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 3kh7_1_A DATA FIRST_RESID 19 DATA SEQUENCE VPRGSHMLDP SELPSALIGK PFPAFDLPSV QDPARRLTEA DLKGKPALVN DATA SEQUENCE VWGTWCPSCR VEHPELTRLA EQGVVIYGIN YKDDNAAAIK WLNELHNPYL DATA SEQUENCE LSISDADGTL GLDLGVYGAP ETYLIDKQGI IRHKIVGVVD QKVWREQLAP DATA SEQUENCE LYQQLLD 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 19 V HA 0.000 nan 4.120 nan 0.000 0.244 19 V C 0.000 176.094 176.094 -0.001 0.000 1.182 19 V CA 0.000 62.300 62.300 -0.001 0.000 1.235 19 V CB 0.000 31.821 31.823 -0.003 0.000 1.184 20 P HA 0.587 nan 4.420 nan 0.000 0.269 20 P C -0.505 176.796 177.300 0.000 0.000 1.209 20 P CA -0.370 62.731 63.100 0.002 0.000 0.776 20 P CB 0.606 32.308 31.700 0.003 0.000 0.876 21 R N 0.839 121.340 120.500 0.002 0.000 2.532 21 R HA 0.606 4.947 4.340 0.002 0.000 0.297 21 R C 0.069 176.376 176.300 0.011 0.000 0.984 21 R CA -0.572 55.529 56.100 0.002 0.000 0.884 21 R CB 1.299 31.596 30.300 -0.005 0.000 1.182 21 R HN 0.701 nan 8.270 nan 0.000 0.442 22 G N 0.994 109.804 108.800 0.016 0.000 2.588 22 G HA2 0.092 4.053 3.960 0.002 0.000 0.281 22 G HA3 0.092 4.053 3.960 0.002 0.000 0.281 22 G C -0.589 174.338 174.900 0.044 0.000 1.236 22 G CA -0.581 44.534 45.100 0.025 0.000 0.969 22 G HN 0.546 nan 8.290 nan 0.000 0.504 23 S N -0.675 115.051 115.700 0.044 0.000 2.537 23 S HA 0.098 4.569 4.470 0.002 0.000 0.286 23 S C -0.118 174.543 174.600 0.102 0.000 1.299 23 S CA -0.285 57.948 58.200 0.055 0.000 1.067 23 S CB -0.196 63.020 63.200 0.026 0.000 0.864 23 S HN 0.652 nan 8.310 nan 0.000 0.494 24 H N 5.320 124.382 119.070 -0.012 0.000 2.744 24 H HA 0.411 4.968 4.556 0.001 0.000 0.339 24 H C -1.273 174.036 175.328 -0.032 0.000 1.004 24 H CA -0.754 55.282 56.048 -0.020 0.000 1.257 24 H CB 0.915 30.668 29.762 -0.015 0.000 1.552 24 H HN 0.611 nan 8.280 nan 0.000 0.522 25 M N 5.715 125.101 119.600 -0.356 0.000 2.294 25 M HA 0.293 4.774 4.480 0.002 0.000 0.335 25 M C -0.151 175.903 176.300 -0.411 0.000 1.079 25 M CA -0.850 54.283 55.300 -0.279 0.000 0.982 25 M CB 2.318 34.822 32.600 -0.161 0.000 1.651 25 M HN 0.361 nan 8.290 nan 0.000 0.437 26 L N 2.894 123.931 121.223 -0.310 0.000 2.483 26 L HA 0.050 4.392 4.340 0.002 0.000 0.276 26 L C 0.716 177.433 176.870 -0.255 0.000 1.213 26 L CA -0.122 54.516 54.840 -0.336 0.000 0.843 26 L CB 0.026 41.872 42.059 -0.355 0.000 1.107 26 L HN 0.705 nan 8.230 nan 0.000 0.487 27 D N 2.814 123.078 120.400 -0.228 0.000 2.362 27 D HA 0.069 4.710 4.640 0.002 0.000 0.242 27 D C -2.097 174.129 176.300 -0.123 0.000 1.132 27 D CA -1.530 52.380 54.000 -0.150 0.000 0.907 27 D CB 1.437 42.171 40.800 -0.110 0.000 1.195 27 D HN 0.219 nan 8.370 nan 0.000 0.429 28 P HA -0.210 nan 4.420 nan 0.000 0.217 28 P C 1.638 178.907 177.300 -0.051 0.000 1.151 28 P CA 1.985 65.047 63.100 -0.064 0.000 0.849 28 P CB -0.058 31.613 31.700 -0.047 0.000 0.787 29 S N -0.854 114.819 115.700 -0.046 0.000 2.469 29 S HA -0.150 4.321 4.470 0.002 0.000 0.238 29 S C 1.655 176.249 174.600 -0.009 0.000 0.998 29 S CA 1.025 59.211 58.200 -0.023 0.000 0.957 29 S CB -0.951 62.237 63.200 -0.019 0.000 0.764 29 S HN 0.278 nan 8.310 nan 0.000 0.514 30 E N 0.450 120.621 120.200 -0.049 0.000 2.442 30 E HA 0.253 4.604 4.350 0.002 0.000 0.195 30 E C -0.086 176.508 176.600 -0.009 0.000 1.030 30 E CA -0.224 56.150 56.400 -0.042 0.000 0.869 30 E CB 0.003 29.545 29.700 -0.265 0.000 0.857 30 E HN 0.549 nan 8.360 nan 0.000 0.505 31 L N 1.860 123.063 121.223 -0.033 0.000 2.456 31 L HA 0.029 4.370 4.340 0.002 0.000 0.272 31 L C -1.456 175.405 176.870 -0.015 0.000 1.189 31 L CA -1.317 53.510 54.840 -0.022 0.000 0.846 31 L CB 0.237 42.276 42.059 -0.033 0.000 1.111 31 L HN -0.155 nan 8.230 nan 0.000 0.475 32 P HA -0.211 nan 4.420 nan 0.000 0.217 32 P C 1.469 178.709 177.300 -0.100 0.000 1.151 32 P CA 1.459 64.493 63.100 -0.111 0.000 0.849 32 P CB 0.151 31.760 31.700 -0.151 0.000 0.787 33 S N -1.424 114.241 115.700 -0.059 0.000 2.515 33 S HA 0.063 4.534 4.470 0.002 0.000 0.231 33 S C 1.963 176.561 174.600 -0.003 0.000 0.987 33 S CA 0.649 58.830 58.200 -0.032 0.000 0.936 33 S CB -1.048 62.141 63.200 -0.018 0.000 0.766 33 S HN 0.109 nan 8.310 nan 0.000 0.528 34 A N 2.205 125.027 122.820 0.003 0.000 1.892 34 A HA 0.104 4.425 4.320 0.002 0.000 0.218 34 A C 2.038 179.637 177.584 0.025 0.000 1.188 34 A CA 1.431 53.475 52.037 0.012 0.000 0.631 34 A CB -0.677 18.330 19.000 0.012 0.000 0.822 34 A HN 0.587 nan 8.150 nan 0.000 0.447 35 L N 0.524 121.779 121.223 0.053 0.000 2.700 35 L HA 0.199 4.541 4.340 0.002 0.000 0.234 35 L C -0.434 176.481 176.870 0.075 0.000 1.156 35 L CA -0.670 54.203 54.840 0.055 0.000 0.946 35 L CB 0.089 42.178 42.059 0.050 0.000 1.216 35 L HN 0.231 nan 8.230 nan 0.000 0.493 36 I N 1.310 121.920 120.570 0.067 0.000 2.683 36 I HA 0.025 4.197 4.170 0.002 0.000 0.286 36 I C 1.575 177.734 176.117 0.070 0.000 1.175 36 I CA 1.034 62.382 61.300 0.079 0.000 1.429 36 I CB -0.155 37.883 38.000 0.063 0.000 1.371 36 I HN 0.437 nan 8.210 nan 0.000 0.569 37 G N 5.530 114.380 108.800 0.083 0.000 2.184 37 G HA2 -0.238 3.723 3.960 0.002 0.000 0.264 37 G HA3 -0.238 3.723 3.960 0.002 0.000 0.264 37 G C 0.375 175.311 174.900 0.061 0.000 0.975 37 G CA -0.068 45.073 45.100 0.069 0.000 0.642 37 G HN 0.544 nan 8.290 nan 0.000 0.536 38 K N 0.910 121.348 120.400 0.063 0.000 2.123 38 K HA 0.494 4.815 4.320 0.002 0.000 0.259 38 K C -2.515 