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 1zbi_1_B DATA FIRST_RESID 59 DATA SEQUENCE AKEEIIWESL SVDVGSQGNP GIVEYKGVDT KTGEVLFERE PIPIGTNNMG DATA SEQUENCE EFLAIVHGLR YLKERNSRKP IYSNSQTAIK WVKDKKAKST LVRNEETALI DATA SEQUENCE WKLVDEAEEW LNTHTYETPI LKWQTDKWGE IKADYG 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 59 A HA 0.000 nan 4.320 nan 0.000 0.244 59 A C 0.000 177.599 177.584 0.025 0.000 1.274 59 A CA 0.000 52.043 52.037 0.010 0.000 0.836 59 A CB 0.000 19.003 19.000 0.006 0.000 0.831 60 K N 0.927 121.350 120.400 0.039 0.000 2.814 60 K HA 0.183 4.504 4.320 0.002 0.000 0.213 60 K C 0.012 176.663 176.600 0.084 0.000 1.113 60 K CA -0.169 56.151 56.287 0.056 0.000 1.145 60 K CB 0.824 33.350 32.500 0.043 0.000 0.948 60 K HN 0.715 nan 8.250 nan 0.000 0.464 61 E N 2.717 122.982 120.200 0.108 0.000 2.585 61 E HA -0.115 4.236 4.350 0.002 0.000 0.252 61 E C -0.729 176.033 176.600 0.271 0.000 0.981 61 E CA 0.464 56.968 56.400 0.174 0.000 0.943 61 E CB 0.454 30.258 29.700 0.172 0.000 0.923 61 E HN 0.249 nan 8.360 nan 0.000 0.486 62 E N 4.035 124.290 120.200 0.092 0.000 2.263 62 E HA 0.297 4.648 4.350 0.002 0.000 0.264 62 E C -0.475 175.763 176.600 -0.603 0.000 0.923 62 E CA -0.901 55.380 56.400 -0.199 0.000 0.802 62 E CB 1.006 30.635 29.700 -0.119 0.000 1.228 62 E HN 0.509 nan 8.360 nan 0.000 0.417 63 I N 3.187 122.964 120.570 -1.321 0.000 2.752 63 I HA -0.039 4.132 4.170 0.002 0.000 0.289 63 I C 0.196 175.794 176.117 -0.865 0.000 1.197 63 I CA 0.527 60.874 61.300 -1.589 0.000 1.432 63 I CB 0.241 37.055 38.000 -1.977 0.000 1.359 63 I HN 0.446 nan 8.210 nan 0.000 0.571 64 I N 6.379 126.721 120.570 -0.381 0.000 2.281 64 I HA 0.012 4.183 4.170 0.002 0.000 0.293 64 I C 0.271 176.347 176.117 -0.068 0.000 1.085 64 I CA -0.015 61.231 61.300 -0.090 0.000 1.257 64 I CB 0.437 38.480 38.000 0.071 0.000 1.430 64 I HN 0.718 nan 8.210 nan 0.000 0.489 65 W N 3.029 124.358 121.300 0.049 0.000 2.402 65 W HA -0.074 4.587 4.660 0.001 0.000 0.286 65 W C 1.264 177.824 176.519 0.067 0.000 1.221 65 W CA 0.063 57.436 57.345 0.048 0.000 1.257 65 W CB 0.100 29.560 29.460 -0.000 0.000 1.120 65 W HN 0.353 nan 8.180 nan 0.000 0.551 66 E N 1.649 122.000 120.200 0.251 0.000 1.999 66 E HA 0.076 4.427 4.350 0.002 0.000 0.296 66 E C 0.113 176.793 176.600 0.133 0.000 1.187 66 E CA 0.295 56.795 56.400 0.166 0.000 1.229 66 E CB -0.585 29.188 29.700 0.123 0.000 1.131 66 E HN 0.123 nan 8.360 nan 0.000 0.478 67 S N 0.463 116.254 115.700 0.152 0.000 2.688 67 S HA 0.619 5.090 4.470 0.002 0.000 0.275 67 S C -1.017 173.655 174.600 0.120 0.000 1.175 67 S CA -1.078 57.196 58.200 0.123 0.000 0.818 67 S CB 1.558 64.854 63.200 0.160 0.000 1.157 67 S HN 0.158 nan 8.310 nan 0.000 0.482 68 L N 1.139 122.417 121.223 0.092 0.000 2.322 68 L HA 0.832 5.173 4.340 0.002 0.000 0.281 68 L C -0.831 176.077 176.870 0.062 0.000 1.014 68 L CA 0.122 54.994 54.840 0.052 0.000 0.815 68 L CB 1.942 44.038 42.059 0.063 0.000 1.247 68 L HN 0.822 nan 8.230 nan 0.000 0.421 69 S N 3.573 119.260 115.700 -0.022 0.000 2.482 69 S HA 0.802 5.273 4.470 0.002 0.000 0.303 69 S C -0.902 173.610 174.600 -0.147 0.000 1.091 69 S CA -0.569 57.602 58.200 -0.049 0.000 1.057 69 S CB 1.723 64.817 63.200 -0.177 0.000 1.031 69 S HN 0.652 nan 8.310 nan 0.000 0.485 70 V N 0.380 120.234 119.914 -0.099 0.000 2.769 70 V HA 0.917 5.038 4.120 0.002 0.000 0.312 70 V C -1.040 175.008 176.094 -0.077 0.000 1.061 70 V CA -0.700 61.532 62.300 -0.112 0.000 0.931 70 V CB 2.029 33.824 31.823 -0.046 0.000 1.010 70 V HN 0.737 nan 8.190 nan 0.000 0.433 71 D N 1.132 121.518 120.400 -0.023 0.000 2.599 71 D HA 0.691 5.332 4.640 0.002 0.000 0.252 71 D C -1.388 175.018 176.300 0.177 0.000 1.232 71 D CA -0.217 53.807 54.000 0.040 0.000 0.819 71 D CB 2.612 43.420 40.800 0.013 0.000 1.401 71 D HN 0.591 nan 8.370 nan 0.000 0.429 72 V N 0.226 120.209 119.914 0.116 0.000 2.769 72 V HA 0.941 5.062 4.120 0.002 0.000 0.312 72 V C 0.583 176.597 176.094 -0.133 0.000 1.058 72 V CA -0.514 61.824 62.300 0.064 0.000 0.952 72 V CB 1.857 33.693 31.823 0.023 0.000 1.019 72 V HN 0.661 nan 8.190 nan 0.000 0.445 73 G N 1.275 109.800 108.800 -0.459 0.000 2.643 73 G HA2 0.682 4.643 3.960 0.002 0.000 0.305 73 G HA3 0.682 4.643 3.960 0.002 0.000 0.305 73 G C -0.756 173.904 174.900 -0.399 0.000 1.387 73 G CA -0.066 44.611 45.100 -0.706 0.000 0.982 73 G HN 0.995 nan 8.290 nan 0.000 0.501 74 S N 1.049 116.604 115.700 -0.242 0.000 2.651 74 S HA 0.685 5.156 4.470 0.002 0.000 0.279 74 S C -0.970 173.565 174.600 -0.109 0.000 1.148 74 S CA -0.858 57.252 58.200 -0.149 0.000 0.837 74 S CB 2.276 65.419 63.200 -0.095 0.000 1.138 74 S HN 0.521 nan 8.310 nan 0.000 0.478 75 Q N 0.910 120.664 119.800 -0.076 0.000 2.558 75 Q HA 0.576 4.917 4.340 0.002 0.000 