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 1kuv_1_A DATA FIRST_RESID 30 DATA SEQUENCE HTLPANEFRC LTPEDAAGVF EIEREAFISV SGNCPLNLDE VQHFLTLCPE DATA SEQUENCE LSLGWFVEGR LVAFIIGSLW DEERLTQESL ALHRPRGHSA HLHALAVHRS DATA SEQUENCE FRQQGKGSVL LWRYLHHVGA QPAVRRAVLM CEDALVPFYQ RFGFHPAGPC DATA SEQUENCE AIVVGSLTFT EMHCSL 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 30 H HA 0.000 nan 4.556 nan 0.000 0.296 30 H C 0.000 175.332 175.328 0.006 0.000 0.993 30 H CA 0.000 56.050 56.048 0.003 0.000 1.023 30 H CB 0.000 29.765 29.762 0.005 0.000 1.292 31 T N 1.255 115.566 114.554 -0.405 0.000 2.802 31 T HA 0.557 4.907 4.350 -0.001 0.000 0.311 31 T C -1.506 173.082 174.700 -0.187 0.000 1.405 31 T CA -0.683 61.257 62.100 -0.266 0.000 1.016 31 T CB 1.561 70.240 68.868 -0.315 0.000 1.352 31 T HN 0.182 nan 8.240 nan 0.000 0.498 32 L N 4.255 125.419 121.223 -0.099 0.000 2.276 32 L HA 0.498 4.838 4.340 -0.001 0.000 0.286 32 L C -1.701 175.143 176.870 -0.044 0.000 1.061 32 L CA -1.888 52.917 54.840 -0.058 0.000 0.807 32 L CB 1.140 43.188 42.059 -0.019 0.000 1.177 32 L HN 0.547 nan 8.230 nan 0.000 0.429 33 P HA 0.098 nan 4.420 nan 0.000 0.272 33 P C 0.188 177.509 177.300 0.035 0.000 1.223 33 P CA -0.361 62.736 63.100 -0.006 0.000 0.784 33 P CB 1.525 33.221 31.700 -0.007 0.000 0.923 34 A N 3.522 126.375 122.820 0.054 0.000 1.873 34 A HA -0.102 4.218 4.320 -0.001 0.000 0.215 34 A C 0.565 178.226 177.584 0.129 0.000 1.186 34 A CA 1.357 53.447 52.037 0.087 0.000 0.616 34 A CB -0.829 18.228 19.000 0.095 0.000 0.823 34 A HN 0.746 nan 8.150 nan 0.000 0.442 35 N N -1.376 117.395 118.700 0.119 0.000 2.336 35 N HA 0.490 5.230 4.740 -0.001 0.000 0.290 35 N C -1.266 174.234 175.510 -0.016 0.000 1.058 35 N CA -0.417 52.697 53.050 0.106 0.000 0.865 35 N CB 1.941 40.535 38.487 0.179 0.000 1.581 35 N HN 0.434 nan 8.380 nan 0.000 0.480 36 E N 2.299 122.414 120.200 -0.141 0.000 2.278 36 E HA 0.409 4.759 4.350 -0.001 0.000 0.272 36 E C -1.606 174.869 176.600 -0.209 0.000 0.890 36 E CA -0.564 55.789 56.400 -0.077 0.000 0.770 36 E CB 0.963 30.656 29.700 -0.010 0.000 1.212 36 E HN 0.294 nan 8.360 nan 0.000 0.415 37 F N 4.046 123.937 119.950 -0.098 0.000 2.426 37 F HA 0.554 5.080 4.527 -0.001 0.000 0.348 37 F C 0.365 176.162 175.800 -0.005 0.000 1.124 37 F CA -0.545 57.415 58.000 -0.067 0.000 1.008 37 F CB 1.404 40.291 39.000 -0.190 0.000 1.139 37 F HN 0.491 nan 8.300 nan 0.000 0.452 38 R N 1.004 121.639 120.500 0.225 0.000 2.734 38 R HA 0.758 5.098 4.340 -0.001 0.000 0.271 38 R C -1.714 174.671 176.300 0.140 0.000 1.021 38 R CA -0.831 55.339 56.100 0.117 0.000 0.893 38 R CB 0.713 31.028 30.300 0.024 0.000 1.244 38 R HN 0.544 nan 8.270 nan 0.000 0.464 39 C N 1.377 120.718 119.300 0.067 0.000 2.657 39 C HA 0.345 4.805 4.460 -0.001 0.000 0.404 39 C C 0.415 175.485 174.990 0.133 0.000 1.291 39 C CA -0.405 58.670 59.018 0.095 0.000 2.218 39 C CB -0.095 27.683 27.740 0.064 0.000 2.687 39 C HN 0.484 nan 8.230 nan 0.000 0.634 40 L N 2.112 123.433 121.223 0.162 0.000 2.439 40 L HA 0.586 4.926 4.340 -0.001 0.000 0.259 40 L C 0.874 177.799 176.870 0.092 0.000 1.129 40 L CA 0.689 55.624 54.840 0.158 0.000 0.803 40 L CB 1.086 43.242 42.059 0.163 0.000 1.161 40 L HN 0.932 nan 8.230 nan 0.000 0.462 41 T N -2.343 112.255 114.554 0.074 0.000 2.901 41 T HA 0.496 4.846 4.350 -0.001 0.000 0.293 41 T C -2.173 172.545 174.700 0.031 0.000 1.084 41 T CA -1.655 60.468 62.100 0.038 0.000 1.008 41 T CB 1.945 70.825 68.868 0.019 0.000 1.170 41 T HN 0.445 nan 8.240 nan 0.000 0.509 42 P HA -0.182 nan 4.420 nan 0.000 0.217 42 P C 0.874 178.177 177.300 0.005 0.000 1.148 42 P CA 1.419 64.519 63.100 -0.000 0.000 0.834 42 P CB 0.100 31.793 31.700 -0.011 0.000 0.783 43 E N -0.256 119.952 120.200 0.013 0.000 2.268 43 E HA -0.123 4.227 4.350 -0.001 0.000 0.195 43 E C 1.337 177.960 176.600 0.038 0.000 0.995 43 E CA 0.734 57.145 56.400 0.018 0.000 0.836 43 E CB -0.434 29.274 29.700 0.013 0.000 0.763 43 E HN 0.372 nan 8.360 nan 0.000 0.491 44 D N 0.226 120.660 120.400 0.056 0.000 2.340 44 D HA 0.050 4.690 4.640 -0.001 0.000 0.220 44 D C 1.591 177.904 176.300 0.022 0.000 1.039 44 D CA 0.348 54.400 54.000 0.087 0.000 0.866 44 D CB 0.290 41.188 40.800 0.163 0.000 0.913 44 D HN 0.154 nan 8.370 nan 0.000 0.523 45 A N 1.516 124.339 122.820 0.004 0.000 1.883 45 A HA -0.149 4.171 4.320 -0.001 0.000 0.217 45 A C 2.383 179.968 177.584 0.003 0.000 1.186 45 A CA 2.003 54.027 52.037 -0.022 0.000 0.624 45 A CB -0.534 18.447 19.000 -0.032 0.000 0.822 45 A HN 0.262 nan 8.150 nan 0.000 0.444 46 A N -0.574 122.262 122.820 0.027 0.000 1.877 46 A HA 0.103 4.422 4.320 -0.001 0.000 0.216 46 A C 2.471 180.101 177.584 0.076 0.000 1.186 46 A CA 2.076 54.154 52.037 0.069 0.000 0.620 46 A CB -1.509 17.525 19.000 0.056 0.000 0.822 46 A HN 0.789 nan 8.150 nan 0.000 0.443 47 G N -0.247 108.574 108.800 0.036 0.000 2.446 47 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.217 47 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.217 47 G C 1.707 176.575 174.900 -0.052 0.000 1.168 47 G CA 2.171 47.276 45.100 0.010 0.000 0.771 47 G HN 1.123 nan 8.290 nan 0.000 0.551 48 V N -1.282 118.534 119.914 -0.164 0.000 2.407 48 V HA -0.073 4.046 4.120 -0.001 0.000 0.248 48 V C 2.358 178.345 176.094 -0.179 0.000 1.055 48 V CA 2.086 64.118 62.300 -0.448 0.000 1.049 48 V CB -0.669 30.642 31.823 -0.854 0.000 0.662 48 V HN 0.199 nan 8.190 nan 0.000 0.455 49 F N 1.814 121.669 119.950 -0.160 0.000 2.171 49 F HA 0.008 4.533 4.527 -0.003 0.000 0.300 49 F C 2.357 178.158 175.800 0.002 0.000 1.090 49 F CA 2.030 59.997 58.000 -0.056 0.000 1.293 49 F CB -0.335 38.641 39.000 -0.040 0.000 1.013 49 F HN 0.199 nan 8.300 nan 0.000 0.486 50 E N 0.514 120.682 120.200 -0.053 0.000 2.077 50 E HA -0.190 4.160 4.350 -0.001 0.000 0.193 50 E