179 110.984 108.800 0.007 0.000 2.254 139 G HA2 -0.240 3.719 3.960 -0.003 0.000 0.225 139 G HA3 -0.240 3.719 3.960 -0.003 0.000 0.225 139 G C -0.091 174.809 174.900 0.000 0.000 1.003 139 G CA 0.063 45.165 45.100 0.003 0.000 0.622 139 G HN 0.632 nan 8.290 nan 0.000 0.507 140 S N 2.832 118.535 115.700 0.004 0.000 2.549 140 S HA 0.538 5.006 4.470 -0.003 0.000 0.286 140 S C 0.919 175.506 174.600 -0.023 0.000 1.314 140 S CA -0.016 58.185 58.200 0.002 0.000 1.062 140 S CB 0.493 63.697 63.200 0.007 0.000 0.865 140 S HN 0.323 nan 8.310 nan 0.000 0.498 141 M N 3.104 122.683 119.600 -0.035 0.000 2.238 141 M HA 0.276 4.754 4.480 -0.003 0.000 0.347 141 M C -0.375 175.834 176.300 -0.151 0.000 1.173 141 M CA 0.031 55.243 55.300 -0.147 0.000 1.147 141 M CB 0.275 32.758 32.600 -0.195 0.000 1.547 141 M HN 0.266 nan 8.290 nan 0.000 0.455 142 V N 4.519 124.290 119.914 -0.237 0.000 2.525 142 V HA 0.384 4.502 4.120 -0.003 0.000 0.299 142 V C -1.345 174.695 176.094 -0.090 0.000 1.034 142 V CA -0.729 61.526 62.300 -0.076 0.000 0.863 142 V CB 1.736 33.541 31.823 -0.031 0.000 0.999 142 V HN 0.670 nan 8.190 nan 0.000 0.423 143 Y N 4.714 125.128 120.300 0.190 0.000 2.335 143 Y HA 0.651 5.200 4.550 -0.001 0.000 0.338 143 Y C -0.501 175.517 175.900 0.197 0.000 0.977 143 Y CA -0.875 57.341 58.100 0.193 0.000 1.114 143 Y CB 1.712 40.266 38.460 0.156 0.000 1.182 143 Y HN 0.595 nan 8.280 nan 0.000 0.463 144 F N 4.580 124.617 119.950 0.144 0.000 2.460 144 F HA 0.538 5.063 4.527 -0.003 0.000 0.341 144 F C -0.857 174.863 175.800 -0.134 0.000 1.130 144 F CA -1.593 56.402 58.000 -0.009 0.000 0.962 144 F CB 1.116 40.225 39.000 0.183 0.000 1.171 144 F HN 0.373 nan 8.300 nan 0.000 0.436 145 K N 6.141 126.090 120.400 -0.751 0.000 2.483 145 K HA 0.522 4.840 4.320 -0.003 0.000 0.256 145 K C -0.180 176.025 176.600 -0.658 0.000 0.961 145 K CA -0.454 55.431 56.287 -0.671 0.000 0.873 145 K CB 1.340 33.435 32.500 -0.675 0.000 1.107 145 K HN 0.543 nan 8.250 nan 0.000 0.432 146 V N 0.915 120.505 119.914 -0.540 0.000 2.743 146 V HA 0.444 4.562 4.120 -0.003 0.000 0.237 146 V C 0.908 176.901 176.094 -0.169 0.000 1.113 146 V CA 1.035 63.115 62.300 -0.366 0.000 1.141 146 V CB 0.014 31.621 31.823 -0.361 0.000 0.873 146 V HN 0.689 nan 8.190 nan 0.000 0.486 147 G N 1.488 110.206 108.800 -0.137 0.000 2.844 147 G HA2 0.157 4.115 3.960 -0.003 0.000 0.204 147 G HA3 0.157 4.115 3.960 -0.003 0.000 0.204 147 G C 0.484 175.350 174.900 -0.056 0.000 1.815 147 G CA 0.321 45.377 45.100 -0.073 0.000 0.739 147 G HN 0.623 nan 8.290 nan 0.000 0.807 148 N N 0.603 119.277 118.700 -0.044 0.000 2.295 148 N HA 0.235 4.973 4.740 -0.003 0.000 0.221 148 N C -0.213 175.277 175.510 -0.033 0.000 1.129 148 N CA -0.018 53.014 53.050 -0.030 0.000 0.836 