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 2h1g_1_A DATA FIRST_RESID 40 DATA SEQUENCE SDAPNFVLED TNGKRIELSD LKGKGVFLNF WGTWAEPAKK EFPYMANQYK DATA SEQUENCE HFKSQGVEIV AVNVGESKIA VHNFMKSYGV NFPVVLDTDR QVLDAYDVSP DATA SEQUENCE LPTTFLINPE GKVVKVVTGT MTESMIHDYM NLIKPG 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 40 S HA 0.000 nan 4.470 nan 0.000 0.327 40 S C 0.000 174.609 174.600 0.015 0.000 1.055 40 S CA 0.000 58.211 58.200 0.018 0.000 1.107 40 S CB 0.000 63.215 63.200 0.025 0.000 0.593 41 D N 2.884 123.283 120.400 -0.003 0.000 2.455 41 D HA 0.378 5.015 4.640 -0.004 0.000 0.241 41 D C 0.346 176.628 176.300 -0.030 0.000 1.138 41 D CA 0.515 54.508 54.000 -0.012 0.000 0.877 41 D CB 1.109 41.896 40.800 -0.022 0.000 1.187 41 D HN 0.655 nan 8.370 nan 0.000 0.451 42 A N 4.384 127.199 122.820 -0.009 0.000 2.302 42 A HA 0.427 4.745 4.320 -0.004 0.000 0.295 42 A C -2.116 175.435 177.584 -0.054 0.000 1.235 42 A CA -1.271 50.766 52.037 -0.001 0.000 0.876 42 A CB 0.140 19.204 19.000 0.107 0.000 1.133 42 A HN 0.317 nan 8.150 nan 0.000 0.533 43 P HA -0.014 nan 4.420 nan 0.000 0.260 43 P C 0.107 177.445 177.300 0.063 0.000 1.185 43 P CA 0.330 63.317 63.100 -0.187 0.000 0.763 43 P CB 0.222 31.647 31.700 -0.458 0.000 0.776 44 N N 2.276 120.990 118.700 0.024 0.000 2.326 44 N HA 0.419 5.157 4.740 -0.004 0.000 0.239 44 N C -0.638 174.943 175.510 0.117 0.000 1.301 44 N CA -0.269 52.760 53.050 -0.035 0.000 0.909 44 N CB 0.235 38.689 38.487 -0.055 0.000 1.156 44 N HN 0.319 nan 8.380 nan 0.000 0.462 45 F N -1.824 118.170 119.950 0.073 0.000 2.769 45 F HA 0.490 5.016 4.527 -0.001 0.000 0.313 45 F C -2.036 173.794 175.800 0.051 0.000 1.146 45 F CA -1.140 56.903 58.000 0.072 0.000 0.934 45 F CB 0.550 39.621 39.000 0.118 0.000 1.283 45 F HN 0.032 nan 8.300 nan 0.000 0.443 46 V N 3.030 123.150 119.914 0.343 0.000 2.482 46 V HA 0.724 4.841 4.120 -0.004 0.000 0.295 46 V C -0.619 175.620 176.094 0.241 0.000 1.026 46 V CA -0.535 61.905 62.300 0.233 0.000 0.856 46 V CB 1.361 33.250 31.823 0.111 0.000 1.001 46 V HN 0.853 nan 8.190 nan 0.000 0.424 47 L N 2.720 124.091 121.223 0.246 0.000 2.359 47 L HA 0.663 5.000 4.340 -0.004 0.000 0.256 47 L C -0.425 176.519 176.870 0.123 0.000 1.026 47 L CA -0.858 54.076 54.840 0.157 0.000 0.828 47 L CB 2.968 45.106 42.059 0.131 0.000 1.406 47 L HN 0.519 nan 8.230 nan 0.000 0.413 48 E N 0.573 120.825 120.200 0.086 0.000 2.249 48 E HA 0.170 4.518 4.350 -0.004 0.000 0.280 48 E C -0.987 175.662 176.600 0.082 0.000 1.016 48 E CA -0.617 55.828 56.400 0.077 0.000 0.830 48 E CB 1.236 30.971 29.700 0.058 0.000 1.081 48 E HN 0.492 nan 8.360 nan 0.000 0.395 49 D N 0.656 121.108 120.400 0.088 0.000 2.274 49 D HA -0.105 4.533 4.640 -0.004 0.000 0.256 49 D C 0.826 177.177 176.300 0.086 0.000 1.274 49 D CA -0.113 53.943 54.000 0.094 0.000 0.998 49 D CB -0.035 40.822 40.800 0.095 0.000 1.139 49 D HN 0.392 nan 8.370 nan 0.000 0.540 50 T N -3.394 111.218 114.554 0.097 0.000 3.380 50 T HA 0.102 4.450 4.350 -0.004 0.000 0.250 50 T C -0.010 174.739 174.700 0.080 0.000 1.082 50 T CA -0.539 61.620 62.100 0.098 0.000 0.968 50 T CB -1.009 67.939 68.868 0.134 0.000 1.027 50 T HN 0.451 nan 8.240 nan 0.000 0.575 51 N N 0.797 119.537 118.700 0.066 0.000 2.588 51 N HA 0.266 5.004 4.740 -0.004 0.000 0.298 51 N C 1.054 176.590 175.510 0.044 0.000 1.718 51 N CA -0.088 52.993 53.050 0.052 0.000 0.888 51 N CB 0.796 39.313 38.487 0.050 0.000 1.389 51 N HN 0.472 nan 8.380 nan 0.000 0.491 52 G N 1.567 110.394 108.800 0.045 0.000 2.212 52 G HA2 -0.347 3.611 3.960 -0.004 0.000 0.267 52 G HA3 -0.347 3.611 3.960 -0.004 0.000 0.267 52 G C 0.135 175.061 174.900 0.043 0.000 1.002 52 G CA 0.610 45.734 45.100 0.040 0.000 0.729 52 G HN 0.449 nan 8.290 nan 0.000 0.517 53 K N 0.579 121.009 120.400 0.050 0.000 2.248 53 K HA 0.310 4.628 4.320 -0.004 0.000 0.281 53 K C 0.831 177.464 176.600 0.056 0.000 1.054 53 K CA -0.838 55.478 56.287 0.049 0.000 0.903 53 K CB 0.416 32.946 32.500 0.050 0.000 1.077 53 K HN 0.350 nan 8.250 nan 0.000 0.474 54 R N 6.420 126.951 120.500 0.050 0.000 2.401 54 R HA 0.133 4.471 4.340 -0.004 0.000 0.299 54 R C -0.681 175.653 176.300 0.057 0.000 1.064 54 R CA 0.022 56.156 56.100 0.056 0.000 1.000 54 R CB 0.226 30.553 30.300 0.046 0.000 0.973 54 R HN 0.560 nan 8.270 nan 0.000 0.438 55 I N 4.023 124.640 120.570 0.078 0.000 2.418 55 I HA 0.247 4.415 4.170 -0.004 0.000 0.287 55 I C -0.324 175.817 176.117 0.039 0.000 1.008 55 I CA -0.699 60.641 61.300 0.067 0.000 1.104 55 I CB 1.851 39.912 38.000 0.102 0.000 1.264 55 I HN 0.683 nan 8.210 nan 0.000 0.438 56 E N 4.740 124.917 120.200 -0.038 0.000 2.171 56 E HA 0.209 4.557 4.350 -0.004 0.000 0.271 56 E C 0.199 176.650 176.600 -0.249 0.000 0.916 