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 2aqp_1_A DATA FIRST_RESID 32 DATA SEQUENCE ASIEVKVQQL DPVNGNKDVG TVTITESNYG LVFTPDLQGL SAGLHGFHIH DATA SEQUENCE ENPScEPKEK EGKLTAGLGA GGHWDPKGAK QHGYPWQDDA HLGDLPALTV DATA SEQUENCE LHDGTATNPV LAPRLKHLDD VRGHSIMIHT GGDNHSDHPA PLGGGGPRMA DATA SEQUENCE cGVIK 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 32 A HA 0.000 nan 4.320 nan 0.000 0.244 32 A C 0.000 177.574 177.584 -0.017 0.000 1.274 32 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 32 A CB 0.000 19.000 19.000 0.001 0.000 0.831 33 S N 1.099 116.787 115.700 -0.020 0.000 2.596 33 S HA 0.874 5.388 4.470 0.072 0.000 0.270 33 S C -1.027 173.552 174.600 -0.035 0.000 1.155 33 S CA -0.737 57.442 58.200 -0.035 0.000 0.827 33 S CB 1.218 64.400 63.200 -0.029 0.000 1.130 33 S HN 0.980 nan 8.310 nan 0.000 0.467 34 I N 1.213 121.753 120.570 -0.051 0.000 2.406 34 I HA 0.434 4.648 4.170 0.072 0.000 0.290 34 I C -0.149 175.951 176.117 -0.030 0.000 0.999 34 I CA -0.360 60.917 61.300 -0.039 0.000 1.124 34 I CB 1.847 39.819 38.000 -0.046 0.000 1.289 34 I HN 0.779 nan 8.210 nan 0.000 0.441 35 E N 6.131 126.323 120.200 -0.014 0.000 2.115 35 E HA 0.422 4.815 4.350 0.072 0.000 0.282 35 E C -1.408 175.196 176.600 0.007 0.000 0.987 35 E CA -0.546 55.854 56.400 -0.000 0.000 0.797 35 E CB 1.365 31.066 29.700 0.001 0.000 1.086 35 E HN 0.350 nan 8.360 nan 0.000 0.397 36 V N 5.680 125.609 119.914 0.024 0.000 2.370 36 V HA 0.205 4.368 4.120 0.072 0.000 0.283 36 V C 0.160 176.273 176.094 0.032 0.000 1.023 36 V CA -0.758 61.560 62.300 0.030 0.000 0.857 36 V CB 1.397 33.254 31.823 0.056 0.000 0.985 36 V HN 0.606 nan 8.190 nan 0.000 0.443 37 K N 4.079 124.489 120.400 0.017 0.000 2.339 37 K HA 0.501 4.864 4.320 0.072 0.000 0.286 37 K C -1.035 175.573 176.600 0.012 0.000 1.050 37 K CA -0.226 56.068 56.287 0.011 0.000 0.956 37 K CB 1.017 33.518 32.500 0.002 0.000 0.990 37 K HN 0.508 nan 8.250 nan 0.000 0.475 38 V N 4.736 124.657 119.914 0.013 0.000 2.555 38 V HA 0.282 4.445 4.120 0.072 0.000 0.302 38 V C -0.569 175.519 176.094 -0.011 0.000 1.038 38 V CA -0.820 61.484 62.300 0.006 0.000 0.887 38 V CB 1.739 33.576 31.823 0.023 0.000 0.991 38 V HN 0.823 nan 8.190 nan 0.000 0.434 39 Q N 2.333 122.120 119.800 -0.022 0.000 2.365 39 Q HA 0.445 4.829 4.340 0.072 0.000 0.269 39 Q C -0.778 175.195 176.000 -0.045 0.000 1.061 39 Q CA -0.650 55.135 55.803 -0.030 0.000 0.816 39 Q CB 2.908 31.630 28.738 -0.028 0.000 1.325 39 Q HN 0.741 nan 8.270 nan 0.000 0.446 40 Q N 2.539 122.311 119.800 -0.047 0.000 2.313 40 Q HA 0.198 4.581 4.340 0.072 0.000 0.266 40 Q C -1.170 174.800 176.000 -0.049 0.000 0.989 40 Q CA 0.005 55.774 55.803 -0.056 0.000 0.890 40 Q CB 0.541 29.248 28.738 -0.052 0.000 1.200 40 Q HN 0.533 nan 8.270 nan 0.000 0.396 41 L N 3.963 125.152 121.223 -0.056 0.000 2.275 41 L HA 0.391 4.774 4.340 0.072 0.000 0.288 41 L C -0.399 176.448 176.870 -0.038 0.000 1.046 41 L CA -0.374 54.437 54.840 -0.049 0.000 0.805 41 L CB 1.142 43.164 42.059 -0.061 0.000 1.193 41 L HN 0.649 nan 8.230 nan 0.000 0.426 42 D N 4.762 125.144 120.400 -0.030 0.000 2.337 42 D HA 0.221 4.904 4.640 0.072 0.000 0.238 42 D C -2.177 174.112 176.300 -0.019 0.000 1.331 42 D CA -1.287 52.700 54.000 -0.023 0.000 0.967 42 D CB 2.063 42.851 40.800 -0.020 0.000 1.382 42 D HN 0.102 nan 8.370 nan 0.000 0.549 43 P HA -0.017 nan 4.420 nan 0.000 0.234 43 P C 1.245 178.538 177.300 -0.011 0.000 1.167 43 P CA 0.355 63.447 63.100 -0.014 0.000 0.763 43 P CB 0.764 32.456 31.700 -0.013 0.000 0.835 44 V N -0.399 119.508 119.914 -0.010 0.000 2.490 44 V HA -0.001 4.162 4.120 0.072 0.000 0.238 44 V C 1.518 177.607 176.094 -0.009 0.000 1.056 44 V CA 1.616 63.911 62.300 -0.008 0.000 1.075 44 V CB -1.033 30.785 31.823 -0.007 0.000 0.746 44 V HN 0.052 nan 8.190 nan 0.000 0.479 45 N N 0.073 118.767 118.700 -0.010 0.000 2.353 45 N HA 0.414 5.197 4.740 0.072 0.000 0.185 45 N C 0.464 175.968 175.510 -0.011 0.000 1.098 45 N CA 0.742 53.787 53.050 -0.009 0.000 0.872 45 N CB 0.791 39.273 38.487 -0.009 0.000 0.970 45 N HN 0.555 nan 8.380 nan 0.000 0.467 46 G N 0.571 109.364 108.800 -0.012 0.000 2.885 46 G HA2 -0.175 3.829 3.960 0.072 0.000 0.685 46 G HA3 -0.175 3.829 3.960 0.072 0.000 0.685 46 G C -1.277 173.613 174.900 -0.016 0.000 1.216 46 G CA -1.072 44.020 45.100 -0.013 0.000 0.790 46 G HN 0.018 nan 8.290 nan 0.000 0.631 47 N N 0.529 119.218 118.700 -0.018 0.000 2.416 47 N HA 0.364 5.147 4.740 0.072 0.000 0.246 47 N C 0.313 175.811 175.510 -0.020 0.000 1.260 47 N CA 0.280 53.316 53.050 -0.022 0.000 0.897 47 N CB 1.087 39.560 38.487 -0.024 0.000 1.110 47 N HN 0.769 nan 8.380 nan 0.000 0.439 48 K N 1.000 121.386 120.400 -0.023 0.000 2.345 48 K HA 0.199 4.562 4.320 0.072 0.000 0.255 48 K C -1.333 175.255 176.600 -0.021 0.000 0.934 48 K CA -0.682 55.593 56.287 -0.020 0.000 0.801 48 K CB 1.045 33.532 32.500 -0.021 0.000 1.137 48 K HN 0.335 nan 8.250 nan 0.000 0.424 49 D N 2.766 123.156 120.400 -0.017 0.000 2.450 49 D HA -0.009 4.674 4.640 0.072 0.000 0.247 49 D C 0.776 177.066 176.300 -0.016 0.000 1.162 49 D CA 0.247 54.238 54.000 -0.015 0.000 0.879 49 D CB 1.261 42.055 40.800 -0.011 0.000 1.163 49 D HN 0.368 nan 8.370 nan 0.000 0.472 50 V N -0.070 119.833 119.914 -0.018 0.000 3.330 50 V HA 0.628 4.791 4.120 0.072 0.000 0.309 50 V C 0.818 176.904 176.094 -0.013 