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 2pd8_1_A DATA FIRST_RESID 37 DATA SEQUENCE HTLYAPGGYD IMGYLIQIMN RPNPQVELGP VDTSSALILC DLKQKDTPIV DATA SEQUENCE YASEAFLYMT GYSNAEVLGR NCRFLQSPDG MVKPKSTRKY VDSNTINTMR DATA SEQUENCE KAIDRNAEVQ VEVVNFKKNG QRFVNFLTMI PVRDETGEYR YSMGFQCE 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 37 H HA 0.000 nan 4.556 nan 0.000 0.296 37 H C 0.000 175.279 175.328 -0.081 0.000 0.993 37 H CA 0.000 56.029 56.048 -0.031 0.000 1.023 37 H CB 0.000 29.750 29.762 -0.020 0.000 1.292 38 T N 1.944 116.437 114.554 -0.101 0.000 2.916 38 T HA 0.190 4.498 4.350 -0.070 0.000 0.303 38 T C 0.352 174.772 174.700 -0.467 0.000 1.025 38 T CA -0.183 61.769 62.100 -0.247 0.000 1.142 38 T CB 0.750 69.452 68.868 -0.277 0.000 0.947 38 T HN 0.038 nan 8.240 nan 0.000 0.544 39 L N 3.161 124.154 121.223 -0.384 0.000 2.325 39 L HA 0.479 4.776 4.340 -0.070 0.000 0.279 39 L C -0.742 175.886 176.870 -0.403 0.000 1.054 39 L CA -0.497 54.154 54.840 -0.315 0.000 0.804 39 L CB 0.665 42.671 42.059 -0.089 0.000 1.200 39 L HN 0.578 nan 8.230 nan 0.000 0.436 40 Y N 1.141 121.533 120.300 0.153 0.000 2.393 40 Y HA 0.662 5.165 4.550 -0.079 0.000 0.341 40 Y C 0.465 176.431 175.900 0.110 0.000 0.988 40 Y CA -1.382 56.852 58.100 0.222 0.000 1.078 40 Y CB 1.358 39.940 38.460 0.204 0.000 1.203 40 Y HN 0.655 nan 8.280 nan 0.000 0.453 41 A N 5.752 128.663 122.820 0.151 0.000 2.522 41 A HA 0.259 4.536 4.320 -0.070 0.000 0.256 41 A C -2.225 175.290 177.584 -0.116 0.000 1.086 41 A CA -1.124 50.839 52.037 -0.125 0.000 0.763 41 A CB -0.768 17.929 19.000 -0.506 0.000 1.024 41 A HN 0.469 nan 8.150 nan 0.000 0.502 42 P HA 0.284 nan 4.420 nan 0.000 0.271 42 P C 0.823 178.080 177.300 -0.072 0.000 1.216 42 P CA 1.138 64.224 63.100 -0.023 0.000 0.771 42 P CB 1.097 32.798 31.700 0.000 0.000 0.864 43 G N 1.294 110.058 108.800 -0.060 0.000 2.194 43 G HA2 0.061 3.979 3.960 -0.070 0.000 0.236 43 G HA3 0.061 3.979 3.960 -0.070 0.000 0.236 43 G C 0.503 175.337 174.900 -0.110 0.000 0.987 43 G CA 0.172 45.228 45.100 -0.073 0.000 0.635 43 G HN 1.069 nan 8.290 nan 0.000 0.520 44 G N -1.445 107.256 108.800 -0.165 0.000 2.698 44 G HA2 0.178 4.096 3.960 -0.070 0.000 0.225 44 G HA3 0.178 4.096 3.960 -0.070 0.000 0.225 44 G C -0.427 174.212 174.900 -0.435 0.000 1.345 44 G CA -0.031 44.954 45.100 -0.192 0.000 0.871 44 G HN 1.331 nan 8.290 nan 0.000 0.540 45 Y N -0.367 119.875 120.300 -0.096 0.000 2.468 45 Y HA 0.526 5.045 4.550 -0.051 0.000 0.342 45 Y C 0.564 176.264 175.900 -0.334 0.000 1.021 45 Y CA -0.373 57.611 58.100 -0.194 0.000 1.079 45 Y CB 1.933 40.262 38.460 -0.219 0.000 1.226 45 Y HN 0.521 nan 8.280 nan 0.000 0.460 46 D N 2.667 122.854 120.400 -0.355 0.000 2.767 46 D HA 0.056 4.654 4.640 -0.070 0.000 0.231 46 D C 1.077 176.933 176.300 -0.740 0.000 1.105 46 D CA 0.360 54.024 54.000 -0.560 0.000 1.024 46 D CB -0.134 40.270 40.800 -0.659 0.000 1.123 46 D HN 0.405 nan 8.370 nan 0.000 0.470 47 I N 0.876 121.178 120.570 -0.445 0.000 2.208 47 I HA -0.305 3.823 4.170 -0.070 0.000 0.245 47 I C 2.233 178.227 176.117 -0.205 0.000 1.097 47 I CA 1.095 62.190 61.300 -0.342 0.000 1.363 47 I CB -0.680 37.009 38.000 -0.518 0.000 1.051 47 I HN 0.422 nan 8.210 nan 0.000 0.413 48 M N 0.131 119.617 119.600 -0.190 0.000 2.117 48 M HA -0.121 4.317 4.480 -0.070 0.000 0.262 48 M C 2.366 178.616 176.300 -0.084 0.000 1.065 48 M CA 1.982 57.224 55.300 -0.097 0.000 1.114 48 M CB -0.968 31.584 32.600 -0.081 0.000 1.361 48 M HN 0.325 nan 8.290 nan 0.000 0.408 49 G N -0.556 108.137 108.800 -0.178 0.000 2.442 49 G HA2 -0.224 3.694 3.960 -0.070 0.000 0.219 49 G HA3 -0.224 3.694 3.960 -0.070 0.000 0.219 49 G C 1.091 176.001 174.900 0.016 0.000 1.141 49 G CA 0.755 45.777 45.100 -0.130 0.000 0.763 49 G HN 0.331 nan 8.290 nan 0.000 0.554 50 Y N 0.505 120.804 120.300 -0.001 0.000 2.263 50 Y HA 0.141 4.652 4.550 -0.065 0.000 0.292 50 Y C 2.748 178.681 175.900 0.055 0.000 1.130 50 Y CA -0.068 58.046 58.100 0.024 0.000 1.179 50 Y CB -0.753 37.697 38.460 -0.016 0.000 0.998 50 Y HN 0.088 nan 8.280 nan 0.000 0.532 51 L N -0.751 120.587 121.223 0.193 0.000 2.093 51 L HA -0.213 4.085 4.340 -0.070 0.000 0.208 51 L C 2.236 179.187 176.870 0.136 0.000 1.085 51 L CA 1.204 56.153 54.840 0.182 0.000 0.755 51 L CB -0.577 41.567 42.059 0.140 0.000 0.904 51 L HN 0.171 nan 8.230 nan 0.000 0.435 52 I N -0.547 120.083 120.570 0.099 0.000 2.226 52 I HA -0.320 3.808 4.170 -0.070 0.000 0.245 52 I C 2.731 178.902 176.117 0.090 0.000 1.100 52 I CA 1.292 62.636 61.300 0.074 0.000 1.374 52 I CB -0.315 37.713 38.000 0.047 0.000 1.057 52 I HN 0.400 nan 8.210 nan 0.000 0.413 53 Q N 1.441 121.317 119.800 0.127 0.000 2.061 53 Q HA -0.228 4.069 4.340 -0.070 0.000 0.204 53 Q C 2.357 178.427 176.000 0.118 0.000 0.984 53 Q CA 1.885 57.767 55.803 0.132 0.000 0.846 53 Q CB -0.062 28.791 28.738 0.192 0.000 0.902 53 Q HN 0.509 nan 8.270 nan 0.000 0.421 54 I N 0.230 120.883 120.570 0.138 0.000 2.179 54 I HA -0.312 3.816 4.170 -0.070 0.000 0.242 54 I C 2.461 178.618 176.117 0.066 0.000 1.088 54 I CA 1.200 62.571 61.300 0.117 0.000 1.357 54 I CB -0.182 37.921 38.000 0.172 0.000 1.051 54 I HN 0.347 