56 E CA -0.681 55.640 56.400 -0.132 0.000 0.774 56 E CB 2.127 31.782 29.700 -0.074 0.000 1.128 56 E HN 0.571 nan 8.360 nan 0.000 0.403 57 L N 4.055 124.966 121.223 -0.521 0.000 2.083 57 L HA -0.151 4.187 4.340 -0.004 0.000 0.209 57 L C 2.012 178.738 176.870 -0.240 0.000 1.083 57 L CA 2.507 57.038 54.840 -0.514 0.000 0.752 57 L CB -0.500 41.039 42.059 -0.867 0.000 0.899 57 L HN 0.707 nan 8.230 nan 0.000 0.433 58 S N -2.139 113.447 115.700 -0.190 0.000 2.453 58 S HA -0.133 4.335 4.470 -0.004 0.000 0.231 58 S C 1.634 176.191 174.600 -0.071 0.000 1.005 58 S CA 0.828 58.965 58.200 -0.104 0.000 0.949 58 S CB -0.642 62.508 63.200 -0.083 0.000 0.774 58 S HN 0.454 nan 8.310 nan 0.000 0.510 59 D N 2.143 122.499 120.400 -0.073 0.000 2.218 59 D HA 0.001 4.639 4.640 -0.004 0.000 0.204 59 D C 1.448 177.729 176.300 -0.031 0.000 0.976 59 D CA 0.835 54.810 54.000 -0.042 0.000 0.853 59 D CB -0.327 40.453 40.800 -0.033 0.000 0.939 59 D HN 0.456 nan 8.370 nan 0.000 0.481 60 L N 0.057 121.255 121.223 -0.042 0.000 2.612 60 L HA 0.075 4.413 4.340 -0.004 0.000 0.230 60 L C 0.700 177.563 176.870 -0.011 0.000 1.140 60 L CA -0.083 54.747 54.840 -0.018 0.000 0.896 60 L CB -0.190 41.860 42.059 -0.015 0.000 1.065 60 L HN -0.253 nan 8.230 nan 0.000 0.447 61 K N 0.773 121.161 120.400 -0.019 0.000 2.511 61 K HA 0.146 4.464 4.320 -0.004 0.000 0.280 61 K C 1.156 177.756 176.600 -0.000 0.000 1.008 61 K CA 1.068 57.350 56.287 -0.009 0.000 1.050 61 K CB 0.307 32.799 32.500 -0.012 0.000 0.889 61 K HN 0.274 nan 8.250 nan 0.000 0.484 62 G N 2.772 111.575 108.800 0.006 0.000 2.339 62 G HA2 -0.236 3.722 3.960 -0.004 0.000 0.209 62 G HA3 -0.236 3.722 3.960 -0.004 0.000 0.209 62 G C -0.251 174.658 174.900 0.017 0.000 1.015 62 G CA -0.334 44.772 45.100 0.010 0.000 0.635 62 G HN 0.502 nan 8.290 nan 0.000 0.499 63 K N 0.777 121.189 120.400 0.020 0.000 2.118 63 K HA 0.590 4.908 4.320 -0.004 0.000 0.254 63 K C 0.628 177.250 176.600 0.037 0.000 0.961 63 K CA -0.011 56.295 56.287 0.031 0.000 0.876 63 K CB 1.687 34.209 32.500 0.037 0.000 1.077 63 K HN 0.357 nan 8.250 nan 0.000 0.440 64 G N 0.504 109.333 108.800 0.047 0.000 2.415 64 G HA2 0.389 4.347 3.960 -0.004 0.000 0.269 64 G HA3 0.389 4.347 3.960 -0.004 0.000 0.269 64 G C -0.904 174.035 174.900 0.066 0.000 1.209 64 G CA -0.411 44.720 45.100 0.051 0.000 0.835 64 G HN 0.311 nan 8.290 nan 0.000 0.534 65 V N 2.583 122.535 119.914 0.064 0.000 2.444 65 V HA 0.285 4.403 4.120 -0.004 0.000 0.294 65 V C -0.838 175.310 176.094 0.090 0.000 1.022 65 V CA -0.663 61.680 62.300 0.072 0.000 0.850 65 V CB 1.508 33.356 31.823 0.041 0.000 0.992 65 V HN 0.670 nan 8.190 nan 0.000 0.426 66 F N 6.360 126.271 119.950 -0.065 0.000 2.406 66 F HA 0.472 4.997 4.527 -0.003 0.000 0.358 66 F C -0.107 175.630 175.800 -0.106 0.000 1.161 66 F CA -0.420 57.520 58.000 -0.100 0.000 1.185 66 F CB 0.767 39.666 39.000 -0.169 0.000 1.421 66 F HN 0.394 nan 8.300 nan 0.000 0.576 67 L N 7.207 128.322 121.223 -0.179 0.000 2.282 67 L HA 0.306 4.644 4.340 -0.004 0.000 0.287 67 L C -0.578 176.166 176.870 -0.211 0.000 1.075 67 L CA 0.047 54.792 54.840 -0.158 0.000 0.839 67 L CB 0.142 42.130 42.059 -0.119 0.000 1.219 67 L HN 0.517 nan 8.230 nan 0.000 0.434 68 N N 4.798 123.384 118.700 -0.189 0.000 2.417 68 N HA 0.274 5.012 4.740 -0.004 0.000 0.274 68 N C -1.409 174.071 175.510 -0.050 0.000 0.987 68 N CA -0.456 52.561 53.050 -0.055 0.000 0.912 68 N CB 0.756 39.305 38.487 0.104 0.000 1.177 68 N HN 0.328 nan 8.380 nan 0.000 0.490 69 F N 4.461 124.509 119.950 0.164 0.000 2.411 69 F HA 0.468 4.992 4.527 -0.006 0.000 0.350 69 F C 0.328 176.238 175.800 0.184 0.000 1.114 69 F CA -0.448 57.628 58.000 0.128 0.000 1.135 69 F CB 0.710 39.745 39.000 0.058 0.000 1.120 69 F HN 0.357 nan 8.300 nan 0.000 0.495 70 W N 2.343 123.665 121.300 0.037 0.000 3.074 70 W HA 0.804 5.461 4.660 -0.004 0.000 0.332 70 W C -1.310 174.939 176.519 -0.450 0.000 1.253 70 W CA -1.758 55.467 57.345 -0.199 0.000 1.180 70 W CB 1.256 30.613 29.460 -0.171 0.000 1.445 70 W HN 0.753 nan 8.180 nan 0.000 0.573 71 G N -0.144 108.160 108.800 -0.825 0.000 2.642 71 G HA2 0.445 4.403 3.960 -0.004 0.000 0.293 71 G HA3 0.445 4.403 3.960 -0.004 0.000 0.293 71 G C 0.458 174.678 174.900 -1.133 0.000 1.341 71 G CA -0.046 44.143 45.100 -1.519 0.000 0.916 71 G HN 0.765 nan 8.290 nan 0.000 0.474 72 T N -2.642 111.377 114.554 -0.892 0.000 2.915 72 T HA -0.151 4.196 4.350 -0.004 0.000 0.269 72 T C 1.891 176.431 174.700 -0.266 0.000 1.071 72 T CA 1.946 63.647 62.100 -0.666 0.000 1.132 72 T CB -0.388 68.348 68.868 -0.219 0.000 0.878 72 T HN 0.790 nan 8.240 nan 0.000 0.479 73 W N 2.518 123.759 121.300 -0.098 0.000 2.465 73 W HA 0.545 5.202 4.660 -0.004 0.000 0.268 73 W C 0.841 177.352 