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 3bk6_1_C DATA FIRST_RESID 55 DATA SEQUENCE MIFEKAVIVD LRTQVLDVPV QETITKDNVP VRVNAVVYFR VVDPVKAVTQ DATA SEQUENCE VKNYIMATSQ ISQTTLRSVI GQAHLDELLS ERDKLNMQLQ RIIDEATDPW DATA SEQUENCE GIKVTAVEIK DVELPAGMQK AMARQAEAER ERRARITLAE AERQAAEKLR DATA SEQUENCE EAAEIISEHP 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 55 M HA 0.000 nan 4.480 nan 0.000 0.227 55 M C 0.000 176.222 176.300 -0.130 0.000 1.140 55 M CA 0.000 55.201 55.300 -0.165 0.000 0.988 55 M CB 0.000 32.404 32.600 -0.327 0.000 1.302 56 I N 1.805 122.226 120.570 -0.248 0.000 2.436 56 I HA 0.539 4.706 4.170 -0.004 0.000 0.289 56 I C -1.210 174.808 176.117 -0.164 0.000 1.010 56 I CA -0.326 60.919 61.300 -0.093 0.000 1.098 56 I CB 1.727 39.701 38.000 -0.044 0.000 1.266 56 I HN 0.462 nan 8.210 nan 0.000 0.434 57 F N 3.504 123.455 119.950 0.002 0.000 2.631 57 F HA 0.612 5.136 4.527 -0.004 0.000 0.350 57 F C 0.110 175.913 175.800 0.005 0.000 1.080 57 F CA -0.569 57.433 58.000 0.004 0.000 1.026 57 F CB 1.466 40.469 39.000 0.005 0.000 1.347 57 F HN 0.304 nan 8.300 nan 0.000 0.501 58 E N 0.072 120.423 120.200 0.251 0.000 2.366 58 E HA 0.269 4.616 4.350 -0.004 0.000 0.278 58 E C -1.474 175.196 176.600 0.117 0.000 0.923 58 E CA -1.065 55.415 56.400 0.134 0.000 0.761 58 E CB 2.509 32.263 29.700 0.090 0.000 1.231 58 E HN 0.336 nan 8.360 nan 0.000 0.443 59 K N 0.848 121.296 120.400 0.080 0.000 2.414 59 K HA 0.363 4.681 4.320 -0.004 0.000 0.272 59 K C -0.715 175.938 176.600 0.089 0.000 0.993 59 K CA 0.091 56.421 56.287 0.072 0.000 0.964 59 K CB 0.707 33.244 32.500 0.061 0.000 0.925 59 K HN 0.454 nan 8.250 nan 0.000 0.487 60 A N 2.305 125.176 122.820 0.085 0.000 2.295 60 A HA 0.406 4.724 4.320 -0.004 0.000 0.318 60 A C -0.841 176.804 177.584 0.101 0.000 1.134 60 A CA -0.768 51.321 52.037 0.086 0.000 0.827 60 A CB 1.094 20.136 19.000 0.070 0.000 1.136 60 A HN 0.466 nan 8.150 nan 0.000 0.493 61 V N 4.692 124.667 119.914 0.102 0.000 2.320 61 V HA 0.247 4.364 4.120 -0.004 0.000 0.265 61 V C 0.305 176.425 176.094 0.045 0.000 1.048 61 V CA -0.393 61.970 62.300 0.105 0.000 0.865 61 V CB -0.098 31.779 31.823 0.091 0.000 1.043 61 V HN 0.726 nan 8.190 nan 0.000 0.474 62 I N 4.146 124.743 120.570 0.045 0.000 3.062 62 I HA 0.609 4.777 4.170 -0.004 0.000 0.316 62 I C 0.225 176.343 176.117 0.002 0.000 1.041 62 I CA -0.858 60.454 61.300 0.020 0.000 1.069 62 I CB 1.659 39.673 38.000 0.024 0.000 1.300 62 I HN 0.219 nan 8.210 nan 0.000 0.518 63 V N 2.762 122.675 119.914 -0.002 0.000 2.655 63 V HA 0.105 4.223 4.120 -0.004 0.000 0.300 63 V C 0.108 176.197 176.094 -0.008 0.000 1.044 63 V CA -0.164 62.132 62.300 -0.007 0.000 1.095 63 V CB -0.415 31.405 31.823 -0.005 0.000 0.952 63 V HN 0.623 nan 8.190 nan 0.000 0.485 64 D N 3.490 123.880 120.400 -0.017 0.000 2.280 64 D HA 0.290 4.928 4.640 -0.004 0.000 0.243 64 D C 0.532 176.814 176.300 -0.030 0.000 1.129 64 D CA -0.423 53.557 54.000 -0.033 0.000 0.848 64 D CB 2.139 42.895 40.800 -0.074 0.000 1.107 64 D HN 0.283 nan 8.370 nan 0.000 0.471 65 L N 2.325 123.533 121.223 -0.026 0.000 2.270 65 L HA 0.071 4.408 4.340 -0.004 0.000 0.210 65 L C 1.151 178.007 176.870 -0.024 0.000 1.104 65 L CA 1.305 56.134 54.840 -0.020 0.000 0.804 65 L CB -0.131 41.920 42.059 -0.014 0.000 0.937 65 L HN 0.178 nan 8.230 nan 0.000 0.450 66 R N -2.182 118.296 120.500 -0.037 0.000 2.930 66 R HA 0.467 4.805 4.340 -0.004 0.000 0.257 66 R C -0.442 175.818 176.300 -0.066 0.000 1.107 66 R CA -0.695 55.383 56.100 -0.037 0.000 0.999 66 R CB 1.339 31.621 30.300 -0.031 0.000 1.209 66 R HN -0.207 nan 8.270 nan 0.000 0.486 67 T N 2.668 117.192 114.554 -0.050 0.000 2.737 67 T HA 0.093 4.441 4.350 -0.004 0.000 0.296 67 T C -0.063 174.542 174.700 -0.158 0.000 0.922 67 T CA -0.188 61.866 62.100 -0.077 0.000 1.079 67 T CB 0.548 69.437 68.868 0.035 0.000 0.892 67 T HN 0.281 nan 8.240 nan 0.000 0.514 68 Q N 1.779 121.342 119.800 -0.396 0.000 2.421 68 Q HA 0.342 4.680 4.340 -0.004 0.000 0.255 68 Q C -0.259 175.541 176.000 -0.334 0.000 1.013 68 Q CA -0.303 55.194 55.803 -0.509 0.000 0.895 68 Q CB 0.753 28.878 28.738 -1.022 0.000 1.271 68 Q HN 0.369 nan 8.270 nan 0.000 0.460 69 V N 2.240 122.078 119.914 -0.127 0.000 2.715 69 V HA 0.490 4.608 4.120 -0.004 0.000 0.310 69 V C -0.895 175.247 176.094 0.080 0.000 1.054 69 V CA -0.825 61.407 62.300 -0.114 0.000 0.928 69 V CB 1.828 33.538 31.823 -0.190 0.000 1.007 69 V HN 0.561 nan 8.190 nan 0.000 0.437 70 L N 3.187 124.428 121.223 0.030 0.000 2.555 70 L HA 0.569 4.906 4.340 -0.004 0.000 0.264 70 L C -0.780 176.071 176.870 -0.033 0.000 0.972 70 L CA -0.203 54.666 54.840 0.049 0.000 0.876 70 L CB 1.718 43.821 42.059 0.073 0.000 1.216 70 L HN 0.569 nan 8.230 nan 0.000 0.415 71 D N 4.240 124.619 120.400 -0.035 0.000 2.417 71 D HA 0.141 4.779 4.640 -0.004 0.000 0.250 71 D C -0.137 176.146 176.300 -0.027 0.000 1.166 71 D CA 0.203 54.183 54.000 -0.034 0.000 0.881 71 D CB 1.971 42.755 40.800 -0.026 0.000 1.164 71 D HN 0.356 nan 8.370 nan 0.000 0.467 72 V N 5.577 125.480 119.914 -0.019 0.000 2.405 72 V HA 0.104 4.222 4.120 -0.004 0.000 0.264 72 V C -1.851 174.237 176.094 -0.009 0.000 1.048 72 V CA -1.488 60.805 62.300 -0.013 0.000 0.966 72 V CB 0.475 32.299 31.823 0.001 0.000 1.015 72 V HN 0.361 nan 8.190 nan 0.000 0.477 73 P HA -0.068 nan 4.420 nan 0.000 0.263 73 P C 0.048 177.345 177.300 -0.005 0.000 1.162 73 P CA 0.219 63.312 63.100 -0.012 0.000 0.758 73 P CB 0.180 31.870 31.700 -0.016 0.000 0.773 74 V N 4.558 124.470 119.914 -0.003 0.000 2.644 74 V HA -0.098 4.020 4.120 -0.004 0.000 0.305 74 V C 0.897 176.990 176.094 -0.000 