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 1m6u_1_B DATA FIRST_RESID 65 DATA SEQUENCE VGPPFELVRD YCPVVESHTG RTLDLRIIPR IDRGFDHIDE EWVGYKRNYF DATA SEQUENCE TLVSTFETAN CDLDTFLKSS FDLLVEDSSV ESRLRVQYFA IKIKAKNDDD DATA SEQUENCE DTEINLVQHT AKRDKGPQFC PSVCPLVPSP LPKHQIIREA SNVRNITKTK DATA SEQUENCE KYDSTFYLHR NHVNYEEYGV DSLLFSYPED SIQKVARYER VQFASSIXXX DATA SEQUENCE XXXXXXKHFS LHVILGAVVD PDTFHGENPG IPYDELALKN GSKGMFVYLQ DATA SEQUENCE EMKTPPLII 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 65 V HA 0.000 nan 4.120 nan 0.000 0.244 65 V C 0.000 176.288 176.094 0.323 0.000 1.182 65 V CA 0.000 62.443 62.300 0.239 0.000 1.235 65 V CB 0.000 31.925 31.823 0.170 0.000 1.184 66 G N 1.572 110.431 108.800 0.098 0.000 2.588 66 G HA2 0.544 4.504 3.960 -0.001 0.000 0.281 66 G HA3 0.544 4.504 3.960 -0.001 0.000 0.281 66 G C -2.908 171.478 174.900 -0.856 0.000 1.236 66 G CA -1.115 43.904 45.100 -0.135 0.000 0.969 66 G HN 0.286 nan 8.290 nan 0.000 0.504 67 P HA 0.233 nan 4.420 nan 0.000 0.271 67 P C -2.302 174.381 177.300 -1.028 0.000 1.216 67 P CA -0.658 61.340 63.100 -1.836 0.000 0.771 67 P CB 0.819 31.517 31.700 -1.671 0.000 0.864 68 P HA 0.241 nan 4.420 nan 0.000 0.274 68 P C -0.864 176.158 177.300 -0.463 0.000 1.237 68 P CA 0.090 62.971 63.100 -0.364 0.000 0.793 68 P CB 0.455 32.037 31.700 -0.196 0.000 0.977 69 F N 0.243 120.079 119.950 -0.189 0.000 2.523 69 F HA 0.457 4.984 4.527 -0.001 0.000 0.329 69 F C 0.870 176.601 175.800 -0.116 0.000 1.061 69 F CA -0.334 57.569 58.000 -0.162 0.000 0.967 69 F CB 1.520 40.440 39.000 -0.132 0.000 1.218 69 F HN 0.314 nan 8.300 nan 0.000 0.480 70 E N 1.689 121.930 120.200 0.069 0.000 2.314 70 E HA 0.357 4.707 4.350 -0.001 0.000 0.272 70 E C -1.613 175.000 176.600 0.021 0.000 0.884 70 E CA -1.052 55.360 56.400 0.019 0.000 0.753 70 E CB 2.429 32.112 29.700 -0.028 0.000 1.213 70 E HN 0.487 nan 8.360 nan 0.000 0.432 71 L N 4.445 125.675 121.223 0.012 0.000 2.500 71 L HA 0.032 4.371 4.340 -0.001 0.000 0.272 71 L C 0.418 177.281 176.870 -0.010 0.000 1.149 71 L CA 0.426 55.269 54.840 0.006 0.000 0.897 71 L CB 1.107 43.166 42.059 -0.000 0.000 1.178 71 L HN 0.761 nan 8.230 nan 0.000 0.473 72 V N 6.199 126.109 119.914 -0.006 0.000 2.300 72 V HA 0.098 4.217 4.120 -0.001 0.000 0.241 72 V C 0.960 177.028 176.094 -0.044 0.000 1.034 72 V CA 1.226 63.516 62.300 -0.016 0.000 1.021 72 V CB -0.317 31.514 31.823 0.014 0.000 0.662 72 V HN 0.984 nan 8.190 nan 0.000 0.458 73 R N -0.572 119.887 120.500 -0.068 0.000 2.825 73 R HA 0.261 4.600 4.340 -0.001 0.000 0.274 73 R C -2.369 173.774 176.300 -0.262 0.000 1.026 73 R CA -0.728 