nan 8.210 nan 0.000 0.409 55 M N -0.183 119.453 119.600 0.060 0.000 2.374 55 M HA -0.139 4.299 4.480 -0.070 0.000 0.264 55 M C 1.240 177.558 176.300 0.030 0.000 1.067 55 M CA 1.277 56.594 55.300 0.029 0.000 1.103 55 M CB -0.318 32.300 32.600 0.030 0.000 1.402 55 M HN 0.275 nan 8.290 nan 0.000 0.444 56 N N 0.918 119.644 118.700 0.043 0.000 2.280 56 N HA 0.045 4.743 4.740 -0.070 0.000 0.192 56 N C -0.143 175.391 175.510 0.039 0.000 1.109 56 N CA -0.047 53.025 53.050 0.038 0.000 0.855 56 N CB 0.315 38.826 38.487 0.040 0.000 0.974 56 N HN 0.469 nan 8.380 nan 0.000 0.482 57 R N 2.158 122.686 120.500 0.047 0.000 2.522 57 R HA 0.126 4.424 4.340 -0.070 0.000 0.284 57 R C -1.491 174.831 176.300 0.037 0.000 1.032 57 R CA -0.765 55.366 56.100 0.051 0.000 1.049 57 R CB 0.130 30.470 30.300 0.066 0.000 0.956 57 R HN -0.068 nan 8.270 nan 0.000 0.422 58 P HA -0.170 nan 4.420 nan 0.000 0.215 58 P C -0.398 176.917 177.300 0.024 0.000 1.157 58 P CA 1.245 64.361 63.100 0.026 0.000 0.868 58 P CB 0.070 31.785 31.700 0.024 0.000 0.788 59 N N 0.738 119.456 118.700 0.030 0.000 2.914 59 N HA 0.216 4.913 4.740 -0.070 0.000 0.304 59 N C -2.399 173.126 175.510 0.024 0.000 1.727 59 N CA -1.308 51.758 53.050 0.026 0.000 0.986 59 N CB 0.318 38.822 38.487 0.028 0.000 1.297 59 N HN 0.322 nan 8.380 nan 0.000 0.490 60 P HA 0.047 nan 4.420 nan 0.000 0.263 60 P C 0.354 177.657 177.300 0.006 0.000 1.195 60 P CA 0.086 63.191 63.100 0.010 0.000 0.762 60 P CB 1.346 33.047 31.700 0.002 0.000 0.799 61 Q N 1.195 120.997 119.800 0.002 0.000 2.408 61 Q HA 0.169 4.467 4.340 -0.070 0.000 0.205 61 Q C 0.290 176.289 176.000 -0.002 0.000 0.919 61 Q CA 0.376 56.180 55.803 0.001 0.000 0.932 61 Q CB 0.581 29.318 28.738 -0.001 0.000 1.058 61 Q HN 0.298 nan 8.270 nan 0.000 0.517 62 V N 1.396 121.304 119.914 -0.010 0.000 2.733 62 V HA 0.207 4.285 4.120 -0.070 0.000 0.306 62 V C -0.902 175.177 176.094 -0.025 0.000 1.084 62 V CA -0.843 61.450 62.300 -0.012 0.000 0.905 62 V CB 2.487 34.294 31.823 -0.027 0.000 1.010 62 V HN 0.008 nan 8.190 nan 0.000 0.424 63 E N 2.791 122.983 120.200 -0.012 0.000 2.283 63 E HA 0.390 4.698 4.350 -0.070 0.000 0.278 63 E C 0.105 176.678 176.600 -0.045 0.000 1.027 63 E CA -0.235 56.151 56.400 -0.022 0.000 0.843 63 E CB 1.643 31.342 29.700 -0.003 0.000 1.062 63 E HN 0.501 nan 8.360 nan 0.000 0.401 64 L N 1.955 123.124 121.223 -0.090 0.000 2.766 64 L HA 0.384 4.682 4.340 -0.070 0.000 0.241 64 L C 0.697 177.499 176.870 -0.113 0.000 1.080 64 L CA 1.341 56.086 54.840 -0.158 0.000 0.909 64 L CB 0.075 41.937 42.059 -0.327 0.000 1.277 64 L HN 0.764 nan 8.230 nan 0.000 0.510 65 G N 0.286 109.041 108.800 -0.076 0.000 2.760 65 G HA2 -0.163 3.755 3.960 -0.070 0.000 0.246 65 G HA3 -0.163 3.755 3.960 -0.070 0.000 0.246 65 G C -2.449 172.419 174.900 -0.053 0.000 1.359 65 G CA -0.401 44.673 45.100 -0.044 0.000 0.861 65 G HN 0.177 nan 8.290 nan 0.000 0.541 66 P HA 0.486 nan 4.420 nan 0.000 0.271 66 P C 0.048 177.347 177.300 -0.003 0.000 1.216 66 P CA 0.377 63.473 63.100 -0.008 0.000 0.771 66 P CB 1.192 32.898 31.700 0.009 0.000 0.864 67 V N -0.227 119.698 119.914 0.018 0.000 3.007 67 V HA 0.805 4.883 4.120 -0.070 0.000 0.311 67 V C -0.673 175.493 176.094 0.121 0.000 1.120 67 V CA -0.925 61.419 62.300 0.074 0.000 0.980 67 V CB 2.176 34.042 31.823 0.072 0.000 1.033 67 V HN 0.682 nan 8.190 nan 0.000 0.429 68 D N 0.234 120.722 120.400 0.147 0.000 2.895 68 D HA 0.368 4.965 4.640 -0.070 0.000 0.320 68 D C 0.685 177.067 176.300 0.136 0.000 1.249 68 D CA 0.317 54.389 54.000 0.121 0.000 0.997 68 D CB 0.873 41.722 40.800 0.082 0.000 1.430 68 D HN 0.705 nan 8.370 nan 0.000 0.558 69 T N -2.940 111.676 114.554 0.104 0.000 3.148 69 T HA 0.072 4.379 4.350 -0.070 0.000 0.253 69 T C 1.314 176.085 174.700 0.119 0.000 1.134 69 T CA 0.738 62.907 62.100 0.116 0.000 1.051 69 T CB -0.695 68.232 68.868 0.099 0.000 0.959 69 T HN 0.415 nan 8.240 nan 0.000 0.525 70 S N 1.110 116.874 115.700 0.107 0.000 2.527 70 S HA 0.109 4.537 4.470 -0.070 0.000 0.222 70 S C 1.106 175.777 174.600 0.118 0.000 0.985 70 S CA -0.080 58.179 58.200 0.099 0.000 0.921 70 S CB -0.447 62.801 63.200 0.079 0.000 0.772 70 S HN 0.706 nan 8.310 nan 0.000 0.529 71 S N 0.878 116.663 115.700 0.142 0.000 2.745 71 S HA 0.814 5.242 4.470 -0.070 0.000 0.292 71 S C -0.112 174.593 174.600 0.175 0.000 1.133 71 S CA -0.567 57.729 58.200 0.161 0.000 0.998 71 S CB 1.120 64.432 63.200 0.187 0.000 1.087 71 S HN 0.571 nan 8.310 nan 0.000 0.551 72 A N 0.999 123.933 122.820 0.189 0.000 2.396 72 A HA 0.579 4.857 4.320 -0.070 0.000 0.279 72 A C -0.345 177.341 177.584 0.171 0.000 1.165 72 A CA -0.517 51.657 52.037 0.228 0.000 0.824 72 A CB -1.223 17.929 19.000 0.253 0.000 1.100 72 A HN 1.210 nan 8.150 nan 0.000 0.516 73 L N 1.370 122.639 121.223 0.076 0.000 2.469 73 L HA 0.942 5.240 4.340 -0.070 0.000 0.256 73 L C -0.690 176.036 176.870 -0.240 0.000 1.006 73 L CA -0.885 53.863 54.840 -0.153 0.000 0.832 73 L CB 1.497 43.403 42.059 -0.254 0.000 1.421 73 L HN 0.736 nan 8.230 nan 0.000 0.410 74 I N -0.625 119.732 120.570 -0.356 0.000 2.894 74 I HA 0.788 4.916 4.170 -0.070 0.000 0.302 74 I C -1.835 174.145 176.117 -0.229 