0.000 1.053 74 V CA 0.633 62.933 62.300 0.000 0.000 1.186 74 V CB -0.396 31.427 31.823 0.000 0.000 0.895 74 V HN 0.463 nan 8.190 nan 0.000 0.490 75 Q N 3.773 123.575 119.800 0.002 0.000 2.293 75 Q HA 0.445 4.783 4.340 -0.004 0.000 0.261 75 Q C -0.207 175.794 176.000 0.002 0.000 0.960 75 Q CA -0.330 55.474 55.803 0.002 0.000 0.882 75 Q CB 2.298 31.038 28.738 0.003 0.000 1.275 75 Q HN 0.900 nan 8.270 nan 0.000 0.445 76 E N 1.418 121.618 120.200 0.001 0.000 2.183 76 E HA 0.618 4.966 4.350 -0.004 0.000 0.271 76 E C -1.080 175.520 176.600 0.000 0.000 0.919 76 E CA -0.276 56.125 56.400 0.001 0.000 0.781 76 E CB 1.620 31.321 29.700 0.001 0.000 1.140 76 E HN 0.562 nan 8.360 nan 0.000 0.402 77 T N 2.655 117.209 114.554 0.000 0.000 2.686 77 T HA 0.334 4.682 4.350 -0.004 0.000 0.308 77 T C -1.680 173.018 174.700 -0.003 0.000 1.667 77 T CA -0.629 61.470 62.100 -0.002 0.000 0.987 77 T CB 0.612 69.478 68.868 -0.003 0.000 1.652 77 T HN 0.433 nan 8.240 nan 0.000 0.496 78 I N 3.035 123.601 120.570 -0.006 0.000 2.359 78 I HA 0.398 4.566 4.170 -0.004 0.000 0.294 78 I C 1.208 177.315 176.117 -0.015 0.000 0.987 78 I CA -0.403 60.893 61.300 -0.008 0.000 1.225 78 I CB 2.036 40.031 38.000 -0.007 0.000 1.366 78 I HN 0.834 nan 8.210 nan 0.000 0.466 79 T N 1.936 116.482 114.554 -0.014 0.000 2.766 79 T HA 0.140 4.488 4.350 -0.004 0.000 0.295 79 T C 1.126 175.790 174.700 -0.061 0.000 1.024 79 T CA -0.426 61.657 62.100 -0.029 0.000 1.018 79 T CB 0.986 69.851 68.868 -0.006 0.000 1.002 79 T HN 0.673 nan 8.240 nan 0.000 0.532 80 K N 0.254 120.575 120.400 -0.131 0.000 1.978 80 K HA -0.248 4.070 4.320 -0.004 0.000 0.214 80 K C 1.859 178.377 176.600 -0.138 0.000 1.049 80 K CA 1.983 58.148 56.287 -0.204 0.000 0.939 80 K CB -0.587 31.648 32.500 -0.441 0.000 0.721 80 K HN 0.742 nan 8.250 nan 0.000 0.441 81 D N 0.534 120.864 120.400 -0.117 0.000 4.671 81 D HA -0.292 4.345 4.640 -0.004 0.000 0.191 81 D C 0.397 176.724 176.300 0.046 0.000 1.436 81 D CA 1.734 55.785 54.000 0.084 0.000 0.914 81 D CB -0.130 40.748 40.800 0.130 0.000 0.849 81 D HN 0.401 nan 8.370 nan 0.000 0.591 82 N N -2.292 116.414 118.700 0.009 0.000 3.002 82 N HA -0.168 4.570 4.740 -0.004 0.000 0.229 82 N C -0.857 174.659 175.510 0.012 0.000 0.927 82 N CA 0.800 53.855 53.050 0.008 0.000 0.980 82 N CB -1.076 37.419 38.487 0.014 0.000 1.077 82 N HN 0.088 nan 8.380 nan 0.000 0.572 83 V N 1.284 121.208 119.914 0.016 0.000 2.498 83 V HA 0.394 4.511 4.120 -0.004 0.000 0.279 83 V C -1.860 174.240 176.094 0.009 0.000 1.048 83 V CA -1.252 61.057 62.300 0.015 0.000 0.967 83 V CB 1.097 32.933 31.823 0.021 0.000 0.988 83 V HN -0.067 nan 8.190 nan 0.000 0.473 84 P HA 0.292 nan 4.420 nan 0.000 0.268 84 P C -0.709 176.595 177.300 0.006 0.000 1.205 84 P CA 0.042 63.145 63.100 0.005 0.000 0.771 84 P CB 0.871 32.574 31.700 0.005 0.000 0.858 85 V N 4.409 124.326 119.914 0.005 0.000 2.817 85 V HA 0.316 4.433 4.120 -0.004 0.000 0.303 85 V C -0.300 175.797 176.094 0.006 0.000 1.151 85 V CA -0.660 61.644 62.300 0.007 0.000 0.929 85 V CB 2.529 34.357 31.823 0.008 0.000 1.030 85 V HN 0.426 nan 8.190 nan 0.000 0.427 86 R N 3.156 123.661 120.500 0.007 0.000 2.295 86 R HA 0.826 5.164 4.340 -0.004 0.000 0.324 86 R C -1.430 174.875 176.300 0.009 0.000 0.968 86 R CA -0.489 55.615 56.100 0.006 0.000 0.837 86 R CB 2.047 32.351 30.300 0.006 0.000 1.133 86 R HN 0.452 nan 8.270 nan 0.000 0.450 87 V N 3.641 123.560 119.914 0.009 0.000 2.888 87 V HA 0.375 4.493 4.120 -0.004 0.000 0.309 87 V C -0.881 175.220 176.094 0.012 0.000 1.114 87 V CA -1.012 61.296 62.300 0.012 0.000 0.940 87 V CB 2.209 34.040 31.823 0.014 0.000 1.021 87 V HN 0.924 nan 8.190 nan 0.000 0.426 88 N N 2.617 121.327 118.700 0.016 0.000 2.525 88 N HA 0.916 5.653 4.740 -0.004 0.000 0.270 88 N C -1.041 174.484 175.510 0.024 0.000 1.321 88 N CA -0.360 52.699 53.050 0.016 0.000 0.797 88 N CB 2.445 40.938 38.487 0.010 0.000 1.529 88 N HN 0.939 nan 8.380 nan 0.000 0.491 89 A N -0.317 122.518 122.820 0.025 0.000 2.594 89 A HA 0.697 5.015 4.320 -0.004 0.000 0.291 89 A C -1.495 176.110 177.584 0.035 0.000 1.105 89 A CA -0.670 51.392 52.037 0.042 0.000 0.694 89 A CB 1.241 20.270 19.000 0.050 0.000 1.291 89 A HN 0.563 nan 8.150 nan 0.000 0.410 90 V N 0.630 120.580 119.914 0.060 0.000 2.398 90 V HA 0.529 4.647 4.120 -0.004 0.000 0.286 90 V C -0.106 176.011 176.094 0.039 0.000 1.026 90 V CA -0.720 61.574 62.300 -0.010 0.000 0.868 90 V CB 1.189 32.964 31.823 -0.081 0.000 0.982 90 V HN 0.607 nan 8.190 nan 0.000 0.443 91 V N 5.328 125.233 119.914 -0.015 0.000 2.407 91 V HA 0.394 4.512 4.120 -0.004 0.000 0.278 91 V C -0.735 175.416 176.094 0.095 0.000 1.037 91 V CA -0.415 61.949 62.300 0.106 0.000 0.900 91 V CB 0.967 32.833 31.823 0.071 0.000 0.983 91 V HN 0.733 nan 8.190 nan 0.000 0.459 92 Y N 6.299 126.717 120.300 0.197 0.000 2.330 92 Y HA 0.727 5.276 4.550 -0.002 0.000 0.336 92 Y C -0.036 176.046 175.900 0.304 0.000 1.036 92 Y CA -1.109 57.119 58.100 0.214 0.000 1.125 92 Y CB 1.306 39.826 38.460 0.101 0.000 1.194 92 Y HN 0.663 nan 8.280 nan 0.000 0.469 93 F N -0.152 119.902 119.950 0.174 0.000 2.745 93 F HA 0.901 5.425 4.527 -0.004 0.000 0.316 93 F C -1.648 174.219 175.800 0.111 0.000 1.155 93 F CA -1.592 56.488 58.000 0.134 0.000 0.937 93 F CB 1.885 40.965 39.000 0.132 0.000 1.361 93 F HN 0.286 nan 8.300 nan 0.000 0.472 94 R N 1.334 121.905 120.500 0.118 0.000 2.584 94 R HA 0.597 4.934 4.340 -0.004 0.000 0.276 94 R C -1.881 174.507 176.300 0.148 0.000 1.046 94 R CA -1.051 55.038 56.100 -0.019 0.000 0.906 94 R CB 2.556 32.850 30.300 -0.009 0.000 1.215 94 R HN 0.641 nan 8.270 nan 0.000 0.449 