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 3hou_1_H DATA FIRST_RESID 2 DATA SEQUENCE SNTLFDDIFQ VSEVDPGRYN KVCRIEAAST TQDQCKLTLD INVELFPVAA DATA SEQUENCE QDSLTVTIAS SLNXXXXXXX XXXXTRSWRP PQAGDRSLAD DYDYVMYGTA DATA SEQUENCE YKFEEVSKDL IAVYYSFGGL LMRLEGNYRN LNNLKQENAY LLIRR 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.607 174.600 0.012 0.000 1.055 2 S CA 0.000 58.200 58.200 0.001 0.000 1.107 2 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 3 N N 0.804 119.522 118.700 0.029 0.000 2.591 3 N HA 0.495 5.235 4.740 -0.000 0.000 0.263 3 N C -0.926 174.622 175.510 0.063 0.000 1.308 3 N CA -0.283 52.792 53.050 0.042 0.000 0.837 3 N CB 2.100 40.614 38.487 0.046 0.000 1.548 3 N HN 0.181 nan 8.380 nan 0.000 0.493 4 T N 0.935 115.531 114.554 0.069 0.000 2.813 4 T HA 0.333 4.683 4.350 -0.000 0.000 0.297 4 T C 1.412 176.186 174.700 0.123 0.000 1.036 4 T CA 0.029 62.186 62.100 0.095 0.000 1.044 4 T CB 0.576 69.497 68.868 0.089 0.000 0.993 4 T HN 0.327 nan 8.240 nan 0.000 0.535 5 L N -0.229 121.095 121.223 0.168 0.000 3.217 5 L HA 0.503 4.843 4.340 -0.000 0.000 0.288 5 L C -0.512 176.546 176.870 0.313 0.000 1.202 5 L CA -0.036 54.929 54.840 0.208 0.000 1.027 5 L CB 0.571 42.757 42.059 0.211 0.000 1.427 5 L HN 0.531 nan 8.230 nan 0.000 0.600 6 F N -0.061 119.948 119.950 0.099 0.000 2.704 6 F HA 0.519 5.046 4.527 -0.000 0.000 0.312 6 F C -2.132 173.737 175.800 0.116 0.000 1.108 6 F CA -0.772 57.299 58.000 0.118 0.000 1.005 6 F CB 1.582 40.645 39.000 0.105 0.000 1.277 6 F HN -0.254 nan 8.300 nan 0.000 0.445 7 D N 3.461 123.436 120.400 -0.709 0.000 2.837 7 D HA 0.479 5.119 4.640 -0.000 0.000 0.220 7 D C -2.144 173.804 176.300 -0.587 0.000 1.236 7 D CA 0.217 53.979 54.000 -0.397 0.000 0.838 7 D CB 2.564 43.270 40.800 -0.156 0.000 1.647 7 D HN 0.688 nan 8.370 nan 0.000 0.486 8 D N 1.335 121.614 120.400 -0.202 0.000 2.997 8 D HA 0.239 4.879 4.640 -0.000 0.000 0.276 8 D C -1.499 174.842 176.300 0.067 0.000 1.141 8 D CA -0.388 53.508 54.000 -0.173 0.000 0.727 8 D CB 0.803 41.383 40.800 -0.366 0.000 1.306 8 D HN 0.315 nan 8.370 nan 0.000 0.439 9 I N 2.207 122.738 120.570 -0.065 0.000 2.404 9 I HA 0.475 4.645 4.170 -0.000 0.000 0.293 9 I C -0.391 175.712 176.117 -0.022 0.000 0.992 9 I CA -0.640 60.713 61.300 0.088 0.000 1.149 9 I CB 1.002 39.021 38.000 0.031 0.000 1.315 9 I HN 0.171 nan 8.210 nan 0.000 0.446 10 F N 3.038 123.024 119.950 0.059 0.000 2.613 10 F HA 0.545 5.072 4.527 -0.000 0.000 0.342 10 F C 0.078 175.901 175.800 0.039 0.000 1.066 10 F CA -0.873 57.160 58.000 0.054 0.000 1.002 10 F CB 1.093 40.131 39.000 0.064 0.000 1.319 10 F HN 0.299 nan 8.300 nan 0.000 0.495 11 Q N 0.783 120.727 119.800 0.239 0.000 2.290 11 Q HA 0.486 4.826 4.340 -0.000 0.000 0.269 11 Q C -1.612 174.454 176.000 0.110 0.000 1.016 11 Q CA -0.681 55.202 55.803 0.133 0.000 0.754 11 Q CB 1.893 30.679 28.738 0.080 0.000 1.247 11 Q HN 0.535 nan 8.270 nan 0.000 0.451 12 V N 3.746 123.705 119.914 0.075 0.000 2.500 12 V HA -0.119 4.001 4.120 -0.000 0.000 0.267 12 V C 1.474 177.587 176.094 0.032 0.000 0.977 12 V CA 1.146 63.469 62.300 0.039 0.000 1.151 12 V CB -0.030 31.797 31.823 0.007 0.000 1.013 12 V HN 0.928 nan 8.190 nan 0.000 0.467 13 S N 3.490 119.212 115.700 0.037 0.000 2.351 13 S HA -0.127 4.343 4.470 -0.000 0.000 0.220 13 S C 0.765 175.374 174.600 0.016 0.000 1.035 13 S CA 1.751 59.968 58.200 0.029 0.000 1.031 13 S CB 0.113 63.333 63.200 0.032 0.000 0.928 13 S HN 0.921 nan 8.310 nan 0.000 0.433 14 E N -1.002 119.203 120.200 0.009 0.000 2.388 14 E HA 0.454 4.804 4.350 -0.000 0.000 0.280 14 E C -2.042 174.553 176.600 -0.007 0.000 1.019 14 E CA -0.705 55.696 56.400 0.001 0.000 0.806 14 E CB 1.893 31.595 29.700 0.004 0.000 1.246 14 E HN 0.132 nan 8.360 nan 0.000 0.443 15 V N 2.447 122.353 119.914 -0.013 0.000 2.459 15 V HA 0.430 4.550 4.120 -0.000 0.000 0.295 15 V C -0.703 175.388 176.094 -0.004 0.000 1.029 15 V CA -0.565 61.724 62.300 -0.019 0.000 0.874 15 V CB 1.608 33.408 31.823 -0.039 0.000 0.985 15 V HN 0.656 nan 8.190 nan 0.000 0.438 16 D N 5.702 126.108 120.400 0.009 0.000 2.757 16 D HA 0.526 5.166 4.640 -0.000 0.000 0.249 16 D C -2.835 173.493 176.300 0.045 0.000 1.168 16 D CA -1.769 52.244 54.000 0.021 0.000 0.870 16 D CB 3.255 44.067 40.800 0.020 0.000 1.411 16 D HN 0.323 nan 8.370 nan 0.000 0.525 17 P HA 0.314 nan 4.420 nan 0.000 0.201 17 P C 0.081 177.407 177.300 0.042 0.000 1.882 17 P CA -0.498 62.650 63.100 0.080 0.000 1.129 17 P CB 0.662 32.400 31.700 0.063 0.000 1.794 18 G N 3.328 112.133 108.800 0.008 0.000 2.778 18 G HA2 0.034 3.994 3.960 -0.000 0.000 0.287 18 G HA3 0.034 