C 2.547 179.080 176.600 -0.111 0.000 0.989 50 E CA 1.462 57.792 56.400 -0.116 0.000 0.800 50 E CB -0.593 29.106 29.700 -0.002 0.000 0.746 50 E HN 0.466 nan 8.360 nan 0.000 0.452 51 I N 1.146 121.708 120.570 -0.013 0.000 2.226 51 I HA -0.256 3.913 4.170 -0.001 0.000 0.245 51 I C 2.228 178.371 176.117 0.042 0.000 1.100 51 I CA 1.170 62.501 61.300 0.051 0.000 1.374 51 I CB -0.276 37.879 38.000 0.259 0.000 1.057 51 I HN 0.106 nan 8.210 nan 0.000 0.413 52 E N 0.609 120.874 120.200 0.109 0.000 2.153 52 E HA -0.212 4.138 4.350 -0.001 0.000 0.194 52 E C 2.287 178.895 176.600 0.013 0.000 0.988 52 E CA 0.837 57.381 56.400 0.241 0.000 0.811 52 E CB -0.075 29.804 29.700 0.297 0.000 0.746 52 E HN 0.454 nan 8.360 nan 0.000 0.466 53 R N 0.652 120.991 120.500 -0.268 0.000 2.105 53 R HA -0.145 4.195 4.340 -0.001 0.000 0.239 53 R C 2.366 178.579 176.300 -0.145 0.000 1.135 53 R CA 1.182 57.113 56.100 -0.282 0.000 0.967 53 R CB -0.062 30.005 30.300 -0.389 0.000 0.861 53 R HN 0.114 nan 8.270 nan 0.000 0.442 54 E N 0.419 120.529 120.200 -0.150 0.000 2.166 54 E HA 0.012 4.362 4.350 -0.001 0.000 0.192 54 E C 1.717 178.207 176.600 -0.182 0.000 0.967 54 E CA 0.884 57.191 56.400 -0.154 0.000 0.840 54 E CB 0.193 29.779 29.700 -0.190 0.000 0.795 54 E HN 0.253 nan 8.360 nan 0.000 0.470 55 A N -0.308 122.370 122.820 -0.237 0.000 1.929 55 A HA -0.006 4.313 4.320 -0.001 0.000 0.216 55 A C 1.694 178.952 177.584 -0.543 0.000 1.176 55 A CA 1.057 52.815 52.037 -0.464 0.000 0.628 55 A CB -0.370 18.223 19.000 -0.679 0.000 0.816 55 A HN 0.259 nan 8.150 nan 0.000 0.444 56 F N -1.413 118.518 119.950 -0.032 0.000 2.537 56 F HA 0.283 4.808 4.527 -0.004 0.000 0.275 56 F C 1.996 177.791 175.800 -0.009 0.000 0.947 56 F CA -0.026 57.972 58.000 -0.003 0.000 1.238 56 F CB -0.193 38.826 39.000 0.031 0.000 1.071 56 F HN -0.026 nan 8.300 nan 0.000 0.749 57 I N 0.594 121.269 120.570 0.176 0.000 2.208 57 I HA -0.301 3.869 4.170 -0.001 0.000 0.245 57 I C 2.566 178.703 176.117 0.033 0.000 1.097 57 I CA 1.805 63.154 61.300 0.082 0.000 1.363 57 I CB -0.622 37.390 38.000 0.021 0.000 1.051 57 I HN 0.247 nan 8.210 nan 0.000 0.413 58 S N 0.205 115.902 115.700 -0.006 0.000 2.469 58 S HA -0.062 4.408 4.470 -0.001 0.000 0.238 58 S C 1.658 176.248 174.600 -0.017 0.000 0.998 58 S CA 0.980 59.164 58.200 -0.026 0.000 0.957 58 S CB -0.289 62.876 63.200 -0.059 0.000 0.764 58 S HN 0.283 nan 8.310 nan 0.000 0.514 59 V N 1.177 121.091 119.914 -0.000 0.000 3.621 59 V HA 0.252 4.372 4.120 -0.001 0.000 0.263 59 V C 1.917 178.029 176.094 0.029 0.000 1.272 59 V CA 0.881 63.182 62.300 0.002 0.000 1.080 59 V CB 0.366 32.181 31.823 -0.014 0.000 0.816 59 V HN 0.758 nan 8.190 nan 0.000 0.451 60 S N -1.592 114.143 115.700 0.058 0.000 2.820 60 S HA 0.381 4.851 4.470 -0.001 0.000 0.265 60 S C 1.432 176.068 174.600 0.059 0.000 1.043 60 S CA 0.753 58.991 58.200 0.064 0.000 1.245 60 S CB 1.063 64.325 63.200 0.104 0.000 1.187 60 S HN 1.087 nan 8.310 nan 0.000 0.673 61 G N 1.476 110.310 108.800 0.057 0.000 2.162 61 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.260 61 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.260 61 G C -0.149 174.791 174.900 0.067 0.000 0.976 61 G CA 0.364 45.495 45.100 0.050 0.000 0.655 61 G HN 0.871 nan 8.290 nan 0.000 0.533 62 N N -1.056 117.698 118.700 0.089 0.000 2.825 62 N HA 0.731 5.470 4.740 -0.001 0.000 0.253 62 N C -0.412 175.166 175.510 0.113 0.000 1.426 62 N CA 0.128 53.234 53.050 0.094 0.000 0.851 62 N CB 1.400 39.934 38.487 0.078 0.000 1.470 62 N HN 0.990 nan 8.380 nan 0.000 0.517 63 C N -0.014 119.334 119.300 0.081 0.000 3.173 63 C HA 0.674 5.134 4.460 -0.001 0.000 0.310 63 C C -1.477 173.450 174.990 -0.106 0.000 1.306 63 C CA -1.211 57.808 59.018 0.001 0.000 1.426 63 C CB 1.567 29.380 27.740 0.121 0.000 1.800 63 C HN 0.698 nan 8.230 nan 0.000 0.470 64 P HA -0.059 nan 4.420 nan 0.000 0.216 64 P C -0.023 177.240 177.300 -0.062 0.000 1.153 64 P CA 1.423 64.370 63.100 -0.254 0.000 0.858 64 P CB 0.188 31.620 31.700 -0.447 0.000 0.789 65 L N 0.071 121.294 121.223 0.001 0.000 2.438 65 L HA 0.322 4.662 4.340 -0.001 0.000 0.270 65 L C -0.013 176.913 176.870 0.093 0.000 0.972 65 L CA -1.235 53.640 54.840 0.057 0.000 0.831 65 L CB 1.746 43.858 42.059 0.088 0.000 1.273 65 L HN -0.094 nan 8.230 nan 0.000 0.405 66 N N 2.145 120.843 118.700 -0.004 0.000 2.434 66 N HA 0.191 4.931 4.740 -0.001 0.000 0.266 66 N C 0.709 176.023 175.510 -0.327 0.000 1.223 66 N CA -0.786 52.172 53.050 -0.152 0.000 0.972 66 N CB 0.781 39.168 38.487 -0.166 0.000 1.207 66 N HN 0.552 nan 8.380 nan 0.000 0.525 67 L N -0.110 120.679 121.223 -0.723 0.000 2.064 67 L HA -0.246 4.094 4.340 -0.001 0.000 0.216 67 L C 1.390 178.103 176.870 -0.262 0.000 1.077 67 L CA 2.064 56.603 54.840 -0.501 0.000 0.766 67 L CB -0.941 40.773 42.059 -0.576 0.000 0.890 67 L HN 0.788 nan 8.230 nan 0.000 0.435 68 D N -1.233 119.022 120.400 -0.242 0.000 2.144 68 D HA -0.164 4.476 4.640 -0.001 0.000 0.200 68 D C 2.052 178.251 176.300 -0.169 0.000 0.978 68 D CA 1.195 55.088 54.000 -0.177 0.000 0.833 68 D CB 0.085 40.783 40.800 -0.170 0.000 0.961 68 D HN 0.526 nan 8.370 nan 0.000 0.470 69 E N -0.391 119.701 120.200 -0.180 0.000 2.152 69 E HA -0.120 4.230 4.350 -0.001 0.000 0.192 69 E C 2.317 178.834 176.600 -0.138 0.000 0.983 69 E CA 0.931 57.207 56.400 -0.207 0.000 0.818 69 E CB 0.134 29.750 29.700 -0.141 0.000 0.758 69 E HN 0.335 nan 8.360 nan 0.000 0.467 70 V N -0.846 119.029 119.914 -0.064 0.000 2.453 70 V HA -0.215 3.904 4.120 -0.001 0.000 0.247 70 V C 1.947 178.027 176.094 -0.024 0.000 1.048 70 V CA 1.365 63.664 62.300 -0.001 0.000 1.049 70 V CB -0.459 31.348 31.823 -0.026 0.000 0.672 70 V HN 0.123 nan 8.190 nan 0.000 0.457 71 Q N -0.176 119.587 119.800 -0.062 0.000 2.084 71 Q HA -0.230 4.109 4.340 -0.001 0.000 