95 V N 3.381 123.352 119.914 0.096 0.000 2.555 95 V HA 0.059 4.176 4.120 -0.004 0.000 0.286 95 V C 0.609 176.712 176.094 0.014 0.000 1.044 95 V CA 0.249 62.576 62.300 0.046 0.000 1.026 95 V CB 1.514 33.299 31.823 -0.063 0.000 0.981 95 V HN 0.682 nan 8.190 nan 0.000 0.480 96 V N 2.296 122.218 119.914 0.012 0.000 3.359 96 V HA 0.229 4.346 4.120 -0.004 0.000 0.245 96 V C 0.407 176.499 176.094 -0.003 0.000 1.247 96 V CA 0.543 62.848 62.300 0.009 0.000 1.145 96 V CB 0.735 32.571 31.823 0.022 0.000 0.906 96 V HN 0.936 nan 8.190 nan 0.000 0.464 97 D N -0.053 120.341 120.400 -0.010 0.000 2.438 97 D HA 0.269 4.907 4.640 -0.004 0.000 0.257 97 D C -2.100 174.183 176.300 -0.029 0.000 1.148 97 D CA -1.744 52.250 54.000 -0.010 0.000 0.902 97 D CB 2.141 42.942 40.800 0.001 0.000 1.062 97 D HN 0.094 nan 8.370 nan 0.000 0.518 98 P HA -0.122 nan 4.420 nan 0.000 0.218 98 P C 1.677 178.961 177.300 -0.027 0.000 1.148 98 P CA 0.460 63.529 63.100 -0.052 0.000 0.822 98 P CB 0.554 32.237 31.700 -0.029 0.000 0.784 99 V N 0.217 120.127 119.914 -0.007 0.000 2.295 99 V HA -0.264 3.854 4.120 -0.004 0.000 0.246 99 V C 2.363 178.466 176.094 0.016 0.000 1.049 99 V CA 1.884 64.188 62.300 0.007 0.000 1.024 99 V CB -1.058 30.771 31.823 0.010 0.000 0.648 99 V HN 0.107 nan 8.190 nan 0.000 0.447 100 K N 0.071 120.483 120.400 0.019 0.000 2.063 100 K HA -0.186 4.131 4.320 -0.004 0.000 0.208 100 K C 2.249 178.889 176.600 0.066 0.000 1.048 100 K CA 1.648 57.964 56.287 0.048 0.000 0.928 100 K CB -0.452 32.078 32.500 0.051 0.000 0.713 100 K HN 0.490 nan 8.250 nan 0.000 0.442 101 A N 0.346 123.172 122.820 0.010 0.000 1.969 101 A HA -0.091 4.227 4.320 -0.004 0.000 0.218 101 A C 2.143 179.732 177.584 0.008 0.000 1.169 101 A CA 1.301 53.312 52.037 -0.043 0.000 0.635 101 A CB -0.257 18.561 19.000 -0.303 0.000 0.810 101 A HN 0.109 nan 8.150 nan 0.000 0.445 102 V N -1.098 118.825 119.914 0.016 0.000 2.951 102 V HA -0.072 4.046 4.120 -0.004 0.000 0.255 102 V C 2.296 178.415 176.094 0.042 0.000 1.088 102 V CA 2.076 64.405 62.300 0.049 0.000 1.109 102 V CB -0.423 31.424 31.823 0.040 0.000 0.724 102 V HN 0.554 nan 8.190 nan 0.000 0.471 103 T N -1.286 113.293 114.554 0.042 0.000 3.042 103 T HA 0.009 4.356 4.350 -0.004 0.000 0.245 103 T C 1.708 176.439 174.700 0.052 0.000 1.029 103 T CA 0.422 62.546 62.100 0.041 0.000 1.120 103 T CB 0.094 68.986 68.868 0.040 0.000 0.917 103 T HN 0.302 nan 8.240 nan 0.000 0.467 104 Q N 0.291 120.142 119.800 0.085 0.000 2.392 104 Q HA 0.368 4.706 4.340 -0.004 0.000 0.203 104 Q C -0.052 175.992 176.000 0.072 0.000 0.917 104 Q CA 0.196 56.077 55.803 0.129 0.000 0.939 104 Q CB 0.792 29.689 28.738 0.265 0.000 1.063 104 Q HN 0.267 nan 8.270 nan 0.000 0.516 105 V N 0.322 120.213 119.914 -0.039 0.000 2.891 105 V HA 0.170 4.287 4.120 -0.004 0.000 0.304 105 V C 0.257 176.267 176.094 -0.140 0.000 1.171 105 V CA -0.542 61.629 62.300 -0.214 0.000 0.943 105 V CB 2.413 33.845 31.823 -0.651 0.000 1.037 105 V HN -0.030 nan 8.190 nan 0.000 0.427 106 K N 2.423 122.740 120.400 -0.139 0.000 2.001 106 K HA 0.017 4.335 4.320 -0.004 0.000 0.208 106 K C 0.660 177.207 176.600 -0.089 0.000 1.048 106 K CA 1.211 57.447 56.287 -0.085 0.000 0.932 106 K CB 0.051 32.506 32.500 -0.075 0.000 0.715 106 K HN 0.527 nan 8.250 nan 0.000 0.437 107 N N 0.044 118.654 118.700 -0.151 0.000 2.531 107 N HA 0.015 4.753 4.740 -0.004 0.000 0.268 107 N C 0.265 175.620 175.510 -0.259 0.000 1.023 107 N CA -0.512 52.437 53.050 -0.169 0.000 0.896 107 N CB 0.803 39.186 38.487 -0.174 0.000 1.233 107 N HN 0.108 nan 8.380 nan 0.000 0.512 108 Y N 3.651 123.807 120.300 -0.239 0.000 2.274 108 Y HA -0.006 4.543 4.550 -0.001 0.000 0.290 108 Y C 1.370 177.127 175.900 -0.239 0.000 1.145 108 Y CA 0.799 58.725 58.100 -0.290 0.000 1.203 108 Y CB -0.158 38.235 38.460 -0.112 0.000 0.984 108 Y HN 0.345 nan 8.280 nan 0.000 0.533 109 I N 0.541 120.617 120.570 -0.825 0.000 2.202 109 I HA -0.256 3.911 4.170 -0.004 0.000 0.242 109 I C 2.406 178.319 176.117 -0.340 0.000 1.091 109 I CA 1.604 62.558 61.300 -0.577 0.000 1.368 109 I CB -0.963 36.713 38.000 -0.541 0.000 1.058 109 I HN 0.401 nan 8.210 nan 0.000 0.410 110 M N 0.623 120.040 119.600 -0.304 0.000 2.082 110 M HA -0.219 4.258 4.480 -0.004 0.000 0.258 110 M C 2.372 178.536 176.300 -0.227 0.000 1.069 110 M CA 2.486 57.652 55.300 -0.224 0.000 1.102 110 M CB -0.347 32.136 32.600 -0.196 0.000 1.336 110 M HN 0.269 nan 8.290 nan 0.000 0.404 111 A N -1.008 121.606 122.820 -0.343 0.000 1.873 111 A HA -0.160 4.158 4.320 -0.004 0.000 0.215 111 A C 2.131 179.617 177.584 -0.164 0.000 1.186 111 A CA 2.206 53.975 52.037 -0.447 0.000 0.616 111 A CB -1.327 16.974 19.000 -1.166 0.000 0.823 111 A HN 0.526 nan 8.150 nan 0.000 0.442 112 T N -0.250 114.250 114.554 -0.089 0.000 2.665 112 T HA -0.199 4.148 4.350 -0.004 0.000 0.268 112 T C 2.224 176.908 174.700 -0.026 0.000 1.035 112 T CA 1.816 63.942 62.100 0.044 0.000 1.151 112 T CB -0.536 68.256 68.868 -0.127 0.000 0.862 112 T HN 0.461 nan 8.240 nan 0.000 0.438 113 S N 0.478 116.121 115.700 -0.096 0.000 2.365 113 S HA -0.233 4.235 4.470 -0.004 0.000 0.225 113 S C 2.249 176.833 174.600 -0.027 0.000 1.039 113 S CA 1.995 60.154 58.200 -0.069 0.000 1.033 113 S CB -0.350 62.797 63.200 -0.088 0.000 0.887 113 S HN 0.559 nan 8.310 nan 0.000 0.447 114 Q N 0.280 120.066 119.800 -0.024 0.000 2.083 114 Q HA -0.021 4.317 4.340 -0.004 0.000 0.198 114 Q C 1.863 177.894 176.000 0.051 0.000 0.969 114 Q CA 1.690 57.496 55.803 0.005 0.000 0.838 114 Q CB -0.288 28.445 28.738 -0.009 0.000 0.900 114 Q HN 0.751 nan 8.270 nan 0.000 0.436 115 I N -0.993 119.645 120.570 0.113 