0.252 75 Q C 0.012 175.990 176.000 -0.037 0.000 1.015 75 Q CA -0.207 55.565 55.803 -0.052 0.000 0.720 75 Q CB 1.199 29.910 28.738 -0.045 0.000 1.215 75 Q HN 1.447 nan 8.270 nan 0.000 0.500 76 G N 2.407 111.187 108.800 -0.032 0.000 2.712 76 G HA2 -0.178 3.783 3.960 0.002 0.000 0.683 76 G HA3 -0.178 3.783 3.960 0.002 0.000 0.683 76 G C -0.940 173.945 174.900 -0.023 0.000 1.320 76 G CA -0.792 44.295 45.100 -0.022 0.000 0.847 76 G HN 0.554 nan 8.290 nan 0.000 0.553 77 N N 0.417 119.108 118.700 -0.015 0.000 2.976 77 N HA 0.535 5.276 4.740 0.002 0.000 0.249 77 N C -2.313 173.196 175.510 -0.002 0.000 1.258 77 N CA -0.715 52.328 53.050 -0.012 0.000 0.864 77 N CB 1.022 39.499 38.487 -0.017 0.000 1.551 77 N HN 0.613 nan 8.380 nan 0.000 0.607 78 P HA 0.647 nan 4.420 nan 0.000 0.270 78 P C 0.270 177.567 177.300 -0.005 0.000 1.223 78 P CA -0.147 62.953 63.100 0.000 0.000 0.785 78 P CB 0.894 32.600 31.700 0.011 0.000 0.923 79 G N -0.405 108.389 108.800 -0.011 0.000 2.364 79 G HA2 0.276 4.237 3.960 0.002 0.000 0.286 79 G HA3 0.276 4.237 3.960 0.002 0.000 0.286 79 G C -1.290 173.597 174.900 -0.020 0.000 1.241 79 G CA -0.929 44.162 45.100 -0.014 0.000 0.887 79 G HN 0.488 nan 8.290 nan 0.000 0.484 80 I N 1.116 121.670 120.570 -0.027 0.000 2.517 80 I HA 0.373 4.544 4.170 0.002 0.000 0.285 80 I C 0.306 176.392 176.117 -0.051 0.000 1.106 80 I CA -0.097 61.183 61.300 -0.034 0.000 1.402 80 I CB 1.068 39.045 38.000 -0.037 0.000 1.399 80 I HN 0.317 nan 8.210 nan 0.000 0.535 81 V N 7.014 126.903 119.914 -0.041 0.000 2.604 81 V HA 0.560 4.681 4.120 0.002 0.000 0.305 81 V C -0.568 175.501 176.094 -0.043 0.000 1.043 81 V CA -0.150 62.123 62.300 -0.044 0.000 0.888 81 V CB 2.029 33.850 31.823 -0.003 0.000 0.995 81 V HN 0.851 nan 8.190 nan 0.000 0.429 82 E N 4.794 124.941 120.200 -0.088 0.000 2.410 82 E HA 0.733 5.084 4.350 0.002 0.000 0.269 82 E C -1.994 174.624 176.600 0.030 0.000 0.937 82 E CA -0.600 55.745 56.400 -0.092 0.000 0.793 82 E CB 2.729 32.341 29.700 -0.147 0.000 1.314 82 E HN 0.850 nan 8.360 nan 0.000 0.447 83 Y N -1.106 119.250 120.300 0.092 0.000 2.656 83 Y HA 0.629 5.180 4.550 0.002 0.000 0.334 83 Y C -1.641 174.349 175.900 0.149 0.000 1.179 83 Y CA -1.246 56.943 58.100 0.149 0.000 1.050 83 Y CB 1.125 39.639 38.460 0.091 0.000 1.308 83 Y HN 0.550 nan 8.280 nan 0.000 0.456 84 K N 0.833 121.430 120.400 0.329 0.000 2.579 84 K HA 0.828 5.149 4.320 0.002 0.000 0.284 84 K C -1.505 174.823 176.600 -0.453 0.000 0.990 84 K CA -0.933 55.291 56.287 -0.105 0.000 0.880 84 K CB 2.088 34.435 32.500 -0.256 0.000 1.488 84 K HN 1.326 nan 8.250 nan 0.000 0.425 85 G N 0.853 108.923 108.800 -1.217 0.000 2.530 85 G HA2 0.598 4.559 3.960 0.002 0.000 0.316 85 G HA3 0.598 4.559 3.960 0.002 0.000 0.316 85 G C -0.884 173.492 174.900 -0.873 0.000 1.298 85 G CA -0.636 43.672 45.100 -1.321 0.000 0.948 85 G HN 0.778 nan 8.290 nan 0.000 0.486 86 V N -0.380 119.235 119.914 -0.499 0.000 3.074 86 V HA 0.670 4.791 4.120 0.002 0.000 0.314 86 V C -0.547 175.430 176.094 -0.195 0.000 1.117 86 V CA -1.282 60.818 62.300 -0.332 0.000 1.014 86 V CB 2.209 33.869 31.823 -0.272 0.000 1.057 86 V HN 0.661 nan 8.190 nan 0.000 0.438 87 D N 1.818 122.147 120.400 -0.118 0.000 2.371 87 D HA 0.113 4.754 4.640 0.002 0.000 0.256 87 D C 1.051 177.357 176.300 0.010 0.000 1.193 87 D CA 0.399 54.386 54.000 -0.022 0.000 0.881 87 D CB 1.889 42.691 40.800 0.003 0.000 1.143 87 D HN 0.762 nan 8.370 nan 0.000 0.473 88 T N 3.994 118.588 114.554 0.066 0.000 2.737 88 T HA -0.208 4.143 4.350 0.002 0.000 0.269 88 T C 1.733 176.600 174.700 0.278 0.000 1.040 88 T CA 1.260 63.428 62.100 0.114 0.000 1.142 88 T CB 0.089 69.047 68.868 0.151 0.000 0.861 88 T HN 0.519 nan 8.240 nan 0.000 0.456 89 K N 0.613 121.194 120.400 0.301 0.000 1.991 89 K HA -0.108 4.213 4.320 0.002 0.000 0.207 89 K C 2.571 179.211 176.600 0.065 0.000 1.045 89 K CA 1.774 58.219 56.287 0.262 0.000 0.937 89 K CB -0.261 32.335 32.500 0.160 0.000 0.720 89 K HN 0.467 nan 8.250 nan 0.000 0.438 90 T N -3.578 110.994 114.554 0.031 0.000 3.054 90 T HA 0.178 4.529 4.350 0.002 0.000 0.259 90 T C 1.413 176.096 174.700 -0.028 0.000 1.092 90 T CA 0.831 62.922 62.100 -0.015 0.000 1.121 90 T CB 0.199 69.056 68.868 -0.018 0.000 0.912 90 T HN 0.490 nan 8.240 nan 0.000 0.489 91 G N 1.226 110.008 108.800 -0.029 0.000 2.176 91 G HA2 -0.269 3.692 3.960 0.002 0.000 0.253 91 G HA3 -0.269 3.692 3.960 0.002 0.000 0.253 91 G C -0.145 174.693 174.900 -0.103 0.000 0.979 91 G CA 0.236 45.293 45.100 -0.072 0.000 0.641 91 G HN 0.838 nan 8.290 nan 0.000 0.530 92 E N 0.708 120.858 120.200 -0.082 0.000 2.417 92 E HA 0.319 4.670 4.350 0.002 0.000 0.261 92 E C 0.504 177.019 176.600 -0.142 0.000 1.000 92 E CA -0.315 56.031 56.400 -0.090 0.000 0.919 92 E CB 0.577 30.246 