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 2aqn_1_A DATA FIRST_RESID 32 DATA SEQUENCE ASIEVKVQQL DPVNGNKDVG TVTITESNYG LVFTPDLQGL SEGLHGFHIH 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 0.000 177.571 177.584 -0.021 0.000 1.274 32 A CA 0.000 52.029 52.037 -0.013 0.000 0.836 32 A CB 0.000 18.992 19.000 -0.013 0.000 0.831 33 S N -0.757 114.929 115.700 -0.024 0.000 2.583 33 S HA 0.578 5.048 4.470 0.000 0.000 0.294 33 S C -1.978 172.604 174.600 -0.031 0.000 1.121 33 S CA -0.415 57.765 58.200 -0.032 0.000 0.910 33 S CB 0.446 63.634 63.200 -0.021 0.000 1.102 33 S HN 1.004 nan 8.310 nan 0.000 0.451 34 I N 3.564 124.109 120.570 -0.042 0.000 2.410 34 I HA 0.408 4.578 4.170 0.000 0.000 0.286 34 I C -0.077 176.028 176.117 -0.020 0.000 1.009 34 I CA -0.470 60.812 61.300 -0.031 0.000 1.111 34 I CB 1.841 39.820 38.000 -0.036 0.000 1.262 34 I HN 0.652 nan 8.210 nan 0.000 0.443 35 E N 6.667 126.862 120.200 -0.007 0.000 2.089 35 E HA 0.370 4.720 4.350 0.000 0.000 0.284 35 E C -1.323 175.285 176.600 0.013 0.000 1.023 35 E CA -0.547 55.857 56.400 0.006 0.000 0.819 35 E CB 1.243 30.946 29.700 0.005 0.000 1.076 35 E HN 0.352 nan 8.360 nan 0.000 0.396 36 V N 5.782 125.714 119.914 0.030 0.000 2.383 36 V HA 0.171 4.291 4.120 0.000 0.000 0.275 36 V C 0.264 176.380 176.094 0.036 0.000 1.036 36 V CA -0.647 61.674 62.300 0.035 0.000 0.889 36 V CB 1.170 33.029 31.823 0.061 0.000 0.985 36 V HN 0.600 nan 8.190 nan 0.000 0.459 37 K N 4.538 124.950 120.400 0.020 0.000 2.297 37 K HA 0.504 4.824 4.320 0.000 0.000 0.286 37 K C -1.055 175.553 176.600 0.014 0.000 1.053 37 K CA -0.289 56.006 56.287 0.014 0.000 0.940 37 K CB 1.108 33.610 32.500 0.003 0.000 1.019 37 K HN 0.495 nan 8.250 nan 0.000 0.475 38 V N 4.741 124.664 119.914 0.014 0.000 2.513 38 V HA 0.284 4.404 4.120 0.000 0.000 0.299 38 V C -0.518 175.568 176.094 -0.012 0.000 1.035 38 V CA -0.767 61.538 62.300 0.007 0.000 0.889 38 V CB 1.659 33.496 31.823 0.024 0.000 0.988 38 V HN 0.844 nan 8.190 nan 0.000 0.440 39 Q N 2.255 122.041 119.800 -0.023 0.000 2.375 39 Q HA 0.427 4.767 4.340 0.000 0.000 0.271 39 Q C -0.787 175.185 176.000 -0.046 0.000 1.074 39 Q CA -0.670 55.114 55.803 -0.032 0.000 0.808 39 Q CB 2.912 31.633 28.738 -0.029 0.000 1.327 39 Q HN 0.741 nan 8.270 nan 0.000 0.441 40 Q N 2.553 122.324 119.800 -0.049 0.000 2.311 40 Q HA 0.162 4.502 4.340 0.000 0.000 0.272 40 Q C -1.156 174.814 176.000 -0.050 0.000 1.012 40 Q CA 0.075 55.843 55.803 -0.057 0.000 0.891 40 Q CB 0.498 29.204 28.738 -0.054 0.000 1.201 40 Q HN 0.525 nan 8.270 nan 0.000 0.391 41 L N 4.073 125.263 121.223 -0.056 0.000 2.276 41 L HA 0.369 4.709 4.340 0.000 0.000 0.286 41 L C -0.309 176.538 176.870 -0.038 0.000 1.061 41 L CA -0.365 54.445 54.840 -0.049 0.000 0.807 41 L CB 1.068 43.090 42.059 -0.061 0.000 1.177 41 L HN 0.630 nan 8.230 nan 0.000 0.429 42 D N 4.772 125.154 120.400 -0.030 0.000 2.328 42 D HA 0.248 4.888 4.640 0.000 0.000 0.243 42 D C -2.120 174.168 176.300 -0.019 0.000 1.324 42 D CA -1.474 52.513 54.000 -0.023 0.000 0.966 42 D CB 2.197 42.984 40.800 -0.021 0.000 1.324 42 D HN 0.105 nan 8.370 nan 0.000 0.549 43 P HA -0.090 nan 4.420 nan 0.000 0.220 43 P C 1.433 178.726 177.300 -0.012 0.000 1.148 43 P CA 0.500 63.591 63.100 -0.014 0.000 0.803 43 P CB 0.706 32.399 31.700 -0.013 0.000 0.782 44 V N -0.525 119.383 119.914 -0.011 0.000 2.341 44 V HA -0.106 4.014 4.120 0.000 0.000 0.240 44 V C 1.583 177.671 176.094 -0.009 0.000 1.035 44 V CA 1.974 64.268 62.300 -0.009 0.000 1.033 44 V CB -1.165 30.654 31.823 -0.008 0.000 0.678 44 V HN 0.077 nan 8.190 nan 0.000 0.464 45 N N -0.299 118.395 118.700 -0.010 0.000 2.373 45 N HA 0.398 5.138 4.740 0.000 0.000 0.181 45 N C 0.473 175.976 175.510 -0.012 0.000 1.082 45 N CA 0.697 53.740 53.050 -0.010 0.000 0.885 45 N CB 0.769 39.250 38.487 -0.011 0.000 0.977 45 N HN 0.558 nan 8.380 nan 0.000 0.462 46 G N 0.590 109.382 108.800 -0.014 0.000 2.841 46 G HA2 -0.158 3.802 3.960 0.000 0.000 0.684 46 G HA3 -0.158 3.802 3.960 0.000 0.000 0.684 46 G C -1.433 173.456 174.900 -0.018 0.000 1.273 46 G CA -1.044 44.048 45.100 -0.015 0.000 0.811 46 G HN 0.003 nan 8.290 nan 0.000 0.631 47 N N 1.067 119.755 118.700 -0.020 0.000 2.482 47 N HA 0.481 5.221 4.740 0.000 0.000 0.260 47 N C 0.074 175.571 175.510 -0.022 0.000 1.236 47 N CA 0.166 53.202 53.050 -0.023 0.000 0.938 47 N CB 0.952 39.424 38.487 -0.025 0.000 1.128 47 N HN 0.555 nan 8.380 nan 0.000 0.448 48 K N 0.946 121.331 120.400 -0.025 0.000 2.427 48 K HA 0.240 4.560 4.320 0.000 0.000 0.252 48 K C -1.335 175.251 176.600 -0.024 0.000 0.931 48 K CA -0.768 55.505 56.287 -0.022 0.000 0.793 48 K CB 1.924 34.410 32.500 -0.023 0.000 1.211 48 K HN 0.401 nan 8.250 nan 0.000 0.426 49 D N 1.902 122.291 120.400 -0.019 0.000 2.458 49 D HA -0.003 4.637 4.640 0.000 0.000 0.243 49 D C 1.011 177.298 176.300 -0.021 0.000 1.146 49 D CA 0.218 54.208 54.000 -0.018 0.000 0.877 49 D CB 0.944 41.737 40.800 -0.013 0.000 1.176 49 D HN 0.317 nan 8.370 nan 0.000 0.461 50 V N -0.246 119.654 119.914 -0.023 0.000 3.346 50 V HA 0.615 4.735 4.120 0.000 0.000 0.309 50 V C 0.834 176.915 176.094 -0.021 0.000 1.457 50 V CA 0.470 62.754 62.300 -0.028 0.000 1.069 50 V CB -0.003 31.793 31.823 -0.045 0.000 0.944 50 V HN 0.743 nan 8.190 nan 0.000 0.449 51 G N 1.029 109.823 108.800 -0.010 0.000 