176.519 -0.013 0.000 1.242 73 W CA -0.566 56.764 57.345 -0.024 0.000 1.248 73 W CB -0.600 28.841 29.460 -0.032 0.000 1.118 73 W HN 0.291 nan 8.180 nan 0.000 0.587 74 A N 2.498 125.093 122.820 -0.375 0.000 2.444 74 A HA 0.129 4.447 4.320 -0.004 0.000 0.273 74 A C 1.384 178.922 177.584 -0.078 0.000 1.136 74 A CA -0.119 51.816 52.037 -0.169 0.000 0.799 74 A CB 0.262 19.065 19.000 -0.328 0.000 1.081 74 A HN 0.295 nan 8.150 nan 0.000 0.509 75 E N 2.907 123.117 120.200 0.017 0.000 2.150 75 E HA -0.111 4.236 4.350 -0.004 0.000 0.193 75 E C -0.759 175.820 176.600 -0.035 0.000 0.985 75 E CA 1.258 57.663 56.400 0.009 0.000 0.814 75 E CB -1.269 28.458 29.700 0.045 0.000 0.752 75 E HN 0.568 nan 8.360 nan 0.000 0.466 76 P HA -0.139 nan 4.420 nan 0.000 0.215 76 P C 1.239 178.486 177.300 -0.089 0.000 1.157 76 P CA 2.023 65.110 63.100 -0.022 0.000 0.874 76 P CB -0.117 31.591 31.700 0.015 0.000 0.790 77 A N -0.590 122.122 122.820 -0.180 0.000 2.178 77 A HA -0.195 4.123 4.320 -0.004 0.000 0.218 77 A C 1.954 179.257 177.584 -0.468 0.000 1.157 77 A CA 1.449 53.249 52.037 -0.394 0.000 0.689 77 A CB -0.941 17.639 19.000 -0.699 0.000 0.787 77 A HN 0.217 nan 8.150 nan 0.000 0.465 78 K N -0.793 119.386 120.400 -0.367 0.000 2.186 78 K HA -0.021 4.297 4.320 -0.004 0.000 0.202 78 K C 1.805 178.166 176.600 -0.399 0.000 1.052 78 K CA 1.060 56.947 56.287 -0.666 0.000 0.965 78 K CB -0.015 32.231 32.500 -0.424 0.000 0.746 78 K HN 0.126 nan 8.250 nan 0.000 0.457 79 K N 1.354 121.611 120.400 -0.238 0.000 2.103 79 K HA -0.049 4.269 4.320 -0.004 0.000 0.204 79 K C 1.509 177.811 176.600 -0.497 0.000 1.052 79 K CA 1.306 57.443 56.287 -0.249 0.000 0.945 79 K CB 0.214 32.664 32.500 -0.082 0.000 0.722 79 K HN 0.186 nan 8.250 nan 0.000 0.443 80 E N -1.476 118.585 120.200 -0.232 0.000 2.389 80 E HA 0.043 4.390 4.350 -0.004 0.000 0.199 80 E C 1.324 177.997 176.600 0.123 0.000 0.978 80 E CA 0.016 56.386 56.400 -0.051 0.000 0.912 80 E CB 0.044 29.857 29.700 0.188 0.000 0.907 80 E HN 0.096 nan 8.360 nan 0.000 0.494 81 F N 1.515 121.358 119.950 -0.178 0.000 2.186 81 F HA 0.011 4.536 4.527 -0.004 0.000 0.299 81 F C -0.714 175.087 175.800 0.001 0.000 1.090 81 F CA 0.141 58.114 58.000 -0.046 0.000 1.307 81 F CB -1.372 37.569 39.000 -0.098 0.000 1.019 81 F HN 0.026 nan 8.300 nan 0.000 0.489 82 P HA -0.160 nan 4.420 nan 0.000 0.218 82 P C 1.355 178.726 177.300 0.119 0.000 1.149 82 P CA 1.385 64.512 63.100 0.045 0.000 0.817 82 P CB -0.205 31.466 31.700 -0.047 0.000 0.785 83 Y N -1.080 119.278 120.300 0.096 0.000 2.145 83 Y HA -0.103 4.445 4.550 -0.004 0.000 0.286 83 Y C 2.474 178.378 175.900 0.007 0.000 1.145 83 Y CA 0.677 58.809 58.100 0.053 0.000 1.148 83 Y CB -1.653 36.835 38.460 0.046 0.000 0.981 83 Y HN -0.075 nan 8.280 nan 0.000 0.507 84 M N -0.560 119.104 119.600 0.107 0.000 2.108 84 M HA -0.206 4.272 4.480 -0.004 0.000 0.261 84 M C 2.446 178.712 176.300 -0.055 0.000 1.066 84 M CA 1.870 57.066 55.300 -0.173 0.000 1.107 84 M CB -0.469 31.837 32.600 -0.491 0.000 1.356 84 M HN 0.265 nan 8.290 nan 0.000 0.406 85 A N 0.043 122.966 122.820 0.171 0.000 1.972 85 A HA -0.190 4.127 4.320 -0.004 0.000 0.219 85 A C 1.824 179.546 177.584 0.230 0.000 1.169 85 A CA 2.173 54.385 52.037 0.292 0.000 0.635 85 A CB -0.852 18.277 19.000 0.214 0.000 0.810 85 A HN 0.526 nan 8.150 nan 0.000 0.446 86 N N -0.630 118.180 118.700 0.183 0.000 2.135 86 N HA -0.124 4.613 4.740 -0.004 0.000 0.186 86 N C 1.891 177.501 175.510 0.167 0.000 1.027 86 N CA 1.459 54.607 53.050 0.164 0.000 0.849 86 N CB -0.227 38.361 38.487 0.167 0.000 1.002 86 N HN 0.351 nan 8.380 nan 0.000 0.425 87 Q N -0.558 119.349 119.800 0.177 0.000 2.135 87 Q HA -0.171 4.166 4.340 -0.004 0.000 0.204 87 Q C 1.630 177.832 176.000 0.337 0.000 0.981 87 Q CA 1.037 56.991 55.803 0.251 0.000 0.856 87 Q CB -0.730 28.141 28.738 0.222 0.000 0.902 87 Q HN 0.543 nan 8.270 nan 0.000 0.425 88 Y N 1.962 122.309 120.300 0.078 0.000 2.256 88 Y HA -0.234 4.313 4.550 -0.004 0.000 0.288 88 Y C 1.999 177.947 175.900 0.080 0.000 1.155 88 Y CA 1.354 59.492 58.100 0.064 0.000 1.203 88 Y CB -0.021 38.456 38.460 0.027 0.000 0.980 88 Y HN 0.045 nan 8.280 nan 0.000 0.530 89 K N -1.291 119.190 120.400 0.135 0.000 2.032 89 K HA -0.259 4.059 4.320 -0.004 0.000 0.209 89 K C 2.251 178.825 176.600 -0.043 0.000 1.048 89 K CA 1.674 57.969 56.287 0.013 0.000 0.927 89 K CB -0.501 32.035 32.500 0.061 0.000 0.712 89 K HN 0.458 nan 8.250 nan 0.000 0.441 90 H N -0.466 118.533 119.070 -0.119 0.000 2.261 90 H HA -0.076 4.478 4.556 -0.004 0.000 0.301 90 H C 1.824 176.946 175.328 -0.343 0.000 1.067 90 H CA 1.832 57.717 56.048 -0.273 0.000 1.297 90 H CB 0.027 29.540 29.762 -0.414 0.000 1.377 90 H HN 0.111 nan 8.280 nan 0.000 0.492 91 F N 