174.124 176.600 0.066 0.000 0.960 38 K CA -2.073 54.243 56.287 0.049 0.000 0.872 38 K CB 2.037 34.552 32.500 0.025 0.000 1.079 38 K HN 0.059 nan 8.250 nan 0.000 0.440 39 P HA 0.006 nan 4.420 nan 0.000 0.268 39 P C -0.163 177.200 177.300 0.105 0.000 1.205 39 P CA -0.215 62.943 63.100 0.096 0.000 0.771 39 P CB 0.250 31.995 31.700 0.075 0.000 0.858 40 F N 4.631 124.601 119.950 0.034 0.000 2.623 40 F HA 0.034 4.561 4.527 -0.000 0.000 0.383 40 F C -1.495 174.332 175.800 0.045 0.000 1.077 40 F CA -0.786 57.229 58.000 0.024 0.000 1.268 40 F CB -0.451 38.580 39.000 0.052 0.000 1.053 40 F HN 0.282 nan 8.300 nan 0.000 0.571 41 P HA 0.071 nan 4.420 nan 0.000 0.265 41 P C -1.108 176.332 177.300 0.233 0.000 1.187 41 P CA -0.046 63.032 63.100 -0.036 0.000 0.766 41 P CB 0.454 32.042 31.700 -0.187 0.000 0.820 42 A N 3.515 126.420 122.820 0.142 0.000 2.462 42 A HA 0.517 4.838 4.320 0.002 0.000 0.243 42 A C -0.148 177.561 177.584 0.209 0.000 1.076 42 A CA 0.298 52.397 52.037 0.103 0.000 0.773 42 A CB -0.757 18.257 19.000 0.023 0.000 1.010 42 A HN 0.555 nan 8.150 nan 0.000 0.493 43 F N -0.587 119.397 119.950 0.056 0.000 2.686 43 F HA 0.736 5.259 4.527 -0.007 0.000 0.311 43 F C -1.232 174.582 175.800 0.023 0.000 1.128 43 F CA -1.353 56.673 58.000 0.042 0.000 0.946 43 F CB 1.706 40.748 39.000 0.069 0.000 1.336 43 F HN 0.380 nan 8.300 nan 0.000 0.457 44 D N 2.504 122.998 120.400 0.158 0.000 2.386 44 D HA 0.545 5.186 4.640 0.002 0.000 0.247 44 D C -1.715 174.691 176.300 0.177 0.000 1.336 44 D CA 0.104 54.146 54.000 0.070 0.000 0.976 44 D CB 1.447 42.248 40.800 0.002 0.000 1.257 44 D HN 0.726 nan 8.370 nan 0.000 0.570 45 L N 3.534 124.910 121.223 0.256 0.000 2.393 45 L HA 0.583 4.925 4.340 0.002 0.000 0.260 45 L C -2.290 174.656 176.870 0.126 0.000 1.002 45 L CA -2.015 52.937 54.840 0.188 0.000 0.818 45 L CB 2.972 45.154 42.059 0.206 0.000 1.369 45 L HN 0.152 nan 8.230 nan 0.000 0.412 46 P HA 0.090 nan 4.420 nan 0.000 0.274 46 P C -0.606 176.726 177.300 0.055 0.000 1.231 46 P CA -0.349 62.782 63.100 0.052 0.000 0.790 46 P CB 1.143 32.861 31.700 0.030 0.000 0.951 47 S N 0.792 116.526 115.700 0.057 0.000 2.593 47 S HA 0.088 4.560 4.470 0.002 0.000 0.269 47 S C 1.407 176.039 174.600 0.052 0.000 1.334 47 S CA -0.548 57.690 58.200 0.062 0.000 1.015 47 S CB 0.088 63.329 63.200 0.069 0.000 0.912 47 S HN 0.213 nan 8.310 nan 0.000 0.541 48 V N 1.684 121.637 119.914 0.065 0.000 2.358 48 V HA -0.125 3.996 4.120 0.002 0.000 0.246 48 V C 2.748 178.888 176.094 0.075 0.000 1.047 48 V CA 1.752 64.091 62.300 0.066 0.000 1.035 48 V CB -0.872 31.018 31.823 0.112 0.000 0.658 48 V HN 0.844 nan 8.190 nan 0.000 0.452 49 Q N -0.652 119.202 119.800 0.090 0.000 2.311 49 Q HA -0.002 4.339 4.340 0.002 0.000 0.203 49 Q C 0.286 176.322 176.000 0.061 0.000 0.954 49 Q CA 0.743 56.596 55.803 0.083 0.000 0.885 49 Q CB 0.160 28.953 28.738 0.092 0.000 0.963 49 Q HN 0.575 nan 8.270 nan 0.000 0.471 50 D N -0.633 119.799 120.400 0.054 0.000 2.478 50 D HA 0.119 4.761 4.640 0.002 0.000 0.240 50 D C -2.184 174.138 176.300 0.036 0.000 1.364 50 D CA -1.779 52.246 54.000 0.042 0.000 0.987 50 D CB 1.670 42.495 40.800 0.041 0.000 1.328 50 D HN -0.194 nan 8.370 nan 0.000 0.584 51 P HA 0.002 nan 4.420 nan 0.000 0.230 51 P C 0.829 178.143 177.300 0.022 0.000 1.158 51 P CA 0.358 63.472 63.100 0.023 0.000 0.769 51 P CB 0.370 32.080 31.700 0.017 0.000 0.807 52 A N -0.403 122.431 122.820 0.022 0.000 2.218 52 A HA 0.024 4.346 4.320 0.002 0.000 0.209 52 A C 1.483 179.079 177.584 0.021 0.000 1.168 52 A CA -0.116 51.933 52.037 0.019 0.000 0.804 52 A CB -0.606 18.405 19.000 0.017 0.000 0.834 52 A HN 0.037 nan 8.150 nan 0.000 0.482 53 R N 1.506 122.022 120.500 0.027 0.000 2.207 53 R HA 0.264 4.606 4.340 0.002 0.000 0.334 53 R C -0.797 175.523 176.300 0.034 0.000 1.013 53 R CA -0.555 55.562 56.100 0.029 0.000 0.858 53 R CB 0.357 30.678 30.300 0.035 0.000 1.094 53 R HN 0.185 nan 8.270 nan 0.000 0.457 54 R N 4.825 125.340 120.500 0.026 0.000 2.428 54 R HA 0.418 4.760 4.340 0.002 0.000 0.294 54 R C -0.324 175.993 176.300 0.028 0.000 1.000 54 R CA -0.668 55.451 56.100 0.031 0.000 0.960 54 R CB 1.009 31.318 30.300 0.016 0.000 1.076 54 R HN 0.514 nan 8.270 nan 0.000 0.475 55 L N 0.820 122.079 121.223 0.061 0.000 2.354 55 L HA 0.579 4.920 4.340 0.002 0.000 0.269 55 L C 0.640 177.476 176.870 -0.056 0.000 1.005 55 L CA -0.709 54.161 54.840 0.051 0.000 0.819 55 L CB 2.203 44.359 42.059 0.160 0.000 1.311 55 L HN 0.782 nan 8.230 nan 0.000 0.423 56 T N -3.634 110.731 114.554 -0.315 0.000 2.831 56 T HA 0.229 4.580 4.350 0.002 0.000 0.287 56 T C 0.666 174.734 174.700 -1.054 0.000 1.070 56 T CA -0.590 60.998 62.100 -0.853 0.000 1.010 56 T CB 1.572 70.161 68.868 -0.465 0.000 1.264 56 T HN 0.683 nan 8.240 nan 0.000 0.532 57 E N 0.586 120.089 120.200 -1.161 0.000 2.265 57 E HA -0.102 4.250 4.350 0.002 0.000 0.196 57 E C 1.960 178.408 176.600 -0.254 0.000 0.996 57 E CA 1.474 57.590 56.400 -0.473 0.000 0.832 57 E CB -0.938 28.703 29.700 -0.098 0.000 0.756 57 E HN 0.752 nan 8.360 nan 0.000 0.491 58 A N 2.092 124.761 122.820 -0.251 0.000 1.940 58 A HA -0.191 4.130 4.320 0.002 0.000 0.219 58 A C 1.815 179.310 177.584 -0.149 0.000 1.176 58 A CA 1.681 53.626 52.037 -0.153 0.000 0.631 58 A CB -0.435 18.488 19.000 -0.129 0.000 0.814 58 A HN 0.179 nan 8.150 nan 0.000 0.446 59 D N -0.180 120.106 120.400 -0.190 0.000 2.350 