29.700 -0.052 0.000 0.955 92 E HN 0.141 nan 8.360 nan 0.000 0.455 93 V N 7.186 127.001 119.914 -0.166 0.000 2.470 93 V HA -0.033 4.088 4.120 0.002 0.000 0.276 93 V C 1.275 177.237 176.094 -0.220 0.000 1.040 93 V CA 0.247 62.402 62.300 -0.242 0.000 1.008 93 V CB 0.902 32.587 31.823 -0.230 0.000 0.990 93 V HN 0.736 nan 8.190 nan 0.000 0.477 94 L N 5.342 126.356 121.223 -0.349 0.000 2.253 94 L HA 0.312 4.653 4.340 0.002 0.000 0.205 94 L C 0.358 177.081 176.870 -0.246 0.000 1.078 94 L CA 0.757 55.417 54.840 -0.300 0.000 0.805 94 L CB 0.010 41.787 42.059 -0.470 0.000 0.963 94 L HN 0.714 nan 8.230 nan 0.000 0.459 95 F N -0.477 119.246 119.950 -0.378 0.000 2.668 95 F HA 0.665 5.193 4.527 0.002 0.000 0.309 95 F C -1.065 174.569 175.800 -0.277 0.000 1.117 95 F CA -1.379 56.428 58.000 -0.322 0.000 0.951 95 F CB 1.171 39.865 39.000 -0.510 0.000 1.323 95 F HN 0.005 nan 8.300 nan 0.000 0.451 96 E N 0.841 121.084 120.200 0.071 0.000 2.412 96 E HA 0.649 5.000 4.350 0.002 0.000 0.279 96 E C -1.870 174.656 176.600 -0.124 0.000 0.984 96 E CA -1.340 55.017 56.400 -0.071 0.000 0.788 96 E CB 2.479 32.117 29.700 -0.103 0.000 1.277 96 E HN 0.770 nan 8.360 nan 0.000 0.455 97 R N 1.062 121.309 120.500 -0.421 0.000 2.562 97 R HA 0.294 4.635 4.340 0.002 0.000 0.298 97 R C -0.935 175.219 176.300 -0.243 0.000 0.961 97 R CA -0.377 55.453 56.100 -0.449 0.000 0.881 97 R CB 1.415 31.067 30.300 -1.080 0.000 1.159 97 R HN 0.613 nan 8.270 nan 0.000 0.450 98 E N 4.776 124.900 120.200 -0.127 0.000 2.392 98 E HA 0.122 4.473 4.350 0.002 0.000 0.264 98 E C -2.102 174.456 176.600 -0.070 0.000 1.024 98 E CA -1.563 54.794 56.400 -0.071 0.000 0.903 98 E CB 0.413 30.090 29.700 -0.038 0.000 0.963 98 E HN 0.484 nan 8.360 nan 0.000 0.432 99 P HA -0.096 nan 4.420 nan 0.000 0.260 99 P C -0.780 176.504 177.300 -0.027 0.000 1.172 99 P CA 0.879 63.953 63.100 -0.043 0.000 0.760 99 P CB 0.201 31.880 31.700 -0.034 0.000 0.773 100 I N 6.940 127.498 120.570 -0.019 0.000 2.304 100 I HA 0.165 4.336 4.170 0.002 0.000 0.291 100 I C -1.302 174.813 176.117 -0.004 0.000 1.018 100 I CA -2.357 58.942 61.300 -0.001 0.000 1.260 100 I CB 1.606 39.615 38.000 0.016 0.000 1.390 100 I HN 0.265 nan 8.210 nan 0.000 0.475 101 P HA -0.172 nan 4.420 nan 0.000 0.218 101 P C -0.001 177.300 177.300 0.002 0.000 1.165 101 P CA 1.566 64.667 63.100 0.002 0.000 0.922 101 P CB 0.170 31.876 31.700 0.010 0.000 0.794 102 I N -1.726 118.849 120.570 0.007 0.000 2.447 102 I HA 0.584 4.755 4.170 0.002 0.000 0.287 102 I C 0.544 176.656 176.117 -0.009 0.000 1.023 102 I CA -0.360 60.943 61.300 0.005 0.000 1.083 102 I CB 1.138 39.150 38.000 0.020 0.000 1.245 102 I HN -0.005 nan 8.210 nan 0.000 0.434 103 G N 3.687 112.475 108.800 -0.020 0.000 2.608 103 G HA2 0.658 4.619 3.960 0.002 0.000 0.291 103 G HA3 0.658 4.619 3.960 0.002 0.000 0.291 103 G C -0.994 173.886 174.900 -0.033 0.000 1.425 103 G CA -0.397 44.676 45.100 -0.044 0.000 0.787 103 G HN 0.593 nan 8.290 nan 0.000 0.484 104 T N -1.894 112.636 114.554 -0.040 0.000 2.949 104 T HA 0.421 4.772 4.350 0.002 0.000 0.287 104 T C 1.417 176.113 174.700 -0.007 0.000 1.034 104 T CA -0.011 62.080 62.100 -0.015 0.000 1.018 104 T CB 1.785 70.654 68.868 0.002 0.000 1.135 104 T HN 0.653 nan 8.240 nan 0.000 0.532 105 N N 1.985 120.676 118.700 -0.015 0.000 2.120 105 N HA -0.174 4.567 4.740 0.002 0.000 0.188 105 N C 1.094 176.584 175.510 -0.033 0.000 1.024 105 N CA 1.364 54.398 53.050 -0.027 0.000 0.852 105 N CB -1.025 37.437 38.487 -0.041 0.000 1.003 105 N HN 0.588 nan 8.380 nan 0.000 0.424 106 N N 0.786 119.454 118.700 -0.054 0.000 2.188 106 N HA -0.020 4.721 4.740 0.002 0.000 0.184 106 N C 1.863 177.405 175.510 0.055 0.000 1.018 106 N CA 0.987 53.945 53.050 -0.154 0.000 0.858 106 N CB -0.287 37.985 38.487 -0.358 0.000 0.989 106 N HN 0.383 nan 8.380 nan 0.000 0.426 107 M N 0.186 119.890 119.600 0.174 0.000 2.117 107 M HA -0.040 4.441 4.480 0.002 0.000 0.262 107 M C 2.274 178.683 176.300 0.181 0.000 1.065 107 M CA 1.600 57.030 55.300 0.217 0.000 1.114 107 M CB -0.557 32.033 32.600 -0.017 0.000 1.361 107 M HN 0.159 nan 8.290 nan 0.000 0.408 108 G N 0.136 108.994 108.800 0.097 0.000 2.418 108 G HA2 -0.187 3.774 3.960 0.002 0.000 0.217 108 G HA3 -0.187 3.774 3.960 0.002 0.000 0.217 108 G C 1.416 176.318 174.900 0.004 0.000 1.158 108 G CA 0.670 45.827 45.100 0.095 0.000 0.771 108 G HN 0.413 nan 8.290 nan 0.000 0.545 109 E N -0.051 120.155 120.200 0.010 0.000 2.110 109 E HA -0.118 4.233 4.350 0.002 0.000 0.193 109 E C 2.112 178.706 176.600 -0.011 0.000 0.988 109 E CA 0.649 57.030 56.400 -0.030 0.000 0.804 109 E CB -0.300 29.372 29.700 -0.047 0.000 0.745 109 E HN 0.491 nan 8.360 nan 0.000 0.458 110 F N 1.878 121.792 119.950 -0.059 0.000 2.075 110 F HA -0.155 4.373 4.527 0.002 