1.328 121.238 119.950 -0.067 0.000 2.604 91 F HA -0.013 4.512 4.527 -0.003 0.000 0.298 91 F C 2.581 178.268 175.800 -0.188 0.000 1.131 91 F CA 0.592 58.518 58.000 -0.123 0.000 1.457 91 F CB -0.120 38.853 39.000 -0.045 0.000 1.095 91 F HN 0.129 nan 8.300 nan 0.000 0.574 92 K N 0.770 121.048 120.400 -0.204 0.000 2.032 92 K HA -0.183 4.135 4.320 -0.004 0.000 0.209 92 K C 1.993 178.485 176.600 -0.180 0.000 1.048 92 K CA 1.837 57.913 56.287 -0.351 0.000 0.927 92 K CB -0.242 31.779 32.500 -0.798 0.000 0.712 92 K HN 0.265 nan 8.250 nan 0.000 0.441 93 S N 0.189 115.772 115.700 -0.196 0.000 2.650 93 S HA 0.045 4.513 4.470 -0.004 0.000 0.219 93 S C 1.141 175.667 174.600 -0.124 0.000 0.960 93 S CA -0.020 58.093 58.200 -0.145 0.000 0.925 93 S CB 0.316 63.420 63.200 -0.161 0.000 0.775 93 S HN 0.302 nan 8.310 nan 0.000 0.525 94 Q N 0.746 120.482 119.800 -0.107 0.000 2.319 94 Q HA 0.242 4.580 4.340 -0.004 0.000 0.202 94 Q C 1.062 177.072 176.000 0.016 0.000 0.896 94 Q CA 0.512 56.285 55.803 -0.050 0.000 0.942 94 Q CB 0.477 29.201 28.738 -0.023 0.000 1.083 94 Q HN 0.799 nan 8.270 nan 0.000 0.510 95 G N 0.771 109.579 108.800 0.012 0.000 2.140 95 G HA2 -0.203 3.755 3.960 -0.004 0.000 0.211 95 G HA3 -0.203 3.755 3.960 -0.004 0.000 0.211 95 G C -0.111 174.826 174.900 0.063 0.000 1.013 95 G CA 0.022 45.139 45.100 0.029 0.000 0.705 95 G HN 0.177 nan 8.290 nan 0.000 0.508 96 V N -0.119 119.852 119.914 0.094 0.000 2.547 96 V HA 0.796 4.914 4.120 -0.004 0.000 0.299 96 V C 0.137 176.324 176.094 0.157 0.000 1.040 96 V CA -0.519 61.846 62.300 0.108 0.000 0.913 96 V CB 1.933 33.808 31.823 0.087 0.000 0.992 96 V HN 0.476 nan 8.190 nan 0.000 0.449 97 E N 3.132 123.428 120.200 0.159 0.000 2.266 97 E HA 0.669 5.017 4.350 -0.004 0.000 0.268 97 E C -1.479 175.201 176.600 0.134 0.000 0.879 97 E CA -0.451 56.081 56.400 0.220 0.000 0.762 97 E CB 1.812 31.600 29.700 0.147 0.000 1.199 97 E HN 0.549 nan 8.360 nan 0.000 0.422 98 I N 2.930 123.510 120.570 0.017 0.000 2.493 98 I HA 0.510 4.678 4.170 -0.004 0.000 0.298 98 I C -0.861 175.203 176.117 -0.089 0.000 0.998 98 I CA -1.191 60.009 61.300 -0.167 0.000 1.137 98 I CB 1.985 39.558 38.000 -0.712 0.000 1.310 98 I HN 0.258 nan 8.210 nan 0.000 0.445 99 V N 4.929 124.823 119.914 -0.034 0.000 2.498 99 V HA 0.422 4.540 4.120 -0.004 0.000 0.283 99 V C -0.051 176.048 176.094 0.008 0.000 1.015 99 V CA -0.631 61.688 62.300 0.033 0.000 0.867 99 V CB 1.457 33.326 31.823 0.077 0.000 1.025 99 V HN 0.814 nan 8.190 nan 0.000 0.441 100 A N 4.724 127.609 122.820 0.107 0.000 2.316 100 A HA 0.676 4.994 4.320 -0.004 0.000 0.311 100 A C -0.163 177.677 177.584 0.426 0.000 1.339 100 A CA -0.303 51.891 52.037 0.262 0.000 0.960 100 A CB 0.492 19.636 19.000 0.239 0.000 1.152 100 A HN 0.694 nan 8.150 nan 0.000 0.547 101 V N 5.365 125.358 119.914 0.132 0.000 2.353 101 V HA 0.074 4.192 4.120 -0.004 0.000 0.264 101 V C 0.729 176.708 176.094 -0.192 0.000 1.049 101 V CA -0.762 61.469 62.300 -0.115 0.000 0.896 101 V CB 0.376 31.841 31.823 -0.597 0.000 1.025 101 V HN 0.938 nan 8.190 nan 0.000 0.475 102 N N 4.253 122.738 118.700 -0.359 0.000 2.513 102 N HA 0.040 4.778 4.740 -0.004 0.000 0.268 102 N C 0.096 175.290 175.510 -0.526 0.000 1.180 102 N CA -0.309 52.111 53.050 -1.049 0.000 0.948 102 N CB 1.880 39.716 38.487 -1.085 0.000 1.083 102 N HN 0.371 nan 8.380 nan 0.000 0.455 103 V N 3.494 123.097 119.914 -0.518 0.000 2.159 103 V HA 0.172 4.290 4.120 -0.004 0.000 0.296 103 V C 1.504 177.536 176.094 -0.103 0.000 1.762 103 V CA 0.573 62.757 62.300 -0.194 0.000 1.708 103 V CB -0.990 30.769 31.823 -0.107 0.000 1.484 103 V HN 0.976 nan 8.190 nan 0.000 0.512 104 G N 1.189 109.916 108.800 -0.122 0.000 2.149 104 G HA2 -0.203 3.755 3.960 -0.004 0.000 0.235 104 G HA3 -0.203 3.755 3.960 -0.004 0.000 0.235 104 G C -0.005 174.872 174.900 -0.038 0.000 1.018 104 G CA -0.007 45.059 45.100 -0.057 0.000 0.728 104 G HN 0.575 nan 8.290 nan 0.000 0.508 105 E N 0.340 120.491 120.200 -0.082 0.000 2.312 105 E HA 0.530 4.877 4.350 -0.004 0.000 0.259 105 E C 1.036 177.622 176.600 -0.023 0.000 1.122 105 E CA 0.025 56.402 56.400 -0.038 0.000 0.922 105 E CB 0.814 30.464 29.700 -0.084 0.000 1.109 105 E HN 0.515 nan 8.360 nan 0.000 0.442 106 S N 0.090 115.796 115.700 0.010 0.000 2.603 106 S HA 0.074 4.542 4.470 -0.004 0.000 0.268 106 S C 0.936 175.559 174.600 0.039 0.000 1.317 106 S CA -0.577 57.636 58.200 0.022 0.000 1.012 106 S CB 1.515 64.733 63.200 0.031 0.000 0.926 106 S HN 0.629 nan 8.310 nan 0.000 0.539 107 K N -0.025 120.398 120.400 0.039 0.000 2.152 107 K HA -0.114 4.204 4.320 -0.004 0.000 0.206 107 K C 1.456 178.114 176.600 0.097 0.000 1.048 107 K CA 1.335 57.657 56.287 0.058 0.000 0.933 107 K CB -0.333 32.186 32.500 0.033 