59 D HA -0.034 4.607 4.640 0.002 0.000 0.216 59 D C 1.474 177.594 176.300 -0.301 0.000 0.968 59 D CA 0.657 54.548 54.000 -0.182 0.000 0.894 59 D CB -0.056 40.652 40.800 -0.154 0.000 0.909 59 D HN 0.482 nan 8.370 nan 0.000 0.520 60 L N 0.114 121.129 121.223 -0.346 0.000 2.591 60 L HA 0.074 4.415 4.340 0.002 0.000 0.228 60 L C 0.817 177.594 176.870 -0.154 0.000 1.133 60 L CA 0.360 54.901 54.840 -0.499 0.000 0.880 60 L CB 0.108 41.865 42.059 -0.503 0.000 1.033 60 L HN -0.236 nan 8.230 nan 0.000 0.450 61 K N -0.180 120.174 120.400 -0.076 0.000 2.098 61 K HA 0.535 4.857 4.320 0.002 0.000 0.261 61 K C 0.688 177.319 176.600 0.052 0.000 0.987 61 K CA 0.387 56.681 56.287 0.011 0.000 0.916 61 K CB 1.715 34.213 32.500 -0.003 0.000 1.039 61 K HN 0.032 nan 8.250 nan 0.000 0.455 62 G N 1.480 110.324 108.800 0.073 0.000 3.033 62 G HA2 -0.147 3.815 3.960 0.002 0.000 0.196 62 G HA3 -0.147 3.815 3.960 0.002 0.000 0.196 62 G C -0.467 174.483 174.900 0.084 0.000 1.078 62 G CA -0.472 44.672 45.100 0.073 0.000 0.805 62 G HN 0.453 nan 8.290 nan 0.000 0.472 63 K N 0.900 121.372 120.400 0.121 0.000 2.502 63 K HA 0.549 4.871 4.320 0.002 0.000 0.257 63 K C -3.058 173.627 176.600 0.141 0.000 0.938 63 K CA -2.004 54.349 56.287 0.110 0.000 0.819 63 K CB 3.174 35.740 32.500 0.109 0.000 1.333 63 K HN -0.030 nan 8.250 nan 0.000 0.434 64 P HA 0.117 nan 4.420 nan 0.000 0.268 64 P C -1.354 176.122 177.300 0.293 0.000 1.205 64 P CA -0.098 63.107 63.100 0.175 0.000 0.771 64 P CB 0.836 32.567 31.700 0.052 0.000 0.858 65 A N 2.627 125.628 122.820 0.303 0.000 2.610 65 A HA 0.674 4.995 4.320 0.002 0.000 0.291 65 A C -1.509 176.201 177.584 0.210 0.000 1.086 65 A CA -0.703 51.451 52.037 0.194 0.000 0.677 65 A CB 0.885 19.945 19.000 0.100 0.000 1.278 65 A HN 0.396 nan 8.150 nan 0.000 0.414 66 L N 0.643 121.926 121.223 0.101 0.000 2.322 66 L HA 0.656 4.998 4.340 0.002 0.000 0.279 66 L C -0.844 176.151 176.870 0.208 0.000 1.036 66 L CA -1.044 53.898 54.840 0.169 0.000 0.807 66 L CB 1.734 43.853 42.059 0.099 0.000 1.226 66 L HN 0.416 nan 8.230 nan 0.000 0.433 67 V N 2.525 122.630 119.914 0.318 0.000 2.350 67 V HA 0.302 4.423 4.120 0.002 0.000 0.285 67 V C -0.226 176.089 176.094 0.368 0.000 1.014 67 V CA -0.625 61.881 62.300 0.343 0.000 0.831 67 V CB 1.448 33.476 31.823 0.341 0.000 1.000 67 V HN 0.749 nan 8.190 nan 0.000 0.433 68 N N 4.009 122.895 118.700 0.309 0.000 2.417 68 N HA 0.455 5.196 4.740 0.002 0.000 0.274 68 N C -1.190 174.507 175.510 0.311 0.000 0.987 68 N CA -0.315 52.919 53.050 0.308 0.000 0.912 68 N CB 2.228 40.928 38.487 0.355 0.000 1.177 68 N HN 0.393 nan 8.380 nan 0.000 0.490 69 V N 5.592 125.663 119.914 0.262 0.000 2.407 69 V HA 0.511 4.633 4.120 0.002 0.000 0.278 69 V C -0.018 176.199 176.094 0.205 0.000 1.037 69 V CA -0.482 61.923 62.300 0.175 0.000 0.900 69 V CB 0.458 32.325 31.823 0.074 0.000 0.983 69 V HN 0.617 nan 8.190 nan 0.000 0.459 70 W N 3.254 124.504 121.300 -0.084 0.000 3.042 70 W HA 0.885 5.549 4.660 0.007 0.000 0.342 70 W C -0.472 175.805 176.519 -0.403 0.000 1.240 70 W CA -1.100 56.104 57.345 -0.234 0.000 1.166 70 W CB 1.823 31.195 29.460 -0.146 0.000 1.469 70 W HN 0.824 nan 8.180 nan 0.000 0.579 71 G N -0.145 108.222 108.800 -0.722 0.000 2.720 71 G HA2 0.390 4.352 3.960 0.002 0.000 0.295 71 G HA3 0.390 4.352 3.960 0.002 0.000 0.295 71 G C 0.253 174.458 174.900 -1.158 0.000 1.437 71 G CA -0.017 44.349 45.100 -1.223 0.000 0.886 71 G HN 0.816 nan 8.290 nan 0.000 0.509 72 T N -1.795 112.234 114.554 -0.876 0.000 3.007 72 T HA -0.109 4.242 4.350 0.002 0.000 0.270 72 T C 1.685 176.271 174.700 -0.189 0.000 1.107 72 T CA 1.780 63.533 62.100 -0.578 0.000 1.118 72 T CB -0.335 68.466 68.868 -0.112 0.000 0.889 72 T HN 0.781 nan 8.240 nan 0.000 0.506 73 W N 0.237 121.492 121.300 -0.075 0.000 2.937 73 W HA 0.366 5.027 4.660 0.001 0.000 0.245 73 W C 0.450 176.990 176.519 0.035 0.000 1.306 73 W CA -0.874 56.468 57.345 -0.005 0.000 1.470 73 W CB -1.046 28.395 29.460 -0.032 0.000 1.132 73 W HN 0.284 nan 8.180 nan 0.000 0.675 74 C N 4.694 123.802 119.300 -0.320 0.000 2.225 74 C HA 0.333 4.794 4.460 0.002 0.000 0.323 74 C C -0.577 174.413 174.990 -0.001 0.000 1.164 74 C CA -1.949 56.916 59.018 -0.255 0.000 1.565 74 C CB 0.087 27.320 27.740 -0.845 0.000 2.124 74 C HN -0.119 nan 8.230 nan 0.000 0.461 75 P HA -0.106 nan 4.420 nan 0.000 0.216 75 P C 1.719 179.086 177.300 0.111 0.000 1.150 75 P CA 1.437 64.613 63.100 0.126 0.000 0.837 75 P CB 0.181 31.947 31.700 0.110 0.000 0.786 76 S N -1.412 114.337 115.700 0.082 0.000 2.419 76 S HA -0.157 4.315 4.470 0.002 0.000 0.233 76 S C 1.922 176.580 174.600 0.096 0.000 1.016 76 S CA 1.178 59.422 58.200 0.072 0.000 0.974 76 S CB -1.243 61.989 63.200 0.053 0.000 0.786 76 S HN 0.276 nan 8.310 nan 0.000 0.492 77 C N 0.986 120.356 119.300 0.116 0.000 2.457 77 C HA 0.078 4.539 4.460 0.002 0.000 0.278 77 C C 2.712 177.926 174.990 0.374 0.000 1.309 77 C CA 0.218 59.371 59.018 0.225 0.000 1.735 77 C CB -1.087 26.760 27.740 0.179 0.000 1.992 77 C HN 0.572 nan 8.230 nan 0.000 0.493 78 R N 0.935 121.663 120.500 0.379 0.000 2.083 78 R HA -0.138 4.203 4.340 0.002 0.000 0.237 78 R C 2.011 178.350 176.300 0.065 0.000 1.137 78 R CA 1.765 57.961 56.100 0.160 0.000 0.951 78 R CB -0.346 30.008 30.300 0.090 0.000 0.851 78 R HN 0.378 nan 8.270 nan 0.000 0.434 79 V N 0.946 120.905 119.914 0.076 0.000 2.407 79 V HA -0.209 3.912 