0.000 0.297 110 F C 2.197 177.945 175.800 -0.086 0.000 1.113 110 F CA 1.219 59.233 58.000 0.023 0.000 1.218 110 F CB -0.404 38.753 39.000 0.261 0.000 0.984 110 F HN -0.120 nan 8.300 nan 0.000 0.472 111 L N 0.074 121.219 121.223 -0.131 0.000 2.079 111 L HA -0.247 4.094 4.340 0.002 0.000 0.210 111 L C 2.785 179.236 176.870 -0.699 0.000 1.081 111 L CA 1.239 55.852 54.840 -0.378 0.000 0.752 111 L CB -1.348 40.612 42.059 -0.165 0.000 0.896 111 L HN 0.299 nan 8.230 nan 0.000 0.433 112 A N 0.364 122.663 122.820 -0.868 0.000 1.902 112 A HA -0.170 4.151 4.320 0.002 0.000 0.217 112 A C 2.212 179.610 177.584 -0.311 0.000 1.181 112 A CA 1.520 53.080 52.037 -0.794 0.000 0.623 112 A CB -0.602 18.112 19.000 -0.476 0.000 0.818 112 A HN 0.353 nan 8.150 nan 0.000 0.443 113 I N -0.461 119.942 120.570 -0.277 0.000 2.226 113 I HA -0.202 3.969 4.170 0.002 0.000 0.245 113 I C 2.317 178.240 176.117 -0.324 0.000 1.100 113 I CA 1.109 62.281 61.300 -0.213 0.000 1.374 113 I CB -0.354 37.546 38.000 -0.166 0.000 1.057 113 I HN 0.145 nan 8.210 nan 0.000 0.413 114 V N 0.314 119.942 119.914 -0.477 0.000 2.407 114 V HA -0.337 3.784 4.120 0.002 0.000 0.248 114 V C 2.431 178.158 176.094 -0.612 0.000 1.055 114 V CA 2.222 64.182 62.300 -0.567 0.000 1.049 114 V CB -0.979 30.460 31.823 -0.639 0.000 0.662 114 V HN 0.516 nan 8.190 nan 0.000 0.455 115 H N 0.125 118.815 119.070 -0.634 0.000 2.353 115 H HA -0.130 4.427 4.556 0.002 0.000 0.300 115 H C 2.289 177.131 175.328 -0.810 0.000 1.090 115 H CA 1.339 56.956 56.048 -0.718 0.000 1.327 115 H CB -0.193 29.199 29.762 -0.617 0.000 1.383 115 H HN 0.438 nan 8.280 nan 0.000 0.508 116 G N 0.715 109.275 108.800 -0.400 0.000 2.418 116 G HA2 -0.239 3.722 3.960 0.002 0.000 0.217 116 G HA3 -0.239 3.722 3.960 0.002 0.000 0.217 116 G C 1.726 176.542 174.900 -0.140 0.000 1.158 116 G CA 0.851 45.861 45.100 -0.151 0.000 0.771 116 G HN 0.338 nan 8.290 nan 0.000 0.545 117 L N -0.196 120.850 121.223 -0.295 0.000 2.012 117 L HA -0.104 4.237 4.340 0.002 0.000 0.210 117 L C 3.031 179.729 176.870 -0.286 0.000 1.073 117 L CA 1.292 55.952 54.840 -0.301 0.000 0.748 117 L CB -0.406 41.364 42.059 -0.481 0.000 0.891 117 L HN 0.155 nan 8.230 nan 0.000 0.431 118 R N -0.352 119.755 120.500 -0.655 0.000 2.081 118 R HA -0.234 4.106 4.340 0.002 0.000 0.235 118 R C 2.356 178.562 176.300 -0.156 0.000 1.131 118 R CA 1.836 57.597 56.100 -0.566 0.000 0.960 118 R CB -0.697 29.026 30.300 -0.963 0.000 0.856 118 R HN 0.312 nan 8.270 nan 0.000 0.436 119 Y N 1.271 121.421 120.300 -0.250 0.000 2.128 119 Y HA -0.210 4.341 4.550 0.002 0.000 0.284 119 Y C 2.209 178.101 175.900 -0.014 0.000 1.154 119 Y CA 1.939 59.975 58.100 -0.106 0.000 1.149 119 Y CB -0.369 38.030 38.460 -0.101 0.000 0.976 119 Y HN 0.012 nan 8.280 nan 0.000 0.505 120 L N 0.139 121.452 121.223 0.151 0.000 2.093 120 L HA -0.188 4.153 4.340 0.002 0.000 0.208 120 L C 2.549 179.446 176.870 0.045 0.000 1.085 120 L CA 1.766 56.663 54.840 0.095 0.000 0.755 120 L CB -0.582 41.564 42.059 0.145 0.000 0.904 120 L HN 0.163 nan 8.230 nan 0.000 0.435 121 K N 0.865 121.317 120.400 0.086 0.000 2.026 121 K HA -0.216 4.105 4.320 0.002 0.000 0.208 121 K C 1.876 178.521 176.600 0.075 0.000 1.048 121 K CA 1.690 58.058 56.287 0.135 0.000 0.929 121 K CB -0.039 32.625 32.500 0.273 0.000 0.713 121 K HN 0.286 nan 8.250 nan 0.000 0.439 122 E N 0.075 120.293 120.200 0.030 0.000 2.160 122 E HA -0.186 4.165 4.350 0.002 0.000 0.195 122 E C 1.615 178.181 176.600 -0.056 0.000 0.991 122 E CA 1.110 57.504 56.400 -0.010 0.000 0.810 122 E CB -0.007 29.659 29.700 -0.057 0.000 0.742 122 E HN 0.305 nan 8.360 nan 0.000 0.466 123 R N 0.741 121.176 120.500 -0.109 0.000 2.388 123 R HA 0.117 4.458 4.340 0.002 0.000 0.247 123 R C -0.121 176.158 176.300 -0.035 0.000 0.931 123 R CA -0.143 55.892 56.100 -0.109 0.000 1.082 123 R CB 0.073 30.244 30.300 -0.214 0.000 1.135 123 R HN 0.082 nan 8.270 nan 0.000 0.525 124 N N 1.367 120.067 118.700 0.001 0.000 2.707 124 N HA -0.185 4.556 4.740 0.002 0.000 0.253 124 N C -0.724 174.805 175.510 0.031 0.000 0.998 124 N CA 1.108 54.175 53.050 0.027 0.000 0.751 124 N CB -0.691 37.809 38.487 0.022 0.000 0.920 124 N HN 0.197 nan 8.380 nan 0.000 0.539 125 S N -0.642 115.081 115.700 0.038 0.000 2.578 125 S HA 0.450 4.921 4.470 0.002 0.000 0.283 125 S C 1.098 175.738 174.600 0.067 0.000 1.195 125 S CA -0.610 57.621 58.200 0.051 0.000 1.050 125 S CB 1.253 64.491 63.200 0.062 0.000 1.012 125 S HN 0.299 nan 8.310 nan 0.000 0.511 126 R N 1.811 122.348 120.500 0.062 0.000 2.468 126 R HA 0.206 4.547 4.340 0.002 0.000 0.280 126 R C -0.129 176.206 176.300 0.058 0.000 0.963 126 R CA -0.184 55.954 56.100 0.063 0.000 1.083 126 R CB 0.322 30.653 30.300 0.052 0.000 1.200 126 R HN 0.471 nan 8.270 nan 0.000 0.541 127 