3.994 3.960 -0.000 0.000 0.287 18 G C 0.616 175.368 174.900 -0.247 0.000 0.747 18 G CA -0.292 44.750 45.100 -0.096 0.000 1.961 18 G HN 0.293 nan 8.290 nan 0.000 0.539 19 R N -0.014 120.398 120.500 -0.147 0.000 3.532 19 R HA -0.165 4.175 4.340 -0.000 0.000 0.284 19 R C -1.057 175.164 176.300 -0.131 0.000 1.140 19 R CA 0.763 56.763 56.100 -0.166 0.000 0.768 19 R CB -2.556 27.593 30.300 -0.251 0.000 1.252 19 R HN 0.774 nan 8.270 nan 0.000 0.454 20 Y N -0.146 120.158 120.300 0.006 0.000 2.609 20 Y HA 0.191 4.741 4.550 -0.000 0.000 0.350 20 Y C 1.088 176.994 175.900 0.010 0.000 1.050 20 Y CA -1.032 57.074 58.100 0.009 0.000 1.290 20 Y CB 0.987 39.455 38.460 0.013 0.000 1.094 20 Y HN -0.103 nan 8.280 nan 0.000 0.583 21 N N 1.484 120.290 118.700 0.177 0.000 2.322 21 N HA -0.172 4.568 4.740 -0.000 0.000 0.189 21 N C 0.766 176.313 175.510 0.061 0.000 1.012 21 N CA 1.502 54.607 53.050 0.092 0.000 0.880 21 N CB 0.143 38.671 38.487 0.069 0.000 0.967 21 N HN 0.584 nan 8.380 nan 0.000 0.439 22 K N -0.802 119.625 120.400 0.046 0.000 2.477 22 K HA 0.270 4.590 4.320 -0.000 0.000 0.208 22 K C -0.659 175.944 176.600 0.005 0.000 1.117 22 K CA 0.036 56.333 56.287 0.017 0.000 1.039 22 K CB 1.874 34.372 32.500 -0.002 0.000 0.937 22 K HN -0.152 nan 8.250 nan 0.000 0.570 23 V N 1.090 121.004 119.914 0.000 0.000 2.760 23 V HA 0.315 4.435 4.120 -0.000 0.000 0.309 23 V C -0.902 175.233 176.094 0.068 0.000 1.077 23 V CA -0.870 61.424 62.300 -0.009 0.000 0.910 23 V CB 2.152 33.890 31.823 -0.142 0.000 1.008 23 V HN 0.143 nan 8.190 nan 0.000 0.424 24 C N 3.631 122.964 119.300 0.054 0.000 2.634 24 C HA 0.671 5.131 4.460 -0.000 0.000 0.313 24 C C 0.085 175.105 174.990 0.050 0.000 1.198 24 C CA -0.914 58.142 59.018 0.063 0.000 1.605 24 C CB 1.880 29.631 27.740 0.019 0.000 2.196 24 C HN 0.961 nan 8.230 nan 0.000 0.486 25 R N 2.116 122.654 120.500 0.063 0.000 2.265 25 R HA 0.757 5.097 4.340 -0.000 0.000 0.319 25 R C -1.207 175.101 176.300 0.014 0.000 1.006 25 R CA -0.228 55.902 56.100 0.049 0.000 0.880 25 R CB 0.542 30.887 30.300 0.074 0.000 1.077 25 R HN 0.814 nan 8.270 nan 0.000 0.454 26 I N 2.832 123.395 120.570 -0.010 0.000 2.648 26 I HA 0.334 4.504 4.170 -0.000 0.000 0.304 26 I C -0.779 175.319 176.117 -0.033 0.000 1.009 26 I CA -0.664 60.617 61.300 -0.031 0.000 1.114 26 I CB 2.000 39.960 38.000 -0.066 0.000 1.293 26 I HN 0.702 nan 8.210 nan 0.000 0.449 27 E N 4.890 125.077 120.200 -0.021 0.000 2.278 27 E HA 0.698 5.048 4.350 -0.000 0.000 0.272 27 E C -1.567 175.043 176.600 0.017 0.000 0.890 27 E CA -0.684 55.710 56.400 -0.011 0.000 0.770 27 E CB 2.228 31.930 29.700 0.004 0.000 1.212 27 E HN 0.602 nan 8.360 nan 0.000 0.415 28 A N 1.633 124.479 122.820 0.043 0.000 2.556 28 A HA 0.898 5.218 4.320 -0.000 0.000 0.294 28 A C -1.301 176.445 177.584 0.269 0.000 1.091 28 A CA -0.505 51.611 52.037 0.131 0.000 0.704 28 A CB 1.640 20.730 19.000 0.150 0.000 1.300 28 A HN 0.587 nan 8.150 nan 0.000 0.406 29 A N 0.193 123.158 122.820 0.242 0.000 2.294 29 A HA 0.764 5.084 4.320 -0.000 0.000 0.330 29 A C 0.456 178.113 177.584 0.121 0.000 1.133 29 A CA 0.080 52.244 52.037 0.211 0.000 0.836 29 A CB 0.803 19.860 19.000 0.096 0.000 1.190 29 A HN 1.783 nan 8.150 nan 0.000 0.492 30 S N -0.049 115.598 115.700 -0.089 0.000 2.548 30 S HA 0.306 4.776 4.470 -0.000 0.000 0.277 30 S C 0.434 174.903 174.600 -0.218 0.000 1.315 30 S CA -0.119 57.824 58.200 -0.429 0.000 1.050 30 S CB 0.065 63.001 63.200 -0.440 0.000 0.918 30 S HN 0.636 nan 8.310 nan 0.000 0.497 31 T N 5.433 119.850 114.554 -0.229 0.000 3.467 31 T HA 0.304 4.654 4.350 -0.000 0.000 0.232 31 T C 0.330 174.946 174.700 -0.141 0.000 0.876 31 T CA -0.235 61.787 62.100 -0.129 0.000 0.939 31 T CB -0.479 68.334 68.868 -0.090 0.000 1.165 31 T HN 0.722 nan 8.240 nan 0.000 0.615 32 T N -0.233 114.229 114.554 -0.152 0.000 3.003 32 T HA 0.115 4.465 4.350 -0.000 0.000 0.111 32 T C -0.690 173.942 174.700 -0.114 0.000 0.684 32 T CA -0.743 61.269 62.100 -0.146 0.000 0.740 32 T CB 0.109 68.855 68.868 -0.203 0.000 1.818 32 T HN 0.072 nan 8.240 nan 0.000 0.285 33 Q N 2.680 122.407 119.800 -0.121 0.000 2.300 33 Q HA 0.185 4.525 4.340 -0.000 0.000 0.280 33 Q C -0.346 175.651 176.000 -0.005 0.000 1.033 33 Q CA 0.503 56.281 55.803 -0.041 0.000 0.903 33 Q CB 0.236 28.994 28.738 0.034 0.000 1.195 33 Q HN 0.339 nan 8.270 nan 0.000 0.386 34 D N 3.077 123.482 120.400 0.009 0.000 2.538 34 D HA 0.004 4.644 4.640 -0.000 0.000 0.234 34 D C 0.158 176.484 176.300 0.042 0.000 1.191 34 D CA 0.309 54.319 54.000 0.017 0.000 0.828 34 D CB 0.526 41.331 40.800 0.008 0.000 0.981 34 D HN 0.609 nan 8.370 