4.120 0.002 0.000 0.248 79 V C 2.192 178.311 176.094 0.041 0.000 1.055 79 V CA 2.089 64.413 62.300 0.040 0.000 1.049 79 V CB -0.475 31.372 31.823 0.039 0.000 0.662 79 V HN 0.468 nan 8.190 nan 0.000 0.455 80 E N -0.942 119.301 120.200 0.072 0.000 2.358 80 E HA -0.217 4.135 4.350 0.002 0.000 0.195 80 E C 2.041 178.645 176.600 0.007 0.000 1.010 80 E CA 0.525 56.950 56.400 0.041 0.000 0.856 80 E CB -0.031 29.705 29.700 0.060 0.000 0.795 80 E HN 0.773 nan 8.360 nan 0.000 0.504 81 H N 0.660 119.693 119.070 -0.061 0.000 2.319 81 H HA -0.072 4.485 4.556 0.002 0.000 0.299 81 H C -0.943 174.278 175.328 -0.178 0.000 1.092 81 H CA 2.430 58.395 56.048 -0.137 0.000 1.302 81 H CB -0.631 29.020 29.762 -0.185 0.000 1.373 81 H HN 0.218 nan 8.280 nan 0.000 0.497 82 P HA -0.132 nan 4.420 nan 0.000 0.216 82 P C 1.224 178.418 177.300 -0.177 0.000 1.150 82 P CA 1.732 64.759 63.100 -0.121 0.000 0.837 82 P CB 0.093 31.747 31.700 -0.077 0.000 0.786 83 E N -0.018 120.086 120.200 -0.161 0.000 2.072 83 E HA -0.144 4.208 4.350 0.002 0.000 0.191 83 E C 1.867 178.298 176.600 -0.283 0.000 0.985 83 E CA 1.118 57.405 56.400 -0.189 0.000 0.801 83 E CB -1.166 28.457 29.700 -0.128 0.000 0.750 83 E HN 0.116 nan 8.360 nan 0.000 0.452 84 L N 0.016 121.045 121.223 -0.323 0.000 2.046 84 L HA -0.169 4.172 4.340 0.002 0.000 0.208 84 L C 2.464 179.064 176.870 -0.450 0.000 1.077 84 L CA 1.723 56.314 54.840 -0.414 0.000 0.747 84 L CB -0.887 40.863 42.059 -0.515 0.000 0.896 84 L HN 0.217 nan 8.230 nan 0.000 0.432 85 T N -0.824 113.459 114.554 -0.451 0.000 2.684 85 T HA -0.248 4.103 4.350 0.002 0.000 0.267 85 T C 2.017 176.544 174.700 -0.289 0.000 1.036 85 T CA 1.418 63.300 62.100 -0.364 0.000 1.148 85 T CB -0.244 68.444 68.868 -0.300 0.000 0.863 85 T HN 0.238 nan 8.240 nan 0.000 0.436 86 R N 0.451 120.790 120.500 -0.269 0.000 2.096 86 R HA -0.058 4.283 4.340 0.002 0.000 0.240 86 R C 2.385 178.502 176.300 -0.305 0.000 1.139 86 R CA 1.314 57.268 56.100 -0.244 0.000 0.952 86 R CB -0.455 29.713 30.300 -0.219 0.000 0.854 86 R HN 0.376 nan 8.270 nan 0.000 0.436 87 L N -0.311 120.662 121.223 -0.417 0.000 2.056 87 L HA -0.121 4.221 4.340 0.002 0.000 0.207 87 L C 2.684 179.315 176.870 -0.398 0.000 1.078 87 L CA 1.239 55.750 54.840 -0.547 0.000 0.749 87 L CB -0.564 41.039 42.059 -0.760 0.000 0.901 87 L HN 0.321 nan 8.230 nan 0.000 0.433 88 A N 0.079 122.694 122.820 -0.342 0.000 1.908 88 A HA -0.235 4.087 4.320 0.002 0.000 0.218 88 A C 2.108 179.578 177.584 -0.191 0.000 1.181 88 A CA 1.712 53.593 52.037 -0.260 0.000 0.627 88 A CB -0.494 18.347 19.000 -0.264 0.000 0.818 88 A HN 0.465 nan 8.150 nan 0.000 0.445 89 E N -0.323 119.765 120.200 -0.187 0.000 2.267 89 E HA -0.199 4.152 4.350 0.002 0.000 0.197 89 E C 1.498 178.032 176.600 -0.110 0.000 0.998 89 E CA 1.145 57.465 56.400 -0.134 0.000 0.830 89 E CB -0.128 29.494 29.700 -0.129 0.000 0.751 89 E HN 0.749 nan 8.360 nan 0.000 0.491 90 Q N -0.829 118.889 119.800 -0.135 0.000 2.246 90 Q HA 0.145 4.486 4.340 0.002 0.000 0.202 90 Q C 0.742 176.716 176.000 -0.044 0.000 0.883 90 Q CA 0.316 56.067 55.803 -0.087 0.000 0.952 90 Q CB 1.117 29.792 28.738 -0.105 0.000 1.078 90 Q HN 0.362 nan 8.270 nan 0.000 0.493 91 G N 0.266 109.030 108.800 -0.060 0.000 2.175 91 G HA2 -0.238 3.723 3.960 0.002 0.000 0.244 91 G HA3 -0.238 3.723 3.960 0.002 0.000 0.244 91 G C 0.155 175.057 174.900 0.003 0.000 0.982 91 G CA -0.145 44.948 45.100 -0.012 0.000 0.641 91 G HN 0.231 nan 8.290 nan 0.000 0.527 92 V N 1.796 121.651 119.914 -0.097 0.000 2.439 92 V HA 0.374 4.495 4.120 0.002 0.000 0.271 92 V C 1.215 177.212 176.094 -0.161 0.000 1.040 92 V CA -0.440 61.768 62.300 -0.152 0.000 1.002 92 V CB 1.482 33.021 31.823 -0.473 0.000 1.000 92 V HN 0.259 nan 8.190 nan 0.000 0.477 93 V N 7.665 127.523 119.914 -0.094 0.000 2.521 93 V HA 0.260 4.382 4.120 0.002 0.000 0.286 93 V C 0.139 176.029 176.094 -0.340 0.000 1.034 93 V CA 0.328 62.495 62.300 -0.222 0.000 1.045 93 V CB 0.578 32.281 31.823 -0.200 0.000 0.974 93 V HN 0.637 nan 8.190 nan 0.000 0.480 94 I N 5.675 126.017 120.570 -0.381 0.000 2.499 94 I HA 0.458 4.630 4.170 0.002 0.000 0.288 94 I C -1.165 174.843 176.117 -0.182 0.000 1.048 94 I CA -0.661 60.498 61.300 -0.236 0.000 1.062 94 I CB 1.881 39.816 38.000 -0.109 0.000 1.238 94 I HN 0.422 nan 8.210 nan 0.000 0.426 95 Y N 3.161 123.571 120.300 0.183 0.000 2.409 95 Y HA 0.712 5.265 4.550 0.005 0.000 0.339 95 Y C 0.709 176.644 175.900 0.058 0.000 1.033 95 Y CA -1.122 57.054 58.100 0.128 0.000 1.094 95 Y CB 1.988 40.464 38.460 0.027 0.000 1.210 95 Y HN 0.539 nan 8.280 nan 0.000 0.456 96 G N 2.640 111.422 108.800 -0.030 0.000 2.416 96 G HA2 0.642 4.604 3.960 0.002 0.000 0.324 96 G HA3 0.642 4.604 3.960 0.002 0.000 0.324 96 G C -1.157 173.716 174.900 -0.045 0.000 1.194 96 G CA -0.696 44.174 45.100 -0.384 0.000 0.922 96 G HN 0.595 nan 8.290 nan 0.000 0.467 97 I N 2.386 122.972 120.570 0.027 0.000 2.328 97 I HA 0.170 4.341 4.170 0.002 0.000 0.287 97 I C 0.176 176.114 176.117 -0.299 0.000 1.012 97 I CA -0.638 60.615 61.300 -0.079 0.000 1.195 97 I CB 1.481 39.464 38.000 -0.028 0.000 1.350 97 I HN 0.441 nan 8.210 nan 0.000 0.464 98 N N 6.849 125.258 118.700 -0.485 0.000 2.439 98 N HA 0.049 4.791 4.740 0.002 0.000 0.243 98 N C -1.360 173.882 175.510 -0.448 0.000 1.088 98 N CA -0.286 52.186 53.050 -0.963 0.000 0.940 98 N CB 0.596 38.547 38.487 -0.893 0.000 1.180 98 N HN 