K N 2.653 123.091 120.400 0.064 0.000 2.382 127 K HA 0.116 4.437 4.320 0.002 0.000 0.275 127 K C -2.139 174.481 176.600 0.033 0.000 1.009 127 K CA -1.299 55.021 56.287 0.054 0.000 0.970 127 K CB 0.446 32.992 32.500 0.076 0.000 0.934 127 K HN -0.064 nan 8.250 nan 0.000 0.479 128 P HA 0.233 nan 4.420 nan 0.000 0.276 128 P C -0.548 176.689 177.300 -0.106 0.000 1.261 128 P CA -0.256 62.797 63.100 -0.079 0.000 0.800 128 P CB 0.865 32.463 31.700 -0.171 0.000 1.066 129 I N 0.585 121.082 120.570 -0.122 0.000 2.474 129 I HA 0.327 4.498 4.170 0.002 0.000 0.294 129 I C -0.298 175.755 176.117 -0.106 0.000 1.005 129 I CA -0.909 60.350 61.300 -0.068 0.000 1.113 129 I CB 1.337 39.326 38.000 -0.018 0.000 1.289 129 I HN 0.295 nan 8.210 nan 0.000 0.436 130 Y N 3.692 124.041 120.300 0.082 0.000 2.360 130 Y HA 0.486 5.037 4.550 0.002 0.000 0.337 130 Y C 0.352 176.299 175.900 0.079 0.000 1.039 130 Y CA -0.229 57.961 58.100 0.150 0.000 1.109 130 Y CB 2.110 40.727 38.460 0.261 0.000 1.201 130 Y HN 0.491 nan 8.280 nan 0.000 0.458 131 S N 1.618 117.506 115.700 0.313 0.000 2.541 131 S HA 0.236 4.707 4.470 0.002 0.000 0.271 131 S C -0.337 174.384 174.600 0.202 0.000 1.133 131 S CA -0.916 57.379 58.200 0.159 0.000 0.876 131 S CB 0.703 63.952 63.200 0.081 0.000 1.105 131 S HN 0.788 nan 8.310 nan 0.000 0.470 132 N N 1.739 120.514 118.700 0.124 0.000 2.280 132 N HA 0.116 4.857 4.740 0.002 0.000 0.192 132 N C -0.038 175.503 175.510 0.051 0.000 1.109 132 N CA -0.149 52.985 53.050 0.140 0.000 0.855 132 N CB 0.478 39.042 38.487 0.129 0.000 0.974 132 N HN 0.259 nan 8.380 nan 0.000 0.482 133 S N 0.498 116.207 115.700 0.016 0.000 2.409 133 S HA 0.152 4.623 4.470 0.002 0.000 0.308 133 S C 0.905 175.466 174.600 -0.066 0.000 1.080 133 S CA -0.574 57.597 58.200 -0.049 0.000 1.081 133 S CB 0.384 63.533 63.200 -0.084 0.000 1.009 133 S HN 0.234 nan 8.310 nan 0.000 0.502 134 Q N 2.644 122.402 119.800 -0.070 0.000 2.170 134 Q HA -0.100 4.241 4.340 0.002 0.000 0.203 134 Q C 1.725 177.641 176.000 -0.140 0.000 0.976 134 Q CA 1.715 57.477 55.803 -0.068 0.000 0.858 134 Q CB -0.331 28.375 28.738 -0.053 0.000 0.907 134 Q HN 0.687 nan 8.270 nan 0.000 0.433 135 T N 1.122 115.523 114.554 -0.255 0.000 2.674 135 T HA -0.150 4.201 4.350 0.002 0.000 0.265 135 T C 1.962 176.242 174.700 -0.700 0.000 1.039 135 T CA 1.382 63.167 62.100 -0.524 0.000 1.150 135 T CB -0.294 68.165 68.868 -0.682 0.000 0.864 135 T HN 0.416 nan 8.240 nan 0.000 0.427 136 A N 0.896 123.433 122.820 -0.471 0.000 1.933 136 A HA -0.012 4.309 4.320 0.002 0.000 0.218 136 A C 2.288 179.923 177.584 0.084 0.000 1.175 136 A CA 1.173 53.120 52.037 -0.150 0.000 0.628 136 A CB -0.782 18.198 19.000 -0.033 0.000 0.814 136 A HN 0.537 nan 8.150 nan 0.000 0.444 137 I N -0.694 119.886 120.570 0.017 0.000 2.226 137 I HA -0.252 3.919 4.170 0.002 0.000 0.245 137 I C 2.562 178.759 176.117 0.133 0.000 1.100 137 I CA 1.820 63.170 61.300 0.083 0.000 1.374 137 I CB -0.236 37.798 38.000 0.056 0.000 1.057 137 I HN 0.384 nan 8.210 nan 0.000 0.413 138 K N 0.369 120.820 120.400 0.085 0.000 2.057 138 K HA -0.211 4.110 4.320 0.002 0.000 0.206 138 K C 2.143 178.930 176.600 0.312 0.000 1.050 138 K CA 1.495 57.873 56.287 0.152 0.000 0.935 138 K CB -0.136 32.426 32.500 0.103 0.000 0.715 138 K HN 0.185 nan 8.250 nan 0.000 0.439 139 W N 0.835 122.201 121.300 0.111 0.000 2.338 139 W HA -0.149 4.512 4.660 0.001 0.000 0.304 139 W C 2.086 178.787 176.519 0.303 0.000 1.212 139 W CA 0.473 57.874 57.345 0.093 0.000 1.264 139 W CB -1.062 28.339 29.460 -0.099 0.000 1.142 139 W HN -0.084 nan 8.180 nan 0.000 0.512 140 V N 0.558 120.859 119.914 0.644 0.000 2.358 140 V HA -0.289 3.832 4.120 0.002 0.000 0.246 140 V C 2.384 178.699 176.094 0.368 0.000 1.047 140 V CA 2.253 64.855 62.300 0.504 0.000 1.035 140 V CB -0.895 31.082 31.823 0.257 0.000 0.658 140 V HN 0.136 nan 8.190 nan 0.000 0.452 141 K N 0.027 120.607 120.400 0.299 0.000 2.097 141 K HA -0.227 4.094 4.320 0.002 0.000 0.206 141 K C 1.542 178.269 176.600 0.213 0.000 1.049 141 K CA 1.961 58.392 56.287 0.240 0.000 0.933 141 K CB -0.166 32.444 32.500 0.183 0.000 0.717 141 K HN 0.415 nan 8.250 nan 0.000 0.442 142 D N 0.576 121.109 120.400 0.223 0.000 2.347 142 D HA -0.011 4.630 4.640 0.002 0.000 0.213 142 D C -0.150 176.252 176.300 0.170 0.000 0.985 142 D CA 0.469 54.571 54.000 0.170 0.000 0.879 142 D CB 0.237 41.130 40.800 0.155 0.000 0.919 142 D HN 0.180 nan 8.370 nan 0.000 0.526 143 K N -0.800 119.749 120.400 0.247 0.000 3.069 143 K HA -0.243 4.078 4.320 0.002 0.000 0.267 143 K C -0.142 176.572 176.600 0.190 0.000 1.082 143 K CA 0.517 56.962 56.287 0.264 0.000 0.782 143 K CB -0.981 31.640 32.500 0.202 0.000 1.230 143 K HN 0.026 nan 8.250 nan 0.000 0.488 144 K N 0.290 120.753 120.400 0.105 0.000 