2.297 51 G HA2 0.283 4.243 3.960 0.000 0.000 0.209 51 G HA3 0.283 4.243 3.960 0.000 0.000 0.209 51 G C -0.245 174.662 174.900 0.012 0.000 1.267 51 G CA 0.297 45.397 45.100 -0.001 0.000 1.127 51 G HN 1.384 nan 8.290 nan 0.000 0.498 52 T N -2.943 111.626 114.554 0.024 0.000 2.901 52 T HA 0.761 5.111 4.350 0.000 0.000 0.293 52 T C -0.980 173.764 174.700 0.074 0.000 1.084 52 T CA -0.358 61.767 62.100 0.042 0.000 1.008 52 T CB 2.171 71.059 68.868 0.034 0.000 1.170 52 T HN 1.491 nan 8.240 nan 0.000 0.509 53 V N 1.683 121.661 119.914 0.107 0.000 2.483 53 V HA 0.533 4.653 4.120 0.000 0.000 0.297 53 V C -0.089 176.075 176.094 0.118 0.000 1.027 53 V CA -0.656 61.747 62.300 0.172 0.000 0.855 53 V CB 1.758 33.769 31.823 0.312 0.000 0.995 53 V HN 1.151 nan 8.190 nan 0.000 0.424 54 T N 6.486 121.092 114.554 0.086 0.000 2.767 54 T HA 0.644 4.994 4.350 0.000 0.000 0.284 54 T C -0.169 174.502 174.700 -0.048 0.000 0.973 54 T CA -0.102 62.010 62.100 0.020 0.000 0.996 54 T CB 0.802 69.679 68.868 0.015 0.000 0.927 54 T HN 0.401 nan 8.240 nan 0.000 0.456 55 I N 3.962 124.452 120.570 -0.134 0.000 2.339 55 I HA 0.441 4.611 4.170 0.000 0.000 0.290 55 I C 0.659 176.650 176.117 -0.211 0.000 0.994 55 I CA -0.671 60.431 61.300 -0.329 0.000 1.191 55 I CB 1.421 39.170 38.000 -0.419 0.000 1.343 55 I HN 0.658 nan 8.210 nan 0.000 0.458 56 T N 1.093 115.523 114.554 -0.206 0.000 2.901 56 T HA 0.509 4.859 4.350 0.000 0.000 0.293 56 T C -0.555 174.081 174.700 -0.107 0.000 1.084 56 T CA -1.057 60.975 62.100 -0.113 0.000 1.008 56 T CB 1.916 70.749 68.868 -0.059 0.000 1.170 56 T HN 0.450 nan 8.240 nan 0.000 0.509 57 E N 0.979 121.143 120.200 -0.060 0.000 2.249 57 E HA 0.537 4.887 4.350 0.000 0.000 0.280 57 E C -0.075 176.513 176.600 -0.020 0.000 1.016 57 E CA -0.688 55.684 56.400 -0.046 0.000 0.830 57 E CB 1.372 31.052 29.700 -0.033 0.000 1.081 57 E HN 0.778 nan 8.360 nan 0.000 0.395 58 S N 2.025 117.721 115.700 -0.006 0.000 2.715 58 S HA 0.290 4.760 4.470 0.000 0.000 0.307 58 S C 0.511 175.095 174.600 -0.027 0.000 1.119 58 S CA -0.867 57.349 58.200 0.026 0.000 0.937 58 S CB 1.113 64.374 63.200 0.102 0.000 1.150 58 S HN 0.386 nan 8.310 nan 0.000 0.521 59 N N -0.271 118.394 118.700 -0.058 0.000 2.573 59 N HA 0.075 4.815 4.740 0.000 0.000 0.187 59 N C -0.186 174.970 175.510 -0.590 0.000 1.107 59 N CA 0.843 53.710 53.050 -0.306 0.000 0.918 59 N CB -0.483 37.776 38.487 -0.380 0.000 0.966 59 N HN 0.668 nan 8.380 nan 0.000 0.448 60 Y N -1.108 119.194 120.300 0.003 0.000 2.527 60 Y HA 0.443 4.993 4.550 0.000 0.000 0.247 60 Y C 1.364 177.278 175.900 0.023 0.000 1.138 60 Y CA -0.031 58.077 58.100 0.015 0.000 1.228 60 Y CB 0.839 39.314 38.460 0.025 0.000 1.252 60 Y HN -0.033 nan 8.280 nan 0.000 0.531 61 G N -0.068 108.778 108.800 0.076 0.000 2.343 61 G HA2 -0.022 3.938 3.960 0.000 0.000 0.465 61 G HA3 -0.022 3.938 3.960 0.000 0.000 0.465 61 G C -1.487 173.450 174.900 0.061 0.000 1.282 61 G CA -1.276 43.862 45.100 0.064 0.000 0.996 61 G HN -0.015 nan 8.290 nan 0.000 0.521 62 L N 0.022 121.289 121.223 0.074 0.000 2.380 62 L HA 0.513 4.853 4.340 0.000 0.000 0.273 62 L C 0.449 177.346 176.870 0.045 0.000 1.138 62 L CA -0.748 54.089 54.840 -0.005 0.000 0.832 62 L CB 1.134 43.156 42.059 -0.063 0.000 1.124 62 L HN 0.372 nan 8.230 nan 0.000 0.454 63 V N 3.518 123.377 119.914 -0.091 0.000 2.435 63 V HA 0.350 4.470 4.120 0.000 0.000 0.290 63 V C -0.464 175.522 176.094 -0.180 0.000 1.030 63 V CA -0.371 61.937 62.300 0.013 0.000 0.881 63 V CB 1.485 33.334 31.823 0.043 0.000 0.983 63 V HN 0.350 nan 8.190 nan 0.000 0.445 64 F N 2.170 122.196 119.950 0.126 0.000 2.347 64 F HA 0.469 4.996 4.527 0.000 0.000 0.366 64 F C 0.704 176.612 175.800 0.180 0.000 1.107 64 F CA -0.403 57.694 58.000 0.161 0.000 1.058 64 F CB 1.649 40.781 39.000 0.219 0.000 1.236 64 F HN 0.319 nan 8.300 nan 0.000 0.456 65 T N 5.751 120.438 114.554 0.220 0.000 2.821 65 T HA 0.328 4.678 4.350 0.000 0.000 0.307 65 T C -2.574 172.216 174.700 0.149 0.000 1.034 65 T CA -1.490 60.704 62.100 0.157 0.000 0.953 65 T CB 1.016 69.936 68.868 0.086 0.000 0.968 65 T HN 0.183 nan 8.240 nan 0.000 0.462 66 P HA 0.419 nan 4.420 nan 0.000 0.279 66 P C -0.829 176.500 177.300 0.048 0.000 1.252 66 P CA -0.394 62.759 63.100 0.089 0.000 0.811 66 P CB 0.996 32.706 31.700 0.016 0.000 1.035 67 D N 1.845 122.265 120.400 0.035 0.000 2.517 67 D HA 0.382 5.022 4.640 0.000 0.000 0.263 67 D C -1.154 175.149 176.300 0.004 0.000 1.233 67 D CA -0.140 53.870 54.000 0.018 0.000 0.849 67 D CB -0.435 40.379 40.800 0.022 0.000 1.261 67 D HN 0.176 nan 8.370 nan 0.000 0.516 68 L N 1.383 122.599 121.223 -0.012 0.000 2.341 68 L HA 0.649 4.989 4.340 0.000 0.000 0.267 68 L C -0.318 176.533 176.870 -0.032 0.000 1.009 68 L CA -0.882 53.940 54.840 -0.029 0.000 0.819 68 L CB 2.117 44.141 42.059 -0.058 0.000 1.323 68 L HN 0.040 nan 8.230 nan 0.000 0.425 69 Q N -0.160 119.619 119.800 -0.035 0.000 2.421 69 Q HA 0.641 4.981 4.340 0.000 0.000 0.280 69 Q C 0.246 176.221 176.000 -0.041 0.000 1.085 69 Q CA -0.000 55.785 55.803 -0.030 0.000 0.807 69 Q CB 2.118 30.845 28.738 -0.018 0.000 1.405 69 Q HN 0.789 nan 8.270 nan 0.000 0.419 70 G N 0.234 109.011 108.800 -0.038 0.000 2.136 70 G HA2 -0.220 3.740 3.960 0.000 0.000 0.242 70 G HA3 -0.220 3.740 3.960 0.000 0.000 0.242 70 G C -0.445 174.420 174.900 -0.059 0.000 0.989 70 G CA 0.091 45.167 45.100 -0.041 0.000 0.682 70 G HN 0.305 nan 8.290 nan 0.000 0.522 71 L N 0.841 122.019 121.223 -0.076 0.000 2.365 71 L HA 0.687 5.027 4.340 0.000 0.000 0.267 71 L C 1.294 178.127 176.870 -0.060 0.000 1.033 71 L CA -0.483 54.290 54.840 -0.113 0.000 0.802 71 L CB 1.581 43.518 42.059 -0.203 0.000 1.267 71 L HN 0.358 nan 8.230 nan 0.000 0.457 72 S N -0.607 115.079 115.700 -0.023 0.000 2.548 72 S HA 0.133 4.603 4.470 0.000 0.000 0.277 72 S C -0.219 174.469 174.600 0.146 0.000 1.315 72 S CA -0.757 57.476 58.200 0.056 0.000 1.050 72 S CB 1.040 64.298 63.200 0.096 0.000 0.918 72 S HN 0.633 nan 8.310 nan 0.000 0.497 73 E N 1.522 121.737 120.200 0.024 0.000 2.452 73 E HA 0.408 4.758 4.350 0.000 0.000 0.261 73 E C 0.555 177.167 176.600 0.019 0.000 0.987 73 E CA 0.647 57.051 56.400 0.006 0.000 0.926 73 E CB -0.229 29.408 29.700 -0.105 0.000 0.934 73 E HN 1.063 nan 8.360 nan 0.000 0.452 74 G N 2.502 111.307 108.800 0.008 0.000 2.359 74 G HA2 -0.004 3.956 3.960 0.000 0.000 0.303 74 G HA3 -0.004 3.956 3.960 0.000 0.000 0.303 74 G C -1.352 173.473 174.900 -0.125 0.000 1.293 74 G CA -0.896 44.141 45.100 -0.105 0.000 0.964 74 G HN 0.526 nan 8.290 nan 0.000 0.531 75 L N 1.485 122.598 121.223 -0.182 0.000 2.305 75 L HA 0.517 4.857 4.340 0.000 0.000 0.281 75 L C 0.142 176.822 176.870 -0.315 0.000 1.085 75 L CA -0.687 54.072 54.840 -0.135 0.000 0.813 75 L CB 1.004 43.027 42.059 -0.061 0.000 1.157 75 L HN 0.514 nan 8.230 nan 0.000 0.436 76 H N 1.881 120.924 119.070 -0.045 0.000 2.538 76 H HA 0.258 4.814 4.556 0.000 0.000 0.353 76 H C 0.048 175.362 175.328 -0.024 0.000 1.109 76 H CA -0.715 55.313 56.048 -0.033 0.000 1.192 76 H CB 2.039 31.765 29.762 -0.060 0.000 1.555 76 H HN 0.742 nan 8.280 nan 0.000 0.518 77 G N 1.612 110.480 108.800 0.112 0.000 2.353 77 G HA2 0.155 4.115 3.960 0.000 0.000 0.239 77 G HA3 0.155 4.115 3.960 0.000 0.000 0.239 77 G C -0.993 173.865 174.900 -0.070 0.000 1.295 77 G CA 0.193 45.287 45.100 -0.011 0.000 0.884 77 G HN 0.345 nan 8.290 nan 0.000 0.537 78 F N 2.709 122.314 119.950 -0.576 0.000 2.671 78 F HA 0.482 5.009 4.527 0.000 0.000 0.332 78 F C -0.560 174.944 175.800 -0.493 0.000 1.189 78 F CA -1.253 56.499 58.000 -0.413 0.000 0.988 78 F CB 1.161 40.056 39.000 -0.175 0.000 1.258 78 F HN 0.649 nan 8.300 nan 0.000 0.471 79 H N 4.912 123.963 119.070 -0.031 0.000 2.961 79 H HA 0.564 5.120 4.556 0.000 0.000 0.371 79 H C -0.789 174.471 175.328 -0.112 0.000 1.190 79 H CA -1.217 54.734 56.048 -0.162 0.000 1.138 79 H CB 1.913 31.482 29.762 -0.323 0.000 1.816 79 H HN 0.201 nan 8.280 nan 0.000 0.551 80 I N 2.796 123.362 120.570 -0.007 0.000 2.471 80 I HA 0.072 4.242 4.170 0.000 0.000 0.286 80 I C 0.578 176.784 176.117 0.148 0.000 1.079 80 I CA 0.335 61.675 61.300 0.068 0.000 1.398 80 I CB -0.216 37.829 38.000 0.075 0.000 1.403 80 I HN 0.608 nan 8.210 nan 0.000 0.530 81 H N 4.692 123.789 119.070 0.043 0.000 2.567 81 H HA 0.176 4.732 4.556 0.000 0.000 0.345 81 H C 0.737 176.123 175.328 0.097 0.000 1.169 81 H CA -0.554 55.552 56.048 0.097 0.000 1.227 81 H CB 2.164 31.984 29.762 0.097 0.000 1.607 81 H HN 0.580 nan 8.280 nan 0.000 0.534 82 E N 1.187 121.532 120.200 0.241 0.000 2.107 82 E HA -0.088 4.262 4.350 0.000 0.000 0.191 82 E C -0.250 176.509 176.600 0.264 0.000 0.982 82 E CA 0.643 57.199 56.400 0.259 0.000 0.809 82 E CB 0.186 30.047 29.700 0.269 0.000 0.756 82 E HN 0.361 nan 8.360 nan 0.000 0.459 83 N N 2.092 120.894 118.700 0.170 0.000 2.487 83 N HA 0.178 4.918 4.740 0.000 0.000 0.292 83 N C -2.390 173.138 175.510 0.030 0.000 1.108 83 N CA -2.268 50.832 53.050 0.084 0.000 0.956 83 N CB 1.204 39.731 38.487 0.067 0.000 1.176 83 N HN 0.036 nan 8.380 nan 0.000 0.484 84 P HA 0.092 nan 4.420 nan 0.000 0.225 84 P C -0.777 176.502 177.300 -0.034 0.000 1.813 84 P CA 0.116 63.179 63.100 -0.062 0.000 1.013 84 P CB -0.011 31.620 31.700 -0.115 0.000 1.961 85 S N 0.546 116.237 115.700 -0.015 0.000 2.535 85 S HA 0.353 4.823 4.470 0.000 0.000 0.272 85 S C 0.014 174.601 174.600 -0.020 0.000 1.149 85 S CA -0.413 57.779 58.200 -0.015 0.000 0.888 85 S CB 0.692 63.889 63.200 -0.005 0.000 1.110 85 S HN 0.242 nan 8.310 nan 0.000 0.463 86 c N 3.166 121.748 118.600 -0.029 0.000 2.994 86 c HA 0.421 4.991 4.570 0.000 0.000 0.284 86 c C 0.413 174.481 174.090 -0.038 0.000 1.404 86 c CA -0.539 55.763 56.329 -0.044 0.000 1.775 86 c CB -1.264 41.217 42.510 -0.048 0.000 2.458 86 c HN 0.712 nan 8.230 nan 0.000 0.593 87 E N 3.269 123.454 120.200 -0.025 0.000 2.390 87 E HA 0.225 4.575 4.350 0.000 0.000 0.261 87 E C -2.130 174.460 176.600 -0.018 0.000 1.076 87 E CA -1.652 54.737 56.400 -0.019 0.000 0.905 87 E CB 0.245 29.938 29.700 -0.012 0.000 0.984 87 E HN 0.264 nan 8.360 nan 0.000 0.427 88 P HA 0.194 nan 4.420 nan 0.000 0.277 88 P C -0.579 176.719 177.300 -0.003 0.000 1.271 88 P CA -0.313 62.781 63.100 -0.011 0.000 0.795 88 P CB 1.123 32.816 31.700 -0.011 0.000 1.101 89 K N -0.022 120.379 120.400 0.002 0.000 2.527 89 K HA 0.227 4.547 4.320 0.000 0.000 0.260 89 K C -0.681 175.924 176.600 0.007 0.000 0.937 89 K CA -0.570 55.721 56.287 0.007 0.000 0.826 89 K CB 1.974 34.482 32.500 0.013 0.000 1.359 89 K HN 0.341 nan 8.250 nan 0.000 0.434 90 E N 2.465 122.669 120.200 0.007 0.000 2.373 90 E HA 0.060 4.410 4.350 0.000 0.000 0.267 90 E C -0.837 