0.462 nan 8.380 nan 0.000 0.505 99 Y N 4.455 124.490 120.300 -0.442 0.000 2.341 99 Y HA 0.167 4.717 4.550 0.001 0.000 0.340 99 Y C 0.320 176.250 175.900 0.051 0.000 0.997 99 Y CA -0.335 57.692 58.100 -0.122 0.000 1.149 99 Y CB 0.556 39.020 38.460 0.006 0.000 1.171 99 Y HN 0.528 nan 8.280 nan 0.000 0.494 100 K N 3.524 123.607 120.400 -0.528 0.000 3.156 100 K HA -0.282 4.040 4.320 0.002 0.000 0.266 100 K C -0.957 175.545 176.600 -0.164 0.000 0.966 100 K CA 1.207 57.213 56.287 -0.469 0.000 0.719 100 K CB -0.861 31.176 32.500 -0.771 0.000 1.333 100 K HN 0.694 nan 8.250 nan 0.000 0.468 101 D N 0.214 120.556 120.400 -0.097 0.000 2.467 101 D HA 0.180 4.821 4.640 0.002 0.000 0.245 101 D C -0.969 175.297 176.300 -0.058 0.000 1.038 101 D CA -0.683 53.314 54.000 -0.005 0.000 1.038 101 D CB 1.215 41.912 40.800 -0.172 0.000 1.278 101 D HN 0.098 nan 8.370 nan 0.000 0.564 102 D N 0.696 121.084 120.400 -0.020 0.000 2.336 102 D HA -0.006 4.635 4.640 0.002 0.000 0.249 102 D C 1.004 177.289 176.300 -0.025 0.000 1.213 102 D CA 0.008 54.000 54.000 -0.014 0.000 0.870 102 D CB 0.396 41.210 40.800 0.023 0.000 1.076 102 D HN 0.355 nan 8.370 nan 0.000 0.483 103 N N 3.599 122.283 118.700 -0.028 0.000 2.104 103 N HA -0.240 4.502 4.740 0.002 0.000 0.190 103 N C 1.454 176.980 175.510 0.027 0.000 1.024 103 N CA 1.375 54.415 53.050 -0.015 0.000 0.853 103 N CB 0.141 38.620 38.487 -0.013 0.000 1.008 103 N HN 0.499 nan 8.380 nan 0.000 0.424 104 A N 0.930 123.770 122.820 0.034 0.000 1.908 104 A HA -0.025 4.296 4.320 0.002 0.000 0.218 104 A C 2.441 180.076 177.584 0.086 0.000 1.181 104 A CA 1.983 54.053 52.037 0.056 0.000 0.627 104 A CB -0.957 18.070 19.000 0.045 0.000 0.818 104 A HN 0.507 nan 8.150 nan 0.000 0.445 105 A N -0.211 122.660 122.820 0.085 0.000 1.898 105 A HA 0.184 4.506 4.320 0.002 0.000 0.216 105 A C 2.528 180.230 177.584 0.195 0.000 1.181 105 A CA 2.067 54.183 52.037 0.131 0.000 0.620 105 A CB -1.082 17.983 19.000 0.109 0.000 0.819 105 A HN 1.095 nan 8.150 nan 0.000 0.442 106 A N -0.016 122.879 122.820 0.125 0.000 1.908 106 A HA -0.142 4.179 4.320 0.002 0.000 0.218 106 A C 2.127 179.918 177.584 0.344 0.000 1.181 106 A CA 1.661 53.823 52.037 0.207 0.000 0.627 106 A CB -0.658 18.326 19.000 -0.027 0.000 0.818 106 A HN 0.503 nan 8.150 nan 0.000 0.445 107 I N -0.580 120.120 120.570 0.217 0.000 2.179 107 I HA -0.293 3.878 4.170 0.002 0.000 0.242 107 I C 2.555 178.797 176.117 0.209 0.000 1.088 107 I CA 1.662 63.081 61.300 0.199 0.000 1.357 107 I CB -0.255 37.821 38.000 0.128 0.000 1.051 107 I HN 0.290 nan 8.210 nan 0.000 0.409 108 K N -0.071 120.446 120.400 0.195 0.000 2.032 108 K HA -0.261 4.061 4.320 0.002 0.000 0.209 108 K C 2.062 178.788 176.600 0.211 0.000 1.048 108 K CA 1.808 58.196 56.287 0.168 0.000 0.927 108 K CB -0.424 32.164 32.500 0.147 0.000 0.712 108 K HN 0.494 nan 8.250 nan 0.000 0.441 109 W N 1.899 123.243 121.300 0.073 0.000 2.338 109 W HA -0.187 4.477 4.660 0.006 0.000 0.304 109 W C 1.413 177.915 176.519 -0.029 0.000 1.212 109 W CA 1.299 58.656 57.345 0.020 0.000 1.264 109 W CB -0.359 29.182 29.460 0.134 0.000 1.142 109 W HN 0.034 nan 8.180 nan 0.000 0.512 110 L N 0.300 121.758 121.223 0.391 0.000 2.376 110 L HA -0.153 4.188 4.340 0.002 0.000 0.219 110 L C 1.851 178.800 176.870 0.131 0.000 1.133 110 L CA 1.126 56.124 54.840 0.263 0.000 0.816 110 L CB -0.710 41.532 42.059 0.306 0.000 0.933 110 L HN 0.039 nan 8.230 nan 0.000 0.449 111 N N -0.702 118.061 118.700 0.104 0.000 2.439 111 N HA -0.070 4.671 4.740 0.002 0.000 0.176 111 N C 1.893 177.403 175.510 -0.001 0.000 1.029 111 N CA 0.817 53.899 53.050 0.053 0.000 0.886 111 N CB 0.167 38.691 38.487 0.061 0.000 1.057 111 N HN 0.299 nan 8.380 nan 0.000 0.437 112 E N 0.444 120.625 120.200 -0.033 0.000 2.447 112 E HA 0.120 4.471 4.350 0.002 0.000 0.195 112 E C 0.238 176.739 176.600 -0.163 0.000 1.028 112 E CA 0.484 56.833 56.400 -0.085 0.000 0.876 112 E CB 0.121 29.772 29.700 -0.082 0.000 0.885 112 E HN 0.013 nan 8.360 nan 0.000 0.500 113 L N -0.134 120.955 121.223 -0.224 0.000 2.322 113 L HA 0.528 4.869 4.340 0.002 0.000 0.269 113 L C 0.658 177.461 176.870 -0.112 0.000 1.012 113 L CA -1.341 53.320 54.840 -0.299 0.000 0.815 113 L CB 1.091 42.702 42.059 -0.748 0.000 1.295 113 L HN 0.428 nan 8.230 nan 0.000 0.438 114 H N 0.634 119.677 119.070 -0.046 0.000 3.291 114 H HA 0.148 4.706 4.556 0.002 0.000 0.256 114 H C 0.299 175.624 175.328 -0.005 0.000 1.315 114 H CA -0.253 55.780 56.048 -0.026 0.000 1.521 114 H CB -0.760 28.964 29.762 -0.062 0.000 1.621 114 H HN 0.556 nan 8.280 nan 0.000 0.498 115 N N 4.536 123.231 118.700 -0.008 0.000 2.417 115 N HA -0.013 4.728 4.740 0.002 0.000 0.272 115 N C -1.050 174.341 175.510 -0.198 0.000 1.304 115 N CA -1.570 51.459 53.050 -0.036 0.000 0.906 115 N CB 1.208 39.726 38.487 0.053 0.000 1.135 115 N HN 0.556 nan 8.380 nan 0.000 0.483 116 P HA 0.045 nan 4.420 nan 0.000 0.255 116 P C -0.708 176.339 177.300 -0.423 0.000 1.248 116 P CA 0.350 63.123 63.100 -0.546 0.000 0.807 116 P CB 0.061 31.266 31.700 -0.826 0.000 1.150 117 Y N 0.001 120.247 120.300 -0.089 0.000 2.330 117 Y HA 0.245 4.798 4.550 0.006 0.000 0.336 117 Y C 1.971 177.883 175.900 0.021 0.000 1.036 117 Y CA -0.952 57.128 58.100 -0.033 0.000 1.125 117 Y CB 1.634 40.115 38.460 0.036 0.000 1.194 117 Y HN -0.322 nan 8.280 nan 0.000 0.469 118 L N 3.033 124.368 121.223 0.187 0.000 2.217 118 L HA 0.051 