0.202 71 Q C 2.223 178.189 176.000 -0.058 0.000 0.978 71 Q CA 2.142 57.913 55.803 -0.053 0.000 0.844 71 Q CB -0.438 28.263 28.738 -0.062 0.000 0.898 71 Q HN 0.917 nan 8.270 nan 0.000 0.426 72 H N 0.275 119.213 119.070 -0.220 0.000 2.251 72 H HA -0.192 4.364 4.556 0.000 0.000 0.294 72 H C 1.538 176.703 175.328 -0.270 0.000 1.078 72 H CA 2.151 58.013 56.048 -0.310 0.000 1.246 72 H CB -0.349 29.097 29.762 -0.528 0.000 1.358 72 H HN 0.142 nan 8.280 nan 0.000 0.488 73 F N 0.180 120.011 119.950 -0.199 0.000 2.216 73 F HA -0.076 4.449 4.527 -0.002 0.000 0.300 73 F C 2.421 178.093 175.800 -0.214 0.000 1.085 73 F CA 0.789 58.614 58.000 -0.292 0.000 1.326 73 F CB -0.579 38.278 39.000 -0.239 0.000 1.027 73 F HN 0.175 nan 8.300 nan 0.000 0.497 74 L N -1.069 120.171 121.223 0.028 0.000 2.552 74 L HA -0.092 4.248 4.340 -0.001 0.000 0.227 74 L C 1.863 178.716 176.870 -0.029 0.000 1.146 74 L CA 0.754 55.602 54.840 0.014 0.000 0.858 74 L CB -0.755 41.317 42.059 0.021 0.000 0.969 74 L HN 0.162 nan 8.230 nan 0.000 0.451 75 T N -0.133 114.372 114.554 -0.082 0.000 2.988 75 T HA 0.034 4.383 4.350 -0.001 0.000 0.240 75 T C 1.659 176.295 174.700 -0.106 0.000 1.014 75 T CA 0.619 62.668 62.100 -0.085 0.000 1.155 75 T CB 0.080 68.892 68.868 -0.092 0.000 0.872 75 T HN 0.126 nan 8.240 nan 0.000 0.440 76 L N 1.181 122.290 121.223 -0.191 0.000 2.240 76 L HA 0.252 4.592 4.340 -0.001 0.000 0.211 76 L C 1.318 178.061 176.870 -0.211 0.000 1.106 76 L CA 0.188 54.920 54.840 -0.180 0.000 0.793 76 L CB -0.848 41.081 42.059 -0.217 0.000 0.927 76 L HN 0.417 nan 8.230 nan 0.000 0.446 77 C N -4.793 114.366 119.300 -0.235 0.000 3.482 77 C HA 0.523 4.983 4.460 -0.001 0.000 0.208 77 C C -1.737 173.226 174.990 -0.045 0.000 1.306 77 C CA -1.251 57.651 59.018 -0.193 0.000 1.254 77 C CB -0.059 27.407 27.740 -0.456 0.000 1.832 77 C HN 0.054 nan 8.230 nan 0.000 0.554 78 P HA -0.157 nan 4.420 nan 0.000 0.220 78 P C 1.879 179.240 177.300 0.103 0.000 1.148 78 P CA 1.763 64.895 63.100 0.053 0.000 0.803 78 P CB 0.158 31.881 31.700 0.039 0.000 0.782 79 E N 0.290 120.551 120.200 0.102 0.000 2.338 79 E HA -0.120 4.230 4.350 -0.001 0.000 0.197 79 E C 1.242 177.989 176.600 0.244 0.000 1.007 79 E CA 0.884 57.388 56.400 0.172 0.000 0.849 79 E CB -0.936 28.835 29.700 0.118 0.000 0.774 79 E HN 0.327 nan 8.360 nan 0.000 0.506 80 L N 2.059 123.388 121.223 0.177 0.000 2.728 80 L HA 0.161 4.500 4.340 -0.001 0.000 0.235 80 L C 0.698 177.795 176.870 0.379 0.000 1.197 80 L CA -0.210 54.764 54.840 0.223 0.000 0.992 80 L CB 0.028 42.181 42.059 0.157 0.000 1.263 80 L HN 0.061 nan 8.230 nan 0.000 0.484 81 S N -0.144 115.764 115.700 0.347 0.000 2.638 81 S HA 0.802 5.272 4.470 -0.001 0.000 0.302 81 S C -0.996 173.826 174.600 0.371 0.000 1.096 81 S CA -0.705 57.712 58.200 0.363 0.000 0.953 81 S CB 2.982 66.317 63.200 0.223 0.000 1.107 81 S HN 0.021 nan 8.310 nan 0.000 0.503 82 L N 0.604 122.048 121.223 0.369 0.000 2.513 82 L HA 0.838 5.178 4.340 -0.001 0.000 0.261 82 L C -0.404 176.655 176.870 0.314 0.000 0.945 82 L CA 0.241 55.276 54.840 0.325 0.000 0.848 82 L CB 1.740 44.062 42.059 0.439 0.000 1.334 82 L HN 1.185 nan 8.230 nan 0.000 0.407 83 G N 2.121 111.112 108.800 0.318 0.000 2.620 83 G HA2 0.483 4.443 3.960 -0.001 0.000 0.301 83 G HA3 0.483 4.443 3.960 -0.001 0.000 0.301 83 G C -2.500 172.558 174.900 0.264 0.000 1.347 83 G CA -0.427 44.837 45.100 0.273 0.000 0.971 83 G HN 0.535 nan 8.290 nan 0.000 0.488 84 W N 2.954 124.155 121.300 -0.166 0.000 2.429 84 W HA 0.745 5.405 4.660 -0.000 0.000 0.314 84 W C -2.028 174.227 176.519 -0.439 0.000 1.062 84 W CA -2.100 55.047 57.345 -0.330 0.000 1.211 84 W CB 1.324 30.563 29.460 -0.369 0.000 1.305 84 W HN 0.241 nan 8.180 nan 0.000 0.476 85 F N 4.513 124.535 119.950 0.121 0.000 2.482 85 F HA 0.465 4.992 4.527 0.000 0.000 0.331 85 F C -0.105 175.732 175.800 0.062 0.000 1.115 85 F CA -1.038 56.982 58.000 0.034 0.000 0.955 85 F CB 1.719 40.708 39.000 -0.017 0.000 1.136 85 F HN -0.174 nan 8.300 nan 0.000 0.452 86 V N 3.173 123.133 119.914 0.078 0.000 2.378 86 V HA 0.296 4.415 4.120 -0.001 0.000 0.288 86 V C -0.341 175.780 176.094 0.044 0.000 1.016 86 V CA -1.060 61.265 62.300 0.041 0.000 0.840 86 V CB 1.290 33.036 31.823 -0.128 0.000 0.994 86 V HN 0.790 nan 8.190 nan 0.000 0.431 87 E N 3.686 123.928 120.200 0.071 0.000 2.360 87 E HA -0.276 4.073 4.350 -0.001 0.000 0.238 87 E C 1.197 177.829 176.600 0.053 0.000 1.186 87 E CA 0.946 57.377 56.400 0.051 0.000 0.719 87 E CB -1.466 28.262 29.700 0.047 0.000 1.236 87 E HN 1.627 nan 8.360 nan 0.000 0.386 88 G N -0.042 108.808 108.800 0.084 0.000 2.148 88 G HA2 -0.342 3.618 3.960 -0.001 0.000 0.254 88 G HA3 -0.342 3.618 3.960 -0.001 0.000 0.254 88 G C 0.109 175.120 174.900 0.186 0.000 0.981 88 G CA 0.641 45.801 45.100 0.100 0.000 0.670 88 G HN 0.221 nan 8.290 nan 0.000 0.528 89 R N -0.661 119.939 120.500 0.167 0.000 2.621 89 R HA 0.553 4.892 4.340 -0.001 0.000 0.292 89 R C -0.321 175.914 176.300 -0.107 0.000 0.969 89 R CA -1.186 54.957 56.100 0.071 0.000 0.887 89 R CB 1.746 32.014 30.300 -0.053 0.000 1.180 89 R HN 0.281 nan 8.270 nan 0.000 0.450 90 L N 3.547 124.589 121.223 -0.302 0.000 2.462 90 L HA 0.021 4.360 4.340 -0.001 0.000 0.272 90 L C 0.879 177.455 176.870 -0.489 0.000 1.166 90 L CA 0.513 54.889 54.840 -0.773 0.000 0.880 90 L CB 0.898 42.587 42.059 -0.617 0.000 1.142 90 L HN 0.621 nan 8.230 nan 0.000 0.473 91 V N 1.938 121.528 119.914 -0.540 0.000 3.548 91 V HA 0.795 4.915 4.120 -0.001 0.000 0.279 91 V C 0.370 176.270 176.094 -0.323 0.000 1.446 91 V CA 0.438 62.388 62.300 -0.582 0.000 1.023 91 V CB -0.325 30.780 31.823 -1.196 0.000 0.820 91 V HN 0.969 nan 8.190 nan 0.000 0.438 92 A N 0.998 123.704 122.820 -0.191 0.000 2.594 92 A HA 0.859 5.179 4.320 -0.001 0.000 0.296 92 A C -1.253 176.387 177.584 