55.254 56.100 -0.197 0.000 0.867 73 R CB 1.047 31.151 30.300 -0.326 0.000 1.268 73 R HN 0.108 nan 8.270 nan 0.000 0.491 74 D N 0.696 120.934 120.400 -0.270 0.000 2.228 74 D HA 0.407 5.047 4.640 -0.001 0.000 0.247 74 D C -0.321 175.789 176.300 -0.316 0.000 0.995 74 D CA -0.101 53.806 54.000 -0.155 0.000 0.903 74 D CB 1.247 42.019 40.800 -0.047 0.000 1.205 74 D HN 0.380 nan 8.370 nan 0.000 0.459 75 Y N -0.208 120.123 120.300 0.052 0.000 2.661 75 Y HA 0.171 4.720 4.550 -0.001 0.000 0.129 75 Y C 1.001 176.919 175.900 0.030 0.000 0.900 75 Y CA -0.457 57.673 58.100 0.050 0.000 1.715 75 Y CB -0.327 38.184 38.460 0.085 0.000 1.115 75 Y HN 0.313 nan 8.280 nan 0.000 0.353 76 C N 3.991 123.437 119.300 0.242 0.000 2.653 76 C HA 0.331 4.790 4.460 -0.001 0.000 0.421 76 C C -2.246 172.795 174.990 0.086 0.000 1.334 76 C CA -1.453 57.634 59.018 0.115 0.000 1.885 76 C CB -0.617 27.163 27.740 0.066 0.000 2.645 76 C HN 0.239 nan 8.230 nan 0.000 0.601 77 P HA 0.381 nan 4.420 nan 0.000 0.278 77 P C -1.273 176.071 177.300 0.075 0.000 1.238 77 P CA -0.169 62.971 63.100 0.066 0.000 0.794 77 P CB 0.722 32.455 31.700 0.056 0.000 0.955 78 V N 3.166 123.139 119.914 0.099 0.000 2.487 78 V HA 0.499 4.619 4.120 -0.001 0.000 0.298 78 V C 0.169 176.381 176.094 0.195 0.000 1.028 78 V CA -0.660 61.726 62.300 0.143 0.000 0.860 78 V CB 1.791 33.713 31.823 0.165 0.000 0.991 78 V HN 0.422 nan 8.190 nan 0.000 0.427 79 V N 0.751 120.810 119.914 0.242 0.000 2.914 79 V HA 0.681 4.801 4.120 -0.001 0.000 0.314 79 V C -0.190 176.121 176.094 0.362 0.000 1.084 79 V CA -0.833 61.623 62.300 0.260 0.000 0.963 79 V CB 2.029 33.938 31.823 0.143 0.000 1.025 79 V HN 0.786 nan 8.190 nan 0.000 0.432 80 E N 2.188 122.575 120.200 0.312 0.000 2.376 80 E HA 0.092 4.442 4.350 -0.001 0.000 0.266 80 E C 1.390 178.008 176.600 0.029 0.000 1.009 80 E CA 0.867 57.315 56.400 0.081 0.000 0.902 80 E CB 1.743 31.487 29.700 0.074 0.000 0.972 80 E HN 1.071 nan 8.360 nan 0.000 0.439 81 S N 4.347 120.006 115.700 -0.069 0.000 2.400 81 S HA -0.219 4.251 4.470 -0.001 0.000 0.232 81 S C 1.269 175.768 174.600 -0.169 0.000 1.025 81 S CA 1.528 59.654 58.200 -0.123 0.000 0.993 81 S CB -0.306 62.751 63.200 -0.238 0.000 0.808 81 S HN 0.640 nan 8.310 nan 0.000 0.478 82 H N 1.694 120.724 119.070 -0.066 0.000 2.344 82 H HA 0.127 4.683 4.556 -0.001 0.000 0.307 82 H C 2.871 178.185 175.328 -0.022 0.000 1.057 82 H CA 1.763 57.786 56.048 -0.043 0.000 1.373 82 H CB -0.939 28.792 29.762 -0.051 0.000 1.421 82 H HN 0.657 nan 8.280 nan 0.000 0.532 83 T N -2.802 111.830 114.554 0.130 0.000 2.985 83 T HA 0.115 4.465 4.350 -0.001 0.000 0.266 