nan 0.000 0.490 35 Q N -0.834 119.008 119.800 0.071 0.000 2.422 35 Q HA 0.119 4.459 4.340 -0.000 0.000 0.255 35 Q C 1.015 177.075 176.000 0.101 0.000 0.864 35 Q CA -0.049 55.805 55.803 0.084 0.000 0.968 35 Q CB 0.550 29.355 28.738 0.112 0.000 1.130 35 Q HN 0.077 nan 8.270 nan 0.000 0.556 36 C N 3.881 123.270 119.300 0.148 0.000 2.663 36 C HA 0.184 4.644 4.460 -0.000 0.000 0.379 36 C C 0.091 175.216 174.990 0.225 0.000 1.255 36 C CA -0.172 58.970 59.018 0.206 0.000 1.503 36 C CB -1.441 26.456 27.740 0.261 0.000 2.187 36 C HN 0.187 nan 8.230 nan 0.000 0.580 37 K N 3.569 124.071 120.400 0.170 0.000 2.106 37 K HA 0.793 5.113 4.320 -0.000 0.000 0.246 37 K C -0.886 175.799 176.600 0.143 0.000 0.987 37 K CA -0.744 55.633 56.287 0.151 0.000 0.904 37 K CB 1.500 34.031 32.500 0.050 0.000 1.071 37 K HN 0.476 nan 8.250 nan 0.000 0.453 38 L N -0.062 121.201 121.223 0.067 0.000 2.513 38 L HA 0.382 4.722 4.340 -0.000 0.000 0.261 38 L C -1.667 175.146 176.870 -0.095 0.000 0.945 38 L CA 0.083 54.863 54.840 -0.100 0.000 0.848 38 L CB 2.518 44.355 42.059 -0.371 0.000 1.334 38 L HN 0.595 nan 8.230 nan 0.000 0.407 39 T N 5.300 119.788 114.554 -0.110 0.000 2.879 39 T HA 0.772 5.122 4.350 -0.000 0.000 0.290 39 T C -1.483 173.186 174.700 -0.051 0.000 0.993 39 T CA -0.294 61.772 62.100 -0.057 0.000 0.975 39 T CB 1.409 70.264 68.868 -0.021 0.000 0.981 39 T HN 0.625 nan 8.240 nan 0.000 0.439 40 L N 2.629 123.831 121.223 -0.035 0.000 2.513 40 L HA 0.520 4.860 4.340 -0.000 0.000 0.261 40 L C -1.586 175.294 176.870 0.017 0.000 0.945 40 L CA -0.507 54.330 54.840 -0.006 0.000 0.848 40 L CB 2.047 44.054 42.059 -0.087 0.000 1.334 40 L HN 0.492 nan 8.230 nan 0.000 0.407 41 D N 4.962 125.411 120.400 0.080 0.000 2.210 41 D HA 0.558 5.198 4.640 -0.000 0.000 0.249 41 D C -0.648 175.689 176.300 0.062 0.000 1.078 41 D CA 0.340 54.387 54.000 0.079 0.000 0.875 41 D CB 2.016 42.885 40.800 0.114 0.000 1.175 41 D HN 0.346 nan 8.370 nan 0.000 0.440 42 I N 1.727 122.320 120.570 0.038 0.000 2.686 42 I HA 0.088 4.258 4.170 -0.000 0.000 0.295 42 I C 0.221 176.422 176.117 0.140 0.000 1.114 42 I CA -0.830 60.507 61.300 0.062 0.000 1.038 42 I CB 2.190 40.117 38.000 -0.123 0.000 1.238 42 I HN 0.111 nan 8.210 nan 0.000 0.420 43 N N 5.039 123.929 118.700 0.317 0.000 2.549 43 N HA 0.065 4.805 4.740 -0.000 0.000 0.267 43 N C 0.338 175.977 175.510 0.215 0.000 1.182 43 N CA 0.080 53.254 53.050 0.208 0.000 1.019 43 N CB 0.901 39.484 38.487 0.160 0.000 1.380 43 N HN 0.422 nan 8.380 nan 0.000 0.505 44 V N 2.530 122.498 119.914 0.091 0.000 3.564 44 V HA -0.033 4.087 4.120 -0.000 0.000 0.283 44 V C 1.770 177.887 176.094 0.039 0.000 1.227 44 V CA 0.734 63.047 62.300 0.023 0.000 1.217 44 V CB -0.879 30.925 31.823 -0.031 0.000 0.994 44 V HN 0.645 nan 8.190 nan 0.000 0.446 45 E N 0.126 120.372 120.200 0.076 0.000 2.290 45 E HA 0.134 4.484 4.350 -0.000 0.000 0.199 45 E C 1.607 178.261 176.600 0.089 0.000 0.912 45 E CA 0.061 56.498 56.400 0.060 0.000 0.924 45 E CB 0.313 30.038 29.700 0.041 0.000 0.901 45 E HN 0.574 nan 8.360 nan 0.000 0.487 46 L N 0.859 122.157 121.223 0.125 0.000 2.653 46 L HA 0.281 4.621 4.340 -0.000 0.000 0.231 46 L C -0.426 176.627 176.870 0.306 0.000 1.153 46 L CA -0.129 54.792 54.840 0.136 0.000 0.933 46 L CB 0.479 42.561 42.059 0.039 0.000 1.175 46 L HN 0.105 nan 8.230 nan 0.000 0.473 47 F N 0.734 120.774 119.950 0.151 0.000 3.818 47 F HA 0.335 4.862 4.527 -0.000 0.000 0.399 47 F C -3.025 172.847 175.800 0.119 0.000 0.970 47 F CA -1.927 56.186 58.000 0.189 0.000 1.634 47 F CB 0.429 39.681 39.000 0.420 0.000 2.295 47 F HN -0.183 nan 8.300 nan 0.000 0.852 48 P HA 0.442 nan 4.420 nan 0.000 0.269 48 P C -1.169 175.777 177.300 -0.590 0.000 1.215 48 P CA -0.074 62.851 63.100 -0.292 0.000 0.780 48 P CB 1.282 32.912 31.700 -0.118 0.000 0.898 49 V N 1.454 121.128 119.914 -0.400 0.000 2.624 49 V HA 0.551 4.671 4.120 -0.000 0.000 0.294 49 V C -0.284 175.701 176.094 -0.182 0.000 1.077 49 V CA -0.756 61.322 62.300 -0.371 0.000 0.905 49 V CB 1.587 33.147 31.823 -0.438 0.000 1.025 49 V HN 0.652 nan 8.190 nan 0.000 0.440 50 A N 3.543 126.289 122.820 -0.123 0.000 2.312 50 A HA 0.933 5.253 4.320 -0.000 0.000 0.326 50 A C 0.591 178.147 177.584 -0.046 0.000 1.172 50 A CA 0.033 52.029 52.037 -0.068 0.000 0.821 50 A CB 1.224 20.197 19.000 -0.046 0.000 1.166 50 A HN 1.679 nan 8.150 nan 0.000 0.493 51 A N 1.944 124.747 122.820 -0.030 0.000 2.587 51 A HA 0.409 4.729 4.320 -0.000 0.000 0.233 51 A C 0.403 177.985 177.584 -0.003 0.000 1.049 51 A CA 0.646 52.674 52.037 -0.014 0.000 0.754 51 A CB -0.235 18.761 19.000 -0.007 0.000 0.977 51 