0.000 1.481 50 V CA 0.442 62.730 62.300 -0.020 0.000 1.068 50 V CB 0.002 31.806 31.823 -0.033 0.000 0.935 50 V HN 0.729 nan 8.190 nan 0.000 0.453 51 G N 1.069 109.866 108.800 -0.005 0.000 2.337 51 G HA2 0.270 4.273 3.960 0.072 0.000 0.197 51 G HA3 0.270 4.273 3.960 0.072 0.000 0.197 51 G C -0.222 174.686 174.900 0.012 0.000 1.238 51 G CA 0.305 45.407 45.100 0.002 0.000 1.119 51 G HN 1.461 nan 8.290 nan 0.000 0.514 52 T N -2.980 111.587 114.554 0.022 0.000 2.901 52 T HA 0.764 5.157 4.350 0.072 0.000 0.293 52 T C -0.955 173.785 174.700 0.066 0.000 1.084 52 T CA -0.328 61.795 62.100 0.038 0.000 1.008 52 T CB 2.183 71.069 68.868 0.031 0.000 1.170 52 T HN 1.501 nan 8.240 nan 0.000 0.509 53 V N 1.554 121.527 119.914 0.099 0.000 2.487 53 V HA 0.563 4.726 4.120 0.072 0.000 0.298 53 V C -0.113 176.045 176.094 0.107 0.000 1.028 53 V CA -0.641 61.753 62.300 0.157 0.000 0.860 53 V CB 1.899 33.900 31.823 0.297 0.000 0.991 53 V HN 1.152 nan 8.190 nan 0.000 0.427 54 T N 6.437 121.037 114.554 0.076 0.000 2.771 54 T HA 0.637 5.031 4.350 0.072 0.000 0.281 54 T C -0.200 174.467 174.700 -0.055 0.000 0.982 54 T CA -0.096 62.011 62.100 0.012 0.000 0.978 54 T CB 0.705 69.580 68.868 0.012 0.000 0.930 54 T HN 0.395 nan 8.240 nan 0.000 0.447 55 I N 3.970 124.454 120.570 -0.142 0.000 2.336 55 I HA 0.451 4.664 4.170 0.072 0.000 0.292 55 I C 0.733 176.725 176.117 -0.209 0.000 0.991 55 I CA -0.657 60.440 61.300 -0.338 0.000 1.227 55 I CB 1.431 39.140 38.000 -0.485 0.000 1.366 55 I HN 0.640 nan 8.210 nan 0.000 0.466 56 T N 1.071 115.509 114.554 -0.194 0.000 2.916 56 T HA 0.518 4.911 4.350 0.072 0.000 0.292 56 T C -0.567 174.078 174.700 -0.092 0.000 1.064 56 T CA -1.067 60.972 62.100 -0.102 0.000 1.011 56 T CB 1.825 70.664 68.868 -0.048 0.000 1.152 56 T HN 0.462 nan 8.240 nan 0.000 0.510 57 E N 1.013 121.184 120.200 -0.049 0.000 2.249 57 E HA 0.538 4.931 4.350 0.072 0.000 0.280 57 E C -0.145 176.447 176.600 -0.013 0.000 1.016 57 E CA -0.708 55.670 56.400 -0.036 0.000 0.830 57 E CB 1.352 31.036 29.700 -0.026 0.000 1.081 57 E HN 0.769 nan 8.360 nan 0.000 0.395 58 S N 2.146 117.847 115.700 0.002 0.000 2.677 58 S HA 0.285 4.798 4.470 0.072 0.000 0.304 58 S C 0.553 175.128 174.600 -0.042 0.000 1.108 58 S CA -0.894 57.322 58.200 0.027 0.000 0.944 58 S CB 1.197 64.466 63.200 0.115 0.000 1.127 58 S HN 0.397 nan 8.310 nan 0.000 0.511 59 N N -0.075 118.556 118.700 -0.116 0.000 2.585 59 N HA 0.013 4.796 4.740 0.072 0.000 0.188 59 N C -0.096 175.021 175.510 -0.655 0.000 1.102 59 N CA 0.964 53.786 53.050 -0.380 0.000 0.920 59 N CB -0.501 37.693 38.487 -0.490 0.000 0.963 59 N HN 0.691 nan 8.380 nan 0.000 0.447 60 Y N -1.103 119.203 120.300 0.010 0.000 2.500 60 Y HA 0.433 4.990 4.550 0.012 0.000 0.246 60 Y C 1.467 177.385 175.900 0.031 0.000 1.146 60 Y CA 0.005 58.117 58.100 0.021 0.000 1.230 60 Y CB 0.759 39.237 38.460 0.030 0.000 1.214 60 Y HN -0.032 nan 8.280 nan 0.000 0.526 61 G N -0.074 108.777 108.800 0.086 0.000 2.331 61 G HA2 -0.033 3.970 3.960 0.072 0.000 0.402 61 G HA3 -0.033 3.970 3.960 0.072 0.000 0.402 61 G C -1.501 173.447 174.900 0.080 0.000 1.275 61 G CA -1.264 43.881 45.100 0.075 0.000 1.003 61 G HN -0.023 nan 8.290 nan 0.000 0.500 62 L N 0.129 121.413 121.223 0.102 0.000 2.380 62 L HA 0.512 4.895 4.340 0.072 0.000 0.273 62 L C 0.445 177.379 176.870 0.107 0.000 1.138 62 L CA -0.738 54.124 54.840 0.036 0.000 0.832 62 L CB 1.163 43.216 42.059 -0.011 0.000 1.124 62 L HN 0.377 nan 8.230 nan 0.000 0.454 63 V N 3.581 123.483 119.914 -0.021 0.000 2.435 63 V HA 0.350 4.513 4.120 0.072 0.000 0.290 63 V C -0.473 175.574 176.094 -0.078 0.000 1.030 63 V CA -0.376 61.973 62.300 0.082 0.000 0.881 63 V CB 1.501 33.371 31.823 0.078 0.000 0.983 63 V HN 0.347 nan 8.190 nan 0.000 0.445 64 F N 2.123 122.158 119.950 0.142 0.000 2.347 64 F HA 0.476 5.041 4.527 0.064 0.000 0.366 64 F C 0.665 176.569 175.800 0.173 0.000 1.107 64 F CA -0.459 57.649 58.000 0.179 0.000 1.058 64 F CB 1.669 40.835 39.000 0.278 0.000 1.236 64 F HN 0.321 nan 8.300 nan 0.000 0.456 65 T N 5.691 120.375 114.554 0.217 0.000 2.821 65 T HA 0.333 4.726 4.350 0.072 0.000 0.307 65 T C -2.618 172.160 174.700 0.130 0.000 1.034 65 T CA -1.510 60.679 62.100 0.148 0.000 0.953 65 T CB 1.080 69.998 68.868 0.083 0.000 0.968 65 T HN 0.178 nan 8.240 nan 0.000 0.462 66 P HA 0.384 nan 4.420 nan 0.000 0.282 66 P C -0.849 176.474 177.300 0.038 0.000 1.249 66 P CA -0.355 62.785 63.100 0.065 0.000 0.806 66 P CB 1.010 32.708 31.700 -0.004 0.000 0.984 67 D N 2.585 123.003 120.400 0.031 0.000 2.405 67 D HA 0.377 5.060 4.640 0.072 0.000 0.264 67 D C -0.995 175.310 176.300 0.008 0.000 1.240 67 D CA -0.173 53.837 54.000 0.017 0.000 0.893 67 D CB -0.354 40.457 40.800 0.019 0.000 1.198 67 D HN 0.194 nan 8.370 nan 0.000 0.514 68 L N 1.720 122.940 121.223 -0.004 0.000 2.319 68 L HA 0.658 5.041 4.340 0.072 0.000 0.267 68 L C -0.266 176.595 176.870 -0.015 0.000 1.011 68 L CA -0.983 53.849 54.840 -0.015 0.000 0.818 68 L CB 1.980 44.017 42.059 -0.036 0.000 1.316 68 L HN 0.203 nan 8.230 nan 0.000 0.432 69 Q N -0.496 119.294 119.800 -0.017 0.000 2.456 69 Q HA 0.698 5.081 4.340 0.072 0.000 0.284 69 Q C 0.052 176.040 176.000 -0.020 0.000 1.061 69 Q CA -0.239 55.556 55.803 -0.013 0.000 0.799 69 Q CB 1.751 30.485 28.738 -0.006 0.000 1.445 69 Q HN 0.752 nan 8.270 nan 0.000 0.411 70 G N -0.105 