83 T C 1.953 176.689 174.700 0.060 0.000 1.076 83 T CA 0.861 63.007 62.100 0.075 0.000 1.135 83 T CB -0.419 68.486 68.868 0.061 0.000 0.890 83 T HN 0.615 nan 8.240 nan 0.000 0.480 84 G N 1.896 110.735 108.800 0.065 0.000 2.143 84 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.249 84 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.249 84 G C 0.094 175.041 174.900 0.079 0.000 0.981 84 G CA -0.102 45.036 45.100 0.062 0.000 0.665 84 G HN 0.718 nan 8.290 nan 0.000 0.528 85 R N 0.678 121.235 120.500 0.095 0.000 2.390 85 R HA 0.427 4.766 4.340 -0.001 0.000 0.291 85 R C 0.173 176.556 176.300 0.138 0.000 1.070 85 R CA -0.067 56.093 56.100 0.101 0.000 1.014 85 R CB 0.507 30.863 30.300 0.095 0.000 1.007 85 R HN 0.172 nan 8.270 nan 0.000 0.466 86 T N 3.526 118.148 114.554 0.112 0.000 2.888 86 T HA 0.074 4.424 4.350 -0.001 0.000 0.301 86 T C 0.412 175.190 174.700 0.129 0.000 1.001 86 T CA -0.176 61.994 62.100 0.116 0.000 1.147 86 T CB 0.528 69.443 68.868 0.078 0.000 0.931 86 T HN 0.240 nan 8.240 nan 0.000 0.541 87 L N 3.600 124.907 121.223 0.140 0.000 2.292 87 L HA 0.280 4.619 4.340 -0.001 0.000 0.284 87 L C -0.198 176.701 176.870 0.047 0.000 1.065 87 L CA -0.756 54.144 54.840 0.100 0.000 0.806 87 L CB 0.904 42.966 42.059 0.004 0.000 1.175 87 L HN 0.611 nan 8.230 nan 0.000 0.431 88 D N 5.647 126.067 120.400 0.033 0.000 2.302 88 D HA 0.446 5.086 4.640 -0.001 0.000 0.248 88 D C -0.419 175.884 176.300 0.005 0.000 1.094 88 D CA 0.154 54.165 54.000 0.019 0.000 0.897 88 D CB 1.751 42.559 40.800 0.012 0.000 1.200 88 D HN 0.324 nan 8.370 nan 0.000 0.429 89 L N 1.753 122.986 121.223 0.016 0.000 2.410 89 L HA 0.556 4.896 4.340 -0.001 0.000 0.270 89 L C -0.067 176.827 176.870 0.039 0.000 0.983 89 L CA -0.786 54.073 54.840 0.032 0.000 0.822 89 L CB 2.387 44.449 42.059 0.005 0.000 1.285 89 L HN 0.128 nan 8.230 nan 0.000 0.409 90 R N 3.367 123.908 120.500 0.068 0.000 2.510 90 R HA 0.552 4.892 4.340 -0.001 0.000 0.287 90 R C -1.443 174.898 176.300 0.069 0.000 1.084 90 R CA -0.515 55.610 56.100 0.043 0.000 0.934 90 R CB 1.535 31.841 30.300 0.010 0.000 1.201 90 R HN 0.607 nan 8.270 nan 0.000 0.431 91 I N 5.670 126.266 120.570 0.044 0.000 2.529 91 I HA 0.202 4.371 4.170 -0.001 0.000 0.284 91 I C 0.225 176.326 176.117 -0.025 0.000 1.082 91 I CA -0.177 61.143 61.300 0.034 0.000 1.406 91 I CB 1.090 39.084 38.000 -0.010 0.000 1.405 91 I HN 0.511 nan 8.210 nan 0.000 0.548 92 I N 8.354 128.899 120.570 -0.041 0.000 2.555 92 I HA 0.302 4.472 4.170 -0.001 0.000 0.275 92 I C -2.457 173.580 176.117 -0.134 0.000 1.082 92 I CA -1.623 59.629 61.300 -0.080 0.000 1.167 