A HN 1.319 nan 8.150 nan 0.000 0.509 52 Q N 0.656 120.462 119.800 0.009 0.000 2.323 52 Q HA -0.097 4.243 4.340 -0.000 0.000 0.301 52 Q C -1.170 174.843 176.000 0.022 0.000 1.319 52 Q CA 0.950 56.764 55.803 0.018 0.000 0.688 52 Q CB -1.510 27.235 28.738 0.012 0.000 1.005 52 Q HN 0.914 nan 8.270 nan 0.000 0.342 53 D N 0.162 120.583 120.400 0.034 0.000 2.756 53 D HA 0.289 4.929 4.640 -0.000 0.000 0.226 53 D C -0.289 176.055 176.300 0.074 0.000 1.186 53 D CA -0.255 53.773 54.000 0.046 0.000 0.845 53 D CB 1.539 42.361 40.800 0.036 0.000 1.610 53 D HN 0.185 nan 8.370 nan 0.000 0.465 54 S N 1.378 117.125 115.700 0.078 0.000 2.473 54 S HA 0.522 4.992 4.470 -0.000 0.000 0.312 54 S C -0.149 174.526 174.600 0.124 0.000 1.087 54 S CA -0.677 57.579 58.200 0.093 0.000 1.077 54 S CB -0.103 63.136 63.200 0.064 0.000 1.065 54 S HN 0.273 nan 8.310 nan 0.000 0.510 55 L N 3.168 124.490 121.223 0.166 0.000 2.317 55 L HA 0.473 4.813 4.340 -0.000 0.000 0.281 55 L C 0.106 177.113 176.870 0.228 0.000 1.024 55 L CA -0.527 54.424 54.840 0.186 0.000 0.810 55 L CB 1.945 44.105 42.059 0.167 0.000 1.240 55 L HN 0.528 nan 8.230 nan 0.000 0.427 56 T N 2.540 117.217 114.554 0.206 0.000 2.738 56 T HA 0.412 4.762 4.350 -0.000 0.000 0.298 56 T C 0.066 174.931 174.700 0.275 0.000 0.962 56 T CA -0.426 61.816 62.100 0.238 0.000 0.972 56 T CB 0.995 69.975 68.868 0.187 0.000 0.928 56 T HN 0.154 nan 8.240 nan 0.000 0.474 57 V N 3.999 124.101 119.914 0.313 0.000 2.716 57 V HA 0.710 4.830 4.120 -0.000 0.000 0.304 57 V C 0.537 176.792 176.094 0.270 0.000 1.053 57 V CA -0.448 61.997 62.300 0.242 0.000 0.984 57 V CB 1.787 33.763 31.823 0.255 0.000 1.021 57 V HN 1.028 nan 8.190 nan 0.000 0.467 58 T N 2.432 117.080 114.554 0.155 0.000 2.671 58 T HA 0.709 5.059 4.350 -0.000 0.000 0.300 58 T C -0.217 174.556 174.700 0.123 0.000 1.238 58 T CA -0.356 61.840 62.100 0.160 0.000 1.020 58 T CB 1.832 70.710 68.868 0.017 0.000 1.503 58 T HN 0.410 nan 8.240 nan 0.000 0.497 59 I N -0.425 120.224 120.570 0.132 0.000 2.043 59 I HA 0.619 4.789 4.170 -0.000 0.000 0.201 59 I C -0.727 175.479 176.117 0.148 0.000 0.366 59 I CA -0.523 60.849 61.300 0.121 0.000 3.260 59 I CB 0.249 38.327 38.000 0.130 0.000 1.508 59 I HN 1.008 nan 8.210 nan 0.000 0.536 60 A N 1.010 123.939 122.820 0.181 0.000 2.435 60 A HA -0.082 4.238 4.320 -0.000 0.000 0.686 60 A C -0.001 177.722 177.584 0.231 0.000 0.138 60 A CA 0.238 52.375 52.037 0.167 0.000 0.024 60 A CB -1.322 17.735 19.000 0.095 0.000 3.974 60 A HN 0.823 nan 8.150 nan 0.000 0.548 61 S N 0.789 116.608 115.700 0.199 0.000 3.208 61 S HA 0.669 5.139 4.470 -0.000 0.000 0.195 61 S C 0.054 174.713 174.600 0.100 0.000 1.394 61 S CA 0.510 58.867 58.200 0.262 0.000 1.127 61 S CB -0.008 63.335 63.200 0.239 0.000 1.282 61 S HN 2.427 nan 8.310 nan 0.000 0.513 62 S N 0.680 116.272 115.700 -0.181 0.000 2.625 62 S HA 0.379 4.849 4.470 -0.000 0.000 0.268 62 S C -1.616 172.640 174.600 -0.574 0.000 1.075 62 S CA -0.757 57.199 58.200 -0.406 0.000 0.936 62 S CB -0.369 62.743 63.200 -0.146 0.000 1.190 62 S HN 0.463 nan 8.310 nan 0.000 0.474 63 L N 1.980 122.962 121.223 -0.401 0.000 3.443 63 L HA 0.426 4.766 4.340 -0.000 0.000 0.339 63 L C -0.518 176.265 176.870 -0.144 0.000 1.326 63 L CA -0.452 54.216 54.840 -0.286 0.000 0.920 63 L CB 0.346 42.204 42.059 -0.336 0.000 1.364 63 L HN 0.483 nan 8.230 nan 0.000 0.612 77 R N -1.096 119.487 120.500 0.138 0.000 3.698 77 R HA 0.475 4.815 4.340 -0.000 0.000 0.262 77 R C -1.180 175.206 176.300 0.143 0.000 0.894 77 R CA -0.072 56.097 56.100 0.116 0.000 0.755 77 R CB -0.242 30.105 30.300 0.079 0.000 1.752 77 R HN 0.984 nan 8.270 nan 0.000 0.437 78 S N 0.378 116.149 115.700 0.119 0.000 2.575 78 S HA 0.018 4.488 4.470 -0.000 0.000 0.295 78 S C -0.629 174.090 174.600 0.197 0.000 1.267 78 S CA 0.076 58.365 58.200 0.149 0.000 1.074 78 S CB 0.051 63.313 63.200 0.103 0.000 0.829 78 S HN 0.347 nan 8.310 nan 0.000 0.497 79 W N 5.881 127.207 121.300 0.044 0.000 2.170 79 W HA 0.376 5.036 4.660 -0.000 0.000 0.336 79 W C 0.462 176.998 176.519 0.028 0.000 1.283 79 W CA -0.465 56.905 57.345 0.041 0.000 1.224 79 W CB 0.458 29.948 29.460 0.049 0.000 1.132 79 W HN 0.606 nan 8.180 nan 0.000 0.571 80 R N 5.155 125.236 120.500 -0.698 0.000 2.778 80 R HA 0.416 4.756 4.340 -0.000 0.000 0.277 80 R C -1.969 173.515 176.300 -1.361 0.000 0.977 80 R CA -1.697 53.986 56.100 -0.695 0.000 0.950 80 R CB 1.460 31.513 30.300 -0.412 0.000 1.165 80 R HN 0.271 nan 8.270 nan 0.000 0.474 81 P HA 0.052 nan 4.420 nan 0.000 0.317 81 P C -1.865 175.165 177.300 -0.450 0.000 1.316 81 P CA -0.562 62.183 63.100 -0.592 0.000 