108.686 108.800 -0.015 0.000 2.143 70 G HA2 -0.215 3.788 3.960 0.072 0.000 0.249 70 G HA3 -0.215 3.788 3.960 0.072 0.000 0.249 70 G C -0.525 174.357 174.900 -0.030 0.000 0.981 70 G CA 0.271 45.360 45.100 -0.018 0.000 0.665 70 G HN 0.466 nan 8.290 nan 0.000 0.528 71 L N 0.558 121.757 121.223 -0.040 0.000 2.344 71 L HA 0.663 5.046 4.340 0.072 0.000 0.272 71 L C 1.176 178.028 176.870 -0.030 0.000 1.035 71 L CA -0.757 54.042 54.840 -0.068 0.000 0.807 71 L CB 1.731 43.713 42.059 -0.129 0.000 1.237 71 L HN 0.162 nan 8.230 nan 0.000 0.442 72 S N 1.220 116.906 115.700 -0.024 0.000 2.537 72 S HA 0.337 4.850 4.470 0.072 0.000 0.286 72 S C 0.196 174.890 174.600 0.157 0.000 1.299 72 S CA -0.773 57.459 58.200 0.054 0.000 1.067 72 S CB 0.556 63.800 63.200 0.073 0.000 0.864 72 S HN 0.605 nan 8.310 nan 0.000 0.494 73 A N 3.904 126.783 122.820 0.099 0.000 2.498 73 A HA 0.634 4.997 4.320 0.072 0.000 0.239 73 A C 0.951 178.578 177.584 0.072 0.000 1.068 73 A CA 0.422 52.512 52.037 0.088 0.000 0.766 73 A CB -0.581 18.416 19.000 -0.006 0.000 1.003 73 A HN 1.735 nan 8.150 nan 0.000 0.497 74 G N -0.405 108.415 108.800 0.035 0.000 2.369 74 G HA2 0.445 4.448 3.960 0.072 0.000 0.307 74 G HA3 0.445 4.448 3.960 0.072 0.000 0.307 74 G C -1.455 173.321 174.900 -0.207 0.000 1.327 74 G CA -0.464 44.544 45.100 -0.154 0.000 0.963 74 G HN 1.586 nan 8.290 nan 0.000 0.590 75 L N 1.648 122.712 121.223 -0.265 0.000 2.265 75 L HA 0.698 5.081 4.340 0.072 0.000 0.288 75 L C -0.223 176.464 176.870 -0.306 0.000 1.058 75 L CA -0.512 54.226 54.840 -0.171 0.000 0.809 75 L CB 0.372 42.391 42.059 -0.067 0.000 1.179 75 L HN 0.632 nan 8.230 nan 0.000 0.429 76 H N 3.541 122.598 119.070 -0.022 0.000 2.538 76 H HA 0.403 5.001 4.556 0.071 0.000 0.353 76 H C 0.021 175.350 175.328 0.003 0.000 1.109 76 H CA -0.446 55.598 56.048 -0.008 0.000 1.192 76 H CB 1.796 31.542 29.762 -0.028 0.000 1.555 76 H HN 0.829 nan 8.280 nan 0.000 0.518 77 G N 1.557 110.439 108.800 0.138 0.000 2.414 77 G HA2 0.142 4.146 3.960 0.072 0.000 0.236 77 G HA3 0.142 4.146 3.960 0.072 0.000 0.236 77 G C -0.978 173.909 174.900 -0.022 0.000 1.293 77 G CA 0.223 45.337 45.100 0.023 0.000 0.869 77 G HN 0.359 nan 8.290 nan 0.000 0.556 78 F N 2.651 122.268 119.950 -0.554 0.000 2.671 78 F HA 0.485 5.055 4.527 0.071 0.000 0.332 78 F C -0.574 174.913 175.800 -0.521 0.000 1.189 78 F CA -1.161 56.587 58.000 -0.420 0.000 0.988 78 F CB 1.147 40.045 39.000 -0.170 0.000 1.258 78 F HN 0.663 nan 8.300 nan 0.000 0.471 79 H N 4.796 123.828 119.070 -0.063 0.000 2.980 79 H HA 0.581 5.179 4.556 0.070 0.000 0.367 79 H C -0.873 174.373 175.328 -0.138 0.000 1.206 79 H CA -1.200 54.739 56.048 -0.182 0.000 1.126 79 H CB 1.857 31.433 29.762 -0.309 0.000 1.838 79 H HN 0.220 nan 8.280 nan 0.000 0.552 80 I N 2.660 123.224 120.570 -0.010 0.000 2.416 80 I HA 0.098 4.311 4.170 0.072 0.000 0.288 80 I C 0.490 176.687 176.117 0.134 0.000 1.051 80 I CA 0.274 61.601 61.300 0.045 0.000 1.375 80 I CB -0.051 37.971 38.000 0.036 0.000 1.407 80 I HN 0.604 nan 8.210 nan 0.000 0.516 81 H N 4.684 123.752 119.070 -0.004 0.000 2.595 81 H HA 0.181 4.780 4.556 0.072 0.000 0.346 81 H C 0.746 176.105 175.328 0.052 0.000 1.181 81 H CA -0.579 55.503 56.048 0.057 0.000 1.242 81 H CB 2.131 31.932 29.762 0.066 0.000 1.652 81 H HN 0.566 nan 8.280 nan 0.000 0.548 82 E N 1.131 121.461 120.200 0.216 0.000 2.072 82 E HA -0.106 4.287 4.350 0.072 0.000 0.191 82 E C -0.253 176.503 176.600 0.259 0.000 0.985 82 E CA 0.765 57.308 56.400 0.238 0.000 0.801 82 E CB 0.113 29.951 29.700 0.232 0.000 0.750 82 E HN 0.370 nan 8.360 nan 0.000 0.452 83 N N 2.110 120.912 118.700 0.169 0.000 2.473 83 N HA 0.173 4.956 4.740 0.072 0.000 0.291 83 N C -2.344 173.189 175.510 0.039 0.000 1.083 83 N CA -2.210 50.898 53.050 0.096 0.000 0.951 83 N CB 1.211 39.741 38.487 0.072 0.000 1.164 83 N HN 0.046 nan 8.380 nan 0.000 0.480 84 P HA 0.085 nan 4.420 nan 0.000 0.220 84 P C -0.751 176.532 177.300 -0.029 0.000 1.806 84 P CA 0.106 63.176 63.100 -0.050 0.000 0.976 84 P CB -0.003 31.637 31.700 -0.100 0.000 1.952 85 S N 0.322 116.014 115.700 -0.013 0.000 2.536 85 S HA 0.392 4.905 4.470 0.072 0.000 0.271 85 S C 0.113 174.699 174.600 -0.023 0.000 1.134 85 S CA -0.409 57.782 58.200 -0.014 0.000 0.897 85 S CB 0.853 64.051 63.200 -0.003 0.000 1.094 85 S HN 0.244 nan 8.310 nan 0.000 0.473 86 c N 2.956 121.537 118.600 -0.031 0.000 3.125 86 c HA 0.424 5.038 4.570 0.072 0.000 0.284 86 c C 0.393 174.459 174.090 -0.039 0.000 1.386 86 c CA -0.506 55.795 56.329 -0.047 0.000 1.763 86 c CB -1.111 41.369 42.510 -0.051 0.000 2.377 86 c HN 0.724 nan 8.230 nan 0.000 0.620 87 E N 3.275 123.460 120.200 -0.026 0.000 2.404 87 E HA 0.207 4.600 4.350 0.072 0.000 0.261 87 E C -2.137 174.452 176.600 -0.019 0.000 1.074 87 E CA -1.634 54.754 56.400 -0.020 0.000 0.917 87 E CB 0.310 30.003 29.700 -0.012 0.000 0.965 87 E HN 0.272 nan 8.360 nan 0.000 0.433 88 P HA 0.233 nan 4.420 nan 0.000 0.276 88 P C -0.510 176.787 177.300 -0.005 0.000 1.261 88 P CA -0.391 62.702 63.100 -0.013 0.000 0.800 88 P CB 1.036 32.728 31.700 -0.013 0.000 1.066 89 K N 0.240 120.640 120.400 -0.001 0.000 2.508 89 K HA 0.260 4.623 4.320 0.072 0.000 0.260 89 K C -0.278 176.325 176.600 0.004 0.000 0.949 89 K CA -0.826 55.463 56.287 0.004 0.000 0.834 89 K CB 1.848 34.354 32.500 0.009 0.000 1.365 89 K HN 0.478 nan 