2.619 144 K HA 0.474 4.795 4.320 0.002 0.000 0.251 144 K C -1.433 174.873 176.600 -0.489 0.000 0.987 144 K CA -0.062 56.161 56.287 -0.106 0.000 0.844 144 K CB 1.695 34.145 32.500 -0.083 0.000 1.237 144 K HN 0.165 nan 8.250 nan 0.000 0.447 145 A N 4.503 126.826 122.820 -0.827 0.000 2.343 145 A HA 0.270 4.591 4.320 0.002 0.000 0.305 145 A C -0.133 176.554 177.584 -1.496 0.000 1.308 145 A CA -0.281 50.736 52.037 -1.699 0.000 0.949 145 A CB -0.021 18.044 19.000 -1.558 0.000 1.148 145 A HN 0.676 nan 8.150 nan 0.000 0.545 146 K N 2.699 121.933 120.400 -1.943 0.000 3.006 146 K HA 0.139 4.460 4.320 0.002 0.000 0.262 146 K C 0.193 176.520 176.600 -0.454 0.000 1.289 146 K CA 0.021 55.851 56.287 -0.761 0.000 1.245 146 K CB -0.133 32.197 32.500 -0.284 0.000 1.614 146 K HN 0.614 nan 8.250 nan 0.000 0.322 147 S N 0.212 115.631 115.700 -0.469 0.000 2.513 147 S HA 0.044 4.515 4.470 0.002 0.000 0.276 147 S C 1.282 175.989 174.600 0.177 0.000 1.254 147 S CA -0.572 57.589 58.200 -0.065 0.000 1.053 147 S CB 1.140 64.189 63.200 -0.252 0.000 0.958 147 S HN 0.564 nan 8.310 nan 0.000 0.491 148 T N 3.346 118.002 114.554 0.170 0.000 3.129 148 T HA 0.123 4.474 4.350 0.002 0.000 0.251 148 T C 0.672 175.493 174.700 0.202 0.000 1.117 148 T CA -0.220 61.978 62.100 0.163 0.000 1.034 148 T CB -0.338 68.599 68.868 0.116 0.000 0.968 148 T HN 0.433 nan 8.240 nan 0.000 0.526 149 L N 3.018 124.384 121.223 0.238 0.000 2.559 149 L HA 0.255 4.596 4.340 0.002 0.000 0.274 149 L C 0.451 177.554 176.870 0.390 0.000 1.205 149 L CA -0.099 54.886 54.840 0.242 0.000 0.907 149 L CB 0.286 42.413 42.059 0.114 0.000 1.153 149 L HN 0.132 nan 8.230 nan 0.000 0.490 150 V N 7.172 127.228 119.914 0.236 0.000 2.788 150 V HA 0.027 4.148 4.120 0.002 0.000 0.307 150 V C 0.616 176.863 176.094 0.256 0.000 1.069 150 V CA 0.063 62.469 62.300 0.177 0.000 1.173 150 V CB 0.443 32.327 31.823 0.102 0.000 0.925 150 V HN 0.939 nan 8.190 nan 0.000 0.492 151 R N 5.283 125.828 120.500 0.075 0.000 2.246 151 R HA 0.492 4.833 4.340 0.002 0.000 0.332 151 R C -0.531 175.768 176.300 -0.002 0.000 0.974 151 R CA -0.290 55.793 56.100 -0.029 0.000 0.837 151 R CB 0.495 30.497 30.300 -0.496 0.000 1.145 151 R HN 1.046 nan 8.270 nan 0.000 0.467 152 N N 1.406 120.151 118.700 0.075 0.000 3.364 152 N HA 0.072 4.813 4.740 0.002 0.000 0.294 152 N C -0.254 175.296 175.510 0.067 0.000 1.562 152 N CA -0.780 52.298 53.050 0.046 0.000 0.862 152 N CB 0.328 38.840 38.487 0.041 0.000 1.691 152 N HN 0.172 nan 8.380 nan 0.000 0.572 153 E N -0.080 120.148 120.200 0.046 0.000 2.130 153 E HA -0.159 4.192 4.350 0.002 0.000 0.196 153 E C 0.922 177.557 176.600 0.058 0.000 0.998 153 E CA 1.536 57.964 56.400 0.047 0.000 0.806 153 E CB -0.101 29.618 29.700 0.032 0.000 0.738 153 E HN 0.538 nan 8.360 nan 0.000 0.459 154 E N -0.366 119.870 120.200 0.060 0.000 2.152 154 E HA -0.066 4.285 4.350 0.002 0.000 0.192 154 E C 1.585 178.233 176.600 0.080 0.000 0.983 154 E CA 1.644 58.079 56.400 0.060 0.000 0.818 154 E CB -0.017 29.714 29.700 0.051 0.000 0.758 154 E HN 0.449 nan 8.360 nan 0.000 0.467 155 T N -2.773 111.854 114.554 0.122 0.000 3.176 155 T HA 0.465 4.816 4.350 0.002 0.000 0.263 155 T C 1.603 176.454 174.700 0.251 0.000 1.021 155 T CA 0.405 62.608 62.100 0.172 0.000 0.905 155 T CB 0.643 69.659 68.868 0.245 0.000 1.057 155 T HN 0.034 nan 8.240 nan 0.000 0.558 156 A N 1.721 124.649 122.820 0.180 0.000 1.902 156 A HA 0.099 4.420 4.320 0.002 0.000 0.217 156 A C 2.119 179.808 177.584 0.174 0.000 1.181 156 A CA 1.414 53.557 52.037 0.178 0.000 0.623 156 A CB -0.776 18.286 19.000 0.103 0.000 0.818 156 A HN 0.500 nan 8.150 nan 0.000 0.443 157 L N -0.508 120.787 121.223 0.119 0.000 1.994 157 L HA -0.109 4.232 4.340 0.002 0.000 0.208 157 L C 2.216 179.143 176.870 0.095 0.000 1.071 157 L CA 2.176 57.073 54.840 0.095 0.000 0.745 157 L CB -0.629 41.468 42.059 0.062 0.000 0.892 157 L HN 0.374 nan 8.230 nan 0.000 0.431 158 I N -1.331 119.274 120.570 0.059 0.000 2.264 158 I HA -0.288 3.883 4.170 0.002 0.000 0.248 158 I C 2.047 178.154 176.117 -0.016 0.000 1.111 158 I CA 1.568 62.860 61.300 -0.013 0.000 1.382 158 I CB -0.426 37.505 38.000 -0.116 0.000 1.060 158 I HN 0.374 nan 8.210 nan 0.000 0.418 159 W N 1.013 122.343 121.300 0.050 0.000 2.388 159 W HA -0.162 4.499 4.660 0.001 0.000 0.294 159 W C 2.683 179.229 176.519 0.044 0.000 1.212 159 W CA 1.336 58.702 57.345 0.036 0.000 1.271 159 W CB -0.233 29.236 29.460 0.015 0.000 1.126 159 W HN 0.040 nan 8.180 nan 0.000 0.535 160 K N 0.709 121.273 120.400 0.274 0.000 2.057 160 K HA -0.197 4.124 4.320 0.002 0.000 0.207 160 K C 1.741 178.434 176.600 0.155 0.000 1.049 160 K CA 1.464 57.860 56.287 0.181 0.000 0.931 160 K CB -0.547 32.029 32.500 0.127 0.000 0.714 160 K HN 0.222 nan 8.250 nan 0.000 