0.744 81 P CB -0.217 31.377 31.700 -0.177 0.000 1.521 82 P HA -0.222 nan 4.420 nan 0.000 0.197 82 P C 0.996 178.211 177.300 -0.142 0.000 1.076 82 P CA 1.116 64.134 63.100 -0.138 0.000 0.876 82 P CB -0.328 31.338 31.700 -0.056 0.000 0.705 83 Q N -1.614 118.130 119.800 -0.094 0.000 2.152 83 Q HA -0.297 4.043 4.340 -0.000 0.000 0.151 83 Q C 1.208 177.164 176.000 -0.073 0.000 0.711 83 Q CA 1.456 57.211 55.803 -0.080 0.000 1.423 83 Q CB -2.080 26.599 28.738 -0.098 0.000 1.466 83 Q HN 0.359 nan 8.270 nan 0.000 0.901 84 A N 0.355 123.123 122.820 -0.086 0.000 2.258 84 A HA 0.309 4.629 4.320 -0.000 0.000 0.206 84 A C 1.747 179.302 177.584 -0.048 0.000 1.222 84 A CA 1.242 53.236 52.037 -0.072 0.000 0.822 84 A CB -0.813 18.137 19.000 -0.084 0.000 0.804 84 A HN 0.724 nan 8.150 nan 0.000 0.483 85 G N -0.126 108.649 108.800 -0.041 0.000 2.596 85 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.223 85 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.223 85 G C 0.437 175.321 174.900 -0.026 0.000 1.120 85 G CA 1.313 46.396 45.100 -0.028 0.000 0.752 85 G HN 0.566 nan 8.290 nan 0.000 0.596 86 D N -1.432 118.950 120.400 -0.030 0.000 2.363 86 D HA 0.547 5.187 4.640 -0.000 0.000 0.258 86 D C 0.035 176.315 176.300 -0.034 0.000 1.259 86 D CA -0.448 53.536 54.000 -0.028 0.000 0.921 86 D CB 0.693 41.478 40.800 -0.024 0.000 1.201 86 D HN 0.101 nan 8.370 nan 0.000 0.524 87 R N 0.846 121.325 120.500 -0.036 0.000 2.795 87 R HA 0.536 4.876 4.340 -0.000 0.000 0.268 87 R C -0.397 175.880 176.300 -0.038 0.000 1.041 87 R CA -0.818 55.256 56.100 -0.043 0.000 0.927 87 R CB 1.487 31.753 30.300 -0.057 0.000 1.235 87 R HN 0.256 nan 8.270 nan 0.000 0.463 88 S N 0.667 116.342 115.700 -0.042 0.000 2.580 88 S HA 0.255 4.725 4.470 -0.000 0.000 0.261 88 S C -0.406 174.171 174.600 -0.038 0.000 1.366 88 S CA -0.086 58.091 58.200 -0.039 0.000 0.996 88 S CB 0.109 63.281 63.200 -0.047 0.000 0.902 88 S HN 0.390 nan 8.310 nan 0.000 0.566 89 L N -2.060 119.145 121.223 -0.030 0.000 2.572 89 L HA 0.507 4.847 4.340 -0.000 0.000 0.249 89 L C 0.308 177.180 176.870 0.003 0.000 1.114 89 L CA -0.653 54.176 54.840 -0.018 0.000 0.933 89 L CB -0.142 41.912 42.059 -0.009 0.000 1.131 89 L HN 0.584 nan 8.230 nan 0.000 0.507 90 A N 0.150 122.964 122.820 -0.010 0.000 2.276 90 A HA -0.082 4.238 4.320 -0.000 0.000 0.205 90 A C 1.563 179.223 177.584 0.127 0.000 1.234 90 A CA 1.066 53.125 52.037 0.037 0.000 0.797 90 A CB -0.547 18.441 19.000 -0.020 0.000 0.769 90 A HN 0.865 nan 8.150 nan 0.000 0.491 91 D N -0.079 120.377 120.400 0.094 0.000 2.368 91 D HA -0.108 4.532 4.640 -0.000 0.000 0.250 91 D C -0.203 176.207 176.300 0.183 0.000 1.142 91 D CA 0.244 54.324 54.000 0.134 0.000 0.925 91 D CB -0.519 40.319 40.800 0.063 0.000 0.896 91 D HN 0.268 nan 8.370 nan 0.000 0.525 92 D N -0.026 120.484 120.400 0.184 0.000 2.413 92 D HA -0.054 4.586 4.640 -0.000 0.000 0.262 92 D C -0.347 175.798 176.300 -0.258 0.000 1.254 92 D CA 0.501 54.471 54.000 -0.050 0.000 0.942 92 D CB -0.252 40.442 40.800 -0.177 0.000 0.937 92 D HN 0.388 nan 8.370 nan 0.000 0.508 93 Y N -0.809 119.471 120.300 -0.034 0.000 2.944 93 Y HA 0.282 4.832 4.550 -0.000 0.000 0.312 93 Y C 0.962 176.810 175.900 -0.087 0.000 1.417 93 Y CA -1.282 56.784 58.100 -0.057 0.000 1.105 93 Y CB 0.870 39.300 38.460 -0.048 0.000 1.364 93 Y HN -0.267 nan 8.280 nan 0.000 0.540 94 D N -0.442 119.976 120.400 0.030 0.000 2.571 94 D HA 0.113 4.753 4.640 -0.000 0.000 0.239 94 D C -1.310 174.876 176.300 -0.190 0.000 1.267 94 D CA 0.412 54.337 54.000 -0.125 0.000 0.823 94 D CB 0.875 41.533 40.800 -0.237 0.000 1.056 94 D HN 0.490 nan 8.370 nan 0.000 0.494 95 Y N 0.577 120.731 120.300 -0.245 0.000 2.215 95 Y HA 0.178 4.728 4.550 -0.000 0.000 0.314 95 Y C -2.207 173.598 175.900 -0.158 0.000 1.246 95 Y CA -0.722 57.243 58.100 -0.225 0.000 1.321 95 Y CB 0.663 38.899 38.460 -0.373 0.000 1.293 95 Y HN -0.274 nan 8.280 nan 0.000 0.387 96 V N 7.461 127.357 119.914 -0.030 0.000 2.443 96 V HA 0.525 4.645 4.120 -0.000 0.000 0.293 96 V C -0.142 175.917 176.094 -0.059 0.000 1.021 96 V CA -0.424 61.869 62.300 -0.012 0.000 0.848 96 V CB 1.579 33.406 31.823 0.007 0.000 0.998 96 V HN 0.801 nan 8.190 nan 0.000 0.424 97 M N 3.632 123.193 119.600 -0.066 0.000 2.849 97 M HA 0.661 5.141 4.480 -0.000 0.000 0.299 97 M C -1.345 174.967 176.300 0.020 0.000 1.223 97 M CA -0.891 54.337 55.300 -0.121 0.000 0.856 97 M CB 2.211 34.584 32.600 -0.377 0.000 1.680 97 M HN 0.626 nan 8.290 nan 0.000 0.506 98 Y N -0.381 119.896 120.300 -0.039 0.000 2.441 98 Y HA 0.699 5.249 4.550 -0.000 0.000 0.334 98 Y C -0.794 175.335 175.900 0.380 