175.769 176.600 0.009 0.000 1.032 90 E CA 0.220 56.624 56.400 0.006 0.000 0.889 90 E CB 1.331 31.034 29.700 0.005 0.000 0.984 90 E HN 0.297 nan 8.360 nan 0.000 0.425 91 K N 2.791 123.196 120.400 0.008 0.000 2.578 91 K HA 0.037 4.357 4.320 0.000 0.000 0.250 91 K C -0.600 176.004 176.600 0.007 0.000 0.955 91 K CA -0.252 56.041 56.287 0.010 0.000 0.825 91 K CB 0.908 33.416 32.500 0.013 0.000 1.151 91 K HN 0.549 nan 8.250 nan 0.000 0.432 92 E N 2.584 122.788 120.200 0.007 0.000 2.297 92 E HA -0.253 4.097 4.350 0.000 0.000 0.228 92 E C 0.332 176.934 176.600 0.004 0.000 1.213 92 E CA 1.080 57.483 56.400 0.005 0.000 0.712 92 E CB -1.220 28.483 29.700 0.005 0.000 1.202 92 E HN 1.182 nan 8.360 nan 0.000 0.376 93 G N 0.569 109.372 108.800 0.004 0.000 2.162 93 G HA2 -0.367 3.593 3.960 0.000 0.000 0.260 93 G HA3 -0.367 3.593 3.960 0.000 0.000 0.260 93 G C 0.088 174.989 174.900 0.003 0.000 0.976 93 G CA 0.971 46.072 45.100 0.003 0.000 0.655 93 G HN 0.446 nan 8.290 nan 0.000 0.533 94 K N 0.279 120.681 120.400 0.003 0.000 2.339 94 K HA 0.689 5.009 4.320 0.000 0.000 0.264 94 K C 0.005 176.607 176.600 0.003 0.000 0.986 94 K CA -1.236 55.053 56.287 0.003 0.000 0.866 94 K CB 1.093 33.595 32.500 0.004 0.000 1.103 94 K HN 0.243 nan 8.250 nan 0.000 0.441 95 L N 4.408 125.632 121.223 0.001 0.000 2.456 95 L HA 0.272 4.612 4.340 0.000 0.000 0.277 95 L C -0.917 175.952 176.870 -0.001 0.000 1.124 95 L CA 1.088 55.928 54.840 -0.000 0.000 0.880 95 L CB 0.081 42.139 42.059 -0.002 0.000 1.192 95 L HN 0.811 nan 8.230 nan 0.000 0.463 96 T N 5.193 119.747 114.554 0.001 0.000 2.779 96 T HA 0.633 4.983 4.350 0.000 0.000 0.280 96 T C 0.132 174.828 174.700 -0.006 0.000 0.987 96 T CA -0.279 61.821 62.100 0.001 0.000 0.966 96 T CB 1.283 70.156 68.868 0.008 0.000 0.933 96 T HN 0.839 nan 8.240 nan 0.000 0.442 97 A N 2.109 124.921 122.820 -0.013 0.000 2.584 97 A HA 0.457 4.777 4.320 0.000 0.000 0.239 97 A C 1.654 179.214 177.584 -0.039 0.000 1.043 97 A CA 0.576 52.596 52.037 -0.028 0.000 0.756 97 A CB -0.920 18.059 19.000 -0.034 0.000 0.963 97 A HN 1.733 nan 8.150 nan 0.000 0.511 98 G N 1.322 110.092 108.800 -0.050 0.000 2.189 98 G HA2 -0.278 3.682 3.960 0.000 0.000 0.267 98 G HA3 -0.278 3.682 3.960 0.000 0.000 0.267 98 G C 0.729 175.602 174.900 -0.044 0.000 0.975 98 G CA 0.604 45.660 45.100 -0.073 0.000 0.644 98 G HN 0.822 nan 8.290 nan 0.000 0.537 99 L N 0.490 121.708 121.223 -0.010 0.000 2.376 99 L HA 0.089 4.429 4.340 0.000 0.000 0.219 99 L C 2.919 179.808 176.870 0.031 0.000 1.133 99 L CA 1.158 56.011 54.840 0.023 0.000 0.816 99 L CB -0.583 41.492 42.059 0.026 0.000 0.933 99 L HN 0.365 nan 8.230 nan 0.000 0.449 100 G N -0.152 108.656 108.800 0.013 0.000 2.470 100 G HA2 -0.213 3.747 3.960 0.000 0.000 0.220 100 G HA3 -0.213 3.747 3.960 0.000 0.000 0.220 100 G C 1.642 176.562 174.900 0.034 0.000 1.121 100 G CA 0.716 45.827 45.100 0.018 0.000 0.766 100 G HN 0.467 nan 8.290 nan 0.000 0.553 101 A N -0.188 122.652 122.820 0.034 0.000 2.168 101 A HA 0.474 4.794 4.320 0.000 0.000 0.215 101 A C 1.849 179.529 177.584 0.161 0.000 1.152 101 A CA 1.421 53.500 52.037 0.070 0.000 0.716 101 A CB -0.622 18.379 19.000 0.002 0.000 0.794 101 A HN 1.704 nan 8.150 nan 0.000 0.465 102 G N -1.769 107.121 108.800 0.151 0.000 2.601 102 G HA2 0.154 4.114 3.960 0.000 0.000 0.252 102 G HA3 0.154 4.114 3.960 0.000 0.000 0.252 102 G C 0.571 175.629 174.900 0.264 0.000 1.294 102 G CA -0.161 45.038 45.100 0.165 0.000 0.912 102 G HN 1.418 nan 8.290 nan 0.000 0.574 103 G N -2.092 106.791 108.800 0.139 0.000 2.532 103 G HA2 0.593 4.553 3.960 0.000 0.000 0.291 103 G HA3 0.593 4.553 3.960 0.000 0.000 0.291 103 G C 0.051 174.869 174.900 -0.138 0.000 1.349 103 G CA -0.081 45.038 45.100 0.031 0.000 1.038 103 G HN 0.901 nan 8.290 nan 0.000 0.518 104 H N -1.133 117.578 119.070 -0.598 0.000 2.928 104 H HA -0.019 4.537 4.556 0.000 0.000 0.338 104 H C -0.440 174.675 175.328 -0.354 0.000 1.047 104 H CA -0.545 55.095 56.048 -0.680 0.000 1.435 104 H CB 0.909 30.154 29.762 -0.862 0.000 1.428 104 H HN 0.448 nan 8.280 nan 0.000 0.590 105 W N 4.499 125.651 121.300 -0.247 0.000 2.397 105 W HA -0.010 4.650 4.660 0.000 0.000 0.327 105 W C -0.242 176.194 176.519 -0.138 0.000 1.421 105 W CA -0.263 56.968 57.345 -0.191 0.000 1.288 105 W CB 0.047 29.351 29.460 -0.259 0.000 1.312 105 W HN 0.569 nan 8.180 nan 0.000 0.559 106 D N 7.924 128.089 120.400 -0.391 0.000 2.849 106 D HA 0.211 4.851 4.640 0.000 0.000 0.314 106 D C -1.350 174.723 176.300 -0.380 0.000 1.210 106 D CA -1.214 52.581 54.000 -0.341 0.000 0.756 106 D CB 0.758 41.501 40.800 -0.096 0.000 1.222 106 D HN 0.152 nan 8.370 nan 0.000 0.521 107 P HA -0.083 nan 4.420 nan 0.000 0.223 107 P C 0.704 177.869 177.300 -0.225 0.000 1.151 107 P CA 0.599 63.470 63.100 -0.381 0.000 0.787 107 P CB 0.418 31.819 31.700 -0.498 0.000 0.788 108 K N -0.845 119.409 120.400 -0.242 0.000 2.404 108 K HA 0.252 4.572 4.320 0.000 0.000 0.194 108 K C 0.961 177.505 176.600 -0.094 0.000 1.023 108 K CA 0.480 56.684 56.287 -0.138 0.000 1.094 108 K CB -0.147 32.273 32.500 -0.133 0.000 0.841 108 K HN 0.108 nan 8.250 nan 0.000 0.523 109 G N 1.535 110.282 108.800 -0.090 0.000 2.225 109 G HA2 -0.330 3.630 3.960 0.000 0.000 0.264 109 G HA3 -0.330 3.630 3.960 0.000 0.000 0.264 109 G C 0.800 175.678 174.900 -0.037 0.000 1.060 