0.000 1.188 74 I CA -1.077 60.014 61.300 -0.349 0.000 1.014 74 I CB 2.385 40.003 38.000 -0.636 0.000 1.242 74 I HN 0.707 nan 8.210 nan 0.000 0.430 75 L N 4.819 125.966 121.223 -0.126 0.000 2.333 75 L HA 0.721 5.019 4.340 -0.070 0.000 0.280 75 L C -0.999 175.780 176.870 -0.152 0.000 1.004 75 L CA 0.152 54.891 54.840 -0.169 0.000 0.820 75 L CB 1.431 43.338 42.059 -0.253 0.000 1.247 75 L HN 0.881 nan 8.230 nan 0.000 0.416 76 C N 2.443 121.697 119.300 -0.078 0.000 2.529 76 C HA 0.499 4.917 4.460 -0.070 0.000 0.329 76 C C -0.464 174.599 174.990 0.122 0.000 1.194 76 C CA -0.798 58.214 59.018 -0.011 0.000 1.779 76 C CB 1.626 29.348 27.740 -0.031 0.000 2.322 76 C HN 0.728 nan 8.230 nan 0.000 0.500 77 D N 1.513 121.988 120.400 0.125 0.000 2.396 77 D HA 0.265 4.863 4.640 -0.070 0.000 0.225 77 D C 0.785 177.081 176.300 -0.006 0.000 1.121 77 D CA -0.095 53.984 54.000 0.132 0.000 0.853 77 D CB 0.801 41.689 40.800 0.147 0.000 1.043 77 D HN 0.487 nan 8.370 nan 0.000 0.500 78 L N 2.841 124.020 121.223 -0.075 0.000 2.275 78 L HA -0.089 4.209 4.340 -0.070 0.000 0.215 78 L C 1.587 178.411 176.870 -0.077 0.000 1.119 78 L CA 0.840 55.635 54.840 -0.076 0.000 0.790 78 L CB -0.013 41.992 42.059 -0.090 0.000 0.919 78 L HN 0.095 nan 8.230 nan 0.000 0.443 79 K N -0.324 120.013 120.400 -0.104 0.000 2.410 79 K HA 0.185 4.463 4.320 -0.070 0.000 0.200 79 K C -0.052 176.521 176.600 -0.045 0.000 1.023 79 K CA 0.172 56.413 56.287 -0.077 0.000 1.149 79 K CB 0.302 32.740 32.500 -0.102 0.000 0.859 79 K HN 0.254 nan 8.250 nan 0.000 0.514 80 Q N 0.038 119.819 119.800 -0.032 0.000 2.351 80 Q HA 0.252 4.549 4.340 -0.070 0.000 0.273 80 Q C -0.782 175.207 176.000 -0.019 0.000 1.077 80 Q CA -1.183 54.608 55.803 -0.021 0.000 0.843 80 Q CB 1.864 30.592 28.738 -0.016 0.000 1.367 80 Q HN -0.130 nan 8.270 nan 0.000 0.449 81 K N 1.426 121.816 120.400 -0.017 0.000 2.473 81 K HA -0.166 4.112 4.320 -0.070 0.000 0.277 81 K C -0.432 176.159 176.600 -0.015 0.000 1.052 81 K CA 0.791 57.069 56.287 -0.015 0.000 1.114 81 K CB -0.034 32.458 32.500 -0.012 0.000 0.869 81 K HN 0.593 nan 8.250 nan 0.000 0.481 82 D N 2.950 123.343 120.400 -0.012 0.000 2.800 82 D HA -0.207 4.391 4.640 -0.070 0.000 0.232 82 D C -0.801 175.496 176.300 -0.005 0.000 1.137 82 D CA 1.654 55.649 54.000 -0.008 0.000 0.718 82 D CB -1.600 39.197 40.800 -0.006 0.000 1.084 82 D HN 0.903 nan 8.370 nan 0.000 0.432 83 T N -0.779 113.769 114.554 -0.010 0.000 3.151 83 T HA -0.196 4.112 4.350 -0.070 0.000 0.438 83 T C -2.280 172.422 174.700 0.004 0.000 0.772 83 T CA 0.482 62.577 62.100 -0.008 0.000 2.200 83 T CB -0.186 68.671 68.868 -0.018 0.000 1.653 83 T HN 0.368 nan 8.240 nan 0.000 0.581 84 P HA 0.327 nan 4.420 nan 0.000 0.275 84 P C 0.517 177.842 177.300 0.042 0.000 1.228 84 P CA -0.607 62.512 63.100 0.033 0.000 0.786 84 P CB 0.667 32.382 31.700 0.024 0.000 0.927 85 I N 2.369 122.969 120.570 0.050 0.000 2.618 85 I HA -0.050 4.078 4.170 -0.070 0.000 0.284 85 I C 1.644 177.815 176.117 0.091 0.000 1.146 85 I CA 0.184 61.491 61.300 0.012 0.000 1.425 85 I CB 0.787 38.785 38.000 -0.005 0.000 1.383 85 I HN 0.221 nan 8.210 nan 0.000 0.562 86 V N 3.891 123.816 119.914 0.017 0.000 3.556 86 V HA 0.292 4.370 4.120 -0.070 0.000 0.287 86 V C -0.327 175.765 176.094 -0.004 0.000 1.422 86 V CA -0.226 62.144 62.300 0.116 0.000 1.038 86 V CB -0.440 31.346 31.823 -0.063 0.000 0.850 86 V HN 0.702 nan 8.190 nan 0.000 0.437 87 Y N 0.220 120.388 120.300 -0.219 0.000 2.474 87 Y HA 0.759 5.260 4.550 -0.082 0.000 0.326 87 Y C -1.116 174.667 175.900 -0.195 0.000 1.160 87 Y CA -0.477 57.514 58.100 -0.181 0.000 1.056 87 Y CB 1.395 39.727 38.460 -0.213 0.000 1.330 87 Y HN 0.230 nan 8.280 nan 0.000 0.447 88 A N 3.793 125.965 122.820 -1.080 0.000 2.398 88 A HA 0.673 4.951 4.320 -0.070 0.000 0.301 88 A C -0.754 176.334 177.584 -0.826 0.000 1.041 88 A CA -0.241 51.343 52.037 -0.754 0.000 0.711 88 A CB 0.968 19.778 19.000 -0.317 0.000 1.240 88 A HN 1.183 nan 8.150 nan 0.000 0.420 89 S N 1.385 116.867 115.700 -0.364 0.000 2.603 89 S HA 0.229 4.656 4.470 -0.070 0.000 0.268 89 S C 0.611 175.239 174.600 0.046 0.000 1.317 89 S CA 0.142 58.305 58.200 -0.062 0.000 1.012 89 S CB 0.712 64.002 63.200 0.150 0.000 0.926 89 S HN 0.699 nan 8.310 nan 0.000 0.539 90 E N 1.141 121.380 120.200 0.066 0.000 2.153 90 E HA -0.151 4.157 4.350 -0.070 0.000 0.194 90 E C 2.305 178.993 176.600 0.148 0.000 0.988 90 E CA 1.183 57.634 56.400 0.085 0.000 0.811 90 E CB -0.455 29.276 29.700 0.052 0.000 0.746 90 E HN 0.825 nan 8.360 nan 0.000 0.466 91 A N 1.068 123.987 122.820 0.165 0.000 1.902 91 A HA -0.206 4.072 4.320 -0.070 0.000 0.217 91 A C 1.957 179.659 177.584 0.197 0.000 1.181 91 A CA 1.168 53.325 52.037 0.199 0.000 0.623 91 A CB -0.713 18.392 19.000 0.175 0.000 0.818 91 A HN 0.356 nan 8.150 nan 0.000 0.443 92 F N 0.708 120.694 119.950 0.060 0.000 2.102 92 F HA -0.141 4.352 4.527 -0.058 0.000 0.298 92 F C 1.908 177.755 175.800 0.077 0.000 1.105 92 F CA 1.803 59.831 58.000 0.047 0.000 1.239 92 F CB -0.289 38.719 39.000 0.013 0.000 0.991 92 F HN 0.144 nan 8.300 nan 0.000 0.474 93 L N -0.888 120.434 121.223 0.165 0.000 2.046 93 L HA -0.266 4.032 4.340 -0.070 0.000 0.208 93 L C 2.465 179.370 176.870 0.059 0.000 1.077 93 L CA 1.983 56.880 54.840 0.094 0.000 0.747 93 L CB -1.193 40.957 42.059 0.152 0.000 0.896 93 L HN 0.308 nan 8.230 nan 0.000 0.432 94 Y N 0.265 120.536 120.300 -0.048 0.000 2.200 94 Y HA -0.322 4.186 4.550 -0.071 0.000 0.290 94 Y C 2.816 178.640 175.900 -0.127 0.000 1.137 94 Y CA 1.575 59.635 58.100 -0.068 0.000 1.163 94 Y CB 0.063 38.499 38.460 -0.040 0.000 0.988 94 Y HN 0.078 nan 8.280 nan 0.000 0.518 95 M N 0.088 119.519 119.600 -0.282 0.000 2.067 95 M HA -0.210 4.227 4.480 -0.070 0.000 0.260 95 M C 2.080 178.099 176.300 -0.468 0.000 1.069 95 M CA 2.614 57.637 55.300 -0.462 0.000 1.117 95 M CB -0.357 32.036 32.600 -0.344 0.000 1.334 95 M HN 0.411 nan 8.290 nan 0.000 0.407 96 T N -3.271 111.058 114.554 -0.374 0.000 3.088 96 T HA 0.264 4.572 4.350 -0.070 0.000 0.259 96 T C 1.459 176.100 174.700 -0.097 0.000 1.122 96 T CA 0.772 62.765 62.100 -0.177 0.000 1.095 96 T CB -0.218 68.557 68.868 -0.155 0.000 0.930 96 T HN 0.741 nan 8.240 nan 0.000 0.508 97 G N 0.339 109.056 108.800 -0.138 0.000 2.184 97 G HA2 -0.259 3.659 3.960 -0.070 0.000 0.264 97 G HA3 -0.259 3.659 3.960 -0.070 0.000 0.264 97 G C -0.102 174.704 174.900 -0.157 0.000 0.975 97 G CA 0.315 45.325 45.100 -0.151 0.000 0.642 97 G HN 0.655 nan 8.290 nan 0.000 0.536 98 Y N 1.435 121.734 120.300 -0.001 0.000 2.376 98 Y HA 0.573 5.088 4.550 -0.059 0.000 0.325 98 Y C 1.177 177.099 175.900 0.037 0.000 1.199 98 Y CA -0.057 58.065 58.100 0.036 0.000 1.206 98 Y CB 1.524 40.044 38.460 0.099 0.000 1.229 98 Y HN 0.346 nan 8.280 nan 0.000 0.480 99 S N 0.424 116.245 115.700 0.202 0.000 2.707 99 S HA 0.187 4.614 4.470 -0.070 0.000 0.276 99 S C 0.843 175.506 174.600 0.105 0.000 1.179 99 S CA -0.738 57.531 58.200 0.115 0.000 0.992 99 S CB 0.945 64.185 63.200 0.067 0.000 1.030 99 S HN 0.771 nan 8.310 nan 0.000 0.554 100 N N 0.881 119.612 118.700 0.052 0.000 2.084 100 N HA -0.114 4.584 4.740 -0.070 0.000 0.190 100 N C 1.994 177.497 175.510 -0.011 0.000 1.030 100 N CA 1.623 54.678 53.050 0.008 0.000 0.849 100 N CB -1.023 37.442 38.487 -0.036 0.000 1.012 100 N HN 0.815 nan 8.380 nan 0.000 0.423 101 A N 1.075 123.891 122.820 -0.006 0.000 1.978 101 A HA -0.150 4.128 4.320 -0.070 0.000 0.220 101 A C 1.962 179.537 177.584 -0.015 0.000 1.170 101 A CA 1.439 53.470 52.037 -0.011 0.000 0.636 101 A CB -0.409 18.592 19.000 0.001 0.000 0.810 101 A HN 0.417 nan 8.150 nan 0.000 0.448 102 E N -0.713 119.487 120.200 -0.001 0.000 2.371 102 E HA -0.026 4.282 4.350 -0.070 0.000 0.194 102 E C 1.828 178.304 176.600 -0.206 0.000 1.012 102 E CA 1.039 57.406 56.400 -0.055 0.000 0.860 102 E CB 0.055 29.800 29.700 0.074 0.000 0.811 102 E HN 0.674 nan 8.360 nan 0.000 0.502 103 V N -1.844 118.018 119.914 -0.086 0.000 3.048 103 V HA 0.108 4.186 4.120 -0.070 0.000 0.241 103 V C 0.737 176.835 176.094 0.008 0.000 1.129 103 V CA -0.276 61.987 62.300 -0.061 0.000 1.128 103 V CB -0.147 31.826 31.823 0.250 0.000 0.849 103 V HN -0.044 nan 8.190 nan 0.000 0.475 104 L N 2.789 124.016 121.223 0.006 0.000 2.559 104 L HA 0.504 4.802 4.340 -0.070 0.000 0.282 104 L C 1.629 178.601 176.870 0.170 0.000 1.232 104 L CA 2.032 56.902 54.840 0.051 0.000 0.885 104 L CB -0.255 41.738 42.059 -0.110 0.000 1.131 104 L HN 0.712 nan 8.230 nan 0.000 0.498 105 G N 2.407 111.383 108.800 0.295 0.000 2.184 105 G HA2 -0.289 3.629 3.960 -0.070 0.000 0.264 105 G HA3 -0.289 3.629 3.960 -0.070 0.000 0.264 105 G C 0.569 175.512 174.900 0.072 0.000 0.975 105 G CA 0.327 45.551 45.100 0.206 0.000 0.642 105 G HN 0.563 nan 8.290 nan 0.000 0.536 106 R N 0.019 120.561 120.500 0.069 0.000 2.732 106 R HA 0.480 4.778 4.340 -0.070 0.000 0.278 106 R C -0.046 176.327 176.300 0.122 0.000 0.976 106 R CA -0.874 55.263 56.100 0.062 0.000 0.963 106 R CB 0.819 31.120 30.300 0.002 0.000 1.150 106 R HN 0.173 nan 8.270 nan 0.000 0.478 107 N N 0.867 119.638 118.700 0.118 0.000 2.520 107 N HA -0.019 4.679 4.740 -0.070 0.000 0.273 107 N C 0.380 175.994 175.510 0.174 0.000 1.155 107 N CA -0.164 52.945 53.050 0.098 0.000 0.967 107 N CB 0.978 39.499 38.487 0.057 0.000 1.092 107 N HN 0.603 nan 8.380 nan 0.000 0.457 108 C N 2.952 122.289 119.300 0.062 0.000 2.421 108 C HA -0.079 4.339 4.460 -0.070 0.000 0.296 108 C C 2.289 177.119 174.990 -0.267 0.000 1.470 108 C CA 0.217 59.184 59.018 -0.084 0.000 1.779 108 C CB -1.624 26.045 27.740 -0.118 0.000 1.715 108 C HN 0.787 nan 8.230 nan 0.000 0.564 109 R N 1.986 122.438 120.500 -0.080 0.000 2.249 109 R HA -0.180 4.117 4.340 -0.070 0.000 0.230 109 R C 1.800 178.058 176.300 -0.070 0.000 1.121 109 R CA 1.960 58.015 56.100 -0.075 0.000 0.997 109 R CB -1.084 29.215 30.300 -0.000 0.000 0.867 109 R HN 0.580 nan 8.270 nan 0.000 0.465 110 F N 0.494 120.449 119.950 0.008 0.000 2.307 110 F HA -0.010 4.491 4.527 -0.044 0.000 0.301 110 F C 1.553 177.385 175.800 0.054 0.000 1.076 110 F CA 0.626 58.629 58.000 0.005 0.000 1.383 110 F CB -0.449 38.510 39.000 -0.067 0.000 1.055 110 F HN -0.084 nan 8.300 nan 0.000 0.526 111 L N 0.178 121.023 121.223 -0.629 0.000 2.456 111 L HA -0.133 4.165 4.340 -0.070 0.000 0.224 111 L C 2.146 179.036 176.870 0.033 0.000 