8.250 nan 0.000 0.437 90 E N 2.668 122.871 120.200 0.004 0.000 2.376 90 E HA 0.018 4.411 4.350 0.072 0.000 0.266 90 E C -0.979 175.625 176.600 0.006 0.000 1.009 90 E CA 0.527 56.929 56.400 0.004 0.000 0.902 90 E CB 0.678 30.380 29.700 0.003 0.000 0.972 90 E HN 0.444 nan 8.360 nan 0.000 0.439 91 K N 4.050 124.453 120.400 0.006 0.000 2.553 91 K HA 0.113 4.476 4.320 0.072 0.000 0.250 91 K C -0.848 175.755 176.600 0.006 0.000 0.953 91 K CA -0.339 55.952 56.287 0.007 0.000 0.800 91 K CB 0.766 33.272 32.500 0.010 0.000 1.243 91 K HN 0.564 nan 8.250 nan 0.000 0.435 92 E N 2.258 122.461 120.200 0.005 0.000 2.360 92 E HA -0.260 4.133 4.350 0.072 0.000 0.238 92 E C 0.480 177.082 176.600 0.003 0.000 1.186 92 E CA 1.114 57.516 56.400 0.004 0.000 0.719 92 E CB -1.373 28.329 29.700 0.004 0.000 1.236 92 E HN 1.132 nan 8.360 nan 0.000 0.386 93 G N -0.297 108.505 108.800 0.003 0.000 2.159 93 G HA2 -0.370 3.634 3.960 0.072 0.000 0.256 93 G HA3 -0.370 3.634 3.960 0.072 0.000 0.256 93 G C 0.026 174.927 174.900 0.002 0.000 0.977 93 G CA 0.736 45.837 45.100 0.002 0.000 0.652 93 G HN 0.269 nan 8.290 nan 0.000 0.531 94 K N -0.331 120.070 120.400 0.002 0.000 2.376 94 K HA 0.621 4.984 4.320 0.072 0.000 0.257 94 K C -0.516 176.084 176.600 0.001 0.000 0.939 94 K CA -1.138 55.150 56.287 0.001 0.000 0.809 94 K CB 2.423 34.924 32.500 0.002 0.000 1.121 94 K HN 0.070 nan 8.250 nan 0.000 0.425 95 L N 2.855 124.077 121.223 -0.000 0.000 2.456 95 L HA 0.137 4.521 4.340 0.072 0.000 0.277 95 L C -0.789 176.079 176.870 -0.003 0.000 1.124 95 L CA 0.911 55.750 54.840 -0.002 0.000 0.880 95 L CB 0.218 42.275 42.059 -0.003 0.000 1.192 95 L HN 0.567 nan 8.230 nan 0.000 0.463 96 T N 5.372 119.925 114.554 -0.001 0.000 2.758 96 T HA 0.619 5.012 4.350 0.072 0.000 0.285 96 T C 0.205 174.900 174.700 -0.008 0.000 0.981 96 T CA -0.253 61.846 62.100 -0.001 0.000 0.965 96 T CB 1.170 70.042 68.868 0.006 0.000 0.927 96 T HN 0.852 nan 8.240 nan 0.000 0.448 97 A N 2.294 125.105 122.820 -0.015 0.000 2.584 97 A HA 0.455 4.819 4.320 0.072 0.000 0.239 97 A C 1.653 179.213 177.584 -0.041 0.000 1.043 97 A CA 0.532 52.551 52.037 -0.029 0.000 0.756 97 A CB -0.893 18.086 19.000 -0.035 0.000 0.963 97 A HN 1.708 nan 8.150 nan 0.000 0.511 98 G N 1.385 110.154 108.800 -0.051 0.000 2.168 98 G HA2 -0.284 3.720 3.960 0.072 0.000 0.263 98 G HA3 -0.284 3.720 3.960 0.072 0.000 0.263 98 G C 0.713 175.584 174.900 -0.048 0.000 0.977 98 G CA 0.632 45.688 45.100 -0.074 0.000 0.659 98 G HN 0.840 nan 8.290 nan 0.000 0.533 99 L N 0.402 121.617 121.223 -0.014 0.000 2.362 99 L HA 0.083 4.467 4.340 0.072 0.000 0.219 99 L C 2.974 179.858 176.870 0.025 0.000 1.134 99 L CA 1.122 55.972 54.840 0.017 0.000 0.807 99 L CB -0.607 41.465 42.059 0.022 0.000 0.927 99 L HN 0.353 nan 8.230 nan 0.000 0.447 100 G N 0.046 108.851 108.800 0.008 0.000 2.479 100 G HA2 -0.256 3.747 3.960 0.072 0.000 0.220 100 G HA3 -0.256 3.747 3.960 0.072 0.000 0.220 100 G C 1.680 176.597 174.900 0.028 0.000 1.115 100 G CA 0.783 45.892 45.100 0.014 0.000 0.757 100 G HN 0.480 nan 8.290 nan 0.000 0.560 101 A N -0.189 122.646 122.820 0.025 0.000 2.119 101 A HA 0.462 4.825 4.320 0.072 0.000 0.217 101 A C 1.876 179.550 177.584 0.149 0.000 1.153 101 A CA 1.460 53.532 52.037 0.057 0.000 0.692 101 A CB -0.638 18.348 19.000 -0.024 0.000 0.799 101 A HN 1.751 nan 8.150 nan 0.000 0.458 102 G N -1.874 107.013 108.800 0.145 0.000 2.598 102 G HA2 0.166 4.169 3.960 0.072 0.000 0.244 102 G HA3 0.166 4.169 3.960 0.072 0.000 0.244 102 G C 0.557 175.617 174.900 0.266 0.000 1.302 102 G CA -0.165 45.031 45.100 0.159 0.000 0.903 102 G HN 1.431 nan 8.290 nan 0.000 0.575 103 G N -2.091 106.795 108.800 0.144 0.000 2.537 103 G HA2 0.584 4.587 3.960 0.072 0.000 0.297 103 G HA3 0.584 4.587 3.960 0.072 0.000 0.297 103 G C 0.053 174.854 174.900 -0.165 0.000 1.310 103 G CA -0.087 45.034 45.100 0.035 0.000 1.027 103 G HN 0.877 nan 8.290 nan 0.000 0.505 104 H N -1.012 117.688 119.070 -0.617 0.000 3.034 104 H HA -0.039 4.561 4.556 0.072 0.000 0.324 104 H C -0.373 174.735 175.328 -0.366 0.000 1.015 104 H CA -0.450 55.166 56.048 -0.720 0.000 1.429 104 H CB 0.836 30.030 29.762 -0.946 0.000 1.429 104 H HN 0.447 nan 8.280 nan 0.000 0.585 105 W N 4.774 125.904 121.300 -0.284 0.000 2.397 105 W HA -0.015 4.686 4.660 0.068 0.000 0.327 105 W C -0.161 176.269 176.519 -0.148 0.000 1.421 105 W CA -0.263 56.952 57.345 -0.217 0.000 1.288 105 W CB 0.081 29.371 29.460 -0.284 0.000 1.312 105 W HN 0.557 nan 8.180 nan 0.000 0.559 106 D N 7.960 128.176 120.400 -0.308 0.000 2.849 106 D HA 0.194 4.877 4.640 0.072 0.000 0.314 106 D C -1.385 174.731 176.300 -0.307 0.000 1.210 106 D CA -1.193 52.653 54.000 -0.258 0.000 0.756 106 D CB 0.689 41.469 40.800 -0.034 0.000 1.222 106 D HN 0.160 nan 8.370 nan 0.000 0.521 107 P HA -0.063 nan 4.420 nan 0.000 0.223 107 P C 0.817 177.996 177.300 -0.202 0.000 1.151 107 P CA 0.537 63.434 63.100 -0.338 0.000 0.787 107 P CB 0.462 31.885 31.700 -0.462 0.000 0.788 108 K N -0.698 119.570 120.400 -0.220 0.000 2.444 108 K HA 0.227 4.590 4.320 0.072 0.000 0.193 108 K C 0.989 177.537 176.600 -0.086 0.000 1.024 108 K CA 0.454 56.663 56.287 -0.129 0.000 1.077 108 K CB -0.345 32.078 32.500 -0.127 0.000 0.833 108 K HN 0.107 nan 8.250 nan 0.000 0.517 109 G N 1.416 110.169 108.800 -0.078 0.000 2.273 109 G HA2 -0.339 3.664 3.960 