0.094 0.000 1.061 92 A CA -0.336 51.664 52.037 -0.063 0.000 0.689 92 A CB 1.555 20.514 19.000 -0.068 0.000 1.280 92 A HN 1.391 nan 8.150 nan 0.000 0.406 93 F N -0.358 119.588 119.950 -0.006 0.000 2.668 93 F HA 0.897 5.422 4.527 -0.002 0.000 0.309 93 F C -1.579 174.232 175.800 0.019 0.000 1.117 93 F CA -1.233 56.780 58.000 0.022 0.000 0.951 93 F CB 1.177 40.180 39.000 0.004 0.000 1.323 93 F HN 0.457 nan 8.300 nan 0.000 0.451 94 I N 3.801 124.475 120.570 0.173 0.000 2.569 94 I HA 0.439 4.608 4.170 -0.001 0.000 0.290 94 I C -1.375 174.837 176.117 0.159 0.000 1.088 94 I CA -0.808 60.471 61.300 -0.035 0.000 1.047 94 I CB 2.112 39.871 38.000 -0.400 0.000 1.237 94 I HN 0.457 nan 8.210 nan 0.000 0.421 95 I N 4.663 125.324 120.570 0.152 0.000 2.436 95 I HA 0.642 4.811 4.170 -0.001 0.000 0.289 95 I C 0.367 176.493 176.117 0.014 0.000 1.010 95 I CA -0.190 61.188 61.300 0.131 0.000 1.098 95 I CB 1.332 39.422 38.000 0.150 0.000 1.266 95 I HN 0.674 nan 8.210 nan 0.000 0.434 96 G N 3.641 112.458 108.800 0.029 0.000 2.949 96 G HA2 0.834 4.794 3.960 -0.001 0.000 0.285 96 G HA3 0.834 4.794 3.960 -0.001 0.000 0.285 96 G C -1.083 173.727 174.900 -0.151 0.000 1.395 96 G CA -0.403 44.719 45.100 0.037 0.000 0.901 96 G HN 0.703 nan 8.290 nan 0.000 0.519 97 S N -1.748 113.948 115.700 -0.006 0.000 2.636 97 S HA 0.652 5.122 4.470 -0.001 0.000 0.268 97 S C -1.371 173.424 174.600 0.326 0.000 1.159 97 S CA -0.834 57.413 58.200 0.078 0.000 0.815 97 S CB 0.908 64.006 63.200 -0.170 0.000 1.130 97 S HN 0.631 nan 8.310 nan 0.000 0.471 98 L N 1.644 123.159 121.223 0.487 0.000 2.343 98 L HA 0.606 4.946 4.340 -0.001 0.000 0.275 98 L C -0.498 176.588 176.870 0.360 0.000 1.056 98 L CA -0.540 54.481 54.840 0.303 0.000 0.804 98 L CB 1.328 43.463 42.059 0.128 0.000 1.203 98 L HN 0.750 nan 8.230 nan 0.000 0.440 99 W N 3.438 124.773 121.300 0.059 0.000 2.936 99 W HA 0.242 4.904 4.660 0.003 0.000 0.338 99 W C -0.930 175.575 176.519 -0.025 0.000 1.121 99 W CA -0.716 56.644 57.345 0.025 0.000 1.209 99 W CB 2.300 31.759 29.460 -0.002 0.000 1.420 99 W HN 0.655 nan 8.180 nan 0.000 0.516 100 D N 1.290 121.214 120.400 -0.794 0.000 2.538 100 D HA 0.175 4.815 4.640 -0.001 0.000 0.231 100 D C -0.500 175.360 176.300 -0.733 0.000 1.229 100 D CA 0.035 53.661 54.000 -0.623 0.000 0.828 100 D CB 0.364 40.888 40.800 -0.460 0.000 1.035 100 D HN 0.369 nan 8.370 nan 0.000 0.495 101 E N 0.053 119.613 120.200 -1.066 0.000 2.312 101 E HA 0.168 4.518 4.350 -0.001 0.000 0.267 101 E C 0.370 176.918 176.600 -0.087 0.000 0.894 101 E CA -0.736 55.368 56.400 -0.494 0.000 0.773 101 E CB 2.637 32.091 29.700 -0.409 0.000 1.241 101 E HN -0.012 nan 8.360 nan 0.000 0.432 102 E N 1.885 122.077 120.200 -0.014 0.000 2.070 102 E HA -0.187 4.163 4.350 -0.001 0.000 0.197 102 E C -0.062 176.611 176.600 0.123 0.000 1.004 102 E CA 1.385 57.800 56.400 0.026 0.000 0.805 102 E CB 0.380 30.103 29.700 0.038 0.000 0.744 102 E HN 0.266 nan 8.360 nan 0.000 0.451 103 R N -0.169 120.467 120.500 0.227 0.000 2.832 103 R HA 0.352 4.691 4.340 -0.001 0.000 0.271 103 R C -0.927 175.542 176.300 0.281 0.000 0.996 103 R CA -1.125 55.131 56.100 0.261 0.000 0.977 103 R CB 1.126 31.542 30.300 0.192 0.000 1.168 103 R HN 0.029 nan 8.270 nan 0.000 0.482 104 L N 1.254 122.505 121.223 0.048 0.000 2.439 104 L HA 0.268 4.607 4.340 -0.001 0.000 0.269 104 L C 0.585 177.361 176.870 -0.158 0.000 1.179 104 L CA 0.755 55.424 54.840 -0.284 0.000 0.828 104 L CB 1.042 42.862 42.059 -0.397 0.000 1.106 104 L HN 0.869 nan 8.230 nan 0.000 0.467 105 T N -0.716 113.670 114.554 -0.280 0.000 2.838 105 T HA 0.313 4.663 4.350 -0.001 0.000 0.292 105 T C 0.481 175.091 174.700 -0.151 0.000 1.113 105 T CA -0.599 61.439 62.100 -0.104 0.000 1.008 105 T CB 1.175 70.081 68.868 0.064 0.000 1.259 105 T HN 0.343 nan 8.240 nan 0.000 0.520 106 Q N 0.694 120.463 119.800 -0.052 0.000 2.135 106 Q HA -0.149 4.190 4.340 -0.001 0.000 0.204 106 Q C 2.048 178.028 176.000 -0.033 0.000 0.981 106 Q CA 2.570 58.352 55.803 -0.035 0.000 0.856 106 Q CB -0.387 28.354 28.738 0.004 0.000 0.902 106 Q HN 0.904 nan 8.270 nan 0.000 0.425 107 E N -0.950 119.247 120.200 -0.006 0.000 2.274 107 E HA -0.121 4.228 4.350 -0.001 0.000 0.194 107 E C 1.646 178.244 176.600 -0.004 0.000 0.996 107 E CA 1.087 57.512 56.400 0.041 0.000 0.840 107 E CB -0.274 29.504 29.700 0.129 0.000 0.772 107 E HN 0.364 nan 8.360 nan 0.000 0.491 108 S N 0.664 116.184 115.700 -0.300 0.000 2.469 108 S HA -0.106 4.364 4.470 -0.001 0.000 0.238 108 S C 1.884 176.464 174.600 -0.033 0.000 0.998 108 S CA 0.430 58.273 58.200 -0.594 0.000 0.957 108 S CB -0.257 61.924 63.200 -1.698 0.000 0.764 108 S HN 0.146 nan 8.310 nan 0.000 0.514 109 L N 1.466 122.701 121.223 0.021 0.000 2.079 109 L HA 0.173 4.512 4.340 -0.001 0.000 0.210 109 L C 2.259 179.339 176.870 0.349 0.000 1.081 109 L CA 1.582 56.523 54.840 0.168 0.000 0.752 109 L CB -0.980 41.118 42.059 0.064 0.000 0.896 109 L HN 0.558 nan 8.230 nan 0.000 0.433 110 A N -2.079 120.903 122.820 0.269 0.000 2.631 110 A HA 0.476 4.795 4.320 -0.001 0.000 0.294 110 A C 0.114 177.886 177.584 0.313 0.000 1.156 110 A CA -0.332 51.842 52.037 0.228 0.000 0.963 110 A CB -0.050 18.950 19.000 0.000 0.000 1.202 110 A HN 0.165 nan 8.150 nan 0.000 0.523 111 L N -0.561 120.971 121.223 0.516 0.000 2.323 111 L HA 0.541 4.880 4.340 -0.001 0.000 0.265 111 L C -0.573 176.725 176.870 0.715 0.000 1.012 111 L CA -1.079 54.082 54.840 0.534 0.000 0.820 111 L CB 2.096 44.425 42.059 0.449 0.000 1.334 111 L HN 0.433 nan 8.230 nan 0.000 0.427 112 H N 2.213 121.571 119.070 0.481 0.000 2.970 112 H HA 0.382 4.937 4.556 -0.001 0.000 0.315 112 H C -1.163 174.318 175.328 0.255 0.000 0.992 112 H CA -0.680 55.595 56.048 0.379 0.000 1.363 112 H CB 0.805 30.763 29.762 0.326 0.000 1.532 112 H HN 0.255 nan 8.280 nan 