148 N CB 0.514 38.989 38.487 -0.020 0.000 1.040 148 N HN 0.444 nan 8.380 nan 0.000 0.494 149 E N -0.935 119.233 120.200 -0.054 0.000 2.317 149 E HA 0.356 4.704 4.350 -0.003 0.000 0.270 149 E C -1.113 175.445 176.600 -0.070 0.000 0.885 149 E CA -0.986 55.383 56.400 -0.051 0.000 0.760 149 E CB 1.873 31.544 29.700 -0.048 0.000 1.227 149 E HN -0.031 nan 8.360 nan 0.000 0.434 150 T N 2.276 116.812 114.554 -0.030 0.000 3.060 150 T HA 0.303 4.651 4.350 -0.003 0.000 0.367 150 T C -0.432 174.284 174.700 0.026 0.000 1.229 150 T CA -0.602 61.497 62.100 -0.001 0.000 1.104 150 T CB 0.194 69.097 68.868 0.057 0.000 1.083 150 T HN 0.163 nan 8.240 nan 0.000 0.524 151 R N 2.400 122.917 120.500 0.029 0.000 2.390 151 R HA 0.456 4.794 4.340 -0.003 0.000 0.291 151 R C 0.074 176.324 176.300 -0.084 0.000 1.070 151 R CA -0.194 55.879 56.100 -0.044 0.000 1.014 151 R CB 0.749 31.069 30.300 0.034 0.000 1.007 151 R HN 0.388 nan 8.270 nan 0.000 0.466 152 K N 2.693 122.894 120.400 -0.332 0.000 2.259 152 K HA 0.413 4.731 4.320 -0.003 0.000 0.252 152 K C -1.195 175.070 176.600 -0.558 0.000 0.936 152 K CA -0.676 55.411 56.287 -0.333 0.000 0.810 152 K CB 1.735 34.092 32.500 -0.237 0.000 1.143 152 K HN 0.353 nan 8.250 nan 0.000 0.427 153 Y N 0.185 120.385 120.300 -0.166 0.000 2.609 153 Y HA 0.410 4.958 4.550 -0.004 0.000 0.342 153 Y C -0.460 175.355 175.900 -0.141 0.000 1.058 153 Y CA -1.173 56.857 58.100 -0.116 0.000 1.055 153 Y CB 1.792 40.198 38.460 -0.088 0.000 1.292 153 Y HN 0.362 nan 8.280 nan 0.000 0.476 154 K N 1.907 122.353 120.400 0.077 0.000 2.376 154 K HA 0.530 4.848 4.320 -0.003 0.000 0.257 154 K C -1.029 175.586 176.600 0.024 0.000 0.939 154 K CA -0.908 55.387 56.287 0.013 0.000 0.809 154 K CB 1.357 33.855 32.500 -0.003 0.000 1.121 154 K HN 0.751 nan 8.250 nan 0.000 0.425 155 M N 3.661 123.266 119.600 0.008 0.000 2.251 155 M HA -0.010 4.468 4.480 -0.003 0.000 0.343 155 M C 0.123 176.433 176.300 0.016 0.000 1.245 155 M CA 0.748 56.057 55.300 0.016 0.000 1.061 155 M CB 0.690 33.307 32.600 0.028 0.000 1.723 155 M HN 0.796 nan 8.290 nan 0.000 0.449 156 T N 0.535 115.097 114.554 0.013 0.000 2.867 156 T HA 0.430 4.778 4.350 -0.003 0.000 0.286 156 T C 1.119 175.813 174.700 -0.010 0.000 1.022 156 T CA -0.175 61.926 62.100 0.001 0.000 0.933 156 T CB 0.396 69.262 68.868 -0.003 0.000 1.280 156 T HN 0.737 nan 8.240 nan 0.000 0.566 157 S N -0.558 115.130 115.700 -0.020 0.000 2.522 157 S HA 0.102 4.570 4.470 -0.003 0.000 0.227 157 S C 0.863 175.427 174.600 -0.060 0.000 0.986 157 S CA -0.207 57.974 58.200 -0.033 0.000 0.929 157 S CB -0.487 62.696 63.200 -0.028 0.000 0.769 157 S HN 0.597 nan 8.310 nan 0.000 0.529 158 I N 4.397 124.930 120.570 -0.062 0.000 2.260 158 I HA 0.366 4.534 4.170 -0.003 0.000 