4.392 4.340 0.002 0.000 0.211 118 L C -0.081 176.958 176.870 0.281 0.000 1.107 118 L CA 1.020 55.973 54.840 0.189 0.000 0.783 118 L CB -0.121 42.023 42.059 0.140 0.000 0.919 118 L HN 0.511 nan 8.230 nan 0.000 0.442 119 L N -1.413 120.039 121.223 0.382 0.000 2.434 119 L HA 0.378 4.720 4.340 0.002 0.000 0.260 119 L C -0.719 176.286 176.870 0.224 0.000 0.983 119 L CA -0.234 54.770 54.840 0.274 0.000 0.820 119 L CB 2.388 44.574 42.059 0.212 0.000 1.361 119 L HN -0.269 nan 8.230 nan 0.000 0.410 120 S N 2.781 118.577 115.700 0.160 0.000 2.733 120 S HA 0.595 5.066 4.470 0.002 0.000 0.307 120 S C -0.480 174.169 174.600 0.081 0.000 1.127 120 S CA -0.389 57.886 58.200 0.125 0.000 1.097 120 S CB 0.841 64.165 63.200 0.207 0.000 1.003 120 S HN 0.324 nan 8.310 nan 0.000 0.477 121 I N 2.378 122.961 120.570 0.022 0.000 2.331 121 I HA 0.277 4.448 4.170 0.002 0.000 0.292 121 I C 0.568 176.644 176.117 -0.068 0.000 0.998 121 I CA -0.240 61.049 61.300 -0.018 0.000 1.267 121 I CB 1.528 39.461 38.000 -0.112 0.000 1.386 121 I HN 0.446 nan 8.210 nan 0.000 0.476 122 S N 4.320 119.992 115.700 -0.046 0.000 2.400 122 S HA 0.112 4.583 4.470 0.002 0.000 0.295 122 S C -0.139 174.407 174.600 -0.091 0.000 1.113 122 S CA -0.512 57.637 58.200 -0.085 0.000 1.064 122 S CB -0.064 63.106 63.200 -0.051 0.000 0.990 122 S HN 0.535 nan 8.310 nan 0.000 0.502 123 D N 4.434 124.758 120.400 -0.127 0.000 2.781 123 D HA 0.482 5.123 4.640 0.002 0.000 0.254 123 D C 1.039 177.241 176.300 -0.163 0.000 1.213 123 D CA -0.242 53.694 54.000 -0.106 0.000 0.994 123 D CB 0.274 41.047 40.800 -0.045 0.000 1.019 123 D HN 0.548 nan 8.370 nan 0.000 0.514 124 A N 1.396 124.130 122.820 -0.143 0.000 1.969 124 A HA -0.118 4.204 4.320 0.002 0.000 0.218 124 A C 1.610 179.075 177.584 -0.199 0.000 1.169 124 A CA 1.064 53.001 52.037 -0.167 0.000 0.635 124 A CB 0.088 19.021 19.000 -0.111 0.000 0.810 124 A HN 0.321 nan 8.150 nan 0.000 0.445 125 D N -1.481 118.824 120.400 -0.159 0.000 2.339 125 D HA 0.237 4.878 4.640 0.002 0.000 0.217 125 D C 1.325 177.514 176.300 -0.185 0.000 1.050 125 D CA 0.965 54.874 54.000 -0.153 0.000 0.856 125 D CB 0.133 40.881 40.800 -0.086 0.000 0.922 125 D HN 0.554 nan 8.370 nan 0.000 0.518 126 G N 1.513 110.173 108.800 -0.233 0.000 2.153 126 G HA2 -0.371 3.590 3.960 0.002 0.000 0.252 126 G HA3 -0.371 3.590 3.960 0.002 0.000 0.252 126 G C 1.340 176.281 174.900 0.067 0.000 0.994 126 G CA 1.249 46.260 45.100 -0.148 0.000 0.698 126 G HN 0.404 nan 8.290 nan 0.000 0.521 127 T N -2.162 112.402 114.554 0.016 0.000 2.833 127 T HA 0.006 4.357 4.350 0.002 0.000 0.269 127 T C 2.288 177.015 174.700 0.045 0.000 1.054 127 T CA 1.715 63.835 62.100 0.034 0.000 1.135 127 T CB -0.049 68.832 68.868 0.022 0.000 0.869 127 T HN 0.796 nan 8.240 nan 0.000 0.466 128 L N 2.206 123.451 121.223 0.036 0.000 2.044 128 L HA 0.357 4.698 4.340 0.002 0.000 0.205 128 L C 2.725 179.590 176.870 -0.008 0.000 1.075 128 L CA 2.009 56.842 54.840 -0.012 0.000 0.747 128 L CB -1.381 40.598 42.059 -0.133 0.000 0.903 128 L HN 0.334 nan 8.230 nan 0.000 0.435 129 G N 0.018 108.884 108.800 0.111 0.000 2.469 129 G HA2 -0.337 3.625 3.960 0.002 0.000 0.219 129 G HA3 -0.337 3.625 3.960 0.002 0.000 0.219 129 G C 1.621 176.559 174.900 0.064 0.000 1.150 129 G CA 1.187 46.340 45.100 0.088 0.000 0.763 129 G HN 0.447 nan 8.290 nan 0.000 0.561 130 L N 0.925 122.214 121.223 0.110 0.000 2.012 130 L HA -0.073 4.269 4.340 0.002 0.000 0.210 130 L C 2.056 178.934 176.870 0.012 0.000 1.073 130 L CA 2.429 57.308 54.840 0.065 0.000 0.748 130 L CB -0.516 41.578 42.059 0.058 0.000 0.891 130 L HN 0.099 nan 8.230 nan 0.000 0.431 131 D N -0.603 119.786 120.400 -0.018 0.000 2.178 131 D HA -0.122 4.519 4.640 0.002 0.000 0.202 131 D C 2.228 178.464 176.300 -0.107 0.000 0.974 131 D CA 1.301 55.266 54.000 -0.059 0.000 0.841 131 D CB -0.069 40.687 40.800 -0.073 0.000 0.953 131 D HN 0.399 nan 8.370 nan 0.000 0.478 132 L N -0.524 120.620 121.223 -0.132 0.000 2.492 132 L HA 0.129 4.470 4.340 0.002 0.000 0.223 132 L C 1.322 178.216 176.870 0.040 0.000 1.132 132 L CA 0.429 55.179 54.840 -0.149 0.000 0.850 132 L CB -0.110 41.802 42.059 -0.245 0.000 0.966 132 L HN 0.092 nan 8.230 nan 0.000 0.454 133 G N 0.633 109.455 108.800 0.037 0.000 2.182 133 G HA2 -0.234 3.727 3.960 0.002 0.000 0.248 133 G HA3 -0.234 3.727 3.960 0.002 0.000 0.248 133 G C 0.106 175.096 174.900 0.150 0.000 1.042 133 G CA 0.013 45.161 45.100 0.080 0.000 0.775 133 G HN 0.089 nan 8.290 nan 0.000 0.501 134 V N 0.375 120.332 119.914 0.072 0.000 2.614 134 V HA 0.446 4.567 4.120 0.002 0.000 0.291 134 V C 0.908 177.051 176.094 0.081 0.000 1.049 134 V CA 0.995 63.281 62.300 -0.023 0.000 1.038 134 V CB 0.702 32.295 31.823 -0.382 0.000 0.980 134 V HN 0.691 nan 8.190 nan 0.000 0.481 135 Y N 2.371 122.623 120.300 -0.081 0.000 2.779 135 Y HA 0.759 5.309 4.550 0.000 0.000 0.251 135 Y C 0.354 176.273 175.900 0.031 0.000 1.145 135 Y CA 0.027 58.121 58.100 -0.009 0.000 1.201 135 Y CB 0.504 38.979 38.460 0.024 0.000 1.281 135 Y HN 0.729 nan 8.280 nan 0.000 0.563 136 G N 0.548 109.220 108.800 -0.212 0.000 2.325 136 G HA2 0.610 4.572 3.960 0.002 0.000 0.295 136 G HA3 0.610 4.572 3.960 0.002 0.000 0.295 136 G C -1.970 172.952 174.900 0.036 0.000 1.274 136 G CA -0.350 44.734 45.100 -0.027 0.000 0.857 136 G HN 0.715 nan 8.290 nan 0.000 0.499 137 A N -0.306 122.602 122.820 0.147 0.000 2.594 137 A HA 