0.000 0.514 113 R N 6.279 126.726 120.500 -0.089 0.000 2.296 113 R HA 0.162 4.502 4.340 -0.001 0.000 0.327 113 R C -2.064 173.993 176.300 -0.405 0.000 1.137 113 R CA -1.977 54.014 56.100 -0.181 0.000 1.020 113 R CB 0.581 30.824 30.300 -0.095 0.000 1.110 113 R HN 0.620 nan 8.270 nan 0.000 0.499 114 P HA -0.157 nan 4.420 nan 0.000 0.217 114 P C 0.688 177.859 177.300 -0.215 0.000 1.148 114 P CA 1.275 64.168 63.100 -0.345 0.000 0.834 114 P CB 0.311 31.917 31.700 -0.157 0.000 0.783 115 R N -1.117 119.252 120.500 -0.218 0.000 2.334 115 R HA 0.237 4.576 4.340 -0.001 0.000 0.220 115 R C 1.222 177.287 176.300 -0.392 0.000 0.917 115 R CA 0.134 56.086 56.100 -0.247 0.000 1.073 115 R CB -0.320 29.872 30.300 -0.181 0.000 1.056 115 R HN 0.162 nan 8.270 nan 0.000 0.506 116 G N -0.266 108.341 108.800 -0.322 0.000 2.569 116 G HA2 0.052 4.012 3.960 -0.001 0.000 0.249 116 G HA3 0.052 4.012 3.960 -0.001 0.000 0.249 116 G C -0.263 174.405 174.900 -0.387 0.000 1.216 116 G CA -0.332 44.580 45.100 -0.313 0.000 0.845 116 G HN 0.327 nan 8.290 nan 0.000 0.568 117 H N -0.946 118.095 119.070 -0.049 0.000 2.755 117 H HA 0.302 4.857 4.556 -0.001 0.000 0.273 117 H C 0.431 175.754 175.328 -0.009 0.000 1.055 117 H CA -0.059 55.971 56.048 -0.031 0.000 1.191 117 H CB 0.891 30.623 29.762 -0.049 0.000 1.536 117 H HN 0.299 nan 8.280 nan 0.000 0.529 118 S N 1.105 116.861 115.700 0.093 0.000 2.449 118 S HA 0.595 5.064 4.470 -0.001 0.000 0.310 118 S C -0.099 174.598 174.600 0.163 0.000 1.096 118 S CA -0.789 57.477 58.200 0.111 0.000 1.095 118 S CB 1.361 64.630 63.200 0.114 0.000 1.007 118 S HN 0.403 nan 8.310 nan 0.000 0.474 119 A N 3.016 125.931 122.820 0.158 0.000 2.343 119 A HA 0.269 4.589 4.320 -0.001 0.000 0.305 119 A C -0.057 177.683 177.584 0.261 0.000 1.308 119 A CA -0.318 51.846 52.037 0.212 0.000 0.949 119 A CB -0.414 18.707 19.000 0.202 0.000 1.148 119 A HN 0.983 nan 8.150 nan 0.000 0.545 120 H N 4.801 123.938 119.070 0.113 0.000 2.911 120 H HA 0.268 4.823 4.556 -0.002 0.000 0.273 120 H C -0.625 174.648 175.328 -0.092 0.000 1.157 120 H CA -0.914 55.107 56.048 -0.045 0.000 1.402 120 H CB 0.333 29.995 29.762 -0.166 0.000 1.463 120 H HN 0.466 nan 8.280 nan 0.000 0.475 121 L N 6.642 127.908 121.223 0.072 0.000 2.433 121 L HA 0.004 4.343 4.340 -0.001 0.000 0.284 121 L C 0.672 177.373 176.870 -0.282 0.000 1.120 121 L CA 0.160 54.936 54.840 -0.107 0.000 0.879 121 L CB -0.072 41.896 42.059 -0.152 0.000 1.232 121 L HN 0.851 nan 8.230 nan 0.000 0.454 122 H N 2.206 121.010 119.070 -0.444 0.000 2.395 122 H HA 0.203 4.758 4.556 -0.001 0.000 0.299 122 H C 0.802 175.973 175.328 -0.261 0.000 1.070 122 H CA 1.058 56.833 56.048 -0.455 0.000 1.356 122 H CB 0.416 29.899 29.762 -0.465 0.000 1.401 122 H HN 0.712 nan 8.280 nan 0.000 0.524 123 A N 0.320 123.122 122.820 -0.029 0.000 2.517 123 A HA 0.543 4.863 4.320 -0.001 0.000 0.297 123 A C -1.883 175.672 177.584 -0.049 0.000 1.050 123 A CA -0.640 51.399 52.037 0.004 0.000 0.694 123 A CB 1.356 20.454 19.000 0.164 0.000 1.277 123 A HN 0.125 nan 8.150 nan 0.000 0.400 124 L N 1.697 122.870 121.223 -0.082 0.000 2.439 124 L HA 0.947 5.286 4.340 -0.001 0.000 0.270 124 L C -0.404 176.289 176.870 -0.295 0.000 0.972 124 L CA 0.038 54.722 54.840 -0.260 0.000 0.836 124 L CB 1.444 43.435 42.059 -0.113 0.000 1.255 124 L HN 1.681 nan 8.230 nan 0.000 0.404 125 A N 4.001 126.400 122.820 -0.701 0.000 2.604 125 A HA 0.846 5.166 4.320 -0.001 0.000 0.295 125 A C -1.894 175.418 177.584 -0.454 0.000 1.067 125 A CA -0.549 51.164 52.037 -0.540 0.000 0.683 125 A CB 1.857 20.597 19.000 -0.433 0.000 1.281 125 A HN 0.556 nan 8.150 nan 0.000 0.407 126 V N 1.645 121.399 119.914 -0.266 0.000 2.604 126 V HA 0.352 4.472 4.120 -0.001 0.000 0.305 126 V C 0.137 176.192 176.094 -0.065 0.000 1.043 126 V CA -0.549 61.660 62.300 -0.152 0.000 0.888 126 V CB 1.631 33.373 31.823 -0.135 0.000 0.995 126 V HN 1.080 nan 8.190 nan 0.000 0.429 127 H N 3.270 122.288 119.070 -0.087 0.000 3.038 127 H HA 0.036 4.593 4.556 0.001 0.000 0.338 127 H C 1.457 176.810 175.328 0.041 0.000 1.041 127 H CA 0.965 57.011 56.048 -0.003 0.000 1.394 127 H CB 0.601 30.377 29.762 0.024 0.000 1.357 127 H HN 0.615 nan 8.280 nan 0.000 0.600 128 R N 2.050 122.363 120.500 -0.312 0.000 2.119 128 R HA -0.183 4.157 4.340 -0.001 0.000 0.246 128 R C 1.465 177.775 176.300 0.017 0.000 1.146 128 R CA 2.081 58.074 56.100 -0.177 0.000 0.962 128 R CB -0.226 29.904 30.300 -0.284 0.000 0.863 128 R HN 0.644 nan 8.270 nan 0.000 0.442 129 S N -0.563 115.311 115.700 0.290 0.000 2.607 129 S HA 0.011 4.480 4.470 -0.001 0.000 0.224 129 S C 0.232 174.618 174.600 -0.356 0.000 0.969 129 S CA 0.444 58.641 58.200 -0.005 0.000 0.927 129 S CB 0.123 63.287 63.200 -0.060 0.000 0.772 129 S HN 0.284 nan 8.310 nan 0.000 0.533 130 F N 0.992 120.945 119.950 0.005 0.000 2.772 130 F HA 0.364 4.890 4.527 -0.001 0.000 0.316 130 F C 0.904 176.625 175.800 -0.132 0.000 1.114 130 F CA -0.812 57.125 58.000 -0.104 0.000 1.191 130 F CB 0.266 39.154 39.000 -0.188 0.000 1.065 130 F HN -0.144 nan 8.300 nan 0.000 0.534 131 R N 0.326 120.832 120.500 0.011 0.000 2.649 131 R HA 0.273 4.612 4.340 -0.001 0.000 0.270 131 R C 0.472 176.737 176.300 -0.058 0.000 1.105 131 R CA -0.297 55.774 56.100 -0.048 0.000 1.193 131 R CB 0.070 30.317 30.300 -0.090 0.000 1.120 131 R HN 0.230 nan 8.270 nan 0.000 0.561 132 Q N -0.184 119.577 119.800 -0.064 0.000 2.494 132 Q HA -0.238 4.102 4.340 -0.001 0.000 0.272 132 Q C -0.694 175.297 176.000 -0.015 0.000 1.145 132 Q CA 1.206 56.981 55.803 -0.046 0.000 0.943 132 Q CB -1.450 27.255 28.738 -0.056 0.000 1.338 132 Q HN 0.731 nan 8.270 nan 0.000 0.492 133 Q N -2.505 117.296 119.800 0.002 0.000 2.458 133 Q HA 0.458 4.798 4.340 -0.001 0.000 0.332 133 Q C 0.735 176.777 176.000 0.071 0.000 0.825 133 Q CA -0.050 