0.000 1.061 98 Y CA -0.829 57.271 58.100 -0.001 0.000 1.032 98 Y CB 1.721 40.019 38.460 -0.270 0.000 1.266 98 Y HN 0.722 nan 8.280 nan 0.000 0.441 99 G N 1.905 110.826 108.800 0.202 0.000 2.731 99 G HA2 0.583 4.543 3.960 -0.000 0.000 0.309 99 G HA3 0.583 4.543 3.960 -0.000 0.000 0.309 99 G C -1.578 173.141 174.900 -0.301 0.000 1.273 99 G CA -0.761 44.247 45.100 -0.153 0.000 0.798 99 G HN 0.550 nan 8.290 nan 0.000 0.509 100 T N -0.090 114.277 114.554 -0.312 0.000 2.906 100 T HA 0.695 5.045 4.350 -0.000 0.000 0.295 100 T C -0.266 174.233 174.700 -0.335 0.000 1.061 100 T CA 0.141 62.101 62.100 -0.233 0.000 1.000 100 T CB 1.741 70.489 68.868 -0.200 0.000 1.103 100 T HN 1.161 nan 8.240 nan 0.000 0.486 101 A N 1.449 123.983 122.820 -0.477 0.000 2.289 101 A HA 0.611 4.931 4.320 -0.000 0.000 0.298 101 A C 0.238 177.750 177.584 -0.119 0.000 1.208 101 A CA -0.562 51.029 52.037 -0.744 0.000 0.845 101 A CB -0.069 18.444 19.000 -0.811 0.000 1.125 101 A HN 1.058 nan 8.150 nan 0.000 0.517 102 Y N 1.360 121.553 120.300 -0.178 0.000 2.539 102 Y HA 0.481 5.031 4.550 -0.000 0.000 0.284 102 Y C 0.706 176.638 175.900 0.052 0.000 1.134 102 Y CA -0.007 58.050 58.100 -0.072 0.000 1.251 102 Y CB 0.282 38.672 38.460 -0.116 0.000 1.260 102 Y HN 0.437 nan 8.280 nan 0.000 0.528 103 K N 0.362 120.693 120.400 -0.115 0.000 2.422 103 K HA 0.385 4.705 4.320 -0.000 0.000 0.251 103 K C -2.182 174.590 176.600 0.286 0.000 0.933 103 K CA -0.971 55.386 56.287 0.117 0.000 0.798 103 K CB 1.525 33.976 32.500 -0.083 0.000 1.238 103 K HN 0.024 nan 8.250 nan 0.000 0.428 104 F N 2.499 122.450 119.950 0.003 0.000 2.371 104 F HA 0.264 4.791 4.527 -0.000 0.000 0.343 104 F C 0.387 176.203 175.800 0.026 0.000 1.150 104 F CA -0.713 57.287 58.000 0.000 0.000 1.220 104 F CB 0.915 39.900 39.000 -0.026 0.000 1.475 104 F HN 0.509 nan 8.300 nan 0.000 0.521 105 E N 1.391 121.676 120.200 0.142 0.000 2.383 105 E HA 0.101 4.451 4.350 -0.000 0.000 0.264 105 E C -0.332 176.298 176.600 0.051 0.000 1.050 105 E CA -0.074 56.400 56.400 0.123 0.000 0.896 105 E CB 0.719 30.545 29.700 0.210 0.000 0.982 105 E HN 0.450 nan 8.360 nan 0.000 0.424 106 E N 2.986 123.215 120.200 0.049 0.000 2.267 106 E HA 0.128 4.478 4.350 -0.000 0.000 0.241 106 E C -0.543 176.068 176.600 0.017 0.000 0.950 106 E CA -0.315 56.101 56.400 0.027 0.000 0.776 106 E CB 1.045 30.765 29.700 0.034 0.000 1.207 106 E HN 0.305 nan 8.360 nan 0.000 0.436 107 V N 2.943 122.858 119.914 0.001 0.000 2.942 107 V HA -0.140 3.980 4.120 -0.000 0.000 0.329 107 V C 0.486 176.583 176.094 0.005 0.000 1.467 107 V CA 0.438 62.739 62.300 0.002 0.000 1.555 107 V CB -2.601 29.213 31.823 -0.015 0.000 1.204 107 V HN 0.822 nan 8.190 nan 0.000 0.439 108 S N -0.584 115.122 115.700 0.011 0.000 3.457 108 S HA -0.334 4.136 4.470 -0.000 0.000 0.661 108 S C 0.721 175.327 174.600 0.010 0.000 2.434 108 S CA 0.960 59.167 58.200 0.012 0.000 2.585 108 S CB -0.507 62.700 63.200 0.012 0.000 0.323 108 S HN 0.987 nan 8.310 nan 0.000 1.673 109 K N 0.055 120.463 120.400 0.012 0.000 3.238 109 K HA -0.334 3.986 4.320 -0.000 0.000 0.187 109 K C -0.082 176.527 176.600 0.014 0.000 0.809 109 K CA 2.299 58.594 56.287 0.013 0.000 0.511 109 K CB -1.803 30.705 32.500 0.014 0.000 0.762 109 K HN 1.308 nan 8.250 nan 0.000 0.754 110 D N 0.271 120.680 120.400 0.014 0.000 2.783 110 D HA 0.170 4.809 4.640 -0.000 0.000 0.306 110 D C -0.527 175.775 176.300 0.003 0.000 1.633 110 D CA -0.166 53.842 54.000 0.014 0.000 0.796 110 D CB -0.384 40.430 40.800 0.023 0.000 1.230 110 D HN 0.249 nan 8.370 nan 0.000 0.441 111 L N 1.406 122.627 121.223 -0.004 0.000 2.277 111 L HA 0.470 4.810 4.340 -0.000 0.000 0.284 111 L C -0.538 176.307 176.870 -0.041 0.000 1.028 111 L CA -0.893 53.934 54.840 -0.022 0.000 0.835 111 L CB 1.417 43.471 42.059 -0.010 0.000 1.215 111 L HN 0.039 nan 8.230 nan 0.000 0.425 112 I N 3.463 123.988 120.570 -0.074 0.000 2.577 112 I HA 0.733 4.903 4.170 -0.000 0.000 0.305 112 I C -0.224 175.796 176.117 -0.161 0.000 0.986 112 I CA -0.077 61.169 61.300 -0.090 0.000 1.189 112 I CB 1.777 39.734 38.000 -0.071 0.000 1.355 112 I HN 0.559 nan 8.210 nan 0.000 0.476 113 A N 6.514 129.215 122.820 -0.199 0.000 2.393 113 A HA 0.764 5.084 4.320 -0.000 0.000 0.306 113 A C -1.309 175.984 177.584 -0.486 0.000 1.050 113 A CA -0.508 51.327 52.037 -0.336 0.000 0.724 113 A CB 1.411 20.208 19.000 -0.338 0.000 1.248 113 A HN 0.818 nan 8.150 nan 0.000 0.424 114 V N -0.571 118.972 119.914 -0.619 0.000 2.715 114 V HA 0.789 4.909 4.120 -0.000 0.000 0.310 114 V C -1.173 174.533 176.094 -0.646 0.000 1.054 114 V CA -0.952 60.892 62.300 -0.760 0.000 