0.072 0.000 0.280 109 G HA3 -0.339 3.664 3.960 0.072 0.000 0.280 109 G C 0.806 175.687 174.900 -0.033 0.000 1.047 109 G CA 0.335 45.411 45.100 -0.039 0.000 0.869 109 G HN 0.382 nan 8.290 nan 0.000 0.502 110 A N 0.012 122.808 122.820 -0.040 0.000 1.933 110 A HA 0.242 4.605 4.320 0.072 0.000 0.218 110 A C 1.852 179.399 177.584 -0.061 0.000 1.175 110 A CA 2.106 54.104 52.037 -0.064 0.000 0.628 110 A CB -0.331 18.605 19.000 -0.108 0.000 0.814 110 A HN 1.405 nan 8.150 nan 0.000 0.444 111 K N -1.065 119.334 120.400 -0.001 0.000 3.069 111 K HA -0.218 4.145 4.320 0.072 0.000 0.267 111 K C -0.195 176.375 176.600 -0.052 0.000 1.082 111 K CA 1.186 57.489 56.287 0.026 0.000 0.782 111 K CB -1.773 30.730 32.500 0.004 0.000 1.230 111 K HN 0.988 nan 8.250 nan 0.000 0.488 112 Q N -1.285 118.362 119.800 -0.255 0.000 2.472 112 Q HA 0.365 4.748 4.340 0.072 0.000 0.281 112 Q C -1.280 174.239 176.000 -0.802 0.000 0.997 112 Q CA -1.231 54.366 55.803 -0.344 0.000 0.828 112 Q CB 1.200 29.820 28.738 -0.197 0.000 1.443 112 Q HN 0.237 nan 8.270 nan 0.000 0.390 113 H N -0.033 118.676 119.070 -0.602 0.000 2.525 113 H HA 0.781 5.382 4.556 0.075 0.000 0.339 113 H C -0.320 174.828 175.328 -0.301 0.000 1.109 113 H CA 1.254 57.013 56.048 -0.482 0.000 1.352 113 H CB 1.523 31.176 29.762 -0.183 0.000 1.461 113 H HN 0.905 nan 8.280 nan 0.000 0.533 114 G N 2.467 110.757 108.800 -0.851 0.000 2.772 114 G HA2 0.176 4.179 3.960 0.072 0.000 0.284 114 G HA3 0.176 4.179 3.960 0.072 0.000 0.284 114 G C -1.592 172.911 174.900 -0.662 0.000 1.217 114 G CA -0.722 44.009 45.100 -0.614 0.000 0.831 114 G HN 0.480 nan 8.290 nan 0.000 0.523 115 Y N 0.693 120.661 120.300 -0.554 0.000 2.307 115 Y HA 0.384 4.977 4.550 0.072 0.000 0.324 115 Y C -1.252 174.064 175.900 -0.974 0.000 1.238 115 Y CA -1.582 55.884 58.100 -1.057 0.000 1.280 115 Y CB 1.746 39.398 38.460 -1.346 0.000 1.248 115 Y HN 0.200 nan 8.280 nan 0.000 0.508 116 P HA -0.157 nan 4.420 nan 0.000 0.219 116 P C 0.136 177.309 177.300 -0.212 0.000 1.146 116 P CA 1.629 64.449 63.100 -0.467 0.000 0.808 116 P CB -0.049 31.467 31.700 -0.306 0.000 0.779 117 W N -0.926 120.371 121.300 -0.005 0.000 3.239 117 W HA 0.384 5.079 4.660 0.058 0.000 0.368 117 W C 0.218 176.729 176.519 -0.014 0.000 1.154 117 W CA -0.556 56.780 57.345 -0.015 0.000 1.860 117 W CB -1.079 28.351 29.460 -0.049 0.000 1.094 117 W HN -0.104 nan 8.180 nan 0.000 0.643 118 Q N 1.835 121.595 119.800 -0.067 0.000 2.340 118 Q HA 0.100 4.483 4.340 0.072 0.000 0.259 118 Q C 0.501 176.481 176.000 -0.034 0.000 0.964 118 Q CA -0.277 55.515 55.803 -0.017 0.000 0.900 118 Q CB 1.215 29.924 28.738 -0.048 0.000 1.228 118 Q HN 0.018 nan 8.270 nan 0.000 0.449 119 D N 2.530 122.929 120.400 -0.002 0.000 2.269 119 D HA -0.109 4.574 4.640 0.072 0.000 0.208 119 D C 0.166 176.437 176.300 -0.047 0.000 0.963 119 D CA 0.902 54.892 54.000 -0.018 0.000 0.864 119 D CB 0.363 41.163 40.800 0.000 0.000 0.936 119 D HN 0.663 nan 8.370 nan 0.000 0.505 120 D N -0.161 120.206 120.400 -0.055 0.000 2.587 120 D HA 0.270 4.954 4.640 0.072 0.000 0.233 120 D C -0.019 176.206 176.300 -0.125 0.000 1.213 120 D CA -0.432 53.523 54.000 -0.075 0.000 0.827 120 D CB -0.144 40.623 40.800 -0.054 0.000 1.006 120 D HN -0.068 nan 8.370 nan 0.000 0.490 121 A N 0.064 122.791 122.820 -0.155 0.000 2.311 121 A HA 0.499 4.862 4.320 0.072 0.000 0.334 121 A C -0.487 176.983 177.584 -0.190 0.000 1.139 121 A CA -0.847 51.039 52.037 -0.250 0.000 0.830 121 A CB 0.240 19.072 19.000 -0.280 0.000 1.234 121 A HN 0.377 nan 8.150 nan 0.000 0.483 122 H N 0.568 119.570 119.070 -0.113 0.000 3.195 122 H HA -0.056 4.543 4.556 0.071 0.000 0.302 122 H C 0.983 176.226 175.328 -0.142 0.000 0.950 122 H CA 0.067 56.050 56.048 -0.109 0.000 1.398 122 H CB 0.306 30.065 29.762 -0.005 0.000 1.377 122 H HN 0.556 nan 8.280 nan 0.000 0.572 123 L N 3.697 124.851 121.223 -0.115 0.000 2.265 123 L HA -0.051 4.332 4.340 0.072 0.000 0.215 123 L C 2.261 179.120 176.870 -0.018 0.000 1.117 123 L CA 1.881 56.609 54.840 -0.188 0.000 0.782 123 L CB -0.528 41.226 42.059 -0.509 0.000 0.914 123 L HN 0.850 nan 8.230 nan 0.000 0.441 124 G N -1.744 107.104 108.800 0.081 0.000 2.920 124 G HA2 -0.088 3.915 3.960 0.072 0.000 0.208 124 G HA3 -0.088 3.915 3.960 0.072 0.000 0.208 124 G C 0.023 174.975 174.900 0.086 0.000 1.159 124 G CA -0.171 45.049 45.100 0.200 0.000 0.784 124 G HN 0.298 nan 8.290 nan 0.000 0.535 125 D N 1.073 121.521 120.400 0.079 0.000 2.344 125 D HA 0.311 4.995 4.640 0.072 0.000 0.253 125 D C 0.553 176.875 176.300 0.036 0.000 1.255 125 D CA 0.238 54.300 54.000 0.102 0.000 0.894 125 D CB 1.293 42.073 40.800 -0.032 0.000 1.067 125 D HN 0.114 nan 8.370 nan 0.000 0.492 126 L N 3.315 124.569 121.223 0.051 0.000 2.365 126 L HA 0.476 4.859 4.340 0.072 0.000 0.267 126 L C -2.087 174.865 176.870 0.137 0.000 1.033 126 L CA -2.249 52.568 54.840 -0.039 0.000 0.802 126 L CB 0.755 42.604 42.059 -0.350 0.000 1.267 126 L HN 0.049 nan 8.230 nan 0.000 0.457 127 P HA 0.056 nan 4.420 nan 0.000 0.269 127 P C -0.754 176.740 177.300 0.324 0.000 1.209 127 P CA -0.247 63.014 63.100 0.269 0.000 0.776 127 P CB 0.500 32.364 31.700 0.273 0.000 0.876 128 A N 2.640 125.636 122.820 0.294 0.000 2.466 128 A HA 0.265 4.629 4.320 0.072 0.000 0.238 128 A C -0.240 177.402 177.584 0.096 0.000 1.074 128 A CA -0.050 52.099 52.037 0.186 0.000 0.774 