0.000 0.721 107 K HN 0.671 nan 8.250 nan 0.000 0.447 108 I N 0.897 121.516 120.570 0.082 0.000 2.333 108 I HA -0.131 4.037 4.170 -0.004 0.000 0.246 108 I C 2.281 178.512 176.117 0.189 0.000 1.106 108 I CA 1.150 62.519 61.300 0.115 0.000 1.411 108 I CB -0.591 37.453 38.000 0.073 0.000 1.082 108 I HN 0.159 nan 8.210 nan 0.000 0.420 109 A N 0.241 123.151 122.820 0.150 0.000 1.873 109 A HA -0.212 4.105 4.320 -0.004 0.000 0.218 109 A C 2.473 180.205 177.584 0.246 0.000 1.193 109 A CA 2.505 54.645 52.037 0.172 0.000 0.629 109 A CB -1.263 17.808 19.000 0.117 0.000 0.826 109 A HN 0.236 nan 8.150 nan 0.000 0.447 110 V N 0.095 120.143 119.914 0.224 0.000 2.237 110 V HA -0.313 3.805 4.120 -0.004 0.000 0.245 110 V C 2.581 178.908 176.094 0.388 0.000 1.046 110 V CA 2.258 64.754 62.300 0.326 0.000 1.007 110 V CB -1.136 30.825 31.823 0.229 0.000 0.638 110 V HN 0.843 nan 8.190 nan 0.000 0.445 111 H N 0.630 119.819 119.070 0.198 0.000 2.390 111 H HA -0.185 4.369 4.556 -0.004 0.000 0.298 111 H C 2.174 177.595 175.328 0.156 0.000 1.106 111 H CA 2.298 58.438 56.048 0.153 0.000 1.297 111 H CB -0.153 29.669 29.762 0.101 0.000 1.375 111 H HN 0.579 nan 8.280 nan 0.000 0.509 112 N N -0.512 118.309 118.700 0.202 0.000 2.058 112 N HA -0.159 4.579 4.740 -0.004 0.000 0.191 112 N C 1.920 177.503 175.510 0.121 0.000 1.037 112 N CA 1.068 54.184 53.050 0.110 0.000 0.848 112 N CB -0.290 38.309 38.487 0.188 0.000 1.021 112 N HN 0.183 nan 8.380 nan 0.000 0.422 113 F N 1.874 121.905 119.950 0.136 0.000 2.171 113 F HA -0.083 4.442 4.527 -0.003 0.000 0.300 113 F C 2.321 178.232 175.800 0.185 0.000 1.090 113 F CA 1.229 59.359 58.000 0.217 0.000 1.293 113 F CB -0.079 39.087 39.000 0.276 0.000 1.013 113 F HN -0.016 nan 8.300 nan 0.000 0.486 114 M N -0.268 119.502 119.600 0.283 0.000 2.117 114 M HA -0.230 4.248 4.480 -0.004 0.000 0.262 114 M C 2.328 178.579 176.300 -0.083 0.000 1.065 114 M CA 1.729 57.083 55.300 0.091 0.000 1.114 114 M CB -0.459 32.172 32.600 0.052 0.000 1.361 114 M HN 0.031 nan 8.290 nan 0.000 0.408 115 K N -0.051 120.251 120.400 -0.164 0.000 2.001 115 K HA -0.108 4.209 4.320 -0.004 0.000 0.208 115 K C 2.074 178.536 176.600 -0.230 0.000 1.048 115 K CA 1.666 57.825 56.287 -0.214 0.000 0.932 115 K CB -0.011 32.320 32.500 -0.281 0.000 0.715 115 K HN 0.160 nan 8.250 nan 0.000 0.437 116 S N 0.067 115.596 115.700 -0.285 0.000 2.380 116 S HA -0.178 4.290 4.470 -0.004 0.000 0.229 116 S C 1.142 175.309 174.600 -0.722 0.000 1.043 116 S CA 1.493 59.382 58.200 -0.519 0.000 1.038 116 S CB -0.269 62.533 63.200 -0.662 0.000 0.872 116 S HN 0.342 nan 8.310 nan 0.000 0.456 117 Y N 0.700 120.803 120.300 -0.329 0.000 2.658 117 Y HA 0.396 4.944 4.550 -0.003 0.000 0.276 117 Y C 1.412 177.210 175.900 -0.171 0.000 1.167 117 Y CA -0.460 57.472 58.100 -0.279 0.000 1.230 117 Y CB -0.224 38.000 38.460 -0.392 0.000 1.144 117 Y HN 0.254 nan 8.280 nan 0.000 0.529 118 G N 1.145 109.882 108.800 -0.105 0.000 2.412 118 G HA2 -0.283 3.675 3.960 -0.004 0.000 0.297 118 G HA3 -0.283 3.675 3.960 -0.004 0.000 0.297 118 G C 0.030 174.866 174.900 -0.106 0.000 0.965 118 G CA 0.194 45.241 45.100 -0.089 0.000 1.134 118 G HN 0.194 nan 8.290 nan 0.000 0.511 119 V N 0.895 120.691 119.914 -0.197 0.000 2.655 119 V HA 0.199 4.317 4.120 -0.004 0.000 0.300 119 V C 1.092 176.960 176.094 -0.377 0.000 1.044 119 V CA 0.715 62.727 62.300 -0.481 0.000 1.095 119 V CB 1.184 32.605 31.823 -0.670 0.000 0.952 119 V HN 0.800 nan 8.190 nan 0.000 0.485 120 N N 3.551 122.038 118.700 -0.355 0.000 2.299 120 N HA 0.186 4.924 4.740 -0.004 0.000 0.246 120 N C -0.744 174.793 175.510 0.044 0.000 1.254 120 N CA -0.383 52.629 53.050 -0.062 0.000 0.879 120 N CB 0.412 38.972 38.487 0.122 0.000 1.214 120 N HN 0.446 nan 8.380 nan 0.000 0.510 121 F N -2.172 117.683 119.950 -0.159 0.000 2.626 121 F HA 0.810 5.334 4.527 -0.004 0.000 0.311 121 F C -3.019 172.639 175.800 -0.237 0.000 1.088 121 F CA -2.959 54.813 58.000 -0.380 0.000 0.949 121 F CB 0.215 38.591 39.000 -1.039 0.000 1.322 121 F HN -0.312 nan 8.300 nan 0.000 0.461 122 P HA 0.220 nan 4.420 nan 0.000 0.262 122 P C -0.865 176.539 177.300 0.173 0.000 1.199 122 P CA -0.027 63.148 63.100 0.125 0.000 0.763 122 P CB 0.929 32.703 31.700 0.123 0.000 0.790 123 V N 5.010 125.007 119.914 0.138 0.000 2.555 123 V HA 0.484 4.602 4.120 -0.004 0.000 0.302 123 V C 0.469 176.677 176.094 0.191 0.000 1.038 123 V CA -0.643 61.791 62.300 0.223 0.000 0.887 123 V CB 2.081 34.055 31.823 0.251 0.000 0.991 123 V HN 0.429 nan 8.190 nan 0.000 0.434 124 V N 3.199 123.223 119.914 0.183 0.000 3.046 124 V HA 0.741 4.859 4.120 -0.004 0.000 0.316 124 V C -0.868 175.262 176.094 0.060 0.000 1.104 124 V CA -1.054 61.314 62.300 0.113 0.000 1.006 124 V CB 2.164 34.050 