55.770 55.803 0.028 0.000 1.076 133 Q CB 0.909 29.651 28.738 0.008 0.000 1.394 133 Q HN 0.341 nan 8.270 nan 0.000 0.393 134 G N 1.512 110.378 108.800 0.110 0.000 2.245 134 G HA2 -0.378 3.582 3.960 -0.001 0.000 0.264 134 G HA3 -0.378 3.582 3.960 -0.001 0.000 0.264 134 G C 1.180 176.228 174.900 0.248 0.000 0.985 134 G CA 0.726 45.944 45.100 0.196 0.000 0.625 134 G HN 0.295 nan 8.290 nan 0.000 0.536 135 K N 0.422 120.888 120.400 0.109 0.000 2.020 135 K HA -0.151 4.169 4.320 -0.001 0.000 0.212 135 K C 2.748 179.493 176.600 0.243 0.000 1.050 135 K CA 1.893 58.200 56.287 0.034 0.000 0.929 135 K CB -0.963 31.336 32.500 -0.334 0.000 0.714 135 K HN 0.532 nan 8.250 nan 0.000 0.443 136 G N 0.965 109.858 108.800 0.156 0.000 2.440 136 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.218 136 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.218 136 G C 1.728 176.833 174.900 0.341 0.000 1.154 136 G CA 1.072 46.283 45.100 0.185 0.000 0.767 136 G HN 0.238 nan 8.290 nan 0.000 0.552 137 S N -0.117 115.873 115.700 0.482 0.000 2.368 137 S HA -0.101 4.369 4.470 -0.001 0.000 0.225 137 S C 2.520 177.501 174.600 0.634 0.000 1.030 137 S CA 1.164 59.763 58.200 0.665 0.000 0.999 137 S CB -0.251 63.313 63.200 0.607 0.000 0.844 137 S HN 0.185 nan 8.310 nan 0.000 0.459 138 V N 2.003 122.252 119.914 0.558 0.000 2.343 138 V HA -0.115 4.005 4.120 -0.001 0.000 0.247 138 V C 2.176 178.577 176.094 0.513 0.000 1.051 138 V CA 1.394 64.026 62.300 0.554 0.000 1.036 138 V CB -0.579 31.626 31.823 0.638 0.000 0.654 138 V HN 0.424 nan 8.190 nan 0.000 0.451 139 L N -0.657 120.892 121.223 0.542 0.000 2.046 139 L HA -0.167 4.172 4.340 -0.001 0.000 0.208 139 L C 2.430 179.491 176.870 0.319 0.000 1.077 139 L CA 1.623 56.737 54.840 0.458 0.000 0.747 139 L CB -0.231 42.081 42.059 0.422 0.000 0.896 139 L HN 0.351 nan 8.230 nan 0.000 0.432 140 L N -0.746 120.595 121.223 0.197 0.000 2.046 140 L HA -0.213 4.127 4.340 -0.001 0.000 0.208 140 L C 2.026 178.956 176.870 0.099 0.000 1.077 140 L CA 1.991 56.826 54.840 -0.008 0.000 0.747 140 L CB -0.904 40.837 42.059 -0.530 0.000 0.896 140 L HN 0.261 nan 8.230 nan 0.000 0.432 141 W N -0.040 121.398 121.300 0.231 0.000 2.381 141 W HA -0.171 4.490 4.660 0.001 0.000 0.301 141 W C 2.945 179.406 176.519 -0.097 0.000 1.205 141 W CA 1.428 58.819 57.345 0.076 0.000 1.285 141 W CB -0.132 29.410 29.460 0.138 0.000 1.133 141 W HN 0.094 nan 8.180 nan 0.000 0.521 142 R N -0.658 120.035 120.500 0.322 0.000 2.081 142 R HA -0.258 4.082 4.340 -0.001 0.000 0.235 142 R C 2.194 178.653 176.300 0.266 0.000 1.131 142 R CA 1.895 58.134 56.100 0.233 0.000 0.960 142 R CB -0.982 29.392 30.300 0.124 0.000 0.856 142 R HN 0.270 nan 8.270 nan 0.000 0.436 143 Y N 0.429 120.835 120.300 0.177 0.000 2.145 143 Y HA -0.220 4.331 4.550 0.001 0.000 0.286 143 Y C 1.745 177.757 175.900 0.187 0.000 1.145 143 Y CA 1.447 59.671 58.100 0.207 0.000 1.148 143 Y CB -0.202 38.352 38.460 0.156 0.000 0.981 143 Y HN 0.066 nan 8.280 nan 0.000 0.507 144 L N -0.056 121.306 121.223 0.231 0.000 2.012 144 L HA -0.274 4.066 4.340 -0.001 0.000 0.210 144 L C 2.507 179.444 176.870 0.113 0.000 1.073 144 L CA 1.976 56.885 54.840 0.114 0.000 0.748 144 L CB -1.462 40.614 42.059 0.028 0.000 0.891 144 L HN 0.351 nan 8.230 nan 0.000 0.431 145 H N -2.310 116.891 119.070 0.218 0.000 2.357 145 H HA -0.158 4.398 4.556 0.000 0.000 0.301 145 H C 2.259 177.628 175.328 0.069 0.000 1.082 145 H CA 1.611 57.747 56.048 0.147 0.000 1.342 145 H CB -0.646 29.215 29.762 0.164 0.000 1.389 145 H HN 0.499 nan 8.280 nan 0.000 0.511 146 H N 0.880 120.011 119.070 0.101 0.000 2.290 146 H HA -0.086 4.470 4.556 -0.001 0.000 0.298 146 H C 2.186 177.466 175.328 -0.081 0.000 1.087 146 H CA 2.048 58.091 56.048 -0.008 0.000 1.291 146 H CB -0.433 29.299 29.762 -0.050 0.000 1.369 146 H HN 0.042 nan 8.280 nan 0.000 0.492 147 V N 0.186 119.807 119.914 -0.488 0.000 2.548 147 V HA -0.069 4.050 4.120 -0.001 0.000 0.249 147 V C 2.545 178.507 176.094 -0.219 0.000 1.055 147 V CA 1.632 63.635 62.300 -0.495 0.000 1.065 147 V CB -0.735 30.797 31.823 -0.485 0.000 0.681 147 V HN 0.752 nan 8.190 nan 0.000 0.462 148 G N -0.868 107.876 108.800 -0.092 0.000 2.744 148 G HA2 0.029 3.989 3.960 -0.001 0.000 0.211 148 G HA3 0.029 3.989 3.960 -0.001 0.000 0.211 148 G C 1.578 176.470 174.900 -0.013 0.000 1.143 148 G CA 0.770 45.866 45.100 -0.008 0.000 0.788 148 G HN 0.560 nan 8.290 nan 0.000 0.534 149 A N 0.197 122.985 122.820 -0.053 0.000 1.930 149 A HA 0.140 4.460 4.320 -0.001 0.000 0.215 149 A C 1.495 179.048 177.584 -0.052 0.000 1.176 149 A CA 0.357 52.371 52.037 -0.039 0.000 0.632 149 A CB -0.113 18.865 19.000 -0.037 0.000 0.819 149 A HN 0.418 nan 8.150 nan 0.000 0.445 150 Q N 0.716 120.460 119.800 -0.093 0.000 2.300 150 Q HA 0.119 4.459 4.340 -0.001 0.000 0.262 150 Q C -1.515 174.469 176.000 -0.027 0.000 1.109 150 Q CA -1.585 54.180 55.803 -0.064 0.000 0.905 150 Q CB 0.784 29.466 28.738 -0.093 0.000 1.280 150 Q HN 0.412 nan 8.270 nan 0.000 0.426 151 P HA -0.300 nan 4.420 nan 0.000 0.217 151 P C 0.756 178.077 177.300 0.034 0.000 1.148 151 P CA 1.624 64.728 63.100 0.006 0.000 0.834 151 P CB 0.307 32.009 31.700 0.004 0.000 0.783 152 A N 0.236 123.088 122.820 0.053 0.000 1.908 152 A HA -0.070 4.250 4.320 -0.001 0.000 0.218 152 A C 1.445 179.134 177.584 0.175 0.000 1.181 152 A CA 1.085 53.202 52.037 0.132 0.000 0.627 152 A CB -1.351 17.687 19.000 0.064 0.000 0.818 152 A HN 0.137 nan 8.150 nan 0.000 0.445 153 V N 0.939 120.898 119.914 0.075 0.000 2.439 153 V HA 0.110 4.229 4.120 -0.001 0.000 0.271 153 V C 1.096 177.219 176.094 0.048 0.000 1.040 153 V CA 0.316 62.654 62.300 0.064 0.000 1.002 153 V CB 0.373 32.205 31.823 0.015 0.000 1.000 153 V HN 0.539 nan 8.190 nan 0.000 0.477 154 R N 3.480 124.015 120.500 0.058 0.000 2.404 154 R HA 