0.440 161 L N 0.693 121.996 121.223 0.133 0.000 2.093 161 L HA -0.146 4.195 4.340 0.002 0.000 0.208 161 L C 2.444 179.403 176.870 0.148 0.000 1.085 161 L CA 0.609 55.517 54.840 0.113 0.000 0.755 161 L CB -0.331 41.790 42.059 0.104 0.000 0.904 161 L HN 0.002 nan 8.230 nan 0.000 0.435 162 V N -0.171 119.847 119.914 0.173 0.000 2.358 162 V HA -0.265 3.856 4.120 0.002 0.000 0.246 162 V C 2.135 178.401 176.094 0.287 0.000 1.047 162 V CA 1.790 64.238 62.300 0.247 0.000 1.035 162 V CB -0.498 31.381 31.823 0.092 0.000 0.658 162 V HN 0.436 nan 8.190 nan 0.000 0.452 163 D N -0.247 120.310 120.400 0.263 0.000 2.117 163 D HA -0.213 4.428 4.640 0.002 0.000 0.197 163 D C 2.131 178.542 176.300 0.185 0.000 0.987 163 D CA 1.563 55.691 54.000 0.213 0.000 0.829 163 D CB -0.169 40.734 40.800 0.173 0.000 0.961 163 D HN 0.594 nan 8.370 nan 0.000 0.460 164 E N 0.573 120.870 120.200 0.161 0.000 2.085 164 E HA -0.173 4.178 4.350 0.002 0.000 0.194 164 E C 1.989 178.684 176.600 0.159 0.000 0.994 164 E CA 1.107 57.589 56.400 0.137 0.000 0.801 164 E CB 0.032 29.786 29.700 0.090 0.000 0.743 164 E HN 0.175 nan 8.360 nan 0.000 0.453 165 A N 0.993 123.903 122.820 0.150 0.000 1.898 165 A HA -0.202 4.119 4.320 0.002 0.000 0.216 165 A C 1.918 179.652 177.584 0.250 0.000 1.181 165 A CA 1.552 53.653 52.037 0.107 0.000 0.620 165 A CB -0.458 18.523 19.000 -0.032 0.000 0.819 165 A HN 0.315 nan 8.150 nan 0.000 0.442 166 E N -0.690 119.707 120.200 0.328 0.000 2.077 166 E HA -0.237 4.114 4.350 0.002 0.000 0.193 166 E C 2.050 178.799 176.600 0.248 0.000 0.989 166 E CA 1.307 57.899 56.400 0.320 0.000 0.800 166 E CB -0.130 29.721 29.700 0.253 0.000 0.746 166 E HN 0.696 nan 8.360 nan 0.000 0.452 167 E N 0.628 120.957 120.200 0.216 0.000 2.085 167 E HA -0.226 4.125 4.350 0.002 0.000 0.194 167 E C 1.629 178.366 176.600 0.229 0.000 0.994 167 E CA 1.448 57.958 56.400 0.183 0.000 0.801 167 E CB -0.421 29.376 29.700 0.161 0.000 0.743 167 E HN 0.372 nan 8.360 nan 0.000 0.453 168 W N 0.588 121.936 121.300 0.080 0.000 2.355 168 W HA -0.117 4.544 4.660 0.001 0.000 0.309 168 W C 1.880 178.482 176.519 0.137 0.000 1.206 168 W CA 1.887 59.257 57.345 0.042 0.000 1.284 168 W CB -0.311 29.059 29.460 -0.150 0.000 1.145 168 W HN 0.115 nan 8.180 nan 0.000 0.502 169 L N 0.709 122.190 121.223 0.429 0.000 2.131 169 L HA -0.244 4.097 4.340 0.002 0.000 0.210 169 L C 1.790 178.756 176.870 0.160 0.000 1.092 169 L CA 1.162 56.207 54.840 0.342 0.000 0.759 169 L CB -0.856 41.427 42.059 0.373 0.000 0.903 169 L HN 0.072 nan 8.230 nan 0.000 0.435 170 N N -0.698 118.080 118.700 0.131 0.000 2.398 170 N HA -0.035 4.706 4.740 0.002 0.000 0.188 170 N C 1.189 176.695 175.510 -0.006 0.000 1.122 170 N CA 1.293 54.384 53.050 0.067 0.000 0.866 170 N CB 0.350 38.884 38.487 0.078 0.000 0.970 170 N HN 0.428 nan 8.380 nan 0.000 0.462 171 T N -3.559 110.972 114.554 -0.039 0.000 3.209 171 T HA 0.254 4.605 4.350 0.002 0.000 0.295 171 T C -0.256 174.146 174.700 -0.497 0.000 0.977 171 T CA -0.300 61.692 62.100 -0.180 0.000 0.922 171 T CB 0.052 68.834 68.868 -0.143 0.000 1.152 171 T HN -0.006 nan 8.240 nan 0.000 0.527 172 H N 1.229 120.004 119.070 -0.492 0.000 2.961 172 H HA 0.658 5.215 4.556 0.001 0.000 0.371 172 H C -0.219 174.909 175.328 -0.333 0.000 1.190 172 H CA -0.618 55.088 56.048 -0.571 0.000 1.138 172 H CB 1.836 30.841 29.762 -1.262 0.000 1.816 172 H HN 0.275 nan 8.280 nan 0.000 0.551 173 T N -0.704 113.800 114.554 -0.083 0.000 2.952 173 T HA 0.696 5.047 4.350 0.002 0.000 0.286 173 T C -1.006 173.757 174.700 0.106 0.000 1.024 173 T CA -0.812 61.248 62.100 -0.066 0.000 1.029 173 T CB 1.142 69.956 68.868 -0.091 0.000 1.094 173 T HN 0.634 nan 8.240 nan 0.000 0.515 174 Y N -1.749 118.586 120.300 0.060 0.000 2.581 174 Y HA 0.646 5.197 4.550 0.001 0.000 0.337 174 Y C 0.167 176.117 175.900 0.083 0.000 1.108 174 Y CA -1.206 56.963 58.100 0.115 0.000 1.033 174 Y CB 1.215 39.802 38.460 0.212 0.000 1.318 174 Y HN 0.653 nan 8.280 nan 0.000 0.459 175 E N 0.570 120.922 120.200 0.253 0.000 2.452 175 E HA 0.089 4.440 4.350 0.002 0.000 0.197 175 E C -0.318 176.404 176.600 0.204 0.000 1.022 175 E CA 0.160 56.650 56.400 0.151 0.000 0.890 175 E CB 0.461 30.223 29.700 0.103 0.000 0.918 175 E HN 0.712 nan 8.360 nan 0.000 0.496 176 T N 3.887 118.630 114.554 0.315 0.000 2.831 176 T HA 0.065 4.416 4.350 0.002 0.000 0.291 176 T C -2.374 172.450 174.700 0.206 0.000 0.981 176 T CA -0.764 61.468 62.100 0.220 0.000 1.174 176 T CB 0.497 69.454 68.868 0.149 0.000 0.929 176 T HN -0.077 nan 8.240 nan 0.000 0.532 177 P HA 0.331 nan 4.420 nan 0.000 0.282 177 P C -0.404 176.915 177.300 0.030 0.000 1.274 177 P CA -0.350 62.791 63.100 0.069 0.000 0.770 177 P CB 0.369 32.080 31.700 0.017 0.000 0.867 178 I N 4.784 125.393 120.570 0.065 