1.148 111 L CA 0.923 55.590 54.840 -0.289 0.000 0.825 111 L CB -0.675 41.140 42.059 -0.407 0.000 0.937 111 L HN 0.314 nan 8.230 nan 0.000 0.450 112 Q N -1.364 118.467 119.800 0.052 0.000 2.472 112 Q HA 0.013 4.311 4.340 -0.070 0.000 0.208 112 Q C 0.581 176.817 176.000 0.393 0.000 0.958 112 Q CA 0.124 56.033 55.803 0.177 0.000 0.932 112 Q CB 0.389 29.176 28.738 0.082 0.000 1.007 112 Q HN 0.194 nan 8.270 nan 0.000 0.508 113 S N -0.179 115.712 115.700 0.317 0.000 2.526 113 S HA 0.309 4.737 4.470 -0.070 0.000 0.293 113 S C -2.163 172.406 174.600 -0.052 0.000 1.092 113 S CA -2.023 56.242 58.200 0.108 0.000 0.980 113 S CB 1.271 64.526 63.200 0.092 0.000 1.048 113 S HN -0.122 nan 8.310 nan 0.000 0.483 114 P HA -0.032 nan 4.420 nan 0.000 0.228 114 P C 0.075 177.341 177.300 -0.057 0.000 1.151 114 P CA 1.003 63.859 63.100 -0.407 0.000 0.770 114 P CB -0.176 31.076 31.700 -0.747 0.000 0.786 115 D N -2.267 118.127 120.400 -0.010 0.000 2.402 115 D HA 0.196 4.793 4.640 -0.070 0.000 0.216 115 D C 1.322 177.710 176.300 0.146 0.000 1.128 115 D CA -0.210 53.827 54.000 0.061 0.000 0.833 115 D CB -0.989 39.828 40.800 0.028 0.000 0.971 115 D HN 0.092 nan 8.370 nan 0.000 0.503 116 G N 1.011 109.951 108.800 0.234 0.000 2.296 116 G HA2 -0.286 3.631 3.960 -0.070 0.000 0.282 116 G HA3 -0.286 3.631 3.960 -0.070 0.000 0.282 116 G C 0.014 175.037 174.900 0.206 0.000 1.014 116 G CA 0.556 45.850 45.100 0.324 0.000 0.812 116 G HN 0.309 nan 8.290 nan 0.000 0.508 117 M N 0.377 120.060 119.600 0.139 0.000 2.027 117 M HA 0.480 4.918 4.480 -0.070 0.000 0.329 117 M C -0.424 175.925 176.300 0.082 0.000 0.971 117 M CA -0.600 54.755 55.300 0.091 0.000 0.933 117 M CB 1.299 33.933 32.600 0.056 0.000 1.392 117 M HN -0.049 nan 8.290 nan 0.000 0.394 118 V N 4.153 124.123 119.914 0.093 0.000 2.419 118 V HA 0.377 4.455 4.120 -0.070 0.000 0.287 118 V C 0.074 176.198 176.094 0.050 0.000 1.017 118 V CA -1.070 61.271 62.300 0.068 0.000 0.844 118 V CB 1.840 33.712 31.823 0.081 0.000 1.011 118 V HN 0.562 nan 8.190 nan 0.000 0.429 119 K N 4.525 124.942 120.400 0.028 0.000 2.237 119 K HA 0.436 4.714 4.320 -0.070 0.000 0.270 119 K C -2.553 174.055 176.600 0.014 0.000 1.015 119 K CA -2.264 54.034 56.287 0.019 0.000 0.949 119 K CB 0.955 33.461 32.500 0.009 0.000 0.976 119 K HN 0.301 nan 8.250 nan 0.000 0.472 120 P HA 0.011 nan 4.420 nan 0.000 0.266 120 P C -0.131 177.170 177.300 0.001 0.000 1.195 120 P CA 0.243 63.347 63.100 0.006 0.000 0.768 120 P CB 0.451 32.154 31.700 0.004 0.000 0.838 121 K N -1.524 118.875 120.400 -0.002 0.000 3.584 121 K HA -0.152 4.126 4.320 -0.070 0.000 0.300 121 K C 0.392 176.988 176.600 -0.008 0.000 1.285 121 K CA 1.234 57.518 56.287 -0.005 0.000 1.008 121 K CB -2.710 29.787 32.500 -0.005 0.000 1.271 121 K HN 0.721 nan 8.250 nan 0.000 0.447 122 S N 0.789 116.485 115.700 -0.007 0.000 2.593 122 S HA 0.294 4.721 4.470 -0.070 0.000 0.269 122 S C 0.287 174.875 174.600 -0.019 0.000 1.334 122 S CA -0.193 58.000 58.200 -0.013 0.000 1.015 122 S CB 1.236 64.429 63.200 -0.012 0.000 0.912 122 S HN 0.150 nan 8.310 nan 0.000 0.541 123 T N 3.303 117.840 114.554 -0.028 0.000 2.747 123 T HA 0.332 4.640 4.350 -0.070 0.000 0.301 123 T C 0.116 174.783 174.700 -0.054 0.000 0.952 123 T CA -0.450 61.629 62.100 -0.035 0.000 0.983 123 T CB -0.006 68.840 68.868 -0.037 0.000 0.930 123 T HN 0.493 nan 8.240 nan 0.000 0.494 124 R N 2.997 123.469 120.500 -0.046 0.000 2.623 124 R HA 0.092 4.390 4.340 -0.070 0.000 0.271 124 R C 1.787 178.008 176.300 -0.132 0.000 1.043 124 R CA -0.106 55.955 56.100 -0.066 0.000 1.083 124 R CB 0.412 30.707 30.300 -0.008 0.000 0.974 124 R HN 0.534 nan 8.270 nan 0.000 0.436 125 K N 1.984 122.207 120.400 -0.295 0.000 2.367 125 K HA 0.000 4.278 4.320 -0.070 0.000 0.194 125 K C -0.040 176.260 176.600 -0.500 0.000 1.027 125 K CA 0.995 57.007 56.287 -0.459 0.000 1.075 125 K CB 0.569 32.666 32.500 -0.671 0.000 0.845 125 K HN 0.534 nan 8.250 nan 0.000 0.529 126 Y N 0.479 120.825 120.300 0.077 0.000 2.563 126 Y HA 0.302 4.808 4.550 -0.075 0.000 0.250 126 Y C 0.323 176.289 175.900 0.111 0.000 1.126 126 Y CA -0.920 57.264 58.100 0.139 0.000 1.231 126 Y CB 1.048 39.688 38.460 0.301 0.000 1.288 126 Y HN -0.265 nan 8.280 nan 0.000 0.537 127 V N 0.615 120.624 119.914 0.158 0.000 2.680 127 V HA 0.188 4.266 4.120 -0.070 0.000 0.309 127 V C -0.319 175.797 176.094 0.037 0.000 1.052 127 V CA -1.455 60.896 62.300 0.085 0.000 0.908 127 V CB 2.234 34.097 31.823 0.067 0.000 1.001 127 V HN 0.018 nan 8.190 nan 0.000 0.431 128 D N 2.319 122.732 120.400 0.021 0.000 2.412 128 D HA 0.026 4.624 4.640 -0.070 0.000 0.257 128 D C 1.190 177.492 176.300 0.003 0.000 1.217 128 D CA 0.493 54.499 54.000 0.010 0.000 0.897 128 D CB 1.481 42.284 40.800 0.006 0.000 1.132 128 D HN 0.534 nan 8.370 nan 0.000 0.493 129 S N 3.620 119.320 115.700 -0.000 0.000 2.370 129 S HA -0.240 4.188 4.470 -0.070 0.000 0.226 129 S C 1.656 176.253 174.600 -0.004 0.000 1.033 129 S CA 1.336 59.533 58.200 -0.005 0.000 1.011 129 S CB -0.197 62.998 63.200 -0.007 0.000 0.852 129 S HN 0.665 nan 8.310 nan 0.000 0.457 130 N N 0.725 119.423 118.700 -0.003 0.000 2.149 130 N HA -0.102 4.595 4.740 -0.070 