0.000 2.252 115 I HA -0.158 4.010 4.170 -0.004 0.000 0.245 115 I C 2.194 178.351 176.117 0.067 0.000 1.102 115 I CA 1.165 62.537 61.300 0.120 0.000 1.385 115 I CB -0.931 37.173 38.000 0.173 0.000 1.064 115 I HN -0.062 nan 8.210 nan 0.000 0.414 116 S N 0.444 116.178 115.700 0.058 0.000 2.365 116 S HA -0.286 4.181 4.470 -0.004 0.000 0.225 116 S C 2.067 176.681 174.600 0.023 0.000 1.039 116 S CA 1.861 60.081 58.200 0.034 0.000 1.033 116 S CB -0.470 62.741 63.200 0.018 0.000 0.887 116 S HN 0.565 nan 8.310 nan 0.000 0.447 117 Q N 0.087 119.897 119.800 0.017 0.000 2.030 117 Q HA -0.115 4.222 4.340 -0.004 0.000 0.204 117 Q C 2.412 178.420 176.000 0.014 0.000 0.986 117 Q CA 1.869 57.678 55.803 0.010 0.000 0.843 117 Q CB -0.455 28.284 28.738 0.002 0.000 0.904 117 Q HN 0.471 nan 8.270 nan 0.000 0.420 118 T N 0.002 114.567 114.554 0.019 0.000 2.821 118 T HA -0.105 4.242 4.350 -0.004 0.000 0.267 118 T C 1.876 176.585 174.700 0.017 0.000 1.046 118 T CA 1.576 63.687 62.100 0.018 0.000 1.139 118 T CB -0.289 68.595 68.868 0.027 0.000 0.871 118 T HN 0.320 nan 8.240 nan 0.000 0.454 119 T N 2.364 116.930 114.554 0.021 0.000 2.737 119 T HA 0.003 4.351 4.350 -0.004 0.000 0.265 119 T C 1.904 176.612 174.700 0.014 0.000 1.038 119 T CA 0.754 62.864 62.100 0.017 0.000 1.144 119 T CB -0.475 68.405 68.868 0.020 0.000 0.866 119 T HN 0.116 nan 8.240 nan 0.000 0.434 120 L N 1.314 122.547 121.223 0.016 0.000 2.012 120 L HA -0.046 4.292 4.340 -0.004 0.000 0.210 120 L C 2.522 179.398 176.870 0.009 0.000 1.073 120 L CA 1.797 56.645 54.840 0.015 0.000 0.748 120 L CB -0.458 41.611 42.059 0.017 0.000 0.891 120 L HN 0.066 nan 8.230 nan 0.000 0.431 121 R N -1.347 119.158 120.500 0.008 0.000 2.081 121 R HA -0.138 4.199 4.340 -0.004 0.000 0.235 121 R C 2.396 178.696 176.300 -0.000 0.000 1.131 121 R CA 1.555 57.657 56.100 0.003 0.000 0.960 121 R CB -0.268 30.034 30.300 0.003 0.000 0.856 121 R HN 0.413 nan 8.270 nan 0.000 0.436 122 S N -0.220 115.480 115.700 0.001 0.000 2.356 122 S HA -0.094 4.373 4.470 -0.004 0.000 0.223 122 S C 1.854 176.450 174.600 -0.006 0.000 1.032 122 S CA 1.255 59.454 58.200 -0.003 0.000 1.005 122 S CB -0.045 63.155 63.200 -0.001 0.000 0.867 122 S HN 0.152 nan 8.310 nan 0.000 0.449 123 V N 1.726 121.639 119.914 -0.002 0.000 2.594 123 V HA -0.135 3.982 4.120 -0.004 0.000 0.253 123 V C 1.899 177.990 176.094 -0.005 0.000 1.069 123 V CA 1.381 63.680 62.300 -0.002 0.000 1.082 123 V CB -0.586 31.240 31.823 0.006 0.000 0.680 123 V HN 0.454 nan 8.190 nan 0.000 0.469 124 I N 0.403 120.970 120.570 -0.004 0.000 2.406 124 I HA -0.057 4.111 4.170 -0.004 0.000 0.249 124 I C 2.539 178.643 176.117 -0.021 0.000 1.122 124 I CA 1.348 62.644 61.300 -0.007 0.000 1.431 124 I CB -0.713 37.286 38.000 -0.001 0.000 1.087 124 I HN 0.385 nan 8.210 nan 0.000 0.424 125 G N -0.029 108.757 108.800 -0.023 0.000 2.448 125 G HA2 -0.207 3.751 3.960 -0.004 0.000 0.219 125 G HA3 -0.207 3.751 3.960 -0.004 0.000 0.219 125 G C 1.570 176.436 174.900 -0.057 0.000 1.127 125 G CA 0.397 45.476 45.100 -0.035 0.000 0.766 125 G HN 0.254 nan 8.290 nan 0.000 0.552 126 Q N 0.011 119.780 119.800 -0.051 0.000 2.389 126 Q HA 0.311 4.649 4.340 -0.004 0.000 0.204 126 Q C 1.185 177.127 176.000 -0.097 0.000 0.944 126 Q CA 0.419 56.182 55.803 -0.067 0.000 0.908 126 Q CB 0.244 28.959 28.738 -0.037 0.000 1.002 126 Q HN 0.441 nan 8.270 nan 0.000 0.493 127 A N 0.402 123.177 122.820 -0.075 0.000 2.312 127 A HA 0.440 4.758 4.320 -0.004 0.000 0.328 127 A C -0.543 176.994 177.584 -0.079 0.000 1.158 127 A CA -0.522 51.486 52.037 -0.049 0.000 0.821 127 A CB 0.505 19.505 19.000 -0.001 0.000 1.170 127 A HN 0.150 nan 8.150 nan 0.000 0.490 128 H N 1.557 120.630 119.070 0.005 0.000 2.562 128 H HA 0.110 4.664 4.556 -0.004 0.000 0.352 128 H C 1.214 176.545 175.328 0.005 0.000 1.125 128 H CA -0.082 55.969 56.048 0.005 0.000 1.379 128 H CB 1.575 31.340 29.762 0.004 0.000 1.464 128 H HN 0.710 nan 8.280 nan 0.000 0.563 129 L N 2.743 124.050 121.223 0.140 0.000 1.991 129 L HA -0.292 4.046 4.340 -0.004 0.000 0.221 129 L C 1.879 178.791 176.870 0.070 0.000 1.079 129 L CA 2.433 57.321 54.840 0.079 0.000 0.778 129 L CB -0.713 41.383 42.059 0.062 0.000 0.893 129 L HN 0.753 nan 8.230 nan 0.000 0.437 130 D N -1.322 119.120 120.400 0.070 0.000 2.228 130 D HA -0.223 4.415 4.640 -0.004 0.000 0.203 130 D C 1.941 178.267 176.300 0.044 0.000 0.988 130 D CA 1.421 55.444 54.000 0.039 0.000 0.864 130 D CB 0.005 40.812 40.800 0.011 0.000 0.928 130 D HN 0.632 nan 8.370 nan 0.000 0.469 131 E N -0.115 120.127 120.200 0.069 0.000 2.047 131 E HA -0.150 4.198 4.350 -0.004 0.000 0.191 131 E C 2.415 179.039 176.600 0.041 0.000 0.987 131 E CA 0.537 56.972 56.400 0.058 0.000 0.799 131 E CB -0.150 29.597 29.700 0.078 0.000 0.752 131 E HN 0.414 nan 8.360 nan 0.000 0.449 132 L N 0.782 122.029 121.223 0.041 0.000 2.043 132 L HA -0.230 4.107 4.340 -0.004 0.000 0.212 132 L C 2.506 179.392 176.870 0.027 0.000 1.075 132 L CA 1.157 56.016 54.840 0.031 0.000 0.752 132 L CB -0.425 41.651 42.059 0.028 0.000 0.891 132 L HN 0.175 nan 8.230 nan 0.000 0.432 133 L N -1.925 119.314 121.223 0.026 0.000 2.095 133 L HA -0.067 4.271 4.340 -0.004 0.000 0.204 133 L C 2.340 179.220 176.870 0.018 0.000 1.080 133 L CA 0.908 55.761 54.840 0.021 0.000 0.759 133 L CB -0.304 41.767 42.059 0.019 0.000 0.914 133 L HN 0.099 nan 8.230 nan 0.000 0.439 134 S N -1.330 114.381 115.700 0.018 0.000 2.545 134 S HA 0.060 4.528 4.470 -0.004 0.000 0.232 134 S C 1.112 175.721 174.600 0.015 0.000 1.070 134 S CA 0.056 58.264 58.200 0.014 0.000 0.923 134 S CB 0.313 63.519 63.200 0.010 0.000 0.806 134 S HN 