92 I CB 0.880 38.839 38.000 -0.069 0.000 1.312 92 I HN 0.295 nan 8.210 nan 0.000 0.493 93 P HA 0.509 nan 4.420 nan 0.000 0.296 93 P C -1.000 176.082 177.300 -0.364 0.000 1.310 93 P CA -0.768 62.056 63.100 -0.460 0.000 0.900 93 P CB 2.312 33.416 31.700 -0.992 0.000 1.111 94 R N 2.288 122.678 120.500 -0.182 0.000 2.626 94 R HA 0.580 4.919 4.340 -0.001 0.000 0.274 94 R C -0.893 175.500 176.300 0.155 0.000 1.031 94 R CA -0.924 55.202 56.100 0.044 0.000 0.898 94 R CB 2.118 32.443 30.300 0.040 0.000 1.222 94 R HN 0.528 nan 8.270 nan 0.000 0.455 95 I N 2.644 123.343 120.570 0.215 0.000 2.362 95 I HA 0.188 4.357 4.170 -0.001 0.000 0.289 95 I C 0.024 176.244 176.117 0.172 0.000 0.994 95 I CA -0.272 61.149 61.300 0.202 0.000 1.158 95 I CB 1.763 39.817 38.000 0.090 0.000 1.315 95 I HN 0.462 nan 8.210 nan 0.000 0.451 96 D N 6.289 126.813 120.400 0.206 0.000 2.402 96 D HA 0.194 4.833 4.640 -0.001 0.000 0.216 96 D C 0.287 176.710 176.300 0.204 0.000 1.128 96 D CA 0.285 54.392 54.000 0.179 0.000 0.833 96 D CB 0.592 41.483 40.800 0.151 0.000 0.971 96 D HN 0.464 nan 8.370 nan 0.000 0.503 97 R N -1.717 118.944 120.500 0.269 0.000 2.828 97 R HA 0.390 4.729 4.340 -0.001 0.000 0.280 97 R C -0.133 176.365 176.300 0.330 0.000 1.020 97 R CA 0.244 56.504 56.100 0.266 0.000 0.855 97 R CB 0.407 30.838 30.300 0.219 0.000 1.278 97 R HN 0.007 nan 8.270 nan 0.000 0.495 98 G N 0.335 109.243 108.800 0.180 0.000 2.234 98 G HA2 -0.187 3.773 3.960 -0.001 0.000 0.235 98 G HA3 -0.187 3.773 3.960 -0.001 0.000 0.235 98 G C -0.676 173.912 174.900 -0.520 0.000 0.997 98 G CA 0.335 45.377 45.100 -0.096 0.000 0.623 98 G HN 0.311 nan 8.290 nan 0.000 0.514 99 F N 1.501 121.559 119.950 0.181 0.000 2.556 99 F HA 0.610 5.137 4.527 -0.001 0.000 0.314 99 F C -0.511 175.475 175.800 0.310 0.000 1.106 99 F CA -1.215 56.916 58.000 0.218 0.000 0.911 99 F CB 1.889 41.026 39.000 0.228 0.000 1.190 99 F HN -0.130 nan 8.300 nan 0.000 0.448 100 D N -0.012 120.606 120.400 0.364 0.000 2.198 100 D HA 0.151 4.790 4.640 -0.001 0.000 0.247 100 D C -0.987 175.346 176.300 0.055 0.000 1.010 100 D CA -0.394 53.727 54.000 0.201 0.000 0.880 100 D CB 1.849 42.685 40.800 0.060 0.000 1.209 100 D HN 0.539 nan 8.370 nan 0.000 0.451 101 H N 1.947 120.809 119.070 -0.347 0.000 2.556 101 H HA 0.308 4.864 4.556 -0.001 0.000 0.240 101 H C 0.534 175.599 175.328 -0.439 0.000 1.543 101 H CA -0.235 55.324 56.048 -0.815 0.000 1.287 101 H CB -0.470 28.513 29.762 -1.299 0.000 1.529 101 H HN 0.347 nan 8.280 nan 0.000 0.553 102 I N 1.121 121.426 120.570 -0.442 0.000 3.158 102 I HA 0.090 4.259 4.170 -0.001 0.000 0.224 102 I C 1.706 