0.297 158 I C 0.405 176.429 176.117 -0.155 0.000 1.143 158 I CA 0.051 61.293 61.300 -0.097 0.000 1.271 158 I CB -1.002 36.957 38.000 -0.068 0.000 1.461 158 I HN 0.483 nan 8.210 nan 0.000 0.530 159 R N 2.731 123.069 120.500 -0.270 0.000 2.643 159 R HA 0.407 4.745 4.340 -0.003 0.000 0.269 159 R C -0.553 175.233 176.300 -0.856 0.000 1.037 159 R CA -0.864 54.888 56.100 -0.580 0.000 0.894 159 R CB 1.159 31.328 30.300 -0.218 0.000 1.238 159 R HN 0.200 nan 8.270 nan 0.000 0.459 160 D N 0.660 119.942 120.400 -1.864 0.000 2.686 160 D HA -0.149 4.489 4.640 -0.003 0.000 0.235 160 D C -0.719 175.305 176.300 -0.459 0.000 1.160 160 D CA 1.385 54.766 54.000 -1.032 0.000 0.645 160 D CB -0.442 40.099 40.800 -0.431 0.000 1.039 160 D HN 0.564 nan 8.370 nan 0.000 0.423 161 V N -2.131 117.534 119.914 -0.415 0.000 2.680 161 V HA 0.594 4.712 4.120 -0.003 0.000 0.309 161 V C 0.512 176.530 176.094 -0.127 0.000 1.052 161 V CA -1.236 60.939 62.300 -0.209 0.000 0.908 161 V CB 1.946 33.661 31.823 -0.180 0.000 1.001 161 V HN 0.055 nan 8.190 nan 0.000 0.431 162 K N 3.734 124.092 120.400 -0.070 0.000 2.355 162 K HA 0.246 4.564 4.320 -0.003 0.000 0.270 162 K C -1.826 174.758 176.600 -0.026 0.000 1.003 162 K CA -1.037 55.233 56.287 -0.029 0.000 0.957 162 K CB 0.811 33.304 32.500 -0.012 0.000 0.939 162 K HN 0.468 nan 8.250 nan 0.000 0.482 163 P HA -0.241 nan 4.420 nan 0.000 0.216 163 P C 1.131 178.428 177.300 -0.006 0.000 1.157 163 P CA 1.660 64.760 63.100 -0.001 0.000 0.880 163 P CB -0.014 31.698 31.700 0.019 0.000 0.791 164 T N -4.937 109.616 114.554 -0.003 0.000 3.113 164 T HA -0.057 4.291 4.350 -0.003 0.000 0.263 164 T C 0.986 175.679 174.700 -0.012 0.000 1.143 164 T CA 0.927 63.024 62.100 -0.004 0.000 1.090 164 T CB -0.648 68.220 68.868 0.000 0.000 0.922 164 T HN 0.008 nan 8.240 nan 0.000 0.521 165 D N 0.818 121.206 120.400 -0.021 0.000 2.369 165 D HA 0.224 4.862 4.640 -0.003 0.000 0.211 165 D C 0.050 176.330 176.300 -0.034 0.000 1.077 165 D CA -0.081 53.903 54.000 -0.028 0.000 0.842 165 D CB 0.492 41.271 40.800 -0.036 0.000 0.947 165 D HN 0.295 nan 8.370 nan 0.000 0.509 166 V N 1.061 120.956 119.914 -0.032 0.000 2.530 166 V HA 0.448 4.566 4.120 -0.003 0.000 0.282 166 V C 1.230 177.310 176.094 -0.023 0.000 1.048 166 V CA -0.481 61.800 62.300 -0.033 0.000 0.997 166 V CB 1.284 33.090 31.823 -0.030 0.000 0.987 166 V HN 0.043 nan 8.190 nan 0.000 0.477 167 G N 3.002 111.787 108.800 -0.024 0.000 2.528 167 G HA2 0.408 4.366 3.960 -0.003 0.000 0.289 167 G HA3 0.408 4.366 3.960 -0.003 0.000 0.289 167 G C 0.959 175.850 174.900 -0.013 0.000 1.192 167 G CA -0.418 44.671 45.100 -0.017 0.000 0.921 167 G HN 0.494 nan 8.290 nan 0.000 0.512 168 V N 0.468 120.376 119.914 -0.010 0.000 2.295 168 V HA -0.120 3.998 