128 A CB -0.463 18.610 19.000 0.122 0.000 1.015 128 A HN 0.590 nan 8.150 nan 0.000 0.498 129 L N 1.699 122.896 121.223 -0.044 0.000 2.275 129 L HA 0.467 4.850 4.340 0.072 0.000 0.288 129 L C 0.133 176.966 176.870 -0.062 0.000 1.046 129 L CA 0.393 55.090 54.840 -0.238 0.000 0.805 129 L CB 1.374 43.031 42.059 -0.670 0.000 1.193 129 L HN 0.608 nan 8.230 nan 0.000 0.426 130 T N 5.048 119.581 114.554 -0.035 0.000 2.727 130 T HA 0.365 4.758 4.350 0.072 0.000 0.298 130 T C -0.198 174.519 174.700 0.029 0.000 0.942 130 T CA -0.304 61.809 62.100 0.020 0.000 0.997 130 T CB 0.499 69.385 68.868 0.031 0.000 0.917 130 T HN 0.358 nan 8.240 nan 0.000 0.487 131 V N 6.229 126.198 119.914 0.092 0.000 2.406 131 V HA 0.285 4.448 4.120 0.072 0.000 0.272 131 V C 0.678 176.830 176.094 0.097 0.000 1.043 131 V CA -0.752 61.599 62.300 0.085 0.000 0.915 131 V CB 0.490 32.389 31.823 0.127 0.000 0.988 131 V HN 0.753 nan 8.190 nan 0.000 0.466 132 L N 3.940 125.212 121.223 0.082 0.000 2.474 132 L HA 0.215 4.598 4.340 0.072 0.000 0.259 132 L C 1.871 178.847 176.870 0.176 0.000 1.232 132 L CA -0.212 54.699 54.840 0.119 0.000 0.821 132 L CB -0.010 42.084 42.059 0.060 0.000 1.108 132 L HN 0.688 nan 8.230 nan 0.000 0.495 133 H N 0.410 119.487 119.070 0.012 0.000 2.422 133 H HA -0.160 4.439 4.556 0.071 0.000 0.298 133 H C 1.033 176.367 175.328 0.011 0.000 1.098 133 H CA 1.393 57.448 56.048 0.011 0.000 1.315 133 H CB 0.196 29.962 29.762 0.008 0.000 1.382 133 H HN 0.727 nan 8.280 nan 0.000 0.523 134 D N -1.054 119.426 120.400 0.132 0.000 2.328 134 D HA 0.052 4.735 4.640 0.072 0.000 0.226 134 D C 1.554 177.881 176.300 0.045 0.000 1.066 134 D CA 0.711 54.753 54.000 0.070 0.000 0.861 134 D CB 0.093 40.923 40.800 0.049 0.000 0.912 134 D HN 0.454 nan 8.370 nan 0.000 0.521 135 G N 0.008 108.837 108.800 0.048 0.000 2.176 135 G HA2 -0.243 3.760 3.960 0.072 0.000 0.232 135 G HA3 -0.243 3.760 3.960 0.072 0.000 0.232 135 G C 0.446 175.354 174.900 0.012 0.000 0.986 135 G CA 0.387 45.503 45.100 0.026 0.000 0.643 135 G HN 0.779 nan 8.290 nan 0.000 0.522 136 T N -1.713 112.852 114.554 0.019 0.000 2.927 136 T HA 0.874 5.268 4.350 0.072 0.000 0.281 136 T C -0.074 174.629 174.700 0.005 0.000 0.998 136 T CA 0.329 62.433 62.100 0.007 0.000 1.019 136 T CB 2.407 71.281 68.868 0.009 0.000 1.061 136 T HN 1.867 nan 8.240 nan 0.000 0.518 137 A N 1.109 123.924 122.820 -0.008 0.000 2.429 137 A HA 0.673 5.036 4.320 0.072 0.000 0.289 137 A C 0.546 178.124 177.584 -0.010 0.000 1.043 137 A CA -0.360 51.667 52.037 -0.017 0.000 0.722 137 A CB 1.205 20.172 19.000 -0.055 0.000 1.243 137 A HN 1.217 nan 8.150 nan 0.000 0.415 138 T N -1.721 112.833 114.554 0.001 0.000 3.087 138 T HA 0.195 4.588 4.350 0.072 0.000 0.283 138 T C 0.290 175.004 174.700 0.024 0.000 0.956 138 T CA 0.074 62.182 62.100 0.013 0.000 0.894 138 T CB -0.403 68.473 68.868 0.014 0.000 1.160 138 T HN 0.603 nan 8.240 nan 0.000 0.532 139 N N 3.635 122.347 118.700 0.020 0.000 2.430 139 N HA 0.228 5.011 4.740 0.072 0.000 0.265 139 N C -2.618 172.929 175.510 0.061 0.000 1.100 139 N CA -1.260 51.812 53.050 0.037 0.000 0.961 139 N CB 1.375 39.881 38.487 0.032 0.000 1.075 139 N HN 0.190 nan 8.380 nan 0.000 0.478 140 P HA 0.119 nan 4.420 nan 0.000 0.276 140 P C -0.741 176.659 177.300 0.167 0.000 1.244 140 P CA -0.361 62.821 63.100 0.137 0.000 0.801 140 P CB 1.349 33.121 31.700 0.119 0.000 1.006 141 V N -0.525 119.541 119.914 0.254 0.000 2.925 141 V HA 0.613 4.777 4.120 0.072 0.000 0.311 141 V C -0.936 175.358 176.094 0.334 0.000 1.104 141 V CA -1.222 61.240 62.300 0.270 0.000 0.954 141 V CB 1.800 33.794 31.823 0.286 0.000 1.022 141 V HN 0.390 nan 8.190 nan 0.000 0.427 142 L N 3.707 125.098 121.223 0.280 0.000 2.295 142 L HA 0.921 5.304 4.340 0.072 0.000 0.285 142 L C 0.371 177.417 176.870 0.293 0.000 1.035 142 L CA -0.200 54.812 54.840 0.286 0.000 0.806 142 L CB 1.378 43.566 42.059 0.214 0.000 1.214 142 L HN 1.130 nan 8.230 nan 0.000 0.426 143 A N 7.199 130.215 122.820 0.326 0.000 2.540 143 A HA 0.566 4.929 4.320 0.072 0.000 0.340 143 A C -1.900 175.820 177.584 0.227 0.000 1.424 143 A CA -1.139 51.055 52.037 0.261 0.000 0.940 143 A CB -0.122 19.054 19.000 0.292 0.000 1.149 143 A HN 0.713 nan 8.150 nan 0.000 0.505 144 P HA -0.127 nan 4.420 nan 0.000 0.226 144 P C 0.933 178.317 177.300 0.139 0.000 1.153 144 P CA 0.839 64.051 63.100 0.186 0.000 0.777 144 P CB 0.238 32.062 31.700 0.207 0.000 0.794 145 R N -0.734 119.842 120.500 0.126 0.000 2.299 145 R HA 0.204 4.587 4.340 0.072 0.000 0.197 145 R C 0.763 177.119 176.300 0.092 0.000 0.971 145 R CA 0.084 56.236 56.100 0.087 0.000 1.030 145 R CB -0.187 30.145 30.300 0.054 0.000 0.932 145 R HN 0.261 nan 8.270 nan 0.000 0.477 146 L N 1.376 122.679 121.223 0.133 0.000 2.264 146 L HA 0.251 4.634 4.340 0.072 0.000 0.289 146 L C 0.797 177.706 176.870 0.065 0.000 1.044 146 L CA -0.391 54.544 54.840 0.158 0.000 0.807 146 L CB 1.364 43.584 42.059 0.267 0.000 1.192 146 L HN -0.158 nan 8.230 nan 0.000 0.425 147 K N 1.317 121.703 120.400 -0.024 0.000 2.399 147 K HA 0.276 4.639 4.320 0.072 0.000 0.196 147 K C 0.128 176.380 176.600 -0.579 0.000 1.103 147 K CA 0.399 56.501 56.287 -0.308 0.000 0.986 147 K CB 0.675 32.911 32.500 -0.441 0.000 0.952 147 K HN 0.508 nan 8.250 nan 0.000 0.541 148 H N 0.110 119.224 119.070 0.074 0.000 2.771 148 H HA 0.242 4.848 4.556 