0.337 nan 8.310 nan 0.000 0.506 135 E N 1.269 121.481 120.200 0.019 0.000 2.349 135 E HA 0.237 4.585 4.350 -0.004 0.000 0.201 135 E C 0.998 177.610 176.600 0.020 0.000 1.087 135 E CA -0.275 56.136 56.400 0.018 0.000 1.128 135 E CB 0.200 29.912 29.700 0.021 0.000 1.188 135 E HN 0.238 nan 8.360 nan 0.000 0.445 136 R N 0.993 121.505 120.500 0.020 0.000 2.140 136 R HA -0.240 4.098 4.340 -0.004 0.000 0.250 136 R C 1.813 178.124 176.300 0.019 0.000 1.150 136 R CA 2.093 58.206 56.100 0.021 0.000 0.966 136 R CB -0.079 30.235 30.300 0.022 0.000 0.869 136 R HN 0.164 nan 8.270 nan 0.000 0.445 137 D N 0.020 120.429 120.400 0.015 0.000 2.092 137 D HA -0.211 4.427 4.640 -0.004 0.000 0.193 137 D C 1.772 178.079 176.300 0.012 0.000 0.994 137 D CA 1.568 55.575 54.000 0.011 0.000 0.828 137 D CB -0.045 40.759 40.800 0.006 0.000 0.963 137 D HN 0.139 nan 8.370 nan 0.000 0.450 138 K N 0.209 120.617 120.400 0.013 0.000 2.020 138 K HA -0.192 4.125 4.320 -0.004 0.000 0.212 138 K C 2.275 178.884 176.600 0.016 0.000 1.050 138 K CA 1.268 57.563 56.287 0.013 0.000 0.929 138 K CB -0.414 32.095 32.500 0.015 0.000 0.714 138 K HN 0.205 nan 8.250 nan 0.000 0.443 139 L N 0.940 122.174 121.223 0.019 0.000 1.941 139 L HA -0.302 4.035 4.340 -0.004 0.000 0.224 139 L C 2.297 179.181 176.870 0.023 0.000 1.081 139 L CA 1.885 56.737 54.840 0.021 0.000 0.784 139 L CB -1.341 40.732 42.059 0.023 0.000 0.894 139 L HN 0.366 nan 8.230 nan 0.000 0.436 140 N N -0.244 118.472 118.700 0.027 0.000 2.271 140 N HA -0.301 4.436 4.740 -0.004 0.000 0.192 140 N C 1.717 177.243 175.510 0.027 0.000 0.906 140 N CA 2.212 55.281 53.050 0.031 0.000 0.920 140 N CB -0.453 38.049 38.487 0.026 0.000 1.064 140 N HN 0.344 nan 8.380 nan 0.000 0.752 141 M N -0.180 119.431 119.600 0.018 0.000 2.156 141 M HA -0.147 4.331 4.480 -0.004 0.000 0.264 141 M C 2.272 178.581 176.300 0.015 0.000 1.067 141 M CA 1.278 56.586 55.300 0.014 0.000 1.131 141 M CB -0.220 32.385 32.600 0.007 0.000 1.368 141 M HN 0.266 nan 8.290 nan 0.000 0.416 142 Q N 1.065 120.874 119.800 0.014 0.000 2.119 142 Q HA -0.138 4.200 4.340 -0.004 0.000 0.201 142 Q C 1.871 177.880 176.000 0.015 0.000 0.972 142 Q CA 1.289 57.099 55.803 0.012 0.000 0.847 142 Q CB -0.228 28.516 28.738 0.010 0.000 0.903 142 Q HN 0.492 nan 8.270 nan 0.000 0.433 143 L N 0.744 121.980 121.223 0.022 0.000 2.013 143 L HA -0.267 4.070 4.340 -0.004 0.000 0.212 143 L C 3.013 179.903 176.870 0.033 0.000 1.073 143 L CA 1.799 56.656 54.840 0.028 0.000 0.753 143 L CB -0.636 41.446 42.059 0.038 0.000 0.890 143 L HN 0.472 nan 8.230 nan 0.000 0.432 144 Q N 0.570 120.392 119.800 0.037 0.000 2.020 144 Q HA -0.227 4.110 4.340 -0.004 0.000 0.202 144 Q C 2.285 178.300 176.000 0.026 0.000 0.982 144 Q CA 1.706 57.535 55.803 0.042 0.000 0.838 144 Q CB -0.145 28.617 28.738 0.040 0.000 0.899 144 Q HN 0.415 nan 8.270 nan 0.000 0.423 145 R N -0.105 120.404 120.500 0.015 0.000 2.122 145 R HA -0.167 4.171 4.340 -0.004 0.000 0.236 145 R C 2.568 178.865 176.300 -0.005 0.000 1.129 145 R CA 2.083 58.185 56.100 0.003 0.000 0.925 145 R CB -0.623 29.678 30.300 0.001 0.000 0.850 145 R HN 0.348 nan 8.270 nan 0.000 0.431 146 I N 0.251 120.820 120.570 -0.003 0.000 2.361 146 I HA -0.268 3.900 4.170 -0.004 0.000 0.251 146 I C 2.250 178.356 176.117 -0.018 0.000 1.133 146 I CA 1.252 62.545 61.300 -0.011 0.000 1.413 146 I CB -0.189 37.808 38.000 -0.005 0.000 1.073 146 I HN 0.201 nan 8.210 nan 0.000 0.424 147 I N 0.336 120.904 120.570 -0.003 0.000 2.333 147 I HA -0.237 3.931 4.170 -0.004 0.000 0.246 147 I C 2.279 178.381 176.117 -0.025 0.000 1.106 147 I CA 1.160 62.458 61.300 -0.003 0.000 1.411 147 I CB -0.278 37.739 38.000 0.028 0.000 1.082 147 I HN 0.186 nan 8.210 nan 0.000 0.420 148 D N 0.906 121.302 120.400 -0.007 0.000 2.117 148 D HA -0.248 4.389 4.640 -0.004 0.000 0.197 148 D C 1.909 178.173 176.300 -0.061 0.000 0.987 148 D CA 1.387 55.381 54.000 -0.009 0.000 0.829 148 D CB 0.063 40.871 40.800 0.014 0.000 0.961 148 D HN 0.177 nan 8.370 nan 0.000 0.460 149 E N 0.597 120.757 120.200 -0.067 0.000 2.012 149 E HA -0.224 4.124 4.350 -0.004 0.000 0.211 149 E C 1.992 178.487 176.600 -0.175 0.000 1.029 149 E CA 2.223 58.564 56.400 -0.098 0.000 0.867 149 E CB -1.038 28.619 29.700 -0.071 0.000 0.790 149 E HN 0.218 nan 8.360 nan 0.000 0.482 150 A N -0.497 122.218 122.820 -0.176 0.000 1.929 150 A HA -0.335 3.982 4.320 -0.004 0.000 0.221 150 A C 2.570 179.807 177.584 -0.578 0.000 1.211 150 A CA 3.007 54.878 52.037 -0.277 0.000 0.657 150 A CB -1.596 17.301 19.000 -0.172 0.000 0.827 150 A HN 0.481 nan 8.150 nan 0.000 0.462 151 T N -0.499 113.767 114.554 -0.479 0.000 2.802 151 T HA -0.181 4.166 4.350 -0.004 0.000 0.269 151 T C 1.447 175.825 174.700 -0.538 0.000 1.062 151 T CA 1.836 63.618 62.100 -0.531 0.000 1.133 151 T CB -0.541 68.254 68.868 -0.122 0.000 0.852 151 T HN 0.535 nan 8.240 nan 0.000 0.485 152 D N 0.248 120.416 120.400 -0.387 0.000 2.117 152 D HA -0.007 4.631 4.640 -0.004 0.000 0.198 152 D C -0.519 175.636 176.300 -0.241 0.000 0.982 152 D CA 0.736 54.600 54.000 -0.226 0.000 0.828 152 D CB -1.348 39.366 40.800 -0.144 0.000 0.967 152 D HN 0.308 nan 8.370 nan 0.000 0.464 153 P HA -0.176 nan 4.420 nan 0.000 0.219 153 P C 0.956 178.213 177.300 -0.071 0.000 1.158 153 P CA 1.172 64.123 63.100 -0.248 0.000 0.895 153 P CB -0.223 31.272 31.700 -0.342 0.000 0.792 154 W N -1.476 119.825 121.300 0.002 0.000 2.961 154 W HA 0.316 4.974 4.660 -0.004 0.000 0.240 154 W C 1.212 177.710 176.519 -0.035 0.000 1.305 154 W CA 0.913 58.255 57.345 -0.004 0.000 1.465 154 W CB -1.855 27.618 29.460 0.023 0.000 1.135 154 W HN 0.148 nan 8.180 nan 