177.553 176.117 -0.450 0.000 1.041 102 I CA 1.011 62.103 61.300 -0.346 0.000 1.433 102 I CB -0.574 37.309 38.000 -0.194 0.000 1.288 102 I HN 0.618 nan 8.210 nan 0.000 0.424 103 D N 0.628 120.825 120.400 -0.337 0.000 2.376 103 D HA 0.364 5.004 4.640 -0.001 0.000 0.281 103 D C 1.010 177.092 176.300 -0.363 0.000 1.215 103 D CA 0.349 54.180 54.000 -0.282 0.000 1.062 103 D CB -0.359 40.349 40.800 -0.153 0.000 1.124 103 D HN 0.442 nan 8.370 nan 0.000 0.550 104 E N -0.335 119.753 120.200 -0.186 0.000 2.528 104 E HA 0.397 4.747 4.350 -0.001 0.000 0.237 104 E C -0.184 176.398 176.600 -0.031 0.000 1.408 104 E CA 0.345 56.691 56.400 -0.089 0.000 1.571 104 E CB -0.926 28.763 29.700 -0.018 0.000 1.395 104 E HN 0.489 nan 8.360 nan 0.000 0.438 105 E N -1.581 118.546 120.200 -0.122 0.000 2.366 105 E HA 0.524 4.874 4.350 -0.001 0.000 0.278 105 E C -1.425 175.124 176.600 -0.086 0.000 0.923 105 E CA -0.943 55.443 56.400 -0.023 0.000 0.761 105 E CB 1.441 31.130 29.700 -0.020 0.000 1.231 105 E HN 0.447 nan 8.360 nan 0.000 0.443 106 W N 1.790 123.131 121.300 0.067 0.000 2.314 106 W HA 0.473 5.133 4.660 -0.000 0.000 0.310 106 W C -0.693 175.873 176.519 0.079 0.000 1.075 106 W CA -0.440 56.961 57.345 0.093 0.000 1.253 106 W CB 1.148 30.604 29.460 -0.006 0.000 1.238 106 W HN 0.132 nan 8.180 nan 0.000 0.440 107 V N 3.361 123.407 119.914 0.220 0.000 2.630 107 V HA 0.961 5.081 4.120 -0.001 0.000 0.305 107 V C 0.297 176.342 176.094 -0.081 0.000 1.046 107 V CA -0.879 61.405 62.300 -0.027 0.000 0.934 107 V CB 1.430 33.087 31.823 -0.277 0.000 1.003 107 V HN 0.633 nan 8.190 nan 0.000 0.451 108 G N 2.100 110.696 108.800 -0.340 0.000 2.719 108 G HA2 0.655 4.615 3.960 -0.001 0.000 0.298 108 G HA3 0.655 4.615 3.960 -0.001 0.000 0.298 108 G C -1.996 172.626 174.900 -0.463 0.000 1.411 108 G CA -0.393 44.417 45.100 -0.484 0.000 0.991 108 G HN 0.482 nan 8.290 nan 0.000 0.509 109 Y N 0.746 120.962 120.300 -0.140 0.000 2.485 109 Y HA 0.564 5.114 4.550 -0.001 0.000 0.345 109 Y C 1.009 176.841 175.900 -0.114 0.000 0.998 109 Y CA -0.831 57.196 58.100 -0.122 0.000 1.059 109 Y CB 1.891 40.298 38.460 -0.088 0.000 1.234 109 Y HN 0.837 nan 8.280 nan 0.000 0.461 110 K N 0.962 121.418 120.400 0.094 0.000 2.620 110 K HA 0.254 4.574 4.320 -0.001 0.000 0.278 110 K C 1.068 177.637 176.600 -0.051 0.000 0.967 110 K CA 1.256 57.543 56.287 -0.000 0.000 1.017 110 K CB -0.788 31.694 32.500 -0.030 0.000 0.853 110 K HN 1.411 nan 8.250 nan 0.000 0.504 111 R N -0.776 119.647 120.500 -0.129 0.000 3.785 111 R HA -0.182 4.157 4.340 -0.001 0.000 0.476 111 R C 0.598 176.598 176.300 -0.501 0.000 0.905 111 R CA 