0.000 2.291 178 I HA 0.212 4.383 4.170 0.002 0.000 0.290 178 I C 0.113 176.246 176.117 0.027 0.000 1.050 178 I CA -0.270 61.051 61.300 0.035 0.000 1.245 178 I CB 0.233 38.277 38.000 0.074 0.000 1.405 178 I HN 0.094 nan 8.210 nan 0.000 0.478 179 L N 6.272 127.481 121.223 -0.023 0.000 2.331 179 L HA 0.489 4.830 4.340 0.002 0.000 0.275 179 L C 0.280 177.284 176.870 0.224 0.000 1.022 179 L CA -1.063 53.801 54.840 0.041 0.000 0.812 179 L CB 1.304 43.282 42.059 -0.134 0.000 1.257 179 L HN 0.402 nan 8.230 nan 0.000 0.435 180 K N 2.888 123.418 120.400 0.216 0.000 2.312 180 K HA 0.047 4.368 4.320 0.002 0.000 0.287 180 K C -0.719 176.072 176.600 0.318 0.000 1.062 180 K CA -0.263 56.152 56.287 0.214 0.000 0.934 180 K CB 0.689 33.236 32.500 0.077 0.000 1.027 180 K HN 0.544 nan 8.250 nan 0.000 0.478 181 W N 6.465 127.874 121.300 0.183 0.000 2.446 181 W HA 0.022 4.683 4.660 0.002 0.000 0.316 181 W C -0.415 175.997 176.519 -0.179 0.000 1.376 181 W CA -0.258 57.141 57.345 0.089 0.000 1.300 181 W CB 0.720 30.205 29.460 0.043 0.000 1.351 181 W HN 0.422 nan 8.180 nan 0.000 0.530 182 Q N 5.228 124.336 119.800 -1.154 0.000 3.004 182 Q HA -0.008 4.333 4.340 0.002 0.000 0.256 182 Q C 1.541 176.929 176.000 -1.021 0.000 1.387 182 Q CA 0.335 55.392 55.803 -1.245 0.000 0.962 182 Q CB -0.108 27.450 28.738 -1.968 0.000 1.676 182 Q HN 0.515 nan 8.270 nan 0.000 0.568 183 T N 1.419 115.736 114.554 -0.394 0.000 2.699 183 T HA -0.204 4.147 4.350 0.002 0.000 0.268 183 T C 1.358 175.969 174.700 -0.148 0.000 1.036 183 T CA 1.959 64.019 62.100 -0.066 0.000 1.147 183 T CB -0.023 68.911 68.868 0.109 0.000 0.862 183 T HN 0.655 nan 8.240 nan 0.000 0.446 184 D N 1.485 121.756 120.400 -0.217 0.000 2.144 184 D HA -0.147 4.494 4.640 0.002 0.000 0.199 184 D C 1.783 177.956 176.300 -0.213 0.000 0.984 184 D CA 1.140 55.037 54.000 -0.172 0.000 0.834 184 D CB -0.262 40.440 40.800 -0.165 0.000 0.955 184 D HN 0.361 nan 8.370 nan 0.000 0.465 185 K N -0.879 119.268 120.400 -0.420 0.000 2.186 185 K HA 0.019 4.340 4.320 0.002 0.000 0.202 185 K C 1.441 177.938 176.600 -0.171 0.000 1.052 185 K CA 0.597 56.635 56.287 -0.415 0.000 0.965 185 K CB 0.164 32.195 32.500 -0.782 0.000 0.746 185 K HN 0.263 nan 8.250 nan 0.000 0.457 186 W N 0.668 121.808 121.300 -0.267 0.000 2.871 186 W HA 0.359 5.020 4.660 0.002 0.000 0.340 186 W C 0.622 177.143 176.519 0.003 0.000 1.058 186 W CA 0.246 57.453 57.345 -0.230 0.000 1.633 186 W CB -0.272 28.825 29.460 -0.604 0.000 1.067 186 W HN 0.167 nan 8.180 nan 0.000 0.554 187 G N 1.502 110.439 108.800 0.228 0.000 2.660 187 G HA2 -0.233 3.728 3.960 0.002 0.000 0.247 187 G HA3 -0.233 3.728 3.960 0.002 0.000 0.247 187 G C -0.617 174.540 174.900 0.428 0.000 1.328 187 G CA -0.622 44.632 45.100 0.256 0.000 0.884 187 G HN 0.011 nan 8.290 nan 0.000 0.531 188 E N -0.614 119.749 120.200 0.272 0.000 2.413 188 E HA 0.399 4.750 4.350 0.002 0.000 0.263 188 E C 1.116 177.736 176.600 0.034 0.000 1.015 188 E CA -0.048 56.459 56.400 0.178 0.000 0.916 188 E CB 0.578 30.312 29.700 0.058 0.000 0.947 188 E HN 0.833 nan 8.360 nan 0.000 0.440 189 I N 3.815 124.150 120.570 -0.391 0.000 2.872 189 I HA -0.094 4.077 4.170 0.002 0.000 0.291 189 I C 1.179 176.913 176.117 -0.639 0.000 1.216 189 I CA 0.197 60.784 61.300 -1.189 0.000 1.424 189 I CB 0.672 38.044 38.000 -1.048 0.000 1.351 189 I HN 0.616 nan 8.210 nan 0.000 0.592 190 K N 5.682 125.656 120.400 -0.710 0.000 2.283 190 K HA 0.021 4.342 4.320 0.002 0.000 0.202 190 K C 1.293 177.725 176.600 -0.281 0.000 1.048 190 K CA 1.684 57.762 56.287 -0.349 0.000 0.948 190 K CB -0.163 32.186 32.500 -0.252 0.000 0.742 190 K HN 0.704 nan 8.250 nan 0.000 0.458 191 A N 0.495 123.123 122.820 -0.321 0.000 2.259 191 A HA 0.045 4.366 4.320 0.002 0.000 0.208 191 A C 0.123 177.578 177.584 -0.215 0.000 1.201 191 A CA 0.005 51.880 52.037 -0.270 0.000 0.824 191 A CB -0.693 18.155 19.000 -0.253 0.000 0.838 191 A HN 0.446 nan 8.150 nan 0.000 0.485 192 D N -2.229 118.071 120.400 -0.167 0.000 2.378 192 D HA 0.114 4.755 4.640 0.002 0.000 0.238 192 D C 0.630 176.896 176.300 -0.056 0.000 1.180 192 D CA 0.379 54.354 54.000 -0.041 0.000 0.895 192 D CB 0.250 41.026 40.800 -0.040 0.000 1.192 192 D HN 0.285 nan 8.370 nan 0.000 0.438 193 Y N 0.965 121.220 120.300 -0.075 0.000 2.397 193 Y HA 0.268 4.819 4.550 0.001 0.000 0.292 193 Y C 1.502 177.372 175.900 -0.051 0.000 1.115 193 Y CA 1.087 59.149 58.100 -0.063 0.000 1.208 193 Y CB -0.012 38.417 38.460 -0.052 0.000 1.046 193 Y HN 0.663 nan 8.280 nan 0.000 0.552 194 G N 0.000 108.860 108.800 0.099 0.000 5.446 194 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 194 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 194 G CA 0.000 45.127 45.100 0.045 0.000 0.502 194 G HN 0.000 nan 8.290 nan 0.000 0.925