0.000 0.188 130 N C 1.578 177.087 175.510 -0.003 0.000 1.019 130 N CA 1.908 54.957 53.050 -0.003 0.000 0.857 130 N CB -0.391 38.095 38.487 -0.001 0.000 0.997 130 N HN 0.267 nan 8.380 nan 0.000 0.426 131 T N 0.434 114.987 114.554 -0.002 0.000 2.674 131 T HA -0.038 4.270 4.350 -0.070 0.000 0.265 131 T C 1.870 176.565 174.700 -0.008 0.000 1.039 131 T CA 1.314 63.413 62.100 -0.003 0.000 1.150 131 T CB -0.266 68.600 68.868 -0.003 0.000 0.864 131 T HN 0.227 nan 8.240 nan 0.000 0.427 132 I N 1.560 122.124 120.570 -0.009 0.000 2.286 132 I HA -0.183 3.945 4.170 -0.070 0.000 0.248 132 I C 2.525 178.634 176.117 -0.013 0.000 1.115 132 I CA 1.114 62.406 61.300 -0.013 0.000 1.392 132 I CB -0.409 37.586 38.000 -0.010 0.000 1.065 132 I HN 0.215 nan 8.210 nan 0.000 0.418 133 N N 0.462 119.155 118.700 -0.011 0.000 2.244 133 N HA -0.146 4.551 4.740 -0.070 0.000 0.183 133 N C 1.716 177.219 175.510 -0.013 0.000 1.016 133 N CA 1.669 54.712 53.050 -0.011 0.000 0.866 133 N CB -0.060 38.421 38.487 -0.009 0.000 0.980 133 N HN 0.162 nan 8.380 nan 0.000 0.430 134 T N 0.479 115.027 114.554 -0.011 0.000 2.708 134 T HA -0.089 4.219 4.350 -0.070 0.000 0.266 134 T C 1.905 176.594 174.700 -0.018 0.000 1.037 134 T CA 1.310 63.403 62.100 -0.012 0.000 1.146 134 T CB -0.169 68.695 68.868 -0.007 0.000 0.865 134 T HN 0.252 nan 8.240 nan 0.000 0.435 135 M N 0.543 120.131 119.600 -0.020 0.000 2.065 135 M HA -0.123 4.315 4.480 -0.070 0.000 0.259 135 M C 2.558 178.840 176.300 -0.030 0.000 1.069 135 M CA 1.654 56.938 55.300 -0.027 0.000 1.110 135 M CB -0.452 32.130 32.600 -0.029 0.000 1.328 135 M HN 0.122 nan 8.290 nan 0.000 0.405 136 R N 1.016 121.501 120.500 -0.025 0.000 2.094 136 R HA -0.195 4.103 4.340 -0.070 0.000 0.239 136 R C 2.010 178.293 176.300 -0.027 0.000 1.137 136 R CA 1.916 58.001 56.100 -0.025 0.000 0.943 136 R CB -0.127 30.161 30.300 -0.019 0.000 0.850 136 R HN 0.325 nan 8.270 nan 0.000 0.433 137 K N -0.301 120.085 120.400 -0.024 0.000 2.097 137 K HA -0.061 4.216 4.320 -0.070 0.000 0.205 137 K C 2.154 178.735 176.600 -0.032 0.000 1.050 137 K CA 1.164 57.436 56.287 -0.024 0.000 0.938 137 K CB -0.109 32.380 32.500 -0.018 0.000 0.718 137 K HN 0.270 nan 8.250 nan 0.000 0.442 138 A N 1.701 124.500 122.820 -0.035 0.000 1.877 138 A HA -0.154 4.124 4.320 -0.070 0.000 0.216 138 A C 2.137 179.682 177.584 -0.064 0.000 1.186 138 A CA 1.316 53.325 52.037 -0.047 0.000 0.620 138 A CB -0.614 18.359 19.000 -0.045 0.000 0.822 138 A HN 0.164 nan 8.150 nan 0.000 0.443 139 I N -0.132 120.402 120.570 -0.060 0.000 2.226 139 I HA -0.244 3.884 4.170 -0.070 0.000 0.245 139 I C 1.766 177.842 176.117 -0.068 0.000 1.100 139 I CA 1.493 62.750 61.300 -0.071 0.000 1.374 139 I CB -0.449 37.517 38.000 -0.057 0.000 1.057 139 I HN 0.226 nan 8.210 nan 0.000 0.413 140 D N 0.790 121.160 120.400 -0.050 0.000 2.178 140 D HA -0.125 4.473 4.640 -0.070 0.000 0.201 140 D C 2.016 178.291 176.300 -0.041 0.000 0.980 140 D CA 1.129 55.105 54.000 -0.040 0.000 0.842 140 D CB -0.085 40.698 40.800 -0.028 0.000 0.948 140 D HN 0.337 nan 8.370 nan 0.000 0.472 141 R N 0.059 120.529 120.500 -0.049 0.000 2.362 141 R HA 0.137 4.434 4.340 -0.070 0.000 0.227 141 R C 0.017 176.271 176.300 -0.077 0.000 0.905 141 R CA -0.176 55.897 56.100 -0.045 0.000 1.067 141 R CB 0.254 30.533 30.300 -0.034 0.000 1.078 141 R HN -0.062 nan 8.270 nan 0.000 0.516 142 N N 0.292 118.911 118.700 -0.134 0.000 2.725 142 N HA -0.173 4.525 4.740 -0.070 0.000 0.249 142 N C -0.946 174.403 175.510 -0.268 0.000 1.103 142 N CA 1.212 54.092 53.050 -0.283 0.000 0.707 142 N CB -1.041 37.234 38.487 -0.354 0.000 1.043 142 N HN 0.362 nan 8.380 nan 0.000 0.553 143 A N 0.172 122.900 122.820 -0.154 0.000 2.305 143 A HA 0.471 4.749 4.320 -0.070 0.000 0.322 143 A C 0.470 177.994 177.584 -0.100 0.000 1.187 143 A CA -0.557 51.416 52.037 -0.106 0.000 0.825 143 A CB 0.907 19.871 19.000 -0.059 0.000 1.164 143 A HN 0.233 nan 8.150 nan 0.000 0.498 144 E N 0.236 120.388 120.200 -0.080 0.000 2.415 144 E HA 0.332 4.639 4.350 -0.070 0.000 0.262 144 E C -0.621 175.952 176.600 -0.045 0.000 1.038 144 E CA 0.176 56.540 56.400 -0.060 0.000 0.921 144 E CB 1.144 30.820 29.700 -0.039 0.000 0.950 144 E HN 0.413 nan 8.360 nan 0.000 0.438 145 V N 1.848 121.737 119.914 -0.042 0.000 3.120 145 V HA 0.269 4.347 4.120 -0.070 0.000 0.303 145 V C -1.784 174.282 176.094 -0.048 0.000 1.238 145 V CA -0.507 61.772 62.300 -0.035 0.000 1.008 145 V CB 2.330 34.132 31.823 -0.034 0.000 1.064 145 V HN 0.755 nan 8.190 nan 0.000 0.434 146 Q N 2.826 122.605 119.800 -0.035 0.000 2.305 146 Q HA 0.811 5.109 4.340 -0.070 0.000 0.271 146 Q C -1.602 174.409 176.000 0.018 0.000 1.046 146 Q CA -0.470 55.295 55.803 -0.064 0.000 0.798 146 Q CB 2.263 30.979 28.738 -0.037 0.000 1.286 146 Q HN 1.140 nan 8.270 nan 0.000 0.435 147 V N -0.429 119.495 119.914 0.017 0.000 3.206 147 V HA 0.646 4.724 4.120 -0.070 0.000 0.305 147 V C -1.410 174.781 176.094 0.162 0.000 1.257 147 V CA -0.938 61.414 62.300 0.087 0.000 1.057 147 V CB 2.372 34.213 31.823 0.031 0.000 1.075 147 V HN 0.821 nan 8.190 nan 0.000 0.443 148 E N 0.674 120.957 120.200 0.139 0.000 2.145 148 E HA 0.652 4.960 4.350 -0.070 