31.823 0.105 0.000 1.058 124 V HN 0.622 nan 8.190 nan 0.000 0.440 125 L N 1.759 122.998 121.223 0.026 0.000 2.298 125 L HA 0.521 4.859 4.340 -0.004 0.000 0.284 125 L C -0.499 176.347 176.870 -0.040 0.000 1.013 125 L CA -0.203 54.626 54.840 -0.019 0.000 0.824 125 L CB 1.383 43.446 42.059 0.007 0.000 1.221 125 L HN 0.726 nan 8.230 nan 0.000 0.418 126 D N 1.509 121.862 120.400 -0.079 0.000 2.741 126 D HA 0.042 4.679 4.640 -0.004 0.000 0.233 126 D C 1.477 177.751 176.300 -0.045 0.000 1.160 126 D CA -0.091 53.869 54.000 -0.066 0.000 1.003 126 D CB 0.648 41.407 40.800 -0.068 0.000 1.064 126 D HN 0.653 nan 8.370 nan 0.000 0.503 127 T N -0.842 113.695 114.554 -0.027 0.000 2.684 127 T HA -0.258 4.090 4.350 -0.004 0.000 0.267 127 T C 1.108 175.799 174.700 -0.015 0.000 1.036 127 T CA 1.377 63.465 62.100 -0.020 0.000 1.148 127 T CB -0.149 68.715 68.868 -0.006 0.000 0.863 127 T HN 0.313 nan 8.240 nan 0.000 0.436 128 D N 1.067 121.461 120.400 -0.010 0.000 2.491 128 D HA 0.151 4.789 4.640 -0.004 0.000 0.228 128 D C 0.618 176.912 176.300 -0.011 0.000 1.183 128 D CA -0.616 53.379 54.000 -0.008 0.000 0.827 128 D CB -0.575 40.223 40.800 -0.004 0.000 0.989 128 D HN 0.588 nan 8.370 nan 0.000 0.494 129 R N -0.921 119.570 120.500 -0.015 0.000 3.951 129 R HA -0.242 4.096 4.340 -0.004 0.000 0.352 129 R C 1.011 177.300 176.300 -0.018 0.000 1.178 129 R CA 1.266 57.355 56.100 -0.018 0.000 0.949 129 R CB -2.294 27.997 30.300 -0.015 0.000 1.452 129 R HN 0.357 nan 8.270 nan 0.000 0.540 130 Q N 0.398 120.193 119.800 -0.009 0.000 2.123 130 Q HA -0.050 4.288 4.340 -0.004 0.000 0.199 130 Q C 1.989 177.996 176.000 0.011 0.000 0.966 130 Q CA 1.734 57.538 55.803 0.001 0.000 0.845 130 Q CB 0.099 28.845 28.738 0.013 0.000 0.907 130 Q HN 0.332 nan 8.270 nan 0.000 0.439 131 V N 1.494 121.415 119.914 0.011 0.000 2.407 131 V HA -0.251 3.867 4.120 -0.004 0.000 0.248 131 V C 2.260 178.400 176.094 0.076 0.000 1.055 131 V CA 1.388 63.718 62.300 0.049 0.000 1.049 131 V CB -0.641 31.103 31.823 -0.132 0.000 0.662 131 V HN 0.269 nan 8.190 nan 0.000 0.455 132 L N 0.387 121.589 121.223 -0.036 0.000 2.012 132 L HA -0.222 4.115 4.340 -0.004 0.000 0.210 132 L C 2.149 178.921 176.870 -0.164 0.000 1.073 132 L CA 2.220 56.913 54.840 -0.245 0.000 0.748 132 L CB -0.615 41.348 42.059 -0.160 0.000 0.891 132 L HN 0.294 nan 8.230 nan 0.000 0.431 133 D N -0.319 120.038 120.400 -0.073 0.000 2.183 133 D HA -0.062 4.576 4.640 -0.004 0.000 0.203 133 D C 2.211 178.478 176.300 -0.054 0.000 0.969 133 D CA 1.241 55.207 54.000 -0.056 0.000 0.842 133 D CB -0.099 40.679 40.800 -0.037 0.000 0.957 133 D HN 0.519 nan 8.370 nan 0.000 0.484 134 A N -0.164 122.637 122.820 -0.033 0.000 1.972 134 A HA -0.178 4.140 4.320 -0.004 0.000 0.219 134 A C 1.632 179.096 177.584 -0.201 0.000 1.169 134 A CA 1.035 53.028 52.037 -0.073 0.000 0.635 134 A CB -0.659 18.342 19.000 0.001 0.000 0.810 134 A HN 0.249 nan 8.150 nan 0.000 0.446 135 Y N -1.516 118.674 120.300 -0.182 0.000 2.462 135 Y HA 0.145 4.694 4.550 -0.002 0.000 0.261 135 Y C 0.641 176.443 175.900 -0.163 0.000 1.146 135 Y CA 0.299 58.237 58.100 -0.270 0.000 1.283 135 Y CB 0.568 38.726 38.460 -0.502 0.000 1.090 135 Y HN 0.427 nan 8.280 nan 0.000 0.526 136 D N -0.221 120.156 120.400 -0.039 0.000 2.945 136 D HA -0.170 4.468 4.640 -0.004 0.000 0.225 136 D C -0.696 175.614 176.300 0.015 0.000 1.158 136 D CA 0.334 54.328 54.000 -0.010 0.000 0.805 136 D CB -1.169 39.638 40.800 0.011 0.000 1.098 136 D HN -0.023 nan 8.370 nan 0.000 0.426 137 V N 0.543 120.424 119.914 -0.055 0.000 2.649 137 V HA 0.636 4.754 4.120 -0.004 0.000 0.292 137 V C 0.593 176.656 176.094 -0.052 0.000 1.055 137 V CA 0.756 63.020 62.300 -0.059 0.000 1.023 137 V CB 1.572 33.210 31.823 -0.309 0.000 0.992 137 V HN 0.690 nan 8.190 nan 0.000 0.480 138 S N 3.818 119.510 115.700 -0.012 0.000 2.902 138 S HA 0.184 4.652 4.470 -0.004 0.000 0.291 138 S C -2.489 172.117 174.600 0.010 0.000 0.641 138 S CA -1.288 56.917 58.200 0.008 0.000 0.669 138 S CB -0.669 62.541 63.200 0.016 0.000 0.881 138 S HN 0.608 nan 8.310 nan 0.000 0.599 139 P HA 0.429 nan 4.420 nan 0.000 0.273 139 P C -0.844 176.486 177.300 0.051 0.000 1.237 139 P CA -0.314 62.807 63.100 0.035 0.000 0.813 139 P CB 0.224 31.937 31.700 0.021 0.000 0.930 140 L N 0.605 121.873 121.223 0.075 0.000 2.445 140 L HA 0.428 4.766 4.340 -0.004 0.000 0.262 140 L C -2.217 174.685 176.870 0.053 0.000 0.974 140 L CA -1.917 52.968 54.840 0.075 0.000 0.822 140 L CB 2.374 44.490 42.059 0.095 0.000 1.339 140 L HN 0.387 nan 8.230 nan 0.000 0.409 141 P HA 0.194 nan 4.420 nan 0.000 0.272 141 P C -1.001 176.346 177.300 0.080 0.000 1.254 141 P CA -0.194 62.964 63.100 0.095 0.000 0.795 141 P CB 0.648 32.419 31.700 0.119 0.000 