109 G CA 0.304 45.376 45.100 -0.047 0.000 0.833 109 G HN 0.375 nan 8.290 nan 0.000 0.498 110 A N 0.039 122.835 122.820 -0.040 0.000 1.930 110 A HA 0.288 4.608 4.320 0.000 0.000 0.217 110 A C 1.812 179.364 177.584 -0.054 0.000 1.175 110 A CA 2.102 54.105 52.037 -0.058 0.000 0.627 110 A CB -0.339 18.605 19.000 -0.094 0.000 0.815 110 A HN 1.447 nan 8.150 nan 0.000 0.443 111 K N -1.294 119.113 120.400 0.012 0.000 3.071 111 K HA -0.211 4.109 4.320 0.000 0.000 0.265 111 K C -0.065 176.499 176.600 -0.061 0.000 1.060 111 K CA 1.165 57.470 56.287 0.030 0.000 0.767 111 K CB -1.604 30.897 32.500 0.001 0.000 1.241 111 K HN 0.867 nan 8.250 nan 0.000 0.486 112 Q N 0.056 119.689 119.800 -0.279 0.000 2.352 112 Q HA 0.258 4.598 4.340 0.000 0.000 0.270 112 Q C -1.550 173.945 176.000 -0.842 0.000 1.006 112 Q CA -0.975 54.609 55.803 -0.365 0.000 0.880 112 Q CB 1.369 29.975 28.738 -0.221 0.000 1.392 112 Q HN 0.307 nan 8.270 nan 0.000 0.401 113 H N 1.576 120.245 119.070 -0.669 0.000 2.525 113 H HA 0.748 5.304 4.556 0.000 0.000 0.339 113 H C -0.249 174.892 175.328 -0.313 0.000 1.109 113 H CA 1.320 57.057 56.048 -0.517 0.000 1.352 113 H CB 1.418 31.054 29.762 -0.211 0.000 1.461 113 H HN 0.805 nan 8.280 nan 0.000 0.533 114 G N 2.506 110.806 108.800 -0.833 0.000 2.753 114 G HA2 0.199 4.159 3.960 0.000 0.000 0.303 114 G HA3 0.199 4.159 3.960 0.000 0.000 0.303 114 G C -1.591 172.901 174.900 -0.680 0.000 1.242 114 G CA -0.804 43.935 45.100 -0.601 0.000 0.810 114 G HN 0.489 nan 8.290 nan 0.000 0.515 115 Y N 0.560 120.515 120.300 -0.576 0.000 2.301 115 Y HA 0.332 4.882 4.550 0.000 0.000 0.328 115 Y C -1.182 174.130 175.900 -0.980 0.000 1.242 115 Y CA -1.376 56.068 58.100 -1.094 0.000 1.323 115 Y CB 1.360 38.933 38.460 -1.479 0.000 1.266 115 Y HN 0.216 nan 8.280 nan 0.000 0.527 116 P HA -0.150 nan 4.420 nan 0.000 0.220 116 P C 0.087 177.270 177.300 -0.195 0.000 1.148 116 P CA 1.532 64.369 63.100 -0.439 0.000 0.803 116 P CB -0.053 31.482 31.700 -0.274 0.000 0.782 117 W N -0.795 120.505 121.300 0.001 0.000 3.223 117 W HA 0.399 5.059 4.660 -0.000 0.000 0.389 117 W C 0.138 176.651 176.519 -0.010 0.000 1.118 117 W CA -0.596 56.742 57.345 -0.011 0.000 1.902 117 W CB -1.072 28.362 29.460 -0.044 0.000 1.094 117 W HN -0.108 nan 8.180 nan 0.000 0.666 118 Q N 1.838 121.604 119.800 -0.057 0.000 2.372 118 Q HA 0.103 4.443 4.340 0.000 0.000 0.259 118 Q C 0.579 176.560 176.000 -0.031 0.000 0.993 118 Q CA -0.287 55.508 55.803 -0.015 0.000 0.854 118 Q CB 1.161 29.871 28.738 -0.047 0.000 1.231 118 Q HN 0.033 nan 8.270 nan 0.000 0.462 119 D N 2.600 123.000 120.400 0.000 0.000 2.219 119 D HA -0.127 4.513 4.640 0.000 0.000 0.205 119 D C 0.231 176.503 176.300 -0.045 0.000 0.970 119 D CA 1.057 55.048 54.000 -0.016 0.000 0.851 119 D CB 0.353 41.154 40.800 0.002 0.000 0.943 119 D HN 0.682 nan 8.370 nan 0.000 0.488 120 D N -0.160 120.210 120.400 -0.051 0.000 2.722 120 D HA 0.280 4.920 4.640 0.000 0.000 0.239 120 D C -0.060 176.168 176.300 -0.120 0.000 1.249 120 D CA -0.411 53.545 54.000 -0.072 0.000 0.830 120 D CB -0.108 40.659 40.800 -0.054 0.000 1.025 120 D HN -0.067 nan 8.370 nan 0.000 0.486 121 A N 0.024 122.755 122.820 -0.148 0.000 2.322 121 A HA 0.506 4.826 4.320 0.000 0.000 0.327 121 A C -0.498 176.982 177.584 -0.173 0.000 1.134 121 A CA -0.856 51.039 52.037 -0.237 0.000 0.831 121 A CB 0.303 19.142 19.000 -0.269 0.000 1.288 121 A HN 0.385 nan 8.150 nan 0.000 0.472 122 H N 0.364 119.363 119.070 -0.119 0.000 3.140 122 H HA -0.031 4.526 4.556 0.000 0.000 0.316 122 H C 0.952 176.195 175.328 -0.142 0.000 0.986 122 H CA -0.001 55.979 56.048 -0.114 0.000 1.397 122 H CB 0.362 30.119 29.762 -0.009 0.000 1.377 122 H HN 0.541 nan 8.280 nan 0.000 0.585 123 L N 3.617 124.773 121.223 -0.110 0.000 2.265 123 L HA -0.038 4.302 4.340 0.000 0.000 0.215 123 L C 2.275 179.145 176.870 0.001 0.000 1.117 123 L CA 1.792 56.540 54.840 -0.152 0.000 0.782 123 L CB -0.501 41.300 42.059 -0.430 0.000 0.914 123 L HN 0.851 nan 8.230 nan 0.000 0.441 124 G N -1.662 107.181 108.800 0.073 0.000 2.848 124 G HA2 -0.097 3.863 3.960 0.000 0.000 0.208 124 G HA3 -0.097 3.863 3.960 0.000 0.000 0.208 124 G C 0.017 174.949 174.900 0.054 0.000 1.152 124 G CA -0.153 45.034 45.100 0.145 0.000 0.789 124 G HN 0.298 nan 8.290 nan 0.000 0.531 125 D N 1.055 121.488 120.400 0.054 0.000 2.344 125 D HA 0.311 4.951 4.640 0.000 0.000 0.253 125 D C 0.601 176.912 176.300 0.019 0.000 1.255 125 D CA 0.207 54.251 54.000 0.074 0.000 0.894 125 D CB 1.276 42.036 40.800 -0.066 0.000 1.067 125 D HN 0.116 nan 8.370 nan 0.000 0.492 126 L N 3.191 124.438 121.223 0.040 0.000 2.400 126 L HA 0.474 4.814 4.340 0.000 0.000 0.264 126 L C -2.064 174.890 176.870 0.139 0.000 1.061 126 L CA -2.215 52.593 54.840 -0.053 0.000 0.799 126 L CB 0.626 42.450 42.059 -0.392 0.000 1.240 126 L HN 0.039 nan 8.230 nan 0.000 0.461 127 P HA 0.054 nan 4.420 nan 0.000 0.269 127 P C -0.804 176.699 177.300 0.339 0.000 1.215 127 P CA -0.249 63.019 63.100 0.281 0.000 0.780 127 P CB 0.507 32.380 31.700 0.289 0.000 0.898 128 A N 2.565 125.573 122.820 0.312 0.000 2.483 128 A HA 0.219 4.539 4.320 0.000 0.000 0.238 128 A C -0.152 177.495 177.584 0.104 0.000 1.070 128 A CA -0.053 52.096 52.037 0.187 0.000 0.770 128 A CB -0.522 18.549 19.000 0.118 0.000 1.008 128 A HN 0.591 nan 8.150 nan 0.000 0.497 