0.083 0.000 0.361 148 H C 1.186 176.544 175.328 0.049 0.000 1.108 148 H CA -0.506 55.572 56.048 0.050 0.000 1.201 148 H CB 2.073 31.866 29.762 0.051 0.000 1.681 148 H HN -0.236 nan 8.280 nan 0.000 0.534 149 L N 0.609 121.903 121.223 0.117 0.000 2.043 149 L HA -0.219 4.165 4.340 0.072 0.000 0.212 149 L C 1.345 178.259 176.870 0.074 0.000 1.075 149 L CA 1.436 56.308 54.840 0.054 0.000 0.752 149 L CB -0.153 41.916 42.059 0.016 0.000 0.891 149 L HN 0.557 nan 8.230 nan 0.000 0.432 150 D N -0.248 120.211 120.400 0.097 0.000 2.264 150 D HA -0.151 4.533 4.640 0.072 0.000 0.208 150 D C 1.684 178.049 176.300 0.108 0.000 0.966 150 D CA 0.802 54.844 54.000 0.070 0.000 0.864 150 D CB -0.200 40.630 40.800 0.049 0.000 0.933 150 D HN 0.327 nan 8.370 nan 0.000 0.499 151 D N -0.134 120.375 120.400 0.182 0.000 2.218 151 D HA -0.109 4.574 4.640 0.072 0.000 0.204 151 D C 2.061 178.500 176.300 0.232 0.000 0.976 151 D CA 0.705 54.868 54.000 0.272 0.000 0.853 151 D CB 0.127 41.143 40.800 0.360 0.000 0.939 151 D HN 0.289 nan 8.370 nan 0.000 0.481 152 V N -2.019 117.955 119.914 0.099 0.000 3.621 152 V HA 0.217 4.380 4.120 0.072 0.000 0.285 152 V C 0.741 176.802 176.094 -0.056 0.000 1.346 152 V CA -0.376 61.892 62.300 -0.052 0.000 1.104 152 V CB -0.310 31.524 31.823 0.017 0.000 0.913 152 V HN -0.123 nan 8.190 nan 0.000 0.432 153 R N 1.489 121.958 120.500 -0.052 0.000 2.623 153 R HA 0.452 4.835 4.340 0.072 0.000 0.271 153 R C 1.294 177.411 176.300 -0.305 0.000 1.043 153 R CA 0.779 56.806 56.100 -0.122 0.000 1.083 153 R CB 0.216 30.472 30.300 -0.073 0.000 0.974 153 R HN 0.696 nan 8.270 nan 0.000 0.436 154 G N 1.447 110.054 108.800 -0.322 0.000 2.149 154 G HA2 -0.217 3.787 3.960 0.072 0.000 0.235 154 G HA3 -0.217 3.787 3.960 0.072 0.000 0.235 154 G C -0.159 174.296 174.900 -0.742 0.000 1.018 154 G CA -0.108 44.720 45.100 -0.452 0.000 0.728 154 G HN 0.708 nan 8.290 nan 0.000 0.508 155 H N -0.613 118.323 119.070 -0.224 0.000 3.043 155 H HA 0.814 5.413 4.556 0.072 0.000 0.302 155 H C 0.289 175.522 175.328 -0.159 0.000 1.506 155 H CA 0.105 55.988 56.048 -0.275 0.000 1.282 155 H CB 1.495 30.899 29.762 -0.597 0.000 1.914 155 H HN 0.612 nan 8.280 nan 0.000 0.625 156 S N 0.091 115.808 115.700 0.029 0.000 2.599 156 S HA 0.600 5.113 4.470 0.072 0.000 0.287 156 S C -0.575 174.028 174.600 0.005 0.000 1.105 156 S CA -0.843 57.361 58.200 0.007 0.000 0.899 156 S CB 1.997 65.198 63.200 0.002 0.000 1.100 156 S HN 0.526 nan 8.310 nan 0.000 0.482 157 I N 1.684 122.245 120.570 -0.016 0.000 2.404 157 I HA 0.650 4.864 4.170 0.072 0.000 0.293 157 I C -1.273 174.811 176.117 -0.055 0.000 0.992 157 I CA -1.032 60.237 61.300 -0.052 0.000 1.149 157 I CB 1.686 39.663 38.000 -0.039 0.000 1.315 157 I HN 0.821 nan 8.210 nan 0.000 0.446 158 M N 8.373 127.927 119.600 -0.077 0.000 2.393 158 M HA 0.578 5.101 4.480 0.072 0.000 0.316 158 M C -1.600 174.689 176.300 -0.017 0.000 1.087 158 M CA -0.223 54.978 55.300 -0.163 0.000 0.937 158 M CB 1.655 33.993 32.600 -0.435 0.000 1.668 158 M HN 0.366 nan 8.290 nan 0.000 0.438 159 I N 4.753 125.277 120.570 -0.076 0.000 2.382 159 I HA 0.343 4.556 4.170 0.072 0.000 0.286 159 I C -0.218 175.811 176.117 -0.147 0.000 1.002 159 I CA -0.705 60.585 61.300 -0.016 0.000 1.135 159 I CB 1.031 38.989 38.000 -0.070 0.000 1.288 159 I HN 0.573 nan 8.210 nan 0.000 0.448 160 H N 3.807 122.893 119.070 0.027 0.000 2.508 160 H HA 0.221 4.820 4.556 0.071 0.000 0.358 160 H C 0.736 176.153 175.328 0.148 0.000 1.212 160 H CA -0.266 55.827 56.048 0.076 0.000 1.356 160 H CB 1.661 31.498 29.762 0.124 0.000 1.525 160 H HN 0.537 nan 8.280 nan 0.000 0.578 161 T N 1.266 115.967 114.554 0.245 0.000 2.812 161 T HA -0.033 4.360 4.350 0.072 0.000 0.264 161 T C 1.305 176.161 174.700 0.259 0.000 1.042 161 T CA 1.095 63.341 62.100 0.244 0.000 1.140 161 T CB -0.184 68.763 68.868 0.130 0.000 0.870 161 T HN 0.693 nan 8.240 nan 0.000 0.445 162 G N -0.091 108.817 108.800 0.180 0.000 2.535 162 G HA2 0.546 4.549 3.960 0.072 0.000 0.282 162 G HA3 0.546 4.549 3.960 0.072 0.000 0.282 162 G C 0.525 175.446 174.900 0.035 0.000 1.350 162 G CA -0.204 44.934 45.100 0.064 0.000 1.039 162 G HN 0.417 nan 8.290 nan 0.000 0.509 163 G N -1.757 107.022 108.800 -0.035 0.000 2.582 163 G HA2 0.438 4.441 3.960 0.072 0.000 0.232 163 G HA3 0.438 4.441 3.960 0.072 0.000 0.232 163 G C -1.086 173.787 174.900 -0.045 0.000 1.458 163 G CA 0.010 45.078 45.100 -0.053 0.000 1.062 163 G HN 0.561 nan 8.290 nan 0.000 0.566 164 D N -0.853 119.492 120.400 -0.091 0.000 2.354 164 D HA 0.071 4.754 4.640 0.072 0.000 0.230 164 D C 0.233 176.337 176.300 -0.327 0.000 1.361 164 D CA -0.632 53.261 54.000 -0.179 0.000 0.992 164 D CB 0.478 41.179 40.800 -0.165 0.000 1.409 164 D HN 0.263 nan 8.370 nan 0.000 0.573 165 N N 2.755 121.334 118.700 -0.202 0.000 2.370 165 N HA -0.074 4.709 4.740 0.072 0.000 0.198 165 N C -0.101 175.290 175.510 -0.199 0.000 1.156 165 N CA 0.154 53.122 53.050 -0.136 0.000 0.839 165 N CB -0.367 38.098 38.487 -0.037 0.000 0.989 165 N HN 0.472 nan 8.380 nan 0.000 0.468 166 H N -1.442 117.538 119.070 -0.150 0.000 2.839 166 H HA -0.153 4.449 4.556 0.078 0.000 0.298 166 H C -0.687 174.348 175.328 -0.490 0.000 1.224 166 H CA 1.054 56.785 56.048 -0.528 0.000 1.144 166 H CB -1.953 27.080 29.762 -1.216 0.000 1.372 166 H HN 0.506 nan 8.280 nan 0.000 0.408 167 S N -0.965 