0.977 5.299 4.320 0.002 0.000 0.291 137 A C -3.025 174.557 177.584 -0.003 0.000 1.105 137 A CA -1.108 50.947 52.037 0.029 0.000 0.694 137 A CB 1.842 20.804 19.000 -0.062 0.000 1.291 137 A HN 0.730 nan 8.150 nan 0.000 0.410 138 P HA 0.512 nan 4.420 nan 0.000 0.276 138 P C -0.975 176.322 177.300 -0.005 0.000 1.244 138 P CA -0.009 63.106 63.100 0.025 0.000 0.801 138 P CB 1.033 32.775 31.700 0.070 0.000 1.006 139 E N -0.312 119.896 120.200 0.012 0.000 2.293 139 E HA 0.511 4.862 4.350 0.002 0.000 0.270 139 E C -0.983 175.637 176.600 0.034 0.000 0.879 139 E CA -0.699 55.681 56.400 -0.033 0.000 0.756 139 E CB 2.126 31.781 29.700 -0.075 0.000 1.208 139 E HN 0.276 nan 8.360 nan 0.000 0.428 140 T N 1.720 116.249 114.554 -0.042 0.000 2.879 140 T HA 0.393 4.744 4.350 0.002 0.000 0.290 140 T C -1.344 173.332 174.700 -0.039 0.000 0.993 140 T CA -0.616 61.528 62.100 0.072 0.000 0.975 140 T CB 0.394 69.330 68.868 0.113 0.000 0.981 140 T HN 0.240 nan 8.240 nan 0.000 0.439 141 Y N 1.798 122.212 120.300 0.190 0.000 2.361 141 Y HA 0.634 5.187 4.550 0.005 0.000 0.332 141 Y C -0.058 175.987 175.900 0.242 0.000 1.101 141 Y CA -1.289 56.940 58.100 0.216 0.000 1.137 141 Y CB 1.200 39.830 38.460 0.284 0.000 1.207 141 Y HN 0.447 nan 8.280 nan 0.000 0.463 142 L N 6.090 127.542 121.223 0.381 0.000 2.264 142 L HA 0.597 4.939 4.340 0.002 0.000 0.289 142 L C -0.598 176.478 176.870 0.343 0.000 1.044 142 L CA -0.530 54.515 54.840 0.342 0.000 0.807 142 L CB 0.150 42.388 42.059 0.297 0.000 1.192 142 L HN 0.560 nan 8.230 nan 0.000 0.425 143 I N 1.194 121.956 120.570 0.320 0.000 2.603 143 I HA 0.661 4.832 4.170 0.002 0.000 0.300 143 I C -0.661 175.591 176.117 0.226 0.000 1.017 143 I CA -0.839 60.628 61.300 0.278 0.000 1.098 143 I CB 1.817 39.982 38.000 0.274 0.000 1.279 143 I HN 0.649 nan 8.210 nan 0.000 0.437 144 D N 3.724 124.231 120.400 0.177 0.000 2.478 144 D HA 0.307 4.949 4.640 0.002 0.000 0.269 144 D C 1.228 177.600 176.300 0.119 0.000 1.232 144 D CA -0.080 53.998 54.000 0.130 0.000 1.059 144 D CB 0.666 41.524 40.800 0.096 0.000 1.104 144 D HN 0.697 nan 8.370 nan 0.000 0.566 145 K N -0.702 119.750 120.400 0.086 0.000 2.286 145 K HA -0.187 4.134 4.320 0.002 0.000 0.203 145 K C 1.988 178.630 176.600 0.071 0.000 1.045 145 K CA 1.869 58.202 56.287 0.077 0.000 0.935 145 K CB -1.038 31.492 32.500 0.050 0.000 0.737 145 K HN 0.518 nan 8.250 nan 0.000 0.460 146 Q N -1.744 118.098 119.800 0.071 0.000 2.360 146 Q HA 0.300 4.641 4.340 0.002 0.000 0.202 146 Q C 1.245 177.292 176.000 0.078 0.000 0.915 146 Q CA 0.739 56.580 55.803 0.063 0.000 0.943 146 Q CB 0.526 29.297 28.738 0.056 0.000 1.064 146 Q HN 0.759 nan 8.270 nan 0.000 0.511 147 G N 0.040 108.901 108.800 0.101 0.000 2.143 147 G HA2 -0.228 3.733 3.960 0.002 0.000 0.249 147 G HA3 -0.228 3.733 3.960 0.002 0.000 0.249 147 G C -0.045 174.967 174.900 0.188 0.000 0.981 147 G CA -0.158 45.020 45.100 0.130 0.000 0.665 147 G HN 0.234 nan 8.290 nan 0.000 0.528 148 I N 1.337 122.000 120.570 0.155 0.000 2.496 148 I HA 0.304 4.476 4.170 0.002 0.000 0.285 148 I C 1.354 177.588 176.117 0.196 0.000 1.080 148 I CA -1.331 60.063 61.300 0.155 0.000 1.404 148 I CB 0.657 38.724 38.000 0.112 0.000 1.403 148 I HN 0.053 nan 8.210 nan 0.000 0.539 149 I N 7.324 128.019 120.570 0.208 0.000 2.533 149 I HA 0.059 4.230 4.170 0.002 0.000 0.284 149 I C 1.331 177.573 176.117 0.208 0.000 1.109 149 I CA 0.083 61.534 61.300 0.251 0.000 1.412 149 I CB 0.533 38.679 38.000 0.243 0.000 1.396 149 I HN 0.496 nan 8.210 nan 0.000 0.543 150 R N 3.372 124.013 120.500 0.235 0.000 2.394 150 R HA 0.268 4.609 4.340 0.002 0.000 0.220 150 R C -0.258 176.195 176.300 0.255 0.000 0.887 150 R CA -0.155 56.066 56.100 0.201 0.000 1.034 150 R CB 0.257 30.661 30.300 0.173 0.000 1.179 150 R HN 0.640 nan 8.270 nan 0.000 0.561 151 H N -0.395 118.756 119.070 0.135 0.000 3.068 151 H HA 0.395 4.953 4.556 0.003 0.000 0.342 151 H C -1.614 173.745 175.328 0.052 0.000 1.284 151 H CA -0.674 55.422 56.048 0.079 0.000 1.181 151 H CB 1.809 31.602 29.762 0.052 0.000 1.898 151 H HN -0.212 nan 8.280 nan 0.000 0.540 152 K N 4.228 124.369 120.400 -0.432 0.000 2.443 152 K HA 0.441 4.762 4.320 0.002 0.000 0.252 152 K C -1.476 174.908 176.600 -0.361 0.000 0.933 152 K CA -0.776 55.252 56.287 -0.431 0.000 0.792 152 K CB 1.184 33.358 32.500 -0.544 0.000 1.185 152 K HN 0.432 nan 8.250 nan 0.000 0.425 153 I N 4.239 124.687 120.570 -0.202 0.000 2.404 153 I HA 0.285 4.457 4.170 0.002 0.000 0.293 153 I C -0.242 175.807 176.117 -0.114 0.000 0.992 153 I CA -0.935 60.317 61.300 -0.079 0.000 1.149 153 I CB 1.556 39.578 38.000 0.036 0.000 1.315 153 I HN 0.328 nan 8.210 nan 0.000 0.446 154 V N 5.280 125.150 119.914 -0.074 0.000 2.394 154 V HA 0.825 4.946 4.120 0.002 0.000 0.282 154 V C 0.555 176.626 176.094 -0.038 0.000 1.031 154 V CA 0.007 62.265 62.300 -0.071 0.000 0.881 154 V CB 0.855 32.661 31.823 -0.028 0.000 0.982 154 V HN 1.107 nan 8.190 nan 0.000 0.451 155 G N 3.640 112.412 108.800 -0.046 0.000 2.712 155 G HA2 -0.080 3.881 3.960 0.002 0.000 0.683 155 G HA3 -0.080 3.881 3.960 0.002 0.000 0.683 155 G C -0.592 174.316 174.900 0.013 0.000 1.320 155 G CA -0.679 44.413 45.100 -0.013 0.000 0.847 155 G HN 0.864 nan 8.290 nan 0.000 0.553 156 V N -0.062 119.866 119.914 0.025 0.000 2.625 156 V HA 0.194 4.316 4.120 0.002 0.000 0.305 156 V C 1.326 177.445 176.094 0.042 0.000 1.055 156 V CA 0.254 