129 L N 1.974 123.164 121.223 -0.056 0.000 2.305 129 L HA 0.431 4.771 4.340 0.000 0.000 0.281 129 L C 0.296 177.128 176.870 -0.064 0.000 1.085 129 L CA 0.590 55.283 54.840 -0.245 0.000 0.813 129 L CB 1.178 42.840 42.059 -0.662 0.000 1.157 129 L HN 0.647 nan 8.230 nan 0.000 0.436 130 T N 4.884 119.414 114.554 -0.040 0.000 2.744 130 T HA 0.470 4.820 4.350 0.000 0.000 0.291 130 T C -0.455 174.252 174.700 0.011 0.000 0.957 130 T CA -0.319 61.788 62.100 0.012 0.000 1.002 130 T CB 0.839 69.721 68.868 0.024 0.000 0.919 130 T HN 0.361 nan 8.240 nan 0.000 0.468 131 V N 5.823 125.773 119.914 0.060 0.000 2.384 131 V HA 0.393 4.513 4.120 0.000 0.000 0.287 131 V C 0.380 176.501 176.094 0.045 0.000 1.020 131 V CA -0.857 61.470 62.300 0.046 0.000 0.850 131 V CB 1.153 33.025 31.823 0.081 0.000 0.987 131 V HN 0.759 nan 8.190 nan 0.000 0.436 132 L N 2.575 123.820 121.223 0.036 0.000 2.479 132 L HA 0.305 4.645 4.340 0.000 0.000 0.248 132 L C 1.870 178.779 176.870 0.066 0.000 1.205 132 L CA -0.363 54.512 54.840 0.058 0.000 0.817 132 L CB 0.115 42.209 42.059 0.058 0.000 1.162 132 L HN 0.733 nan 8.230 nan 0.000 0.486 133 H N 0.574 119.652 119.070 0.013 0.000 2.394 133 H HA -0.218 4.338 4.556 0.000 0.000 0.297 133 H C 1.451 176.785 175.328 0.010 0.000 1.113 133 H CA 2.249 58.304 56.048 0.012 0.000 1.277 133 H CB 0.167 29.934 29.762 0.008 0.000 1.370 133 H HN 0.757 nan 8.280 nan 0.000 0.506 134 D N -1.202 119.281 120.400 0.139 0.000 2.349 134 D HA 0.056 4.696 4.640 0.000 0.000 0.224 134 D C 1.598 177.912 176.300 0.024 0.000 1.029 134 D CA 0.771 54.822 54.000 0.084 0.000 0.879 134 D CB -0.432 40.413 40.800 0.075 0.000 0.906 134 D HN 0.562 nan 8.370 nan 0.000 0.528 135 G N -0.082 108.719 108.800 0.002 0.000 2.176 135 G HA2 -0.253 3.707 3.960 0.000 0.000 0.253 135 G HA3 -0.253 3.707 3.960 0.000 0.000 0.253 135 G C 0.429 175.317 174.900 -0.020 0.000 0.979 135 G CA 0.562 45.651 45.100 -0.019 0.000 0.641 135 G HN 0.833 nan 8.290 nan 0.000 0.530 136 T N -1.932 112.618 114.554 -0.006 0.000 2.929 136 T HA 0.852 5.202 4.350 0.000 0.000 0.284 136 T C -0.126 174.565 174.700 -0.015 0.000 1.014 136 T CA 0.306 62.399 62.100 -0.012 0.000 1.051 136 T CB 2.392 71.261 68.868 0.001 0.000 1.028 136 T HN 1.793 nan 8.240 nan 0.000 0.485 137 A N 1.665 124.468 122.820 -0.029 0.000 2.357 137 A HA 0.660 4.980 4.320 0.000 0.000 0.295 137 A C 0.707 178.280 177.584 -0.018 0.000 1.121 137 A CA -0.448 51.567 52.037 -0.037 0.000 0.742 137 A CB 1.032 19.979 19.000 -0.089 0.000 1.181 137 A HN 1.176 nan 8.150 nan 0.000 0.454 138 T N -1.518 113.036 114.554 0.000 0.000 3.087 138 T HA 0.176 4.526 4.350 0.000 0.000 0.283 138 T C 0.309 175.028 174.700 0.032 0.000 0.956 138 T CA -0.063 62.048 62.100 0.018 0.000 0.894 138 T CB -0.380 68.500 68.868 0.019 0.000 1.160 138 T HN 0.579 nan 8.240 nan 0.000 0.532 139 N N 3.775 122.493 118.700 0.029 0.000 2.420 139 N HA 0.194 4.934 4.740 0.000 0.000 0.262 139 N C -2.566 172.992 175.510 0.080 0.000 1.144 139 N CA -1.190 51.890 53.050 0.049 0.000 0.952 139 N CB 1.272 39.786 38.487 0.044 0.000 1.081 139 N HN 0.214 nan 8.380 nan 0.000 0.480 140 P HA 0.092 nan 4.420 nan 0.000 0.274 140 P C -0.673 176.736 177.300 0.181 0.000 1.231 140 P CA -0.311 62.879 63.100 0.150 0.000 0.790 140 P CB 1.293 33.066 31.700 0.122 0.000 0.951 141 V N -0.279 119.795 119.914 0.268 0.000 3.007 141 V HA 0.606 4.726 4.120 0.000 0.000 0.311 141 V C -0.892 175.403 176.094 0.336 0.000 1.120 141 V CA -1.255 61.214 62.300 0.282 0.000 0.980 141 V CB 1.835 33.844 31.823 0.309 0.000 1.033 141 V HN 0.387 nan 8.190 nan 0.000 0.429 142 L N 3.434 124.828 121.223 0.285 0.000 2.295 142 L HA 0.916 5.256 4.340 0.000 0.000 0.285 142 L C 0.351 177.400 176.870 0.298 0.000 1.035 142 L CA -0.196 54.814 54.840 0.283 0.000 0.806 142 L CB 1.322 43.507 42.059 0.209 0.000 1.214 142 L HN 1.134 nan 8.230 nan 0.000 0.426 143 A N 7.211 130.228 122.820 0.328 0.000 2.540 143 A HA 0.577 4.897 4.320 0.000 0.000 0.340 143 A C -1.924 175.792 177.584 0.220 0.000 1.424 143 A CA -1.152 51.040 52.037 0.258 0.000 0.940 143 A CB -0.024 19.154 19.000 0.296 0.000 1.149 143 A HN 0.707 nan 8.150 nan 0.000 0.505 144 P HA -0.110 nan 4.420 nan 0.000 0.226 144 P C 0.926 178.306 177.300 0.133 0.000 1.153 144 P CA 0.802 64.011 63.100 0.180 0.000 0.777 144 P CB 0.265 32.087 31.700 0.204 0.000 0.794 145 R N -0.797 119.776 120.500 0.121 0.000 2.276 145 R HA 0.215 4.555 4.340 0.000 0.000 0.196 145 R C 0.797 177.151 176.300 0.090 0.000 0.961 145 R CA 0.041 56.192 56.100 0.084 0.000 1.024 145 R CB -0.126 30.206 30.300 0.053 0.000 0.940 145 R HN 0.245 nan 8.270 nan 0.000 0.480 146 L N 1.573 122.872 121.223 0.127 0.000 2.257 146 L HA 0.215 4.555 4.340 0.000 0.000 0.290 146 L C 0.849 177.758 176.870 0.065 0.000 1.044 146 L CA -0.327 54.605 54.840 0.154 0.000 0.810 146 L CB 1.282 43.491 42.059 0.249 0.000 1.193 146 L HN -0.147 nan 8.230 nan 0.000 0.425 147 K N 1.135 121.525 120.400 -0.016 0.000 2.365 147 K HA 0.228 4.548 4.320 0.000 0.000 0.195 147 K C -0.022 176.222 176.600 -0.593 0.000 1.079 147 K CA 0.479 56.588 56.287 -0.297 0.000 0.979 147 K CB 0.476 32.748 32.500 -0.379 0.000 0.929 147 K HN 0.533 nan 8.250 nan 0.000 0.523 148 H N -0.475 118.639 119.070 0.072 0.000 2.679 148 H HA 0.283 4.839 4.556 0.000 0.000 0.360 148 H C 0.981 176.336 175.328 0.045 