114.707 115.700 -0.046 0.000 2.596 167 S HA 0.288 4.801 4.470 0.072 0.000 0.270 167 S C 0.233 174.875 174.600 0.069 0.000 1.155 167 S CA -0.672 57.519 58.200 -0.015 0.000 0.827 167 S CB 1.711 64.913 63.200 0.004 0.000 1.130 167 S HN 0.140 nan 8.310 nan 0.000 0.467 168 D N 1.029 121.454 120.400 0.042 0.000 2.328 168 D HA 0.136 4.819 4.640 0.072 0.000 0.221 168 D C -0.176 176.155 176.300 0.051 0.000 1.072 168 D CA 0.569 54.580 54.000 0.017 0.000 0.850 168 D CB -0.037 40.763 40.800 -0.000 0.000 0.922 168 D HN 0.578 nan 8.370 nan 0.000 0.516 169 H N 0.145 119.198 119.070 -0.029 0.000 2.600 169 H HA 0.246 4.845 4.556 0.071 0.000 0.357 169 H C -1.905 173.412 175.328 -0.017 0.000 1.106 169 H CA -1.508 54.527 56.048 -0.022 0.000 1.193 169 H CB 2.421 32.175 29.762 -0.013 0.000 1.594 169 H HN -0.284 nan 8.280 nan 0.000 0.526 170 P HA 0.164 nan 4.420 nan 0.000 0.240 170 P C -0.504 176.608 177.300 -0.313 0.000 1.190 170 P CA 0.302 62.895 63.100 -0.844 0.000 0.781 170 P CB 0.634 31.951 31.700 -0.639 0.000 0.931 171 A N 0.972 123.682 122.820 -0.183 0.000 2.350 171 A HA 0.689 5.052 4.320 0.072 0.000 0.324 171 A C -2.790 174.734 177.584 -0.101 0.000 1.118 171 A CA -2.230 49.736 52.037 -0.119 0.000 0.783 171 A CB 0.612 19.549 19.000 -0.105 0.000 1.236 171 A HN -0.135 nan 8.150 nan 0.000 0.457 172 P HA 0.250 nan 4.420 nan 0.000 0.267 172 P C 0.045 177.223 177.300 -0.204 0.000 1.200 172 P CA 0.324 63.351 63.100 -0.120 0.000 0.772 172 P CB 0.178 31.813 31.700 -0.110 0.000 0.855 173 L N 0.984 122.029 121.223 -0.298 0.000 3.634 173 L HA -0.294 4.089 4.340 0.072 0.000 0.423 173 L C 1.225 177.717 176.870 -0.630 0.000 1.253 173 L CA 0.661 55.107 54.840 -0.657 0.000 0.885 173 L CB -2.647 39.019 42.059 -0.655 0.000 1.789 173 L HN 0.872 nan 8.230 nan 0.000 0.904 174 G N -1.573 107.048 108.800 -0.299 0.000 2.184 174 G HA2 -0.028 3.976 3.960 0.072 0.000 0.264 174 G HA3 -0.028 3.976 3.960 0.072 0.000 0.264 174 G C 1.151 175.975 174.900 -0.127 0.000 0.975 174 G CA 0.637 45.658 45.100 -0.131 0.000 0.642 174 G HN 1.972 nan 8.290 nan 0.000 0.536 175 G N -1.293 107.421 108.800 -0.142 0.000 2.136 175 G HA2 0.094 4.097 3.960 0.072 0.000 0.242 175 G HA3 0.094 4.097 3.960 0.072 0.000 0.242 175 G C 1.953 176.805 174.900 -0.080 0.000 0.989 175 G CA 1.113 46.154 45.100 -0.100 0.000 0.682 175 G HN 1.931 nan 8.290 nan 0.000 0.522 176 G N 0.043 108.764 108.800 -0.131 0.000 2.422 176 G HA2 0.372 4.375 3.960 0.072 0.000 0.218 176 G HA3 0.372 4.375 3.960 0.072 0.000 0.218 176 G C 2.010 176.936 174.900 0.043 0.000 1.146 176 G CA 1.841 46.869 45.100 -0.120 0.000 0.769 176 G HN 2.211 nan 8.290 nan 0.000 0.547 177 G N 0.212 109.028 108.800 0.027 0.000 2.566 177 G HA2 -0.199 3.804 3.960 0.072 0.000 0.280 177 G HA3 -0.199 3.804 3.960 0.072 0.000 0.280 177 G C -2.051 172.995 174.900 0.244 0.000 1.225 177 G CA 0.056 45.217 45.100 0.103 0.000 0.966 177 G HN 0.574 nan 8.290 nan 0.000 0.560 178 P HA 0.351 nan 4.420 nan 0.000 0.270 178 P C -0.108 177.262 177.300 0.116 0.000 1.227 178 P CA 0.105 63.284 63.100 0.131 0.000 0.788 178 P CB 0.240 31.979 31.700 0.066 0.000 0.926 179 R N 1.323 121.810 120.500 -0.023 0.000 2.215 179 R HA 0.355 4.738 4.340 0.072 0.000 0.336 179 R C 1.048 177.264 176.300 -0.139 0.000 0.996 179 R CA -0.271 55.707 56.100 -0.204 0.000 0.847 179 R CB 0.557 30.716 30.300 -0.234 0.000 1.127 179 R HN 0.559 nan 8.270 nan 0.000 0.465 180 M N 1.686 121.195 119.600 -0.151 0.000 2.299 180 M HA 0.219 4.742 4.480 0.072 0.000 0.264 180 M C -0.055 176.169 176.300 -0.127 0.000 1.095 180 M CA 1.243 56.474 55.300 -0.115 0.000 1.165 180 M CB 0.664 33.188 32.600 -0.127 0.000 1.349 180 M HN 0.637 nan 8.290 nan 0.000 0.446 181 A N -1.050 121.681 122.820 -0.149 0.000 2.587 181 A HA 0.651 5.014 4.320 0.072 0.000 0.293 181 A C -1.624 175.892 177.584 -0.113 0.000 1.087 181 A CA -0.702 51.266 52.037 -0.115 0.000 0.692 181 A CB 1.509 20.445 19.000 -0.105 0.000 1.291 181 A HN 0.475 nan 8.150 nan 0.000 0.407 182 c N -0.208 118.345 118.600 -0.077 0.000 3.284 182 c HA 0.890 5.503 4.570 0.072 0.000 0.338 182 c C -0.031 174.039 174.090 -0.034 0.000 1.237 182 c CA 0.604 56.889 56.329 -0.073 0.000 1.276 182 c CB 1.066 43.508 42.510 -0.112 0.000 1.601 182 c HN 2.010 nan 8.230 nan 0.000 0.494 183 G N 2.118 110.908 108.800 -0.017 0.000 2.660 183 G HA2 0.654 4.657 3.960 0.072 0.000 0.294 183 G HA3 0.654 4.657 3.960 0.072 0.000 0.294 183 G C -1.709 173.184 174.900 -0.011 0.000 1.369 183 G CA -0.369 44.728 45.100 -0.005 0.000 0.912 183 G HN 0.948 nan 8.290 nan 0.000 0.479 184 V N 1.541 121.446 119.914 -0.015 0.000 2.407 184 V HA 0.343 4.506 4.120 0.072 0.000 0.278 184 V C 0.169 176.249 176.094 -0.023 0.000 1.037 184 V CA -0.470 61.815 62.300 -0.024 0.000 0.900 184 V CB 1.253 33.057 31.823 -0.031 0.000 0.983 184 V HN 0.544 nan 8.190 nan 0.000 0.459 185 I N 5.749 126.300 120.570 -0.032 0.000 2.301 185 I HA 0.357 4.570 4.170 0.072 0.000 0.292 185 I C 0.274 176.352 176.117 -0.064 0.000 1.046 185 I CA -0.113 61.167 61.300 -0.034 0.000 1.282 185 I CB 0.380 38.362 38.000 -0.029 0.000 1.409 185 I HN 0.598 nan 8.210 nan 0.000 0.484 186 K N 0.000 120.371 120.400 -0.048 0.000 2.780 186 K HA 0.000 4.363 4.320 0.072 0.000 0.191 186 K CA 0.000 56.255 56.287 -0.054 0.000 0.838 186 K CB 0.000 32.475 32.500 -0.042 0.000 1.064 186 K HN 0.000 nan 8.250 nan 0.000 0.543