62.575 62.300 0.035 0.000 1.209 156 V CB 0.936 32.780 31.823 0.035 0.000 0.877 156 V HN 0.915 nan 8.190 nan 0.000 0.489 157 V N 6.200 126.143 119.914 0.048 0.000 2.385 157 V HA 0.316 4.437 4.120 0.002 0.000 0.269 157 V C 0.173 176.295 176.094 0.047 0.000 1.043 157 V CA -0.523 61.818 62.300 0.068 0.000 0.906 157 V CB 1.207 33.084 31.823 0.090 0.000 0.995 157 V HN 1.099 nan 8.190 nan 0.000 0.467 158 D N 3.248 123.684 120.400 0.060 0.000 2.616 158 D HA 0.249 4.890 4.640 0.002 0.000 0.260 158 D C 0.769 177.117 176.300 0.080 0.000 1.158 158 D CA -0.736 53.289 54.000 0.042 0.000 1.085 158 D CB 0.982 41.801 40.800 0.031 0.000 1.222 158 D HN 0.290 nan 8.370 nan 0.000 0.626 159 Q N -0.835 119.001 119.800 0.061 0.000 2.124 159 Q HA -0.122 4.219 4.340 0.002 0.000 0.202 159 Q C 2.245 178.326 176.000 0.135 0.000 0.977 159 Q CA 2.701 58.564 55.803 0.101 0.000 0.850 159 Q CB -0.393 28.377 28.738 0.053 0.000 0.901 159 Q HN 0.637 nan 8.270 nan 0.000 0.429 160 K N 0.413 120.863 120.400 0.082 0.000 2.057 160 K HA -0.069 4.253 4.320 0.002 0.000 0.206 160 K C 2.047 178.682 176.600 0.058 0.000 1.050 160 K CA 1.439 57.762 56.287 0.059 0.000 0.935 160 K CB -1.147 31.375 32.500 0.037 0.000 0.715 160 K HN 0.086 nan 8.250 nan 0.000 0.439 161 V N -0.244 119.716 119.914 0.076 0.000 2.287 161 V HA -0.277 3.845 4.120 0.002 0.000 0.248 161 V C 2.195 178.343 176.094 0.090 0.000 1.053 161 V CA 1.902 64.246 62.300 0.074 0.000 1.027 161 V CB -0.672 31.203 31.823 0.086 0.000 0.646 161 V HN 0.802 nan 8.190 nan 0.000 0.447 162 W N 1.406 122.689 121.300 -0.029 0.000 2.333 162 W HA -0.263 4.398 4.660 0.001 0.000 0.316 162 W C 2.705 179.201 176.519 -0.037 0.000 1.215 162 W CA 2.269 59.587 57.345 -0.045 0.000 1.278 162 W CB -0.289 29.132 29.460 -0.064 0.000 1.154 162 W HN 0.158 nan 8.180 nan 0.000 0.486 163 R N 0.521 120.978 120.500 -0.072 0.000 2.081 163 R HA -0.178 4.163 4.340 0.002 0.000 0.235 163 R C 2.169 178.346 176.300 -0.204 0.000 1.131 163 R CA 2.194 58.200 56.100 -0.156 0.000 0.960 163 R CB -0.367 29.941 30.300 0.012 0.000 0.856 163 R HN 0.260 nan 8.270 nan 0.000 0.436 164 E N -0.859 119.259 120.200 -0.136 0.000 2.216 164 E HA -0.069 4.282 4.350 0.002 0.000 0.192 164 E C 1.751 178.255 176.600 -0.160 0.000 0.973 164 E CA 0.653 56.982 56.400 -0.118 0.000 0.851 164 E CB 0.405 30.071 29.700 -0.056 0.000 0.804 164 E HN 0.432 nan 8.360 nan 0.000 0.477 165 Q N -0.543 119.149 119.800 -0.180 0.000 2.316 165 Q HA 0.214 4.555 4.340 0.002 0.000 0.235 165 Q C 1.612 177.400 176.000 -0.354 0.000 0.863 165 Q CA 0.179 55.862 55.803 -0.200 0.000 0.939 165 Q CB 0.988 29.698 28.738 -0.047 0.000 1.108 165 Q HN 0.168 nan 8.270 nan 0.000 0.522 166 L N -1.105 119.868 121.223 -0.417 0.000 2.641 166 L HA 0.316 4.658 4.340 0.002 0.000 0.207 166 L C 2.189 178.618 176.870 -0.735 0.000 1.049 166 L CA 0.577 55.111 54.840 -0.510 0.000 0.866 166 L CB -0.220 41.619 42.059 -0.367 0.000 1.264 166 L HN 0.056 nan 8.230 nan 0.000 0.483 167 A N 1.278 123.380 122.820 -1.196 0.000 1.917 167 A HA -0.133 4.189 4.320 0.002 0.000 0.219 167 A C -0.329 177.036 177.584 -0.365 0.000 1.182 167 A CA 2.051 53.467 52.037 -1.036 0.000 0.633 167 A CB -1.814 16.553 19.000 -1.056 0.000 0.819 167 A HN 0.261 nan 8.150 nan 0.000 0.448 168 P HA -0.093 nan 4.420 nan 0.000 0.217 168 P C 1.559 178.786 177.300 -0.122 0.000 1.150 168 P CA 0.697 63.698 63.100 -0.164 0.000 0.832 168 P CB -0.082 31.526 31.700 -0.153 0.000 0.787 169 L N -2.267 118.867 121.223 -0.148 0.000 2.027 169 L HA -0.197 4.145 4.340 0.002 0.000 0.206 169 L C 2.596 179.459 176.870 -0.012 0.000 1.074 169 L CA 1.516 56.306 54.840 -0.083 0.000 0.745 169 L CB -0.903 41.089 42.059 -0.112 0.000 0.898 169 L HN -0.075 nan 8.230 nan 0.000 0.433 170 Y N 0.267 120.484 120.300 -0.139 0.000 2.165 170 Y HA -0.370 4.181 4.550 0.002 0.000 0.286 170 Y C 2.693 178.589 175.900 -0.006 0.000 1.155 170 Y CA 2.105 60.182 58.100 -0.038 0.000 1.164 170 Y CB -0.246 38.204 38.460 -0.017 0.000 0.978 170 Y HN 0.207 nan 8.280 nan 0.000 0.513 171 Q N 0.456 120.227 119.800 -0.049 0.000 2.135 171 Q HA -0.205 4.137 4.340 0.002 0.000 0.204 171 Q C 2.420 178.348 176.000 -0.120 0.000 0.981 171 Q CA 2.806 58.548 55.803 -0.102 0.000 0.856 171 Q CB -0.760 27.966 28.738 -0.019 0.000 0.902 171 Q HN 0.674 nan 8.270 nan 0.000 0.425 172 Q N 0.184 119.933 119.800 -0.085 0.000 2.124 172 Q HA -0.028 4.314 4.340 0.002 0.000 0.202 172 Q C 2.121 178.077 176.000 -0.074 0.000 0.977 172 Q CA 1.640 57.404 55.803 -0.065 0.000 0.850 172 Q CB -0.860 27.852 28.738 -0.043 0.000 0.901 172 Q HN 0.590 nan 8.270 nan 0.000 0.429 173 L N -0.331 120.834 121.223 -0.097 0.000 2.217 173 L HA -0.037 4.305 4.340 0.002 0.000 0.211 173 L C 2.638 179.427 176.870 -0.134 0.000 1.107 173 L CA 0.642 55.430 54.840 -0.087 0.000 0.783 173 L CB -0.305 41.723 42.059 -0.051 0.000 0.919 173 L HN 0.350 nan 8.230 nan 0.000 0.442 174 L N 0.401 121.485 121.223 -0.233 0.000 2.056 174 L HA -0.123 4.219 4.340 0.002 0.000 0.207 174 L C 1.671 178.476 176.870 -0.107 0.000 1.078 174 L CA 1.054 55.769 54.840 -0.209 0.000 0.749 174 L CB -1.101 40.787 42.059 -0.284 0.000 0.901 174 L HN 0.381 nan 8.230 nan 0.000 0.433 175 D N 0.000 120.346 120.400 -0.090 0.000 6.856 175 D HA 0.000 4.641 4.640 0.002 0.000 0.175 175 D CA 0.000 53.968 54.000 -0.053 0.000 0.868 175 D CB 0.000 40.773 40.800 -0.045 0.000 0.688 175 D HN 0.000 nan 8.370 nan 0.000 0.683