0.363 4.702 4.340 -0.001 0.000 0.237 154 R C 0.762 177.054 176.300 -0.013 0.000 0.907 154 R CA -0.127 55.976 56.100 0.005 0.000 1.063 154 R CB 0.780 31.058 30.300 -0.036 0.000 1.134 154 R HN 0.627 nan 8.270 nan 0.000 0.529 155 R N 0.189 120.690 120.500 0.001 0.000 2.692 155 R HA 0.602 4.941 4.340 -0.001 0.000 0.269 155 R C -2.070 174.233 176.300 0.006 0.000 1.030 155 R CA -0.585 55.497 56.100 -0.031 0.000 0.882 155 R CB 1.857 32.121 30.300 -0.060 0.000 1.250 155 R HN 0.065 nan 8.270 nan 0.000 0.465 156 A N 2.185 124.994 122.820 -0.018 0.000 2.356 156 A HA 0.665 4.985 4.320 -0.001 0.000 0.310 156 A C -0.953 176.760 177.584 0.215 0.000 1.075 156 A CA -0.545 51.556 52.037 0.107 0.000 0.746 156 A CB 1.500 20.569 19.000 0.115 0.000 1.221 156 A HN 0.636 nan 8.150 nan 0.000 0.443 157 V N 1.320 121.381 119.914 0.246 0.000 2.962 157 V HA 0.959 5.079 4.120 -0.001 0.000 0.313 157 V C -0.843 175.326 176.094 0.125 0.000 1.099 157 V CA -0.826 61.620 62.300 0.243 0.000 0.971 157 V CB 1.650 33.517 31.823 0.073 0.000 1.028 157 V HN 1.695 nan 8.190 nan 0.000 0.430 158 L N 0.866 122.093 121.223 0.006 0.000 2.838 158 L HA 0.712 5.052 4.340 -0.001 0.000 0.266 158 L C -1.344 175.382 176.870 -0.240 0.000 1.040 158 L CA -0.930 53.805 54.840 -0.176 0.000 0.906 158 L CB 1.584 43.413 42.059 -0.383 0.000 1.501 158 L HN 0.877 nan 8.230 nan 0.000 0.407 159 M N 1.897 121.326 119.600 -0.285 0.000 2.508 159 M HA 0.766 5.246 4.480 -0.001 0.000 0.327 159 M C -0.339 175.824 176.300 -0.229 0.000 1.160 159 M CA -0.493 54.644 55.300 -0.273 0.000 0.980 159 M CB 2.042 34.346 32.600 -0.493 0.000 1.693 159 M HN 0.919 nan 8.290 nan 0.000 0.452 160 C N 0.232 119.542 119.300 0.018 0.000 3.285 160 C HA 0.643 5.103 4.460 -0.001 0.000 0.325 160 C C -0.895 174.320 174.990 0.375 0.000 1.304 160 C CA -1.047 58.086 59.018 0.192 0.000 1.319 160 C CB 1.481 29.283 27.740 0.102 0.000 1.640 160 C HN 0.932 nan 8.230 nan 0.000 0.477 161 E N 1.358 121.762 120.200 0.340 0.000 2.383 161 E HA 0.208 4.557 4.350 -0.001 0.000 0.264 161 E C 0.487 177.154 176.600 0.112 0.000 1.050 161 E CA 0.009 56.508 56.400 0.165 0.000 0.896 161 E CB 0.568 30.335 29.700 0.110 0.000 0.982 161 E HN 0.603 nan 8.360 nan 0.000 0.424 162 D N 1.954 122.381 120.400 0.045 0.000 2.172 162 D HA -0.234 4.406 4.640 -0.001 0.000 0.196 162 D C 1.510 177.843 176.300 0.056 0.000 0.999 162 D CA 1.766 55.792 54.000 0.045 0.000 0.856 162 D CB -0.220 40.586 40.800 0.009 0.000 0.934 162 D HN 0.547 nan 8.370 nan 0.000 0.453 163 A N -0.407 122.438 122.820 0.041 0.000 2.209 163 A HA 0.017 4.337 4.320 -0.001 0.000 0.212 163 A C 1.949 179.564 177.584 0.051 0.000 1.158 163 A CA 0.516 52.572 52.037 0.032 0.000 0.742 163 A CB -0.299 18.703 19.000 0.002 0.000 0.790 163 A HN 0.254 nan 8.150 nan 0.000 0.472 164 L N -1.082 120.201 121.223 0.100 0.000 2.693 164 L HA 0.063 4.402 4.340 -0.001 0.000 0.235 164 L C 1.813 178.841 176.870 0.263 0.000 1.127 164 L CA -0.130 54.794 54.840 0.140 0.000 0.914 164 L CB 0.355 42.513 42.059 0.165 0.000 1.193 164 L HN 0.160 nan 8.230 nan 0.000 0.502 165 V N 1.503 121.546 119.914 0.216 0.000 2.287 165 V HA -0.184 3.936 4.120 -0.001 0.000 0.248 165 V C -0.083 176.126 176.094 0.193 0.000 1.053 165 V CA 2.223 64.651 62.300 0.213 0.000 1.027 165 V CB -1.537 30.363 31.823 0.129 0.000 0.646 165 V HN 0.382 nan 8.190 nan 0.000 0.447 166 P HA -0.211 nan 4.420 nan 0.000 0.218 166 P C 1.778 179.165 177.300 0.145 0.000 1.149 166 P CA 1.583 64.754 63.100 0.119 0.000 0.817 166 P CB -0.171 31.584 31.700 0.092 0.000 0.785 167 F N 0.606 120.555 119.950 -0.001 0.000 2.069 167 F HA -0.209 4.318 4.527 -0.000 0.000 0.298 167 F C 2.297 178.128 175.800 0.052 0.000 1.113 167 F CA 1.536 59.507 58.000 -0.048 0.000 1.214 167 F CB -1.308 37.552 39.000 -0.233 0.000 0.978 167 F HN -0.225 nan 8.300 nan 0.000 0.474 168 Y N 0.474 120.802 120.300 0.047 0.000 2.421 168 Y HA -0.182 4.367 4.550 -0.002 0.000 0.292 168 Y C 2.492 178.486 175.900 0.158 0.000 1.136 168 Y CA 1.295 59.353 58.100 -0.071 0.000 1.255 168 Y CB -0.565 37.731 38.460 -0.273 0.000 0.991 168 Y HN 0.228 nan 8.280 nan 0.000 0.552 169 Q N -0.024 119.904 119.800 0.212 0.000 2.224 169 Q HA -0.155 4.185 4.340 -0.001 0.000 0.203 169 Q C 1.880 177.915 176.000 0.057 0.000 0.970 169 Q CA 0.910 56.790 55.803 0.128 0.000 0.865 169 Q CB -0.150 28.619 28.738 0.051 0.000 0.922 169 Q HN 0.505 nan 8.270 nan 0.000 0.445 170 R N -0.450 120.031 120.500 -0.032 0.000 2.285 170 R HA -0.076 4.264 4.340 -0.001 0.000 0.213 170 R C 0.776 176.865 176.300 -0.352 0.000 1.068 170 R CA 0.806 56.769 56.100 -0.228 0.000 1.004 170 R CB 0.064 30.089 30.300 -0.459 0.000 0.873 170 R HN 0.233 nan 8.270 nan 0.000 0.467 171 F N -1.382 118.499 119.950 -0.115 0.000 2.678 171 F HA 0.318 4.845 4.527 -0.000 0.000 0.305 171 F C 1.515 177.229 175.800 -0.143 0.000 1.090 171 F CA 0.262 58.066 58.000 -0.328 0.000 1.272 171 F CB 1.276 40.010 39.000 -0.443 0.000 1.060 171 F HN 0.114 nan 8.300 nan 0.000 0.576 172 G N -0.101 108.790 108.800 0.152 0.000 2.179 172 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.220 172 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.220 172 G C 0.164 175.146 174.900 0.136 0.000 0.990 172 G CA -0.728 44.438 45.100 0.111 0.000 0.646 172 G HN 0.140 nan 8.290 nan 0.000 0.517 173 F N 1.507 121.539 119.950 0.137 0.000 2.471 173 F HA 0.610 5.138 4.527 0.001 0.000 0.353 173 F C 1.030 176.909 175.800 0.132 0.000 1.113 173 F CA 0.116 58.234 58.000 0.196 0.000 1.262 173 F CB 0.701 39.779 39.000 0.130 0.000 1.146 173 F HN 0.103 nan 8.300 nan 0.000 0.578 174 H N 2.349 121.565 119.070 0.243 0.000 2.489 174 H HA 0.310 4.866 4.556 -0.001 0.000 0.343 174 H C -2.378 173.009 175.328 0.098 0.000 1.086 174 H CA -2.479 53.657 56.048 0.146 0.000 1.198 174 H CB 0.978 30.800 29.762 0.101 0.000 