4.120 -0.003 0.000 0.246 168 V C 2.260 178.350 176.094 -0.007 0.000 1.049 168 V CA 1.190 63.486 62.300 -0.007 0.000 1.024 168 V CB -0.477 31.343 31.823 -0.005 0.000 0.648 168 V HN 0.404 nan 8.190 nan 0.000 0.447 169 L N 0.100 121.318 121.223 -0.008 0.000 2.715 169 L HA 0.199 4.537 4.340 -0.003 0.000 0.238 169 L C 0.904 177.769 176.870 -0.009 0.000 1.212 169 L CA 0.603 55.439 54.840 -0.007 0.000 1.017 169 L CB -1.024 41.031 42.059 -0.007 0.000 1.269 169 L HN 0.220 nan 8.230 nan 0.000 0.452 170 D N -0.019 120.373 120.400 -0.012 0.000 2.125 170 D HA -0.023 4.615 4.640 -0.003 0.000 0.266 170 D C 0.542 176.834 176.300 -0.012 0.000 1.124 170 D CA 0.614 54.604 54.000 -0.016 0.000 0.913 170 D CB -0.162 40.624 40.800 -0.023 0.000 0.964 170 D HN 0.583 nan 8.370 nan 0.000 0.370 171 E N 0.618 120.810 120.200 -0.012 0.000 2.374 171 E HA 0.153 4.501 4.350 -0.003 0.000 0.260 171 E C -0.659 175.941 176.600 -0.001 0.000 1.101 171 E CA -0.400 55.996 56.400 -0.007 0.000 0.907 171 E CB 0.376 30.070 29.700 -0.009 0.000 1.014 171 E HN 0.108 nan 8.360 nan 0.000 0.427 172 Q N 0.260 120.063 119.800 0.005 0.000 2.455 172 Q HA -0.261 4.077 4.340 -0.003 0.000 0.343 172 Q C -0.007 175.997 176.000 0.006 0.000 1.458 172 Q CA 0.988 56.797 55.803 0.009 0.000 0.923 172 Q CB -0.940 27.802 28.738 0.008 0.000 1.149 172 Q HN 0.779 nan 8.270 nan 0.000 0.357 173 K N -0.273 120.131 120.400 0.007 0.000 2.273 173 K HA 0.162 4.480 4.320 -0.003 0.000 0.206 173 K C 1.028 177.632 176.600 0.006 0.000 1.072 173 K CA 0.883 57.173 56.287 0.004 0.000 0.953 173 K CB 0.444 32.946 32.500 0.002 0.000 1.043 173 K HN 0.318 nan 8.250 nan 0.000 0.477 174 G N 0.539 109.343 108.800 0.008 0.000 2.531 174 G HA2 0.091 4.049 3.960 -0.003 0.000 0.281 174 G HA3 0.091 4.049 3.960 -0.003 0.000 0.281 174 G C -0.399 174.507 174.900 0.010 0.000 1.382 174 G CA -0.377 44.727 45.100 0.008 0.000 1.045 174 G HN 0.180 nan 8.290 nan 0.000 0.533 175 K N -0.081 120.325 120.400 0.009 0.000 2.500 175 K HA 0.124 4.442 4.320 -0.003 0.000 0.206 175 K C -0.555 176.052 176.600 0.013 0.000 1.034 175 K CA -0.160 56.133 56.287 0.010 0.000 1.179 175 K CB -0.022 32.481 32.500 0.006 0.000 0.884 175 K HN 0.325 nan 8.250 nan 0.000 0.493 176 D N 1.319 121.729 120.400 0.017 0.000 2.193 176 D HA 0.137 4.776 4.640 -0.003 0.000 0.249 176 D C -0.250 176.077 176.300 0.045 0.000 1.034 176 D CA -0.275 53.738 54.000 0.023 0.000 0.902 176 D CB 1.526 42.338 40.800 0.019 0.000 1.182 176 D HN 0.013 nan 8.370 nan 0.000 0.436 177 K N 0.669 121.105 120.400 0.060 0.000 2.180 177 K HA 0.199 4.517 4.320 -0.003 0.000 0.251 177 K C 0.444 177.149 176.600 0.176 0.000 1.014 177 K CA -0.226 56.127 56.287 0.110 0.000 0.913 177 K CB 0.648 33.228 32.500 0.133 0.000 1.008 177 K HN 0.499 nan 