2.039 57.977 56.100 -0.270 0.000 1.412 111 R CB -2.714 27.508 30.300 -0.129 0.000 2.077 111 R HN 1.573 nan 8.270 nan 0.000 0.504 112 N N 0.032 118.560 118.700 -0.287 0.000 2.514 112 N HA 0.434 5.173 4.740 -0.001 0.000 0.277 112 N C -0.917 174.427 175.510 -0.277 0.000 1.126 112 N CA -0.168 52.762 53.050 -0.201 0.000 0.978 112 N CB 0.297 38.747 38.487 -0.061 0.000 1.106 112 N HN 0.451 nan 8.380 nan 0.000 0.461 113 Y N 4.296 124.621 120.300 0.042 0.000 2.417 113 Y HA 0.263 4.812 4.550 -0.001 0.000 0.336 113 Y C -0.090 175.820 175.900 0.016 0.000 0.961 113 Y CA -1.140 56.955 58.100 -0.009 0.000 1.215 113 Y CB 0.057 38.523 38.460 0.011 0.000 1.120 113 Y HN 0.324 nan 8.280 nan 0.000 0.499 114 F N -0.341 119.708 119.950 0.166 0.000 2.370 114 F HA 0.828 5.355 4.527 -0.001 0.000 0.319 114 F C -0.088 175.830 175.800 0.197 0.000 1.129 114 F CA -1.064 57.039 58.000 0.172 0.000 1.109 114 F CB 0.703 39.850 39.000 0.245 0.000 1.262 114 F HN 0.213 nan 8.300 nan 0.000 0.534 115 T N 3.750 118.638 114.554 0.557 0.000 2.807 115 T HA 0.577 4.926 4.350 -0.001 0.000 0.279 115 T C -1.524 173.472 174.700 0.493 0.000 0.993 115 T CA -0.383 61.957 62.100 0.400 0.000 0.970 115 T CB 1.307 70.318 68.868 0.238 0.000 0.950 115 T HN 0.689 nan 8.240 nan 0.000 0.441 116 L N 5.797 127.301 121.223 0.469 0.000 2.404 116 L HA 0.754 5.094 4.340 -0.001 0.000 0.272 116 L C -0.610 176.452 176.870 0.320 0.000 0.980 116 L CA -0.813 54.268 54.840 0.401 0.000 0.836 116 L CB 1.276 43.619 42.059 0.474 0.000 1.238 116 L HN 0.523 nan 8.230 nan 0.000 0.408 117 V N 1.869 121.899 119.914 0.193 0.000 2.994 117 V HA 1.024 5.143 4.120 -0.001 0.000 0.318 117 V C -0.233 175.898 176.094 0.061 0.000 1.085 117 V CA -0.366 62.012 62.300 0.129 0.000 0.998 117 V CB 1.643 33.528 31.823 0.104 0.000 1.063 117 V HN 0.977 nan 8.190 nan 0.000 0.447 118 S N 0.639 116.368 115.700 0.049 0.000 2.614 118 S HA 0.726 5.196 4.470 -0.001 0.000 0.280 118 S C -0.577 174.040 174.600 0.028 0.000 1.111 118 S CA 0.139 58.343 58.200 0.005 0.000 0.847 118 S CB 1.596 64.791 63.200 -0.008 0.000 1.079 118 S HN 2.018 nan 8.310 nan 0.000 0.452 119 T N 0.459 115.017 114.554 0.007 0.000 2.669 119 T HA 0.923 5.273 4.350 -0.001 0.000 0.283 119 T C -0.869 173.889 174.700 0.097 0.000 1.019 119 T CA -0.691 61.414 62.100 0.008 0.000 1.039 119 T CB 1.161 69.958 68.868 -0.119 0.000 1.374 119 T HN 1.384 nan 8.240 nan 0.000 0.523 120 F N -1.331 118.551 119.950 -0.113 0.000 2.645 120 F HA 0.873 5.399 4.527 -0.001 0.000 0.310 120 F C -0.986 174.703 175.800 -0.185 0.000 1.102 120 F CA -1.027 56.896 58.000 -0.128 0.000 0.952 120 F CB 1.767 40.704 