1.490 174 H HN 0.253 nan 8.280 nan 0.000 0.504 175 P HA 0.098 nan 4.420 nan 0.000 0.267 175 P C -0.428 176.884 177.300 0.020 0.000 1.205 175 P CA -0.126 63.016 63.100 0.070 0.000 0.765 175 P CB 0.832 32.570 31.700 0.063 0.000 0.828 176 A N 3.073 125.838 122.820 -0.091 0.000 2.855 176 A HA 0.597 4.917 4.320 -0.001 0.000 0.301 176 A C 0.809 178.332 177.584 -0.101 0.000 1.076 176 A CA 0.023 51.967 52.037 -0.155 0.000 1.004 176 A CB -0.707 17.993 19.000 -0.500 0.000 1.152 176 A HN 0.830 nan 8.150 nan 0.000 0.531 177 G N 0.371 109.148 108.800 -0.040 0.000 2.828 177 G HA2 -0.079 3.881 3.960 -0.001 0.000 0.463 177 G HA3 -0.079 3.881 3.960 -0.001 0.000 0.463 177 G C -2.993 171.901 174.900 -0.010 0.000 1.394 177 G CA -0.648 44.443 45.100 -0.015 0.000 0.862 177 G HN 0.305 nan 8.290 nan 0.000 0.540 178 P HA 0.343 nan 4.420 nan 0.000 0.265 178 P C 0.562 177.877 177.300 0.025 0.000 1.193 178 P CA -0.097 63.015 63.100 0.020 0.000 0.765 178 P CB 0.747 32.458 31.700 0.018 0.000 0.823 179 C N 3.293 122.624 119.300 0.052 0.000 2.539 179 C HA 0.497 4.956 4.460 -0.001 0.000 0.392 179 C C 1.898 176.919 174.990 0.051 0.000 1.269 179 C CA 0.265 59.308 59.018 0.042 0.000 2.250 179 C CB -0.377 27.398 27.740 0.059 0.000 2.584 179 C HN 0.746 nan 8.230 nan 0.000 0.589 180 A N 4.553 127.390 122.820 0.027 0.000 2.067 180 A HA 0.193 4.513 4.320 -0.001 0.000 0.217 180 A C 0.949 178.554 177.584 0.034 0.000 1.156 180 A CA 0.488 52.543 52.037 0.030 0.000 0.683 180 A CB -0.448 18.567 19.000 0.026 0.000 0.808 180 A HN 0.855 nan 8.150 nan 0.000 0.455 181 I N 1.287 121.869 120.570 0.020 0.000 2.683 181 I HA 0.030 4.200 4.170 -0.001 0.000 0.286 181 I C -0.417 175.759 176.117 0.098 0.000 1.175 181 I CA 0.033 61.346 61.300 0.021 0.000 1.429 181 I CB 0.741 38.708 38.000 -0.055 0.000 1.371 181 I HN -0.098 nan 8.210 nan 0.000 0.569 182 V N 7.590 127.549 119.914 0.075 0.000 2.472 182 V HA 0.411 4.531 4.120 -0.001 0.000 0.290 182 V C 0.032 176.192 176.094 0.109 0.000 1.037 182 V CA -0.451 61.904 62.300 0.093 0.000 0.908 182 V CB 1.844 33.699 31.823 0.054 0.000 0.985 182 V HN 0.465 nan 8.190 nan 0.000 0.454 183 V N 4.326 124.327 119.914 0.146 0.000 2.637 183 V HA 0.641 4.761 4.120 -0.001 0.000 0.274 183 V C 0.649 176.805 176.094 0.103 0.000 1.004 183 V CA 0.329 62.717 62.300 0.146 0.000 0.894 183 V CB 0.669 32.649 31.823 0.260 0.000 1.046 183 V HN 1.253 nan 8.190 nan 0.000 0.467 184 G N 5.019 113.856 108.800 0.062 0.000 2.602 184 G HA2 -0.322 3.638 3.960 -0.001 0.000 0.310 184 G HA3 -0.322 3.638 3.960 -0.001 0.000 0.310 184 G C 0.971 175.882 174.900 0.018 0.000 1.183 184 G CA 1.296 46.419 45.100 0.038 0.000 0.979 184 G HN 1.676 nan 8.290 nan 0.000 0.545 185 S N 0.115 115.813 115.700 -0.003 0.000 2.632 185 S HA 0.495 4.965 4.470 -0.001 0.000 0.237 185 S C 1.089 175.641 174.600 -0.080 0.000 1.037 185 S CA 0.608 58.791 58.200 -0.030 0.000 1.009 185 S CB -0.101 63.083 63.200 -0.026 0.000 0.974 185 S HN 1.248 nan 8.310 nan 0.000 0.544 186 L N 1.833 122.985 121.223 -0.118 0.000 2.461 186 L HA 0.528 4.868 4.340 -0.001 0.000 0.272 186 L C -0.319 176.276 176.870 -0.458 0.000 1.197 186 L CA -0.280 54.384 54.840 -0.294 0.000 0.836 186 L CB -0.344 41.501 42.059 -0.357 0.000 1.105 186 L HN -0.104 nan 8.230 nan 0.000 0.477 187 T N 1.558 115.791 114.554 -0.534 0.000 2.859 187 T HA 0.699 5.048 4.350 -0.001 0.000 0.281 187 T C -0.583 173.711 174.700 -0.676 0.000 1.005 187 T CA -0.192 61.649 62.100 -0.432 0.000 1.025 187 T CB 1.171 69.917 68.868 -0.203 0.000 0.977 187 T HN 0.326 nan 8.240 nan 0.000 0.458 188 F N 0.288 120.231 119.950 -0.011 0.000 2.588 188 F HA 0.528 5.057 4.527 0.003 0.000 0.314 188 F C 0.613 176.396 175.800 -0.027 0.000 1.069 188 F CA -1.007 56.982 58.000 -0.018 0.000 0.931 188 F CB 2.259 41.240 39.000 -0.032 0.000 1.260 188 F HN 0.351 nan 8.300 nan 0.000 0.465 189 T N 0.971 115.631 114.554 0.178 0.000 2.824 189 T HA 0.238 4.588 4.350 -0.001 0.000 0.280 189 T C -0.724 173.993 174.700 0.028 0.000 0.995 189 T CA -0.639 61.505 62.100 0.073 0.000 1.009 189 T CB 1.389 70.289 68.868 0.054 0.000 0.955 189 T HN 0.532 nan 8.240 nan 0.000 0.452 190 E N 2.850 123.027 120.200 -0.038 0.000 2.249 190 E HA 0.352 4.702 4.350 -0.001 0.000 0.280 190 E C -0.671 175.827 176.600 -0.171 0.000 1.016 190 E CA -0.683 55.647 56.400 -0.116 0.000 0.830 190 E CB 0.490 30.100 29.700 -0.149 0.000 1.081 190 E HN 0.341 nan 8.360 nan 0.000 0.395 191 M N 3.524 123.054 119.600 -0.117 0.000 2.321 191 M HA 0.328 4.808 4.480 -0.001 0.000 0.315 191 M C -1.140 175.372 176.300 0.354 0.000 1.052 191 M CA -0.757 54.562 55.300 0.033 0.000 0.936 191 M CB 1.407 33.971 32.600 -0.061 0.000 1.639 191 M HN 0.483 nan 8.290 nan 0.000 0.433 192 H N 0.797 120.046 119.070 0.298 0.000 2.529 192 H HA 0.484 5.040 4.556 -0.000 0.000 0.348 192 H C -0.879 174.503 175.328 0.089 0.000 1.079 192 H CA -0.940 55.224 56.048 0.193 0.000 1.198 192 H CB 2.017 31.826 29.762 0.078 0.000 1.521 192 H HN 0.798 nan 8.280 nan 0.000 0.514 193 C N 3.427 122.666 119.300 -0.102 0.000 2.364 193 C HA 0.519 4.978 4.460 -0.001 0.000 0.324 193 C C 0.424 175.263 174.990 -0.251 0.000 1.234 193 C CA -0.489 58.262 59.018 -0.445 0.000 1.417 193 C CB -0.078 26.718 27.740 -1.573 0.000 2.101 193 C HN 0.854 nan 8.230 nan 0.000 0.466 194 S N 5.701 121.314 115.700 -0.145 0.000 2.528 194 S HA 0.622 5.091 4.470 -0.001 0.000 0.277 194 S C -0.245 174.317 174.600 -0.063 0.000 1.297 194 S CA -0.280 57.864 58.200 -0.094 0.000 1.052 194 S CB 0.083 63.237 63.200 -0.076 0.000 0.917 194 S HN 0.646 nan 8.310 nan 0.000 0.492 195 L N 0.000 121.198 121.223 -0.042 0.000 2.949 195 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 195 L CA 0.000 54.840 54.840 0.000 0.000 0.813 195 L CB 0.000 42.062 42.059 0.004 0.000 0.961 195 L HN 0.000 nan 8.230 nan 0.000 0.502