8.250 nan 0.000 0.490 178 Q N 0.291 120.197 119.800 0.178 0.000 2.534 178 Q HA 0.535 4.873 4.340 -0.003 0.000 0.290 178 Q C -1.917 174.049 176.000 -0.056 0.000 0.991 178 Q CA -1.042 54.836 55.803 0.125 0.000 0.783 178 Q CB 1.145 29.911 28.738 0.047 0.000 1.470 178 Q HN 0.302 nan 8.270 nan 0.000 0.406 179 L N 1.000 122.056 121.223 -0.279 0.000 2.385 179 L HA 0.576 4.914 4.340 -0.003 0.000 0.273 179 L C -1.140 175.578 176.870 -0.254 0.000 0.990 179 L CA 0.023 54.603 54.840 -0.433 0.000 0.821 179 L CB 2.503 44.011 42.059 -0.919 0.000 1.279 179 L HN 0.864 nan 8.230 nan 0.000 0.412 180 T N 5.685 120.136 114.554 -0.171 0.000 2.756 180 T HA 0.561 4.909 4.350 -0.003 0.000 0.290 180 T C -0.292 174.353 174.700 -0.092 0.000 0.985 180 T CA -0.284 61.761 62.100 -0.091 0.000 0.955 180 T CB 0.361 69.208 68.868 -0.036 0.000 0.930 180 T HN 0.303 nan 8.240 nan 0.000 0.451 181 L N 4.817 125.985 121.223 -0.090 0.000 2.282 181 L HA 0.602 4.940 4.340 -0.003 0.000 0.288 181 L C -0.355 176.530 176.870 0.026 0.000 1.033 181 L CA -0.815 53.948 54.840 -0.128 0.000 0.807 181 L CB 1.165 42.941 42.059 -0.472 0.000 1.209 181 L HN 0.521 nan 8.230 nan 0.000 0.423 182 I N 2.374 123.006 120.570 0.103 0.000 2.382 182 I HA 0.231 4.399 4.170 -0.003 0.000 0.286 182 I C 0.438 176.640 176.117 0.142 0.000 1.002 182 I CA -0.476 60.895 61.300 0.118 0.000 1.135 182 I CB 2.020 40.054 38.000 0.056 0.000 1.288 182 I HN 0.575 nan 8.210 nan 0.000 0.448 183 T N 2.346 116.996 114.554 0.161 0.000 2.869 183 T HA 0.489 4.837 4.350 -0.003 0.000 0.295 183 T C -0.243 174.435 174.700 -0.036 0.000 0.987 183 T CA -0.483 61.685 62.100 0.113 0.000 1.109 183 T CB 0.825 69.798 68.868 0.176 0.000 0.932 183 T HN 0.565 nan 8.240 nan 0.000 0.518 184 C N 3.029 122.182 119.300 -0.244 0.000 2.507 184 C HA 0.920 5.378 4.460 -0.003 0.000 0.319 184 C C -0.228 174.640 174.990 -0.204 0.000 1.208 184 C CA -0.444 58.331 59.018 -0.405 0.000 1.619 184 C CB 1.229 28.171 27.740 -1.329 0.000 2.230 184 C HN 1.154 nan 8.230 nan 0.000 0.492 185 D N 0.099 120.622 120.400 0.206 0.000 2.694 185 D HA 0.366 5.004 4.640 -0.003 0.000 0.260 185 D C -1.119 175.479 176.300 0.497 0.000 1.250 185 D CA 0.100 54.339 54.000 0.399 0.000 0.763 185 D CB 1.134 42.094 40.800 0.266 0.000 1.311 185 D HN 0.649 nan 8.370 nan 0.000 0.420 186 D N 0.891 121.535 120.400 0.407 0.000 2.760 186 D HA -0.262 4.376 4.640 -0.003 0.000 0.244 186 D C -1.412 175.011 176.300 0.205 0.000 1.123 186 D CA 0.478 54.630 54.000 0.255 0.000 0.719 186 D CB -1.372 39.535 40.800 0.178 0.000 1.045 186 D HN 0.340 nan 8.370 nan 0.000 0.426 187 Y N 1.403 121.691 120.300 -0.021 0.000 2.497 187 Y HA 0.345 4.893 4.550 -0.003 0.000 0.334 187 Y C 0.551 176.299 175.900 -0.253 0.000 1.199 187 Y CA -0.192 57.660 