0.928 114 V CB 1.037 32.365 31.823 -0.826 0.000 1.007 114 V HN 0.704 nan 8.190 nan 0.000 0.437 115 Y N 2.417 122.389 120.300 -0.548 0.000 2.352 115 Y HA 0.767 5.317 4.550 -0.000 0.000 0.339 115 Y C -0.707 174.811 175.900 -0.637 0.000 0.992 115 Y CA -0.495 57.233 58.100 -0.620 0.000 1.100 115 Y CB 1.943 39.707 38.460 -1.161 0.000 1.192 115 Y HN 0.657 nan 8.280 nan 0.000 0.458 116 Y N 0.641 120.791 120.300 -0.249 0.000 2.462 116 Y HA 0.531 5.081 4.550 -0.000 0.000 0.346 116 Y C -0.214 175.538 175.900 -0.247 0.000 0.976 116 Y CA -1.012 56.938 58.100 -0.249 0.000 1.044 116 Y CB 2.550 40.801 38.460 -0.347 0.000 1.230 116 Y HN 0.470 nan 8.280 nan 0.000 0.455 117 S N 3.106 118.649 115.700 -0.262 0.000 2.519 117 S HA 0.653 5.123 4.470 -0.000 0.000 0.309 117 S C -1.507 172.704 174.600 -0.647 0.000 1.100 117 S CA -0.499 57.505 58.200 -0.327 0.000 1.059 117 S CB 0.107 63.172 63.200 -0.225 0.000 1.008 117 S HN 0.449 nan 8.310 nan 0.000 0.478 118 F N 3.292 123.272 119.950 0.050 0.000 2.319 118 F HA 0.429 4.956 4.527 -0.000 0.000 0.356 118 F C 1.434 177.210 175.800 -0.041 0.000 1.100 118 F CA -0.461 57.537 58.000 -0.003 0.000 1.220 118 F CB 0.836 39.863 39.000 0.045 0.000 1.506 118 F HN 0.905 nan 8.300 nan 0.000 0.512 119 G N 1.214 109.999 108.800 -0.025 0.000 2.390 119 G HA2 0.013 3.973 3.960 -0.000 0.000 0.299 119 G HA3 0.013 3.973 3.960 -0.000 0.000 0.299 119 G C 1.015 175.897 174.900 -0.031 0.000 1.002 119 G CA 0.665 45.738 45.100 -0.046 0.000 0.979 119 G HN 1.410 nan 8.290 nan 0.000 0.513 120 G N -1.323 107.453 108.800 -0.039 0.000 2.905 120 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.199 120 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.199 120 G C 0.490 175.403 174.900 0.022 0.000 1.370 120 G CA -0.189 44.894 45.100 -0.028 0.000 0.966 120 G HN 1.134 nan 8.290 nan 0.000 0.522 121 L N 2.898 124.175 121.223 0.089 0.000 2.500 121 L HA 0.420 4.760 4.340 -0.000 0.000 0.272 121 L C 0.886 177.901 176.870 0.241 0.000 1.149 121 L CA -0.008 54.932 54.840 0.168 0.000 0.897 121 L CB 0.392 42.587 42.059 0.227 0.000 1.178 121 L HN 0.257 nan 8.230 nan 0.000 0.473 122 L N 4.481 125.820 121.223 0.193 0.000 2.440 122 L HA 0.672 5.012 4.340 -0.000 0.000 0.262 122 L C 0.050 177.068 176.870 0.247 0.000 1.072 122 L CA -0.585 54.379 54.840 0.207 0.000 0.798 122 L CB 1.484 43.670 42.059 0.211 0.000 1.307 122 L HN 0.620 nan 8.230 nan 0.000 0.475 123 M N 1.238 120.968 119.600 0.217 0.000 2.449 123 M HA 0.351 4.831 4.480 -0.000 0.000 0.291 123 M C -2.122 174.186 176.300 0.014 0.000 1.148 123 M CA -0.483 54.903 55.300 0.143 0.000 0.925 123 M CB 2.525 35.271 32.600 0.243 0.000 1.767 123 M HN 0.678 nan 8.290 nan 0.000 0.503 124 R N 3.218 123.650 120.500 -0.113 0.000 2.686 124 R HA 0.820 5.160 4.340 -0.000 0.000 0.283 124 R C -2.263 173.853 176.300 -0.306 0.000 0.978 124 R CA -0.583 55.317 56.100 -0.334 0.000 0.897 124 R CB 2.273 32.348 30.300 -0.376 0.000 1.192 124 R HN 0.729 nan 8.270 nan 0.000 0.457 125 L N 1.563 122.556 121.223 -0.383 0.000 2.309 125 L HA 0.605 4.945 4.340 -0.000 0.000 0.261 125 L C -0.966 175.735 176.870 -0.281 0.000 1.021 125 L CA -0.305 54.347 54.840 -0.313 0.000 0.823 125 L CB 2.235 44.047 42.059 -0.412 0.000 1.366 125 L HN 0.734 nan 8.230 nan 0.000 0.423 126 E N 0.291 120.390 120.200 -0.167 0.000 2.449 126 E HA 0.700 5.050 4.350 -0.000 0.000 0.278 126 E C -0.812 175.739 176.600 -0.081 0.000 0.992 126 E CA -0.218 56.103 56.400 -0.130 0.000 0.807 126 E CB 2.367 32.024 29.700 -0.071 0.000 1.350 126 E HN 0.825 nan 8.360 nan 0.000 0.462 127 G N 1.315 110.054 108.800 -0.102 0.000 2.055 127 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.160 127 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.160 127 G C -0.747 174.005 174.900 -0.246 0.000 1.087 127 G CA -0.084 44.956 45.100 -0.100 0.000 1.269 127 G HN 0.652 nan 8.290 nan 0.000 0.461 128 N N -1.006 117.285 118.700 -0.683 0.000 4.066 128 N HA 0.004 4.744 4.740 -0.000 0.000 0.113 128 N C -0.216 175.118 175.510 -0.295 0.000 0.877 128 N CA 0.719 53.523 53.050 -0.410 0.000 2.844 128 N CB -0.802 37.619 38.487 -0.110 0.000 1.388 128 N HN 0.995 nan 8.380 nan 0.000 0.801 129 Y N -1.262 119.094 120.300 0.093 0.000 2.648 129 Y HA 0.440 4.990 4.550 -0.000 0.000 0.270 129 Y C 0.761 176.725 175.900 0.107 0.000 1.043 129 Y CA -0.544 57.607 58.100 0.086 0.000 1.238 129 Y CB -0.024 38.481 38.460 0.074 0.000 1.385 129 Y HN -0.033 nan 8.280 nan 0.000 0.569 130 R N 1.984 122.517 120.500 0.056 0.000 3.732 130 R HA 0.212 4.552 4.340 -0.000 0.000 0.258 130 R C 0.618 176.980 176.300 0.102 0.000 1.661 130 R CA -0.098 56.088 