1.022 142 T N -0.185 114.441 114.554 0.120 0.000 2.993 142 T HA 0.390 4.738 4.350 -0.004 0.000 0.312 142 T C -0.800 173.902 174.700 0.004 0.000 1.115 142 T CA -0.446 61.655 62.100 0.002 0.000 1.027 142 T CB 1.366 70.205 68.868 -0.048 0.000 1.116 142 T HN 0.297 nan 8.240 nan 0.000 0.464 143 T N 2.889 117.301 114.554 -0.236 0.000 2.797 143 T HA 0.642 4.990 4.350 -0.004 0.000 0.279 143 T C -0.805 173.570 174.700 -0.541 0.000 0.991 143 T CA -0.519 61.370 62.100 -0.353 0.000 0.979 143 T CB 0.387 68.922 68.868 -0.554 0.000 0.943 143 T HN 0.341 nan 8.240 nan 0.000 0.444 144 F N 2.313 122.115 119.950 -0.248 0.000 2.427 144 F HA 0.477 5.003 4.527 -0.001 0.000 0.346 144 F C 0.160 175.786 175.800 -0.289 0.000 1.120 144 F CA -1.209 56.685 58.000 -0.178 0.000 1.033 144 F CB 0.929 39.927 39.000 -0.004 0.000 1.126 144 F HN 0.238 nan 8.300 nan 0.000 0.462 145 L N 5.493 126.640 121.223 -0.126 0.000 2.260 145 L HA 0.470 4.808 4.340 -0.004 0.000 0.289 145 L C -0.519 176.353 176.870 0.003 0.000 1.057 145 L CA -0.311 54.449 54.840 -0.134 0.000 0.811 145 L CB 0.652 42.598 42.059 -0.188 0.000 1.184 145 L HN 0.530 nan 8.230 nan 0.000 0.429 146 I N 3.602 124.188 120.570 0.027 0.000 2.378 146 I HA 0.217 4.384 4.170 -0.004 0.000 0.291 146 I C 0.131 176.272 176.117 0.041 0.000 0.992 146 I CA -0.689 60.643 61.300 0.054 0.000 1.154 146 I CB 1.564 39.605 38.000 0.068 0.000 1.315 146 I HN 0.633 nan 8.210 nan 0.000 0.448 147 N N 7.194 125.917 118.700 0.038 0.000 2.347 147 N HA 0.247 4.985 4.740 -0.004 0.000 0.253 147 N C -2.252 173.276 175.510 0.030 0.000 1.274 147 N CA -1.814 51.256 53.050 0.034 0.000 0.941 147 N CB -0.101 38.405 38.487 0.032 0.000 1.200 147 N HN 0.178 nan 8.380 nan 0.000 0.514 148 P HA -0.075 nan 4.420 nan 0.000 0.221 148 P C 0.358 177.667 177.300 0.015 0.000 1.145 148 P CA 1.266 64.379 63.100 0.022 0.000 0.795 148 P CB 0.196 31.909 31.700 0.023 0.000 0.775 149 E N -1.512 118.698 120.200 0.016 0.000 2.230 149 E HA 0.159 4.507 4.350 -0.004 0.000 0.192 149 E C 1.520 178.125 176.600 0.009 0.000 0.987 149 E CA 1.015 57.422 56.400 0.011 0.000 0.841 149 E CB -0.675 29.032 29.700 0.013 0.000 0.783 149 E HN 0.180 nan 8.360 nan 0.000 0.481 150 G N 0.233 109.042 108.800 0.014 0.000 2.143 150 G HA2 -0.176 3.782 3.960 -0.004 0.000 0.175 150 G HA3 -0.176 3.782 3.960 -0.004 0.000 0.175 150 G C -0.170 174.744 174.900 0.023 0.000 1.004 150 G CA -0.305 44.803 45.100 0.013 0.000 0.671 150 G HN 0.037 nan 8.290 nan 0.000 0.512 151 K N 0.407 120.825 120.400 0.029 0.000 2.156 151 K HA 0.651 4.969 4.320 -0.004 0.000 0.250 151 K C 0.193 176.829 176.600 0.059 0.000 0.955 151 K CA -0.867 55.442 56.287 0.037 0.000 0.855 151 K CB 2.691 35.209 32.500 0.029 0.000 1.101 151 K HN 0.059 nan 8.250 nan 0.000 0.434 152 V N 2.799 122.762 119.914 0.081 0.000 2.439 152 V HA -0.032 4.086 4.120 -0.004 0.000 0.271 152 V C 1.433 177.573 176.094 0.077 0.000 1.040 152 V CA -0.137 62.236 62.300 0.121 0.000 1.002 152 V CB 0.650 32.594 31.823 0.201 0.000 1.000 152 V HN 0.701 nan 8.190 nan 0.000 0.477 153 V N 1.921 121.865 119.914 0.050 0.000 3.608 153 V HA 0.439 4.557 4.120 -0.004 0.000 0.269 153 V C 0.430 176.522 176.094 -0.003 0.000 1.245 153 V CA 0.492 62.806 62.300 0.024 0.000 1.138 153 V CB -0.380 31.456 31.823 0.020 0.000 0.841 153 V HN 0.758 nan 8.190 nan 0.000 0.451 154 K N -0.267 120.116 120.400 -0.028 0.000 2.594 154 K HA 0.504 4.822 4.320 -0.004 0.000 0.262 154 K C -1.749 174.748 176.600 -0.172 0.000 0.954 154 K CA -0.217 56.007 56.287 -0.104 0.000 0.917 154 K CB 1.960 34.355 32.500 -0.176 0.000 1.343 154 K HN -0.049 nan 8.250 nan 0.000 0.428 155 V N 4.476 124.276 119.914 -0.190 0.000 2.370 155 V HA 0.557 4.674 4.120 -0.004 0.000 0.279 155 V C -0.545 175.343 176.094 -0.344 0.000 1.029 155 V CA -0.762 61.323 62.300 -0.358 0.000 0.870 155 V CB 1.536 33.160 31.823 -0.331 0.000 0.984 155 V HN 0.517 nan 8.190 nan 0.000 0.451 156 V N 4.062 123.721 119.914 -0.425 0.000 2.448 156 V HA 0.716 4.834 4.120 -0.004 0.000 0.295 156 V C 0.033 175.999 176.094 -0.215 0.000 1.025 156 V CA -0.278 61.845 62.300 -0.295 0.000 0.859 156 V CB 1.853 33.455 31.823 -0.367 0.000 0.988 156 V HN 0.936 nan 8.190 nan 0.000 0.431 157 T N 2.903 117.390 114.554 -0.112 0.000 2.933 157 T HA 0.729 5.077 4.350 -0.004 0.000 0.305 157 T C 0.068 174.761 174.700 -0.012 0.000 1.092 157 T CA 0.947 63.002 62.100 -0.076 0.000 1.008 157 T CB 1.341 70.154 68.868 -0.092 0.000 1.102 157 T HN 1.953 nan 8.240 nan 0.000 0.469 158 G N 2.722 111.529 108.800 0.012 0.000 2.512 158 G HA2 -0.133 3.824 3.960 -0.004 0.000 0.240 158 G HA3 -0.133 3.824 3.960 -0.004 0.000 0.240 158 G C -0.181 174.756 174.900 0.061 0.000 1.246 158 G CA -0.070 45.052 45.100 0.036 0.000 0.919 158 G HN 1.063 nan 