58.100 -0.414 0.000 1.425 187 Y CB 0.603 38.505 38.460 -0.930 0.000 1.291 187 Y HN 0.233 nan 8.280 nan 0.000 0.562 188 N N 4.873 123.020 118.700 -0.922 0.000 2.518 188 N HA 0.061 4.799 4.740 -0.003 0.000 0.254 188 N C 0.427 175.431 175.510 -0.842 0.000 0.979 188 N CA -0.197 52.483 53.050 -0.617 0.000 0.930 188 N CB 0.784 39.033 38.487 -0.397 0.000 1.152 188 N HN 0.902 nan 8.380 nan 0.000 0.505 189 E N 2.801 122.713 120.200 -0.481 0.000 2.209 189 E HA -0.180 4.168 4.350 -0.003 0.000 0.196 189 E C 0.552 177.022 176.600 -0.216 0.000 0.993 189 E CA 0.900 57.138 56.400 -0.269 0.000 0.819 189 E CB 0.158 29.816 29.700 -0.070 0.000 0.745 189 E HN 0.393 nan 8.360 nan 0.000 0.477 190 K N 0.821 121.095 120.400 -0.210 0.000 2.031 190 K HA -0.055 4.263 4.320 -0.003 0.000 0.205 190 K C 2.452 178.960 176.600 -0.154 0.000 1.049 190 K CA 1.924 58.125 56.287 -0.143 0.000 0.939 190 K CB -0.537 31.894 32.500 -0.114 0.000 0.717 190 K HN 0.391 nan 8.250 nan 0.000 0.438 191 T N -2.618 111.809 114.554 -0.212 0.000 3.065 191 T HA 0.186 4.534 4.350 -0.003 0.000 0.252 191 T C 1.275 175.850 174.700 -0.209 0.000 1.099 191 T CA 0.611 62.604 62.100 -0.177 0.000 1.063 191 T CB 0.123 68.898 68.868 -0.155 0.000 0.948 191 T HN 0.350 nan 8.240 nan 0.000 0.506 192 G N 0.826 109.405 108.800 -0.369 0.000 2.221 192 G HA2 -0.173 3.785 3.960 -0.003 0.000 0.265 192 G HA3 -0.173 3.785 3.960 -0.003 0.000 0.265 192 G C -0.090 174.647 174.900 -0.272 0.000 1.041 192 G CA 0.131 45.044 45.100 -0.311 0.000 0.807 192 G HN 0.759 nan 8.290 nan 0.000 0.502 193 V N -0.697 118.940 119.914 -0.461 0.000 2.604 193 V HA 0.644 4.762 4.120 -0.003 0.000 0.305 193 V C -0.001 175.960 176.094 -0.222 0.000 1.043 193 V CA -1.077 61.106 62.300 -0.195 0.000 0.888 193 V CB 1.585 33.351 31.823 -0.095 0.000 0.995 193 V HN 0.317 nan 8.190 nan 0.000 0.429 194 W N 3.357 124.728 121.300 0.118 0.000 2.507 194 W HA 0.382 5.040 4.660 -0.003 0.000 0.334 194 W C 1.410 177.966 176.519 0.062 0.000 1.165 194 W CA -0.332 57.106 57.345 0.155 0.000 1.460 194 W CB 0.447 29.991 29.460 0.140 0.000 1.404 194 W HN 0.639 nan 8.180 nan 0.000 0.435 195 E N 1.940 122.247 120.200 0.178 0.000 2.118 195 E HA -0.156 4.192 4.350 -0.003 0.000 0.195 195 E C 0.467 177.150 176.600 0.139 0.000 0.992 195 E CA 1.197 57.664 56.400 0.111 0.000 0.804 195 E CB 0.117 29.849 29.700 0.053 0.000 0.741 195 E HN 0.214 nan 8.360 nan 0.000 0.458 196 K N 1.484 121.997 120.400 0.189 0.000 2.316 196 K HA 0.381 4.699 4.320 -0.003 0.000 0.267 196 K C -0.003 176.693 176.600 0.161 0.000 1.025 196 K CA -0.136 56.244 56.287 0.155 0.000 0.896 196 K CB 1.683 34.275 32.500 0.153 0.000 1.124 196 K HN -0.001 nan 8.250 nan 0.000 0.451 197 R N 1.502 122.075 120.500 0.122 0.000 2.795 197 R HA 0.509 