56.100 0.142 0.000 1.424 130 R CB -0.977 29.413 30.300 0.150 0.000 1.308 130 R HN 0.359 nan 8.270 nan 0.000 0.634 131 N N 0.127 118.882 118.700 0.092 0.000 2.223 131 N HA -0.125 4.615 4.740 -0.000 0.000 0.185 131 N C 0.614 176.178 175.510 0.090 0.000 1.016 131 N CA 1.117 54.215 53.050 0.081 0.000 0.863 131 N CB 0.296 38.827 38.487 0.074 0.000 0.983 131 N HN 0.323 nan 8.380 nan 0.000 0.429 132 L N -0.155 121.128 121.223 0.099 0.000 3.267 132 L HA 0.270 4.610 4.340 -0.000 0.000 0.289 132 L C 0.763 177.698 176.870 0.109 0.000 1.260 132 L CA -0.135 54.759 54.840 0.091 0.000 1.034 132 L CB 0.288 42.392 42.059 0.075 0.000 1.413 132 L HN -0.029 nan 8.230 nan 0.000 0.594 133 N N -0.323 118.459 118.700 0.135 0.000 3.039 133 N HA 0.089 4.829 4.740 -0.000 0.000 0.231 133 N C 0.553 176.175 175.510 0.188 0.000 1.053 133 N CA 0.036 53.182 53.050 0.160 0.000 1.191 133 N CB 0.283 38.883 38.487 0.190 0.000 1.597 133 N HN 0.085 nan 8.380 nan 0.000 0.585 134 N N 2.937 121.760 118.700 0.206 0.000 2.657 134 N HA 0.013 4.753 4.740 -0.000 0.000 0.308 134 N C -0.251 175.468 175.510 0.349 0.000 1.212 134 N CA 0.212 53.413 53.050 0.252 0.000 1.157 134 N CB -0.732 37.856 38.487 0.168 0.000 1.462 134 N HN 0.290 nan 8.380 nan 0.000 0.509 135 L N 1.655 123.043 121.223 0.275 0.000 2.499 135 L HA -0.070 4.270 4.340 -0.000 0.000 0.281 135 L C 1.437 178.451 176.870 0.239 0.000 1.234 135 L CA 0.114 55.075 54.840 0.202 0.000 0.839 135 L CB 0.621 42.765 42.059 0.141 0.000 1.104 135 L HN 0.184 nan 8.230 nan 0.000 0.500 136 K N 0.756 121.108 120.400 -0.079 0.000 2.525 136 K HA -0.027 4.293 4.320 -0.000 0.000 0.192 136 K C 0.188 176.723 176.600 -0.108 0.000 1.029 136 K CA 0.075 56.135 56.287 -0.379 0.000 1.029 136 K CB -0.212 31.770 32.500 -0.864 0.000 0.814 136 K HN 0.509 nan 8.250 nan 0.000 0.503 137 Q N 0.795 120.600 119.800 0.009 0.000 2.479 137 Q HA -0.045 4.295 4.340 -0.000 0.000 0.267 137 Q C 0.783 176.817 176.000 0.058 0.000 1.071 137 Q CA 0.075 55.901 55.803 0.039 0.000 0.935 137 Q CB 0.613 29.404 28.738 0.089 0.000 1.295 137 Q HN 0.074 nan 8.270 nan 0.000 0.476 138 E N 2.041 122.265 120.200 0.040 0.000 2.110 138 E HA -0.194 4.156 4.350 -0.000 0.000 0.193 138 E C -0.049 176.605 176.600 0.090 0.000 0.988 138 E CA 0.439 56.844 56.400 0.008 0.000 0.804 138 E CB 0.049 29.741 29.700 -0.013 0.000 0.745 138 E HN 0.617 nan 8.360 nan 0.000 0.458 139 N N 0.412 119.238 118.700 0.210 0.000 2.239 139 N HA 0.019 4.759 4.740 -0.000 0.000 0.225 139 N C -0.488 175.280 175.510 0.430 0.000 1.283 139 N CA 1.668 54.953 53.050 0.391 0.000 0.868 139 N CB 0.505 39.205 38.487 0.354 0.000 1.098 139 N HN 0.288 nan 8.380 nan 0.000 0.436 140 A N 1.394 124.548 122.820 0.557 0.000 0.602 140 A HA 0.098 4.418 4.320 -0.000 0.000 0.182 140 A C -1.818 176.081 177.584 0.524 0.000 0.687 140 A CA -0.699 51.660 52.037 0.537 0.000 0.539 140 A CB -1.437 17.958 19.000 0.658 0.000 0.497 140 A HN 0.436 nan 8.150 nan 0.000 0.360 141 Y N 1.384 121.862 120.300 0.296 0.000 2.320 141 Y HA 0.639 5.189 4.550 -0.000 0.000 0.334 141 Y C 0.401 176.333 175.900 0.054 0.000 1.055 141 Y CA -0.829 57.385 58.100 0.190 0.000 1.143 141 Y CB 1.475 39.948 38.460 0.022 0.000 1.193 141 Y HN 0.730 nan 8.280 nan 0.000 0.477 142 L N 4.714 125.973 121.223 0.060 0.000 2.325 142 L HA 0.707 5.047 4.340 -0.000 0.000 0.279 142 L C -1.412 175.362 176.870 -0.160 0.000 1.054 142 L CA -0.578 54.191 54.840 -0.117 0.000 0.804 142 L CB 0.878 42.719 42.059 -0.363 0.000 1.200 142 L HN 0.497 nan 8.230 nan 0.000 0.436 143 L N 5.491 126.553 121.223 -0.270 0.000 2.393 143 L HA 0.681 5.021 4.340 -0.000 0.000 0.260 143 L C -1.013 175.643 176.870 -0.358 0.000 1.002 143 L CA -0.317 54.223 54.840 -0.500 0.000 0.818 143 L CB 1.972 43.281 42.059 -1.251 0.000 1.369 143 L HN 0.399 nan 8.230 nan 0.000 0.412 144 I N 1.489 121.976 120.570 -0.140 0.000 2.610 144 I HA 0.596 4.766 4.170 -0.000 0.000 0.289 144 I C -0.851 175.383 176.117 0.195 0.000 1.163 144 I CA -0.651 60.692 61.300 0.072 0.000 1.044 144 I CB 2.097 40.049 38.000 -0.080 0.000 1.251 144 I HN 0.695 nan 8.210 nan 0.000 0.424 145 R N 4.623 125.281 120.500 0.264 0.000 2.807 145 R HA 0.960 5.300 4.340 -0.000 0.000 0.276 145 R C -0.464 175.876 176.300 0.067 0.000 0.979 145 R CA -0.943 55.203 56.100 0.077 0.000 0.928 145 R CB 2.588 32.840 30.300 -0.081 0.000 1.191 145 R HN 0.709 nan 8.270 nan 0.000 0.471 146 R N 0.000 120.527 120.500 0.045 0.000 2.786 146 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 146 R CA 0.000 56.156 56.100 0.094 0.000 0.921 146 R CB 0.000 30.350 30.300 0.083 0.000 0.687 146 R HN 0.000 nan 8.270 nan 0.000 0.535