0.000 0.262 148 E C -1.436 175.183 176.600 0.031 0.000 0.883 148 E CA -0.459 56.018 56.400 0.128 0.000 0.748 148 E CB 2.317 32.077 29.700 0.099 0.000 1.140 148 E HN 0.671 nan 8.360 nan 0.000 0.417 149 V N 3.782 123.689 119.914 -0.012 0.000 2.680 149 V HA 0.346 4.423 4.120 -0.070 0.000 0.309 149 V C -0.524 175.460 176.094 -0.184 0.000 1.052 149 V CA -0.733 61.522 62.300 -0.076 0.000 0.908 149 V CB 2.107 33.886 31.823 -0.073 0.000 1.001 149 V HN 0.392 nan 8.190 nan 0.000 0.431 150 V N 6.965 126.754 119.914 -0.207 0.000 2.555 150 V HA 0.359 4.437 4.120 -0.070 0.000 0.286 150 V C 0.345 176.110 176.094 -0.549 0.000 1.044 150 V CA 0.191 62.261 62.300 -0.384 0.000 1.026 150 V CB 0.667 32.324 31.823 -0.277 0.000 0.981 150 V HN 1.005 nan 8.190 nan 0.000 0.480 151 N N 2.836 120.948 118.700 -0.980 0.000 2.455 151 N HA 0.691 5.388 4.740 -0.070 0.000 0.278 151 N C -1.708 173.084 175.510 -1.197 0.000 1.291 151 N CA -0.674 51.803 53.050 -0.956 0.000 0.780 151 N CB 2.359 40.242 38.487 -1.006 0.000 1.520 151 N HN 0.435 nan 8.380 nan 0.000 0.486 152 F N 0.837 120.685 119.950 -0.171 0.000 2.565 152 F HA 0.447 4.930 4.527 -0.074 0.000 0.313 152 F C 0.298 176.287 175.800 0.316 0.000 1.091 152 F CA -0.857 57.196 58.000 0.088 0.000 0.915 152 F CB 1.589 40.625 39.000 0.060 0.000 1.208 152 F HN 0.069 nan 8.300 nan 0.000 0.453 153 K N 1.277 121.966 120.400 0.482 0.000 2.120 153 K HA 0.178 4.455 4.320 -0.070 0.000 0.245 153 K C 1.097 177.757 176.600 0.100 0.000 1.024 153 K CA -0.756 55.691 56.287 0.266 0.000 0.906 153 K CB 0.890 33.422 32.500 0.053 0.000 1.051 153 K HN 0.619 nan 8.250 nan 0.000 0.491 154 K N 1.582 121.790 120.400 -0.319 0.000 2.160 154 K HA -0.215 4.063 4.320 -0.070 0.000 0.206 154 K C 1.123 177.590 176.600 -0.222 0.000 1.047 154 K CA 2.076 57.974 56.287 -0.649 0.000 0.930 154 K CB -0.160 31.677 32.500 -1.103 0.000 0.720 154 K HN 0.689 nan 8.250 nan 0.000 0.450 155 N N -1.438 117.183 118.700 -0.131 0.000 2.370 155 N HA 0.031 4.729 4.740 -0.070 0.000 0.198 155 N C 0.779 176.288 175.510 -0.001 0.000 1.156 155 N CA 0.387 53.400 53.050 -0.062 0.000 0.839 155 N CB 0.526 38.977 38.487 -0.059 0.000 0.989 155 N HN 0.282 nan 8.380 nan 0.000 0.468 156 G N 0.691 109.521 108.800 0.050 0.000 2.179 156 G HA2 -0.376 3.541 3.960 -0.070 0.000 0.260 156 G HA3 -0.376 3.541 3.960 -0.070 0.000 0.260 156 G C -0.117 174.906 174.900 0.205 0.000 0.977 156 G CA 0.137 45.297 45.100 0.101 0.000 0.641 156 G HN 0.605 nan 8.290 nan 0.000 0.533 157 Q N 0.930 120.828 119.800 0.163 0.000 2.244 157 Q HA 0.269 4.567 4.340 -0.070 0.000 0.278 157 Q C 0.886 177.043 176.000 0.261 0.000 1.093 157 Q CA -0.304 55.597 55.803 0.164 0.000 0.916 157 Q CB 0.317 29.098 28.738 0.071 0.000 1.159 157 Q HN 0.590 nan 8.270 nan 0.000 0.384 158 R N 3.987 124.604 120.500 0.195 0.000 2.594 158 R HA 0.327 4.625 4.340 -0.070 0.000 0.272 158 R C -0.968 175.346 176.300 0.024 0.000 1.074 158 R CA 0.064 56.116 56.100 -0.079 0.000 1.105 158 R CB 0.390 30.634 30.300 -0.093 0.000 1.008 158 R HN 0.547 nan 8.270 nan 0.000 0.472 159 F N -0.033 119.725 119.950 -0.321 0.000 2.741 159 F HA 0.435 4.915 4.527 -0.077 0.000 0.311 159 F C -1.909 173.774 175.800 -0.196 0.000 1.149 159 F CA -1.312 56.569 58.000 -0.198 0.000 0.930 159 F CB 0.864 39.780 39.000 -0.140 0.000 1.312 159 F HN 0.090 nan 8.300 nan 0.000 0.450 160 V N 2.608 122.537 119.914 0.025 0.000 2.407 160 V HA 0.360 4.438 4.120 -0.070 0.000 0.278 160 V C -0.612 175.549 176.094 0.113 0.000 1.037 160 V CA -0.539 61.729 62.300 -0.054 0.000 0.900 160 V CB 1.068 32.891 31.823 0.000 0.000 0.983 160 V HN 0.737 nan 8.190 nan 0.000 0.459 161 N N 4.074 122.765 118.700 -0.014 0.000 2.457 161 N HA 0.238 4.936 4.740 -0.070 0.000 0.250 161 N C -0.912 174.718 175.510 0.199 0.000 0.982 161 N CA -0.542 52.602 53.050 0.156 0.000 0.941 161 N CB 0.989 39.495 38.487 0.032 0.000 1.120 161 N HN 0.667 nan 8.380 nan 0.000 0.505 162 F N 5.461 125.460 119.950 0.080 0.000 2.464 162 F HA 0.285 4.784 4.527 -0.047 0.000 0.353 162 F C -0.575 175.274 175.800 0.081 0.000 1.191 162 F CA -1.026 57.008 58.000 0.057 0.000 1.147 162 F CB 0.339 39.371 39.000 0.053 0.000 1.294 162 F HN 0.342 nan 8.300 nan 0.000 0.583 163 L N 6.308 127.459 121.223 -0.120 0.000 2.295 163 L HA 0.527 4.825 4.340 -0.070 0.000 0.285 163 L C -0.723 175.979 176.870 -0.281 0.000 1.035 163 L CA 0.163 54.904 54.840 -0.164 0.000 0.806 163 L CB 1.779 43.814 42.059 -0.040 0.000 1.214 163 L HN 0.449 nan 8.230 nan 0.000 0.426 164 T N 6.376 120.815 114.554 -0.191 0.000 2.841 164 T HA 0.603 4.911 4.350 -0.070 0.000 0.285 164 T C -0.475 174.265 174.700 0.066 0.000 0.991 164 T CA -0.346 61.678 62.100 -0.126 0.000 0.966 164 T CB 1.116 69.865 68.868 -0.197 0.000 0.962 164 T HN 0.546 nan 8.240 nan 0.000 0.438 165 M N 4.404 124.018 119.600 0.022 0.000 2.253 165 M HA 0.568 5.005 4.480 -0.070 0.000 0.314 165 M C -1.192 175.124 176.300 0.027 0.000 1.019 165 M CA -0.891 54.430 55.300 0.034 0.000 0.932 165 M CB 1.881 34.465 32.600 -0.028 0.000 1.606 165 M HN 0.268 nan 8.290 nan 0.000 0.430 166 I N 4.989 125.600 120.570 0.067 0.000 2.466 166 I HA 0.464 4.592 4.170 -0.070 0.000 0.289 166 I C -2.280 