8.290 nan 0.000 0.577 159 T N 1.443 116.040 114.554 0.072 0.000 2.837 159 T HA 0.649 4.997 4.350 -0.004 0.000 0.285 159 T C 0.364 175.138 174.700 0.123 0.000 0.984 159 T CA 0.149 62.306 62.100 0.095 0.000 1.049 159 T CB 0.845 69.762 68.868 0.082 0.000 0.947 159 T HN 0.500 nan 8.240 nan 0.000 0.472 160 M N 3.125 122.821 119.600 0.161 0.000 2.243 160 M HA 0.311 4.789 4.480 -0.004 0.000 0.324 160 M C 0.515 176.913 176.300 0.163 0.000 1.031 160 M CA -0.885 54.523 55.300 0.180 0.000 0.949 160 M CB 1.952 34.708 32.600 0.261 0.000 1.615 160 M HN 0.681 nan 8.290 nan 0.000 0.430 161 T N -1.706 112.879 114.554 0.052 0.000 2.860 161 T HA 0.142 4.490 4.350 -0.004 0.000 0.299 161 T C 0.896 175.470 174.700 -0.209 0.000 1.045 161 T CA -0.557 61.492 62.100 -0.085 0.000 1.071 161 T CB 1.342 70.141 68.868 -0.115 0.000 0.985 161 T HN 0.829 nan 8.240 nan 0.000 0.537 162 E N 0.797 120.647 120.200 -0.583 0.000 2.077 162 E HA -0.164 4.183 4.350 -0.004 0.000 0.193 162 E C 2.255 178.729 176.600 -0.210 0.000 0.989 162 E CA 1.181 57.295 56.400 -0.478 0.000 0.800 162 E CB -0.318 28.945 29.700 -0.728 0.000 0.746 162 E HN 0.696 nan 8.360 nan 0.000 0.452 163 S N -0.074 115.486 115.700 -0.232 0.000 2.390 163 S HA -0.285 4.182 4.470 -0.004 0.000 0.234 163 S C 1.909 176.412 174.600 -0.161 0.000 1.063 163 S CA 2.010 60.101 58.200 -0.183 0.000 1.108 163 S CB -0.234 62.858 63.200 -0.181 0.000 0.975 163 S HN 0.320 nan 8.310 nan 0.000 0.442 164 M N 0.008 119.493 119.600 -0.192 0.000 2.099 164 M HA -0.046 4.432 4.480 -0.004 0.000 0.262 164 M C 2.020 178.088 176.300 -0.387 0.000 1.067 164 M CA 1.437 56.526 55.300 -0.352 0.000 1.124 164 M CB -0.390 32.060 32.600 -0.250 0.000 1.353 164 M HN 0.332 nan 8.290 nan 0.000 0.410 165 I N -0.909 119.612 120.570 -0.082 0.000 2.194 165 I HA -0.392 3.776 4.170 -0.004 0.000 0.246 165 I C 2.433 178.540 176.117 -0.017 0.000 1.093 165 I CA 1.857 63.191 61.300 0.056 0.000 1.355 165 I CB -0.544 37.467 38.000 0.019 0.000 1.046 165 I HN 0.398 nan 8.210 nan 0.000 0.413 166 H N 0.728 119.741 119.070 -0.094 0.000 2.321 166 H HA -0.208 4.346 4.556 -0.003 0.000 0.300 166 H C 1.868 177.172 175.328 -0.041 0.000 1.087 166 H CA 2.039 58.094 56.048 0.011 0.000 1.319 166 H CB 0.091 29.895 29.762 0.070 0.000 1.379 166 H HN 0.246 nan 8.280 nan 0.000 0.501 167 D N -0.043 120.443 120.400 0.143 0.000 2.123 167 D HA -0.172 4.466 4.640 -0.004 0.000 0.196 167 D C 1.859 178.191 176.300 0.052 0.000 0.992 167 D CA 1.104 55.147 54.000 0.072 0.000 0.833 167 D CB -0.403 40.334 40.800 -0.106 0.000 0.954 167 D HN 0.479 nan 8.370 nan 0.000 0.455 168 Y N 0.639 120.966 120.300 0.044 0.000 2.181 168 Y HA -0.042 4.506 4.550 -0.003 0.000 0.288 168 Y C 2.550 178.419 175.900 -0.051 0.000 1.146 168 Y CA 0.465 58.594 58.100 0.049 0.000 1.164 168 Y CB -0.765 37.808 38.460 0.188 0.000 0.982 168 Y HN -0.025 nan 8.280 nan 0.000 0.515 169 M N -0.419 119.112 119.600 -0.116 0.000 2.159 169 M HA -0.242 4.236 4.480 -0.004 0.000 0.263 169 M C 1.835 177.832 176.300 -0.505 0.000 1.063 169 M CA 1.362 56.301 55.300 -0.602 0.000 1.110 169 M CB -0.410 31.261 32.600 -1.548 0.000 1.374 169 M HN 0.212 nan 8.290 nan 0.000 0.411 170 N N 0.968 119.518 118.700 -0.250 0.000 2.069 170 N HA -0.164 4.574 4.740 -0.004 0.000 0.191 170 N C 1.652 177.205 175.510 0.071 0.000 1.031 170 N CA 1.212 54.300 53.050 0.063 0.000 0.852 170 N CB -0.621 37.959 38.487 0.155 0.000 1.018 170 N HN 0.235 nan 8.380 nan 0.000 0.423 171 L N 1.559 122.835 121.223 0.088 0.000 2.197 171 L HA -0.112 4.226 4.340 -0.004 0.000 0.215 171 L C 1.694 178.605 176.870 0.069 0.000 1.095 171 L CA 1.508 56.408 54.840 0.100 0.000 0.764 171 L CB -0.291 41.863 42.059 0.158 0.000 0.897 171 L HN 0.348 nan 8.230 nan 0.000 0.436 172 I N -3.476 117.124 120.570 0.050 0.000 4.139 172 I HA 0.163 4.331 4.170 -0.004 0.000 0.335 172 I C 0.629 176.772 176.117 0.044 0.000 1.327 172 I CA -0.563 60.763 61.300 0.044 0.000 1.112 172 I CB -0.414 37.613 38.000 0.045 0.000 1.058 172 I HN 0.061 nan 8.210 nan 0.000 0.396 173 K N 2.686 123.116 120.400 0.050 0.000 2.382 173 K HA 0.293 4.611 4.320 -0.004 0.000 0.275 173 K C -1.630 175.008 176.600 0.064 0.000 1.009 173 K CA -1.057 55.275 56.287 0.076 0.000 0.970 173 K CB 0.081 32.667 32.500 0.142 0.000 0.934 173 K HN -0.139 nan 8.250 nan 0.000 0.479 174 P HA -0.226 nan 4.420 nan 0.000 0.214 174 P C 0.756 178.079 177.300 0.038 0.000 1.169 174 P CA 1.522 64.645 63.100 0.039 0.000 0.908 174 P CB -0.291 31.427 31.700 0.030 0.000 0.791 175 G N 0.000 108.824 108.800 0.040 0.000 5.446 175 G HA2 0.000 3.958 3.960 -0.004 0.000 0.244 175 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 175 G CA 0.000 45.121 45.100 0.035 0.000 0.502 175 G HN 0.000 nan 8.290 nan 0.000 0.925