39.000 -0.106 0.000 1.326 120 F HN 0.978 nan 8.300 nan 0.000 0.456 121 E N 0.683 120.820 120.200 -0.105 0.000 2.317 121 E HA 0.546 4.896 4.350 -0.001 0.000 0.270 121 E C -1.696 174.821 176.600 -0.138 0.000 0.885 121 E CA -1.043 55.200 56.400 -0.262 0.000 0.760 121 E CB 2.452 32.050 29.700 -0.171 0.000 1.227 121 E HN 0.845 nan 8.360 nan 0.000 0.434 122 T N 1.124 115.538 114.554 -0.233 0.000 3.053 122 T HA 0.520 4.870 4.350 -0.001 0.000 0.363 122 T C 0.847 175.487 174.700 -0.100 0.000 1.239 122 T CA -0.130 61.886 62.100 -0.139 0.000 1.071 122 T CB 1.213 69.961 68.868 -0.199 0.000 1.089 122 T HN 0.501 nan 8.240 nan 0.000 0.527 123 A N 3.566 126.350 122.820 -0.059 0.000 1.948 123 A HA -0.141 4.179 4.320 -0.001 0.000 0.220 123 A C 1.931 179.500 177.584 -0.024 0.000 1.177 123 A CA 1.529 53.539 52.037 -0.044 0.000 0.636 123 A CB -0.534 18.449 19.000 -0.027 0.000 0.815 123 A HN 0.861 nan 8.150 nan 0.000 0.449 124 N N -1.315 117.384 118.700 -0.002 0.000 2.376 124 N HA 0.226 4.966 4.740 -0.001 0.000 0.249 124 N C -0.643 174.894 175.510 0.044 0.000 1.140 124 N CA 0.021 53.084 53.050 0.021 0.000 0.870 124 N CB -0.349 38.159 38.487 0.036 0.000 1.124 124 N HN 0.296 nan 8.380 nan 0.000 0.505 125 C N 1.519 120.836 119.300 0.028 0.000 3.094 125 C HA 0.302 4.762 4.460 -0.001 0.000 0.414 125 C C -1.373 173.631 174.990 0.023 0.000 0.993 125 C CA -0.877 58.183 59.018 0.071 0.000 1.217 125 C CB 0.407 28.245 27.740 0.164 0.000 1.603 125 C HN 0.625 nan 8.230 nan 0.000 0.564 126 D N 3.934 124.354 120.400 0.034 0.000 2.387 126 D HA 0.161 4.801 4.640 -0.001 0.000 0.251 126 D C 1.301 177.625 176.300 0.040 0.000 1.141 126 D CA -0.697 53.302 54.000 -0.002 0.000 0.987 126 D CB 0.614 41.413 40.800 -0.003 0.000 1.116 126 D HN 0.561 nan 8.370 nan 0.000 0.491 127 L N -0.321 120.898 121.223 -0.006 0.000 1.990 127 L HA -0.252 4.088 4.340 -0.001 0.000 0.213 127 L C 1.932 178.898 176.870 0.160 0.000 1.072 127 L CA 2.252 57.119 54.840 0.046 0.000 0.755 127 L CB -0.393 41.655 42.059 -0.018 0.000 0.889 127 L HN 0.573 nan 8.230 nan 0.000 0.432 128 D N -1.021 119.440 120.400 0.102 0.000 2.106 128 D HA -0.214 4.426 4.640 -0.001 0.000 0.191 128 D C 1.912 178.251 176.300 0.065 0.000 0.997 128 D CA 2.144 56.203 54.000 0.098 0.000 0.834 128 D CB 0.111 40.941 40.800 0.048 0.000 0.956 128 D HN 0.199 nan 8.370 nan 0.000 0.448 129 T N -0.610 113.987 114.554 0.071 0.000 2.746 129 T HA -0.142 4.207 4.350 -0.001 0.000 0.267 129 T C 1.598 176.388 174.700 0.150 0.000 1.039 129 T CA 1.046 63.181 62.100 0.059 0.000 1.142 129 T CB -0.597 68.318 68.868 0.078 0.000 0.866 129 T HN 0.231 nan 8.240 nan 