4.847 4.340 -0.003 0.000 0.275 197 R C -0.470 175.880 176.300 0.082 0.000 0.981 197 R CA -1.178 54.984 56.100 0.104 0.000 0.917 197 R CB 1.766 32.129 30.300 0.104 0.000 1.202 197 R HN 0.143 nan 8.270 nan 0.000 0.469 198 K N 1.927 122.386 120.400 0.100 0.000 2.378 198 K HA 0.491 4.809 4.320 -0.003 0.000 0.252 198 K C -0.729 175.925 176.600 0.090 0.000 0.931 198 K CA -0.787 55.541 56.287 0.067 0.000 0.794 198 K CB 2.100 34.676 32.500 0.127 0.000 1.181 198 K HN 0.405 nan 8.250 nan 0.000 0.425 199 I N 2.799 123.331 120.570 -0.063 0.000 2.412 199 I HA 0.460 4.628 4.170 -0.003 0.000 0.296 199 I C -0.530 175.459 176.117 -0.212 0.000 0.987 199 I CA -0.804 60.479 61.300 -0.029 0.000 1.180 199 I CB 0.531 38.504 38.000 -0.045 0.000 1.340 199 I HN 0.391 nan 8.210 nan 0.000 0.455 200 F N 4.559 124.449 119.950 -0.100 0.000 2.539 200 F HA 0.489 5.015 4.527 -0.003 0.000 0.318 200 F C -0.093 175.628 175.800 -0.131 0.000 1.135 200 F CA -0.841 57.084 58.000 -0.124 0.000 0.915 200 F CB 1.950 40.839 39.000 -0.185 0.000 1.176 200 F HN -0.033 nan 8.300 nan 0.000 0.440 201 V N 3.051 122.989 119.914 0.041 0.000 2.448 201 V HA 0.839 4.957 4.120 -0.003 0.000 0.295 201 V C -0.349 175.736 176.094 -0.014 0.000 1.025 201 V CA -0.782 61.512 62.300 -0.011 0.000 0.859 201 V CB 1.486 33.297 31.823 -0.020 0.000 0.988 201 V HN 0.868 nan 8.190 nan 0.000 0.431 202 A N 3.426 126.213 122.820 -0.056 0.000 2.331 202 A HA 0.803 5.121 4.320 -0.003 0.000 0.320 202 A C -0.030 177.586 177.584 0.053 0.000 1.138 202 A CA -0.467 51.556 52.037 -0.024 0.000 0.790 202 A CB 1.238 20.186 19.000 -0.086 0.000 1.206 202 A HN 0.680 nan 8.150 nan 0.000 0.470 203 T N 1.766 116.385 114.554 0.108 0.000 2.875 203 T HA 0.294 4.642 4.350 -0.003 0.000 0.284 203 T C 0.241 175.058 174.700 0.195 0.000 0.995 203 T CA -0.287 61.903 62.100 0.150 0.000 1.060 203 T CB 0.996 69.904 68.868 0.066 0.000 0.967 203 T HN 0.762 nan 8.240 nan 0.000 0.476 204 E N 2.237 122.550 120.200 0.188 0.000 2.502 204 E HA 0.215 4.563 4.350 -0.003 0.000 0.261 204 E C -0.347 176.188 176.600 -0.108 0.000 0.974 204 E CA -0.318 56.020 56.400 -0.103 0.000 0.936 204 E CB 0.373 30.005 29.700 -0.114 0.000 0.926 204 E HN 0.455 nan 8.360 nan 0.000 0.459 205 V N 1.305 121.107 119.914 -0.187 0.000 3.040 205 V HA 0.693 4.811 4.120 -0.003 0.000 0.312 205 V C -0.594 175.423 176.094 -0.127 0.000 1.115 205 V CA -1.080 61.150 62.300 -0.116 0.000 0.998 205 V CB 2.088 33.856 31.823 -0.092 0.000 1.042 205 V HN 0.545 nan 8.190 nan 0.000 0.433 206 K N 0.000 120.353 120.400 -0.078 0.000 2.780 206 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 206 K CA 0.000 56.250 56.287 -0.061 0.000 0.838 206 K CB 0.000 32.470 32.500 -0.050 0.000 1.064 206 K HN 0.000 nan 8.250 nan 0.000 0.543