0.000 0.688 155 G N 1.040 109.897 108.800 0.096 0.000 2.212 155 G HA2 -0.270 3.688 3.960 -0.004 0.000 0.255 155 G HA3 -0.270 3.688 3.960 -0.004 0.000 0.255 155 G C -0.498 174.434 174.900 0.053 0.000 1.062 155 G CA -0.313 44.815 45.100 0.046 0.000 0.815 155 G HN 0.155 nan 8.290 nan 0.000 0.497 156 I N -0.495 120.127 120.570 0.086 0.000 2.474 156 I HA 0.503 4.671 4.170 -0.004 0.000 0.294 156 I C 0.235 176.419 176.117 0.112 0.000 1.005 156 I CA -0.940 60.443 61.300 0.137 0.000 1.113 156 I CB 2.075 40.210 38.000 0.226 0.000 1.289 156 I HN 0.068 nan 8.210 nan 0.000 0.436 157 K N 4.946 125.432 120.400 0.144 0.000 2.264 157 K HA 0.564 4.882 4.320 -0.004 0.000 0.277 157 K C -1.292 175.424 176.600 0.194 0.000 1.067 157 K CA -0.422 55.939 56.287 0.123 0.000 0.900 157 K CB 0.878 33.428 32.500 0.084 0.000 1.124 157 K HN 0.393 nan 8.250 nan 0.000 0.469 158 V N 4.429 124.440 119.914 0.161 0.000 2.406 158 V HA 0.090 4.207 4.120 -0.004 0.000 0.272 158 V C 0.835 177.019 176.094 0.150 0.000 1.043 158 V CA -0.217 62.203 62.300 0.199 0.000 0.915 158 V CB 1.319 33.226 31.823 0.140 0.000 0.988 158 V HN 0.948 nan 8.190 nan 0.000 0.466 159 T N 3.409 118.069 114.554 0.177 0.000 3.021 159 T HA 0.407 4.755 4.350 -0.004 0.000 0.245 159 T C 0.523 175.265 174.700 0.070 0.000 1.028 159 T CA 1.058 63.222 62.100 0.107 0.000 1.139 159 T CB 0.411 69.343 68.868 0.106 0.000 0.884 159 T HN 0.821 nan 8.240 nan 0.000 0.457 160 A N -0.039 122.851 122.820 0.116 0.000 2.593 160 A HA 0.762 5.080 4.320 -0.004 0.000 0.290 160 A C -1.851 175.854 177.584 0.203 0.000 1.126 160 A CA -0.528 51.544 52.037 0.059 0.000 0.695 160 A CB 1.662 20.570 19.000 -0.154 0.000 1.290 160 A HN 0.068 nan 8.150 nan 0.000 0.414 161 V N 1.024 121.035 119.914 0.162 0.000 2.653 161 V HA 0.398 4.516 4.120 -0.004 0.000 0.298 161 V C -1.119 175.067 176.094 0.153 0.000 1.097 161 V CA -0.347 62.072 62.300 0.199 0.000 0.908 161 V CB 1.649 33.547 31.823 0.125 0.000 1.024 161 V HN 0.901 nan 8.190 nan 0.000 0.435 162 E N 4.822 125.143 120.200 0.202 0.000 2.220 162 E HA 0.509 4.856 4.350 -0.004 0.000 0.256 162 E C -0.658 176.011 176.600 0.114 0.000 0.881 162 E CA -0.683 55.802 56.400 0.141 0.000 0.766 162 E CB 2.519 32.315 29.700 0.159 0.000 1.187 162 E HN 0.586 nan 8.360 nan 0.000 0.419 163 I N 3.282 123.897 120.570 0.074 0.000 2.826 163 I HA -0.153 4.014 4.170 -0.004 0.000 0.295 163 I C 1.507 177.658 176.117 0.056 0.000 1.213 163 I CA 0.835 62.169 61.300 0.056 0.000 1.436 163 I CB 0.416 38.441 38.000 0.042 0.000 1.348 163 I HN 0.569 nan 8.210 nan 0.000 0.570 164 K N 4.452 124.882 120.400 0.049 0.000 2.183 164 K HA 0.103 4.421 4.320 -0.004 0.000 0.218 164 K C -0.138 176.482 176.600 0.033 0.000 1.025 164 K CA 0.361 56.675 56.287 0.045 0.000 0.944 164 K CB 0.470 32.994 32.500 0.041 0.000 0.936 164 K HN 0.600 nan 8.250 nan 0.000 0.460 165 D N 1.053 121.469 120.400 0.026 0.000 2.498 165 D HA 0.224 4.862 4.640 -0.004 0.000 0.247 165 D C -1.221 175.090 176.300 0.019 0.000 1.070 165 D CA -0.406 53.606 54.000 0.021 0.000 0.842 165 D CB 2.743 43.553 40.800 0.017 0.000 1.361 165 D HN -0.119 nan 8.370 nan 0.000 0.484 166 V N 2.175 122.099 119.914 0.018 0.000 2.384 166 V HA 0.154 4.272 4.120 -0.004 0.000 0.287 166 V C -0.016 176.086 176.094 0.014 0.000 1.020 166 V CA -0.562 61.748 62.300 0.016 0.000 0.850 166 V CB 1.601 33.435 31.823 0.018 0.000 0.987 166 V HN 0.370 nan 8.190 nan 0.000 0.436 167 E N 5.373 125.580 120.200 0.012 0.000 2.134 167 E HA 0.470 4.818 4.350 -0.004 0.000 0.278 167 E C -0.797 175.809 176.600 0.010 0.000 0.959 167 E CA -0.422 55.984 56.400 0.010 0.000 0.783 167 E CB 1.899 31.604 29.700 0.008 0.000 1.095 167 E HN 0.515 nan 8.360 nan 0.000 0.399 168 L N 4.141 125.370 121.223 0.010 0.000 2.439 168 L HA 0.346 4.684 4.340 -0.004 0.000 0.259 168 L C -1.793 175.082 176.870 0.008 0.000 1.129 168 L CA -2.053 52.793 54.840 0.010 0.000 0.803 168 L CB 0.309 42.375 42.059 0.011 0.000 1.161 168 L HN 0.346 nan 8.230 nan 0.000 0.462 169 P HA 0.116 nan 4.420 nan 0.000 0.268 169 P C -0.734 176.570 177.300 0.007 0.000 1.204 169 P CA -0.338 62.766 63.100 0.007 0.000 0.768 169 P CB 0.745 32.449 31.700 0.007 0.000 0.842 170 A N 2.560 125.384 122.820 0.006 0.000 2.406 170 A HA 0.469 4.786 4.320 -0.004 0.000 0.243 170 A C 1.578 179.165 177.584 0.005 0.000 1.082 170 A CA 0.588 52.629 52.037 0.005 0.000 0.786 170 A CB -0.947 18.056 19.000 0.005 0.000 1.029 170 A HN 0.876 nan 8.150 nan 0.000 0.495 171 G N 0.487 109.290 108.800 0.005 0.000 2.435 171 G HA2 -0.433 3.525 3.960 -0.004 0.000 0.245 171 G HA3 -0.433 3.525 3.960 -0.004 0.000 0.245 171 G C 1.267 176.171 174.900 0.005 0.000 1.073 171 G CA 1.396 46.499 45.100 0.005 0.000 0.638 171 G HN 1.355 nan 8.290 nan 0.000 0.521 172 M N 0.583 120.187 119.600 0.006 0.000 2.149 172 M HA -0.064 4.413 4.480 -0.004 0.000 0.261 172 M C 2.434 178.739 176.300 0.007 0.000 1.064 172 M CA 2.918 58.222 55.300 0.007 0.000 1.102 172 M CB -0.180 32.425 32.600 0.009 0.000 1.369 172 M HN 0.563 nan 8.290 nan 0.000 0.408 173 Q N 0.164 119.968 119.800 0.007 0.000 2.137 173 Q HA -0.180 4.158 4.340 -0.004 0.000 0.198 173 Q C 1.993 177.997 176.000 0.006 0.000 0.960 173 Q CA 1.527 57.334 55.803 0.007 0.000 0.847 173 Q CB -0.084 28.658 28.738 0.008 0.000 0.915 173 Q HN 0.547 nan 8.270 nan 0.000 0.448 174 K N 0.081 120.484 120.400 0.005 0.000 2.009 174 K HA -0.191 4.127 4.320 -0.004 0.000 0.210 174 K C 2.045 178.647 176.600 0.004 0.000 1.049 174 K CA 1.315 57.605 56.287 0.005 0.000 0.929 174 K CB -0.337 32.165 32.500 0.004 0.000 0.714 174 K HN 0.330 nan 8.250 nan 0.000 0.440 175 A N 1.421 124.243 122.820 0.004 