0.000 1.105 148 H CA -0.471 55.607 56.048 0.049 0.000 1.196 148 H CB 2.138 31.933 29.762 0.055 0.000 1.636 148 H HN -0.256 nan 8.280 nan 0.000 0.531 149 L N 0.763 122.059 121.223 0.121 0.000 2.081 149 L HA -0.218 4.122 4.340 0.000 0.000 0.212 149 L C 1.614 178.529 176.870 0.075 0.000 1.080 149 L CA 1.770 56.645 54.840 0.057 0.000 0.754 149 L CB -0.132 41.938 42.059 0.019 0.000 0.893 149 L HN 0.745 nan 8.230 nan 0.000 0.433 150 D N -0.158 120.301 120.400 0.099 0.000 2.218 150 D HA -0.204 4.436 4.640 0.000 0.000 0.204 150 D C 1.627 177.984 176.300 0.093 0.000 0.976 150 D CA 0.899 54.939 54.000 0.068 0.000 0.853 150 D CB 0.126 40.956 40.800 0.050 0.000 0.939 150 D HN 0.246 nan 8.370 nan 0.000 0.481 151 D N -0.399 120.100 120.400 0.165 0.000 2.182 151 D HA -0.143 4.497 4.640 0.000 0.000 0.201 151 D C 2.131 178.480 176.300 0.082 0.000 0.986 151 D CA 1.406 55.544 54.000 0.230 0.000 0.847 151 D CB -0.095 40.914 40.800 0.349 0.000 0.942 151 D HN 0.393 nan 8.370 nan 0.000 0.467 152 V N -2.064 117.881 119.914 0.051 0.000 3.590 152 V HA 0.175 4.295 4.120 0.000 0.000 0.265 152 V C 0.887 176.977 176.094 -0.006 0.000 1.239 152 V CA -0.219 62.070 62.300 -0.019 0.000 1.117 152 V CB -0.261 31.606 31.823 0.073 0.000 0.818 152 V HN -0.098 nan 8.190 nan 0.000 0.451 153 R N 1.509 121.990 120.500 -0.032 0.000 2.623 153 R HA 0.409 4.749 4.340 0.000 0.000 0.271 153 R C 1.343 177.486 176.300 -0.261 0.000 1.043 153 R CA 0.932 56.974 56.100 -0.097 0.000 1.083 153 R CB 0.144 30.405 30.300 -0.065 0.000 0.974 153 R HN 0.708 nan 8.270 nan 0.000 0.436 154 G N 1.340 109.959 108.800 -0.302 0.000 2.141 154 G HA2 -0.215 3.745 3.960 0.000 0.000 0.242 154 G HA3 -0.215 3.745 3.960 0.000 0.000 0.242 154 G C -0.060 174.370 174.900 -0.783 0.000 0.982 154 G CA -0.094 44.719 45.100 -0.478 0.000 0.662 154 G HN 0.715 nan 8.290 nan 0.000 0.527 155 H N -0.420 118.521 119.070 -0.215 0.000 3.043 155 H HA 0.797 5.353 4.556 0.000 0.000 0.302 155 H C 0.254 175.508 175.328 -0.123 0.000 1.506 155 H CA 0.140 56.046 56.048 -0.237 0.000 1.282 155 H CB 1.518 30.992 29.762 -0.481 0.000 1.914 155 H HN 0.544 nan 8.280 nan 0.000 0.625 156 S N 0.114 115.856 115.700 0.070 0.000 2.599 156 S HA 0.595 5.065 4.470 0.000 0.000 0.294 156 S C -0.461 174.164 174.600 0.041 0.000 1.094 156 S CA -0.861 57.361 58.200 0.036 0.000 0.931 156 S CB 1.969 65.183 63.200 0.023 0.000 1.093 156 S HN 0.535 nan 8.310 nan 0.000 0.488 157 I N 1.575 122.150 120.570 0.009 0.000 2.404 157 I HA 0.636 4.806 4.170 0.000 0.000 0.293 157 I C -1.244 174.853 176.117 -0.034 0.000 0.992 157 I CA -1.025 60.259 61.300 -0.027 0.000 1.149 157 I CB 1.660 39.639 38.000 -0.036 0.000 1.315 157 I HN 0.802 nan 8.210 nan 0.000 0.446 158 M N 8.263 127.834 119.600 -0.049 0.000 2.456 158 M HA 0.590 5.070 4.480 0.000 0.000 0.324 158 M C -1.545 174.750 176.300 -0.008 0.000 1.124 158 M CA -0.251 54.963 55.300 -0.145 0.000 0.959 158 M CB 1.670 34.023 32.600 -0.412 0.000 1.692 158 M HN 0.374 nan 8.290 nan 0.000 0.444 159 I N 4.465 124.987 120.570 -0.080 0.000 2.418 159 I HA 0.351 4.521 4.170 0.000 0.000 0.287 159 I C -0.327 175.700 176.117 -0.151 0.000 1.008 159 I CA -0.730 60.554 61.300 -0.025 0.000 1.104 159 I CB 1.205 39.158 38.000 -0.077 0.000 1.264 159 I HN 0.575 nan 8.210 nan 0.000 0.438 160 H N 3.025 122.114 119.070 0.032 0.000 2.495 160 H HA 0.127 4.683 4.556 0.000 0.000 0.350 160 H C 0.913 176.348 175.328 0.180 0.000 1.202 160 H CA -0.208 55.890 56.048 0.083 0.000 1.322 160 H CB 1.972 31.802 29.762 0.113 0.000 1.544 160 H HN 0.545 nan 8.280 nan 0.000 0.565 161 T N 1.216 115.922 114.554 0.254 0.000 2.821 161 T HA -0.011 4.340 4.350 0.000 0.000 0.267 161 T C 1.098 175.917 174.700 0.198 0.000 1.046 161 T CA 1.055 63.294 62.100 0.233 0.000 1.139 161 T CB -0.354 68.586 68.868 0.121 0.000 0.871 161 T HN 0.703 nan 8.240 nan 0.000 0.454 162 G N -0.669 108.212 108.800 0.135 0.000 2.537 162 G HA2 0.568 4.528 3.960 0.000 0.000 0.297 162 G HA3 0.568 4.528 3.960 0.000 0.000 0.297 162 G C 0.486 175.369 174.900 -0.028 0.000 1.310 162 G CA -0.210 44.897 45.100 0.011 0.000 1.027 162 G HN 0.482 nan 8.290 nan 0.000 0.505 163 G N -1.698 107.049 108.800 -0.088 0.000 2.582 163 G HA2 0.448 4.409 3.960 0.000 0.000 0.232 163 G HA3 0.448 4.409 3.960 0.000 0.000 0.232 163 G C -1.112 173.744 174.900 -0.073 0.000 1.458 163 G CA -0.023 45.019 45.100 -0.096 0.000 1.062 163 G HN 0.566 nan 8.290 nan 0.000 0.566 164 D N -0.859 119.474 120.400 -0.113 0.000 2.452 164 D HA 0.090 4.730 4.640 0.000 0.000 0.226 164 D C 0.111 176.217 176.300 -0.324 0.000 1.366 164 D CA -0.624 53.254 54.000 -0.203 0.000 0.986 164 D CB 0.722 41.384 40.800 -0.229 0.000 1.420 164 D HN 0.267 nan 8.370 nan 0.000 0.583 165 N N 2.789 121.363 118.700 -0.210 0.000 2.322 165 N HA -0.062 4.678 4.740 0.000 0.000 0.194 165 N C -0.095 175.304 175.510 -0.185 0.000 1.126 165 N CA 0.158 53.127 53.050 -0.134 0.000 0.845 165 N CB -0.304 38.156 38.487 -0.045 0.000 0.976 165 N HN 0.485 nan 8.380 nan 0.000 0.475 166 H N -1.436 117.538 119.070 -0.161 0.000 2.839 166 H HA -0.150 4.406 4.556 0.000 0.000 0.298 166 H C -0.709 174.333 175.328 -0.476 0.000 1.224 166 H CA 1.066 56.798 56.048 -0.526 0.000 1.144 166 H CB -1.922 27.098 29.762 -1.238 0.000 1.372 166 H HN 0.481 nan 8.280 nan 0.000 0.408 167 S N -0.944 114.732 115.700 -0.040 0.000 