173.816 176.117 -0.034 0.000 1.026 166 I CA -2.397 58.921 61.300 0.031 0.000 1.078 166 I CB 1.872 39.948 38.000 0.127 0.000 1.249 166 I HN 0.398 nan 8.210 nan 0.000 0.429 167 P HA 0.207 nan 4.420 nan 0.000 0.271 167 P C -0.678 176.602 177.300 -0.033 0.000 1.216 167 P CA -0.076 62.862 63.100 -0.271 0.000 0.776 167 P CB 1.589 32.785 31.700 -0.839 0.000 0.881 168 V N 4.581 124.535 119.914 0.067 0.000 2.604 168 V HA 0.386 4.464 4.120 -0.070 0.000 0.305 168 V C 0.641 176.820 176.094 0.142 0.000 1.043 168 V CA -0.835 61.505 62.300 0.065 0.000 0.888 168 V CB 1.941 33.614 31.823 -0.250 0.000 0.995 168 V HN 0.479 nan 8.190 nan 0.000 0.429 169 R N 2.429 122.988 120.500 0.099 0.000 2.404 169 R HA 0.480 4.778 4.340 -0.070 0.000 0.291 169 R C -0.561 175.784 176.300 0.075 0.000 1.025 169 R CA -0.704 55.410 56.100 0.023 0.000 0.991 169 R CB 1.081 31.328 30.300 -0.089 0.000 1.053 169 R HN 0.890 nan 8.270 nan 0.000 0.479 170 D N 0.960 121.425 120.400 0.107 0.000 2.496 170 D HA 0.007 4.605 4.640 -0.070 0.000 0.283 170 D C 0.585 176.990 176.300 0.175 0.000 1.214 170 D CA -0.466 53.690 54.000 0.260 0.000 1.089 170 D CB 0.315 41.287 40.800 0.286 0.000 1.141 170 D HN 0.278 nan 8.370 nan 0.000 0.580 171 E N -0.896 119.406 120.200 0.169 0.000 2.265 171 E HA -0.124 4.184 4.350 -0.070 0.000 0.196 171 E C 1.878 178.509 176.600 0.052 0.000 0.996 171 E CA 1.614 58.073 56.400 0.099 0.000 0.832 171 E CB -0.640 29.110 29.700 0.083 0.000 0.756 171 E HN 0.736 nan 8.360 nan 0.000 0.491 172 T N -3.202 111.375 114.554 0.039 0.000 3.055 172 T HA 0.138 4.446 4.350 -0.070 0.000 0.265 172 T C 1.608 176.298 174.700 -0.016 0.000 1.111 172 T CA 1.066 63.170 62.100 0.007 0.000 1.118 172 T CB 0.206 69.073 68.868 -0.003 0.000 0.909 172 T HN 0.248 nan 8.240 nan 0.000 0.501 173 G N 0.679 109.466 108.800 -0.022 0.000 2.194 173 G HA2 -0.195 3.723 3.960 -0.070 0.000 0.236 173 G HA3 -0.195 3.723 3.960 -0.070 0.000 0.236 173 G C -0.203 174.610 174.900 -0.145 0.000 0.987 173 G CA 0.030 45.091 45.100 -0.066 0.000 0.635 173 G HN 0.652 nan 8.290 nan 0.000 0.520 174 E N -0.345 119.781 120.200 -0.124 0.000 2.202 174 E HA 0.524 4.832 4.350 -0.070 0.000 0.272 174 E C -0.566 175.951 176.600 -0.137 0.000 0.951 174 E CA -1.151 55.146 56.400 -0.173 0.000 0.813 174 E CB 0.918 30.564 29.700 -0.089 0.000 1.151 174 E HN 0.186 nan 8.360 nan 0.000 0.398 175 Y N 1.639 121.909 120.300 -0.050 0.000 2.745 175 Y HA -0.053 4.464 4.550 -0.055 0.000 0.335 175 Y C 1.369 177.191 175.900 -0.131 0.000 1.212 175 Y CA 0.519 58.574 58.100 -0.075 0.000 1.535 175 Y CB 0.065 38.489 38.460 -0.059 0.000 1.220 175 Y HN 0.489 nan 8.280 nan 0.000 0.531 176 R N 1.600 122.077 120.500 -0.038 0.000 2.383 176 R HA 0.246 4.544 4.340 -0.070 0.000 0.205 176 R C -1.157 174.824 176.300 -0.532 0.000 0.875 176 R CA 0.431 56.329 56.100 -0.338 0.000 1.039 176 R CB 0.305 30.304 30.300 -0.502 0.000 1.267 176 R HN 0.575 nan 8.270 nan 0.000 0.635 177 Y N -1.635 118.621 120.300 -0.073 0.000 2.698 177 Y HA 0.655 5.154 4.550 -0.085 0.000 0.332 177 Y C -0.507 175.306 175.900 -0.143 0.000 1.119 177 Y CA -1.133 56.890 58.100 -0.128 0.000 1.109 177 Y CB 2.017 40.349 38.460 -0.214 0.000 1.308 177 Y HN -0.146 nan 8.280 nan 0.000 0.499 178 S N 1.204 116.931 115.700 0.045 0.000 2.571 178 S HA 0.576 5.004 4.470 -0.070 0.000 0.284 178 S C -1.457 173.094 174.600 -0.081 0.000 1.128 178 S CA -0.682 57.492 58.200 -0.044 0.000 0.970 178 S CB 0.798 63.959 63.200 -0.064 0.000 1.039 178 S HN 0.651 nan 8.310 nan 0.000 0.485 179 M N 4.555 124.097 119.600 -0.097 0.000 2.205 179 M HA 0.621 5.058 4.480 -0.070 0.000 0.344 179 M C 0.018 176.161 176.300 -0.263 0.000 1.085 179 M CA -0.363 54.806 55.300 -0.218 0.000 1.001 179 M CB 1.036 33.499 32.600 -0.229 0.000 1.626 179 M HN 0.780 nan 8.290 nan 0.000 0.442 180 G N 4.189 112.772 108.800 -0.361 0.000 2.379 180 G HA2 0.668 4.586 3.960 -0.070 0.000 0.327 180 G HA3 0.668 4.586 3.960 -0.070 0.000 0.327 180 G C -1.648 172.997 174.900 -0.424 0.000 1.145 180 G CA -0.437 44.513 45.100 -0.250 0.000 0.905 180 G HN 0.672 nan 8.290 nan 0.000 0.466 181 F N 0.692 120.612 119.950 -0.050 0.000 2.403 181 F HA 0.409 4.895 4.527 -0.068 0.000 0.355 181 F C 0.175 175.966 175.800 -0.015 0.000 1.119 181 F CA -0.830 57.158 58.000 -0.020 0.000 1.007 181 F CB 2.418 41.390 39.000 -0.047 0.000 1.194 181 F HN 0.203 nan 8.300 nan 0.000 0.443 182 Q N 2.416 122.336 119.800 0.200 0.000 2.256 182 Q HA 0.570 4.868 4.340 -0.070 0.000 0.257 182 Q C -0.890 175.232 176.000 0.205 0.000 0.936 182 Q CA -0.465 55.461 55.803 0.204 0.000 0.903 182 Q CB 2.144 31.058 28.738 0.294 0.000 1.263 182 Q HN 0.705 nan 8.270 nan 0.000 0.440 183 C N 2.468 121.898 119.300 0.216 0.000 2.397 183 C HA 0.505 4.923 4.460 -0.070 0.000 0.325 183 C C -0.100 175.027 174.990 0.230 0.000 1.201 183 C CA -0.404 58.751 59.018 0.227 0.000 1.377 183 C CB 0.599 28.536 27.740 0.327 0.000 2.038 183 C HN 0.996 nan 8.230 nan 0.000 0.457 184 E N 0.000 120.273 120.200 0.122 0.000 2.725 184 E HA 0.000 4.308 4.350 -0.070 0.000 0.291 184 E CA 0.000 56.454 56.400 0.090 0.000 0.976 184 E CB 0.000 29.612 29.700 -0.146 0.000 0.812 184 E HN 0.000 nan 8.360 nan 0.000 0.440