0.000 1.870 175 A HA -0.298 4.020 4.320 -0.004 0.000 0.219 175 A C 2.166 179.752 177.584 0.004 0.000 1.224 175 A CA 2.620 54.660 52.037 0.004 0.000 0.650 175 A CB -0.780 18.223 19.000 0.005 0.000 0.836 175 A HN 0.364 nan 8.150 nan 0.000 0.454 176 M N -0.603 118.999 119.600 0.005 0.000 2.108 176 M HA -0.132 4.346 4.480 -0.004 0.000 0.261 176 M C 2.485 178.787 176.300 0.004 0.000 1.066 176 M CA 1.552 56.855 55.300 0.004 0.000 1.107 176 M CB -0.626 31.977 32.600 0.005 0.000 1.356 176 M HN 0.476 nan 8.290 nan 0.000 0.406 177 A N 0.738 123.560 122.820 0.004 0.000 1.877 177 A HA -0.127 4.191 4.320 -0.004 0.000 0.216 177 A C 2.279 179.865 177.584 0.003 0.000 1.186 177 A CA 1.484 53.523 52.037 0.003 0.000 0.620 177 A CB -0.612 18.391 19.000 0.004 0.000 0.822 177 A HN 0.421 nan 8.150 nan 0.000 0.443 178 R N -0.980 119.521 120.500 0.003 0.000 2.092 178 R HA -0.128 4.210 4.340 -0.004 0.000 0.231 178 R C 2.490 178.791 176.300 0.002 0.000 1.119 178 R CA 1.422 57.523 56.100 0.002 0.000 0.970 178 R CB -0.253 30.049 30.300 0.002 0.000 0.864 178 R HN 0.747 nan 8.270 nan 0.000 0.440 179 Q N 0.086 119.887 119.800 0.002 0.000 2.123 179 Q HA -0.090 4.248 4.340 -0.004 0.000 0.199 179 Q C 1.909 177.909 176.000 0.001 0.000 0.966 179 Q CA 1.347 57.150 55.803 0.001 0.000 0.845 179 Q CB 0.066 28.805 28.738 0.001 0.000 0.907 179 Q HN 0.326 nan 8.270 nan 0.000 0.439 180 A N 0.940 123.761 122.820 0.001 0.000 1.898 180 A HA -0.219 4.099 4.320 -0.004 0.000 0.216 180 A C 1.875 179.459 177.584 0.001 0.000 1.181 180 A CA 1.561 53.598 52.037 0.001 0.000 0.620 180 A CB -0.573 18.428 19.000 0.001 0.000 0.819 180 A HN 0.567 nan 8.150 nan 0.000 0.442 181 E N -0.042 120.158 120.200 0.001 0.000 2.072 181 E HA -0.105 4.243 4.350 -0.004 0.000 0.191 181 E C 2.138 178.738 176.600 0.001 0.000 0.985 181 E CA 0.956 57.356 56.400 0.001 0.000 0.801 181 E CB -0.247 29.454 29.700 0.001 0.000 0.750 181 E HN 0.508 nan 8.360 nan 0.000 0.452 182 A N 1.006 123.826 122.820 0.001 0.000 1.933 182 A HA -0.231 4.087 4.320 -0.004 0.000 0.218 182 A C 1.927 179.511 177.584 -0.000 0.000 1.175 182 A CA 1.761 53.798 52.037 0.000 0.000 0.628 182 A CB -0.504 18.497 19.000 0.000 0.000 0.814 182 A HN 0.319 nan 8.150 nan 0.000 0.444 183 E N -0.518 119.682 120.200 -0.000 0.000 2.047 183 E HA -0.162 4.186 4.350 -0.004 0.000 0.191 183 E C 2.302 178.901 176.600 -0.001 0.000 0.987 183 E CA 1.252 57.652 56.400 -0.001 0.000 0.799 183 E CB -0.124 29.575 29.700 -0.001 0.000 0.752 183 E HN 0.574 nan 8.360 nan 0.000 0.449 184 R N 0.414 120.914 120.500 -0.001 0.000 2.120 184 R HA -0.138 4.200 4.340 -0.004 0.000 0.234 184 R C 2.152 178.452 176.300 -0.000 0.000 1.123 184 R CA 1.112 57.212 56.100 -0.001 0.000 0.975 184 R CB -0.095 30.204 30.300 -0.000 0.000 0.866 184 R HN 0.032 nan 8.270 nan 0.000 0.446 185 E N 0.963 121.163 120.200 -0.000 0.000 2.072 185 E HA -0.142 4.205 4.350 -0.004 0.000 0.190 185 E C 1.834 178.434 176.600 -0.000 0.000 0.982 185 E CA 1.128 57.528 56.400 -0.000 0.000 0.803 185 E CB 0.006 29.706 29.700 0.000 0.000 0.755 185 E HN 0.077 nan 8.360 nan 0.000 0.453 186 R N 0.428 120.928 120.500 -0.000 0.000 2.113 186 R HA -0.115 4.223 4.340 -0.004 0.000 0.231 186 R C 2.421 178.721 176.300 -0.001 0.000 1.129 186 R CA 2.197 58.296 56.100 -0.001 0.000 0.915 186 R CB -0.427 29.873 30.300 -0.001 0.000 0.837 186 R HN 0.036 nan 8.270 nan 0.000 0.430 187 R N -0.538 119.962 120.500 -0.001 0.000 2.134 187 R HA -0.226 4.111 4.340 -0.004 0.000 0.248 187 R C 2.261 178.561 176.300 -0.001 0.000 1.143 187 R CA 2.145 58.244 56.100 -0.001 0.000 0.957 187 R CB -0.605 29.695 30.300 -0.001 0.000 0.867 187 R HN 0.483 nan 8.270 nan 0.000 0.441 188 A N 0.289 123.108 122.820 -0.001 0.000 1.940 188 A HA -0.196 4.122 4.320 -0.004 0.000 0.219 188 A C 2.104 179.687 177.584 -0.000 0.000 1.176 188 A CA 1.596 53.632 52.037 -0.001 0.000 0.631 188 A CB -0.418 18.582 19.000 -0.000 0.000 0.814 188 A HN 0.281 nan 8.150 nan 0.000 0.446 189 R N -0.438 120.062 120.500 -0.000 0.000 2.096 189 R HA -0.046 4.292 4.340 -0.004 0.000 0.235 189 R C 1.937 178.237 176.300 -0.000 0.000 1.127 189 R CA 1.576 57.676 56.100 -0.000 0.000 0.968 189 R CB -0.302 29.998 30.300 -0.000 0.000 0.861 189 R HN 0.602 nan 8.270 nan 0.000 0.440 190 I N -0.338 120.232 120.570 -0.001 0.000 2.162 190 I HA -0.206 3.962 4.170 -0.004 0.000 0.238 190 I C 1.846 177.963 176.117 -0.001 0.000 1.076 190 I CA 1.454 62.754 61.300 -0.001 0.000 1.353 190 I CB -0.946 37.053 38.000 -0.001 0.000 1.063 190 I HN 0.210 nan 8.210 nan 0.000 0.408 191 T N 2.012 116.566 114.554 -0.001 0.000 2.699 191 T HA -0.205 4.143 4.350 -0.004 0.000 0.268 191 T C 1.919 176.619 174.700 -0.001 0.000 1.036 191 T CA 1.291 63.391 62.100 -0.001 0.000 1.147 191 T CB -0.543 68.325 68.868 -0.001 0.000 0.862 191 T HN 0.135 nan 8.240 nan 0.000 0.446 192 L N 1.614 122.837 121.223 -0.001 0.000 1.971 192 L HA -0.067 4.270 4.340 -0.004 0.000 0.215 192 L C 2.707 179.577 176.870 -0.001 0.000 1.072 192 L CA 2.187 57.027 54.840 -0.001 0.000 0.758 192 L CB -1.261 40.798 42.059 -0.000 0.000 0.889 192 L HN 0.259 nan 8.230 nan 0.000 0.433 193 A N -1.028 121.792 122.820 -0.000 0.000 1.858 193 A HA -0.264 4.054 4.320 -0.004 0.000 0.216 193 A C 2.249 179.833 177.584 -0.000 0.000 1.190 193 A CA 1.760 53.797 52.037 -0.000 0.000 0.617 193 A CB -0.886 18.114 19.000 -0.000 0.000 0.827 193 A HN 0.534 nan 8.150 nan 0.000 0.443 194 E N 0.102 120.301 120.200 -0.001 0.000 2.130 194 E HA -0.149 4.199 4.350 -0.004 0.000 0.196 194 E C 1.930 178.529 176.600 -0.001 0.000 0.998 194 E CA 1.648 58.048 56.400 -0.001 0.000 0.806 194 E CB -0.407 29.292 29.700 -0.001 0.000 0.738 194 E HN 0.525 nan 8.360 nan 0.000 0.459 195 A N 0.242 123.061 122.820 -0.001 0.000 1.930 195 A HA -0.102 4.216 4.320 -0.004 0.000 0.215 195 A C 2.173 179.757 177.584 -0.001 0.000 1.176 195 A CA 1.284 53.320 52.037 -0.001 0.000 0.632 195 A CB -0.427 18.573 19.000 -0.001 0.000 0.819 195 A HN 0.306 nan 8.150 nan 0.000 0.445 196 E N 0.105 120.304 120.200 -0.001 0.000 2.006 196 E HA -0.214 4.134 4.350 -0.004 0.000 0.192 196 E C 2.282 178.882 176.600 -0.000 0.000 0.993 196 E CA 0.892 57.291 56.400 -0.001 0.000 0.808 196 E CB -0.328 29.372 29.700 -0.000 0.000 0.764 196 E HN 0.476 nan 8.360 nan 0.000 0.449 197 R N 0.315 120.815 120.500 -0.000 0.000 2.140 197 R HA -0.230 4.107 4.340 -0.004 0.000 0.250 197 R C 2.291 178.591 176.300 -0.000 0.000 1.150 197 R CA 2.188 58.288 56.100 -0.000 0.000 0.966 197 R CB -0.159 30.141 30.300 -0.000 0.000 0.869 197 R HN 0.364 nan 8.270 nan 0.000 0.445 198 Q N -1.283 118.517 119.800 -0.000 0.000 2.187 198 Q HA 0.010 4.347 4.340 -0.004 0.000 0.199 198 Q C 2.041 178.040 176.000 -0.001 0.000 0.957 198 Q CA 0.976 56.779 55.803 -0.000 0.000 0.857 198 Q CB 0.125 28.862 28.738 -0.001 0.000 0.929 198 Q HN 0.396 nan 8.270 nan 0.000 0.453 199 A N 1.273 124.092 122.820 -0.001 0.000 1.898 199 A HA -0.120 4.198 4.320 -0.004 0.000 0.216 199 A C 2.302 179.885 177.584 -0.001 0.000 1.181 199 A CA 1.464 53.500 52.037 -0.001 0.000 0.620 199 A CB -0.753 18.247 19.000 -0.001 0.000 0.819 199 A HN 0.381 nan 8.150 nan 0.000 0.442 200 A N -0.187 122.632 122.820 -0.001 0.000 1.884 200 A HA -0.274 4.043 4.320 -0.004 0.000 0.219 200 A C 1.987 179.571 177.584 0.000 0.000 1.197 200 A CA 2.046 54.082 52.037 -0.000 0.000 0.637 200 A CB -0.669 18.331 19.000 0.000 0.000 0.827 200 A HN 0.635 nan 8.150 nan 0.000 0.450 201 E N -0.842 119.358 120.200 0.000 0.000 2.047 201 E HA -0.154 4.193 4.350 -0.004 0.000 0.191 201 E C 2.114 178.714 176.600 0.000 0.000 0.987 201 E CA 1.271 57.672 56.400 0.000 0.000 0.799 201 E CB -0.084 29.617 29.700 0.001 0.000 0.752 201 E HN 0.560 nan 8.360 nan 0.000 0.449 202 K N 0.275 120.675 120.400 -0.000 0.000 2.211 202 K HA -0.110 4.207 4.320 -0.004 0.000 0.204 202 K C 1.917 178.516 176.600 -0.002 0.000 1.047 202 K CA 0.741 57.028 56.287 -0.001 0.000 0.935 202 K CB 0.072 32.571 32.500 -0.002 0.000 0.728 202 K HN 0.111 nan 8.250 nan 0.000 0.452 203 L N -0.073 121.149 121.223 -0.001 0.000 2.127 203 L HA -0.057 4.280 4.340 -0.004 0.000 0.203 203 L C 2.605 179.475 176.870 -0.000 0.000 1.080 203 L CA 0.673 55.513 54.840 -0.001 0.000 0.768 203 L CB -0.285 41.773 42.059 -0.001 0.000 0.924 203 L HN 0.182 nan 8.230 nan 0.000 0.444 204 R N 1.036 121.536 120.500 0.001 0.000 2.094 204 R HA -0.239 4.099 4.340 -0.004 0.000 0.239 204 R C 2.030 178.331 176.300 0.003 0.000 1.137 204 R CA 2.266 58.367 56.100 0.002 0.000 0.943 204 R CB -0.357 29.944 30.300 0.002 0.000 0.850 204 R HN 0.511 nan 8.270 nan 0.000 0.433 205 E N 0.052 120.254 120.200 0.002 0.000 2.347 205 E HA -0.093 4.254 4.350 -0.004 0.000 0.196 205 E C 1.629 178.229 176.600 0.001 0.000 1.008 205 E CA 0.905 57.306 56.400 0.003 0.000 0.852 205 E CB -0.048 29.654 29.700 0.003 0.000 0.783 205 E HN 0.449 nan 8.360 nan 0.000 0.505 206 A N 2.031 124.850 122.820 -0.001 0.000 1.902 206 A HA -0.008 4.310 4.320 -0.004 0.000 0.217 206 A C 2.526 180.109 177.584 -0.002 0.000 1.181 206 A CA 1.948 53.982 52.037 -0.004 0.000 0.623 206 A CB -0.732 18.265 19.000 -0.005 0.000 0.818 206 A HN 0.422 nan 8.150 nan 0.000 0.443 207 A N 0.266 123.086 122.820 0.001 0.000 1.877 207 A HA -0.165 4.153 4.320 -0.004 0.000 0.216 207 A C 1.924 179.513 177.584 0.009 0.000 1.186 207 A CA 1.644 53.683 52.037 0.004 0.000 0.620 207 A CB -0.550 18.452 19.000 0.004 0.000 0.822 207 A HN 0.587 nan 8.150 nan 0.000 0.443 208 E N 0.430 120.636 120.200 0.011 0.000 2.033 208 E HA -0.243 4.105 4.350 -0.004 0.000 0.199 208 E C 2.028 178.644 176.600 0.027 0.000 1.011 208 E CA 1.589 58.000 56.400 0.018 0.000 0.815 208 E CB -0.791 28.920 29.700 0.019 0.000 0.755 208 E HN 0.714 nan 8.360 nan 0.000 0.451 209 I N 1.232 121.814 120.570 0.020 0.000 2.185 209 I HA -0.306 3.862 4.170 -0.004 0.000 0.246 209 I C 2.587 178.714 176.117 0.017 0.000 1.088 209 I CA 1.443 62.754 61.300 0.019 0.000 1.347 209 I CB -0.530 37.465 38.000 -0.009 0.000 1.041 209 I HN 0.070 nan 8.210 nan 0.000 0.415 210 I N -0.998 119.577 120.570 0.007 0.000 2.584 210 I HA -0.130 4.038 4.170 -0.004 0.000 0.255 210 I C 2.546 178.680 176.117 0.029 0.000 1.145 210 I CA 0.467 61.771 61.300 0.007 0.000 1.462 210 I CB -0.433 37.565 38.000 -0.004 0.000 1.102 210 I HN 0.075 nan 8.210 nan 0.000 0.433 211 S N 0.881 116.599 115.700 0.030 0.000 2.406 211 S HA -0.244 4.223 4.470 -0.004 0.000 0.211 211 S C 1.996 176.626 174.600 0.049 0.000 1.045 211 S CA 1.506 59.725 58.200 0.032 0.000 1.058 211 S CB -0.340 62.874 63.200 0.024 0.000 1.044 211 S HN 0.469 nan 8.310 nan 0.000 0.413 212 E N 0.252 120.483 120.200 0.052 0.000 2.393 212 E HA -0.207 4.141 4.350 -0.004 0.000 0.201 212 E C 0.265 176.924 176.600 0.098 0.000 1.025 212 E CA 0.920 57.353 56.400 0.055 0.000 0.856 212 E CB -0.040 29.686 29.700 0.044 0.000 0.771 212 E HN 0.632 nan 8.360 nan 0.000 0.526 213 H N -0.370 118.699 119.070 -0.000 0.000 2.596 213 H HA 0.258 4.811 4.556 -0.004 0.000 0.240 213 H C -2.476 172.852 175.328 -0.000 0.000 1.406 213 H CA -1.923 54.125 56.048 -0.000 0.000 1.504 213 H CB 0.813 30.575 29.762 -0.000 0.000 1.688 213 H HN 0.079 nan 8.280 nan 0.000 0.546 214 P HA 0.000 nan 4.420 nan 0.000 0.216 214 P CA 0.000 63.165 63.100 0.108 0.000 0.800 214 P CB 0.000 31.737 31.700 0.062 0.000 0.726