2.596 167 S HA 0.302 4.773 4.470 0.000 0.000 0.270 167 S C 0.081 174.715 174.600 0.057 0.000 1.155 167 S CA -0.679 57.514 58.200 -0.012 0.000 0.827 167 S CB 1.708 64.905 63.200 -0.005 0.000 1.130 167 S HN 0.173 nan 8.310 nan 0.000 0.467 168 D N 1.078 121.498 120.400 0.034 0.000 2.358 168 D HA 0.176 4.816 4.640 0.000 0.000 0.224 168 D C -0.427 175.911 176.300 0.063 0.000 1.123 168 D CA 0.423 54.432 54.000 0.014 0.000 0.833 168 D CB 0.036 40.833 40.800 -0.005 0.000 0.946 168 D HN 0.530 nan 8.370 nan 0.000 0.505 169 H N 0.139 119.191 119.070 -0.030 0.000 2.679 169 H HA 0.252 4.808 4.556 0.000 0.000 0.360 169 H C -2.013 173.304 175.328 -0.018 0.000 1.105 169 H CA -1.405 54.629 56.048 -0.023 0.000 1.196 169 H CB 2.448 32.201 29.762 -0.015 0.000 1.636 169 H HN -0.281 nan 8.280 nan 0.000 0.531 170 P HA 0.207 nan 4.420 nan 0.000 0.249 170 P C -0.621 176.466 177.300 -0.355 0.000 1.229 170 P CA 0.272 62.831 63.100 -0.901 0.000 0.788 170 P CB 0.607 31.903 31.700 -0.674 0.000 1.072 171 A N 0.810 123.513 122.820 -0.196 0.000 2.374 171 A HA 0.717 5.037 4.320 0.000 0.000 0.317 171 A C -2.864 174.660 177.584 -0.100 0.000 1.094 171 A CA -2.218 49.745 52.037 -0.124 0.000 0.765 171 A CB 0.797 19.731 19.000 -0.110 0.000 1.268 171 A HN -0.159 nan 8.150 nan 0.000 0.438 172 P HA 0.278 nan 4.420 nan 0.000 0.267 172 P C 0.030 177.209 177.300 -0.201 0.000 1.200 172 P CA 0.304 63.335 63.100 -0.116 0.000 0.772 172 P CB 0.168 31.805 31.700 -0.105 0.000 0.855 173 L N 0.586 121.632 121.223 -0.294 0.000 3.717 173 L HA -0.290 4.050 4.340 0.000 0.000 0.414 173 L C 1.216 177.698 176.870 -0.646 0.000 1.228 173 L CA 0.688 55.139 54.840 -0.649 0.000 0.918 173 L CB -2.687 39.010 42.059 -0.604 0.000 1.865 173 L HN 0.869 nan 8.230 nan 0.000 0.922 174 G N -1.547 107.060 108.800 -0.321 0.000 2.168 174 G HA2 -0.000 3.960 3.960 0.000 0.000 0.263 174 G HA3 -0.000 3.960 3.960 0.000 0.000 0.263 174 G C 1.148 175.962 174.900 -0.143 0.000 0.977 174 G CA 0.618 45.630 45.100 -0.147 0.000 0.659 174 G HN 1.972 nan 8.290 nan 0.000 0.533 175 G N -1.443 107.265 108.800 -0.153 0.000 2.136 175 G HA2 0.092 4.052 3.960 0.000 0.000 0.242 175 G HA3 0.092 4.052 3.960 0.000 0.000 0.242 175 G C 1.859 176.704 174.900 -0.092 0.000 0.989 175 G CA 1.128 46.162 45.100 -0.110 0.000 0.682 175 G HN 1.922 nan 8.290 nan 0.000 0.522 176 G N -0.106 108.610 108.800 -0.140 0.000 2.422 176 G HA2 0.413 4.373 3.960 0.000 0.000 0.218 176 G HA3 0.413 4.373 3.960 0.000 0.000 0.218 176 G C 1.923 176.847 174.900 0.040 0.000 1.140 176 G CA 1.756 46.791 45.100 -0.108 0.000 0.775 176 G HN 2.177 nan 8.290 nan 0.000 0.545 177 G N 0.244 109.056 108.800 0.021 0.000 2.547 177 G HA2 -0.200 3.760 3.960 0.000 0.000 0.271 177 G HA3 -0.200 3.760 3.960 0.000 0.000 0.271 177 G C -2.161 172.889 174.900 0.251 0.000 1.209 177 G CA -0.057 45.103 45.100 0.100 0.000 0.959 177 G HN 0.522 nan 8.290 nan 0.000 0.563 178 P HA 0.296 nan 4.420 nan 0.000 0.267 178 P C -0.046 177.325 177.300 0.117 0.000 1.201 178 P CA 0.282 63.460 63.100 0.130 0.000 0.775 178 P CB 0.227 31.966 31.700 0.065 0.000 0.854 179 R N 2.040 122.527 120.500 -0.023 0.000 2.196 179 R HA 0.316 4.657 4.340 0.000 0.000 0.340 179 R C 1.206 177.422 176.300 -0.140 0.000 1.043 179 R CA -0.239 55.728 56.100 -0.220 0.000 0.883 179 R CB 0.418 30.573 30.300 -0.241 0.000 1.078 179 R HN 0.586 nan 8.270 nan 0.000 0.462 180 M N 1.851 121.365 119.600 -0.143 0.000 2.429 180 M HA 0.235 4.715 4.480 0.000 0.000 0.265 180 M C -0.143 176.087 176.300 -0.116 0.000 1.120 180 M CA 1.185 56.424 55.300 -0.101 0.000 1.173 180 M CB 0.733 33.281 32.600 -0.087 0.000 1.343 180 M HN 0.585 nan 8.290 nan 0.000 0.464 181 A N -0.724 122.011 122.820 -0.141 0.000 2.594 181 A HA 0.663 4.983 4.320 0.000 0.000 0.295 181 A C -1.560 175.958 177.584 -0.110 0.000 1.071 181 A CA -0.690 51.280 52.037 -0.111 0.000 0.685 181 A CB 1.478 20.415 19.000 -0.106 0.000 1.285 181 A HN 0.479 nan 8.150 nan 0.000 0.405 182 c N 0.083 118.638 118.600 -0.075 0.000 3.284 182 c HA 0.900 5.470 4.570 0.000 0.000 0.338 182 c C -0.096 173.975 174.090 -0.032 0.000 1.237 182 c CA 0.598 56.885 56.329 -0.070 0.000 1.276 182 c CB 1.113 43.557 42.510 -0.109 0.000 1.601 182 c HN 2.060 nan 8.230 nan 0.000 0.494 183 G N 2.207 110.999 108.800 -0.013 0.000 2.659 183 G HA2 0.637 4.597 3.960 0.000 0.000 0.296 183 G HA3 0.637 4.597 3.960 0.000 0.000 0.296 183 G C -1.619 173.279 174.900 -0.003 0.000 1.369 183 G CA -0.349 44.750 45.100 -0.001 0.000 0.937 183 G HN 0.977 nan 8.290 nan 0.000 0.485 184 V N 1.861 121.770 119.914 -0.009 0.000 2.465 184 V HA 0.353 4.473 4.120 0.000 0.000 0.279 184 V C 0.245 176.331 176.094 -0.014 0.000 1.045 184 V CA -0.458 61.832 62.300 -0.017 0.000 0.938 184 V CB 1.286 33.093 31.823 -0.028 0.000 0.986 184 V HN 0.554 nan 8.190 nan 0.000 0.467 185 I N 6.004 126.562 120.570 -0.019 0.000 2.312 185 I HA 0.345 4.515 4.170 0.000 0.000 0.291 185 I C 0.488 176.576 176.117 -0.049 0.000 1.031 185 I CA -0.355 60.934 61.300 -0.019 0.000 1.293 185 I CB 0.385 38.384 38.000 -0.002 0.000 1.403 185 I HN 0.541 nan 8.210 nan 0.000 0.484 186 K N 0.000 120.377 120.400 -0.038 0.000 2.780 186 K HA 0.000 4.320 4.320 0.000 0.000 0.191 186 K CA 0.000 56.260 56.287 -0.046 0.000 0.838 186 K CB 0.000 32.480 32.500 -0.033 0.000 1.064 186 K HN 0.000 nan 8.250 nan 0.000 0.543