0.000 0.444 130 F N 1.843 121.860 119.950 0.112 0.000 2.095 130 F HA -0.062 4.464 4.527 -0.000 0.000 0.298 130 F C 1.852 177.816 175.800 0.274 0.000 1.104 130 F CA 1.267 59.410 58.000 0.239 0.000 1.232 130 F CB -0.440 38.627 39.000 0.112 0.000 0.987 130 F HN 0.057 nan 8.300 nan 0.000 0.475 131 L N -0.167 121.189 121.223 0.222 0.000 2.217 131 L HA -0.150 4.189 4.340 -0.001 0.000 0.211 131 L C 2.231 179.193 176.870 0.154 0.000 1.107 131 L CA 1.215 56.162 54.840 0.179 0.000 0.783 131 L CB -0.601 41.661 42.059 0.339 0.000 0.919 131 L HN 0.108 nan 8.230 nan 0.000 0.442 132 K N -0.609 119.768 120.400 -0.037 0.000 2.186 132 K HA 0.061 4.380 4.320 -0.001 0.000 0.202 132 K C 1.158 177.677 176.600 -0.135 0.000 1.052 132 K CA 0.144 56.286 56.287 -0.241 0.000 0.965 132 K CB 0.117 32.332 32.500 -0.475 0.000 0.746 132 K HN 0.140 nan 8.250 nan 0.000 0.457 133 S N 0.566 116.174 115.700 -0.154 0.000 2.633 133 S HA 0.124 4.594 4.470 -0.001 0.000 0.257 133 S C 0.156 174.545 174.600 -0.351 0.000 1.265 133 S CA -0.571 57.454 58.200 -0.292 0.000 0.980 133 S CB 1.184 64.117 63.200 -0.445 0.000 1.017 133 S HN 0.108 nan 8.310 nan 0.000 0.577 134 S N -0.466 114.911 115.700 -0.539 0.000 2.541 134 S HA 0.757 5.227 4.470 -0.001 0.000 0.280 134 S C -1.794 172.397 174.600 -0.681 0.000 1.112 134 S CA -0.673 57.304 58.200 -0.373 0.000 0.925 134 S CB 0.264 63.404 63.200 -0.100 0.000 1.067 134 S HN 0.430 nan 8.310 nan 0.000 0.479 135 F N 1.752 121.739 119.950 0.060 0.000 2.565 135 F HA 0.538 5.065 4.527 -0.001 0.000 0.313 135 F C -0.152 175.653 175.800 0.008 0.000 1.091 135 F CA -0.821 57.224 58.000 0.075 0.000 0.915 135 F CB 1.983 41.098 39.000 0.193 0.000 1.208 135 F HN 0.380 nan 8.300 nan 0.000 0.453 136 D N 2.078 122.595 120.400 0.195 0.000 2.481 136 D HA 0.457 5.096 4.640 -0.001 0.000 0.244 136 D C -1.065 175.277 176.300 0.070 0.000 1.057 136 D CA -0.420 53.624 54.000 0.073 0.000 0.848 136 D CB 2.795 43.609 40.800 0.024 0.000 1.388 136 D HN 0.139 nan 8.370 nan 0.000 0.475 137 L N 1.149 122.374 121.223 0.003 0.000 2.334 137 L HA 0.333 4.673 4.340 -0.001 0.000 0.277 137 L C 0.058 176.927 176.870 -0.001 0.000 1.075 137 L CA -0.260 54.575 54.840 -0.009 0.000 0.804 137 L CB 0.881 42.901 42.059 -0.065 0.000 1.174 137 L HN 0.258 nan 8.230 nan 0.000 0.438 138 L N 4.616 125.848 121.223 0.015 0.000 2.352 138 L HA 0.304 4.643 4.340 -0.001 0.000 0.272 138 L C -0.377 176.498 176.870 0.008 0.000 1.109 138 L CA -0.631 54.217 54.840 0.014 0.000 0.952 138 L CB 0.713 42.788 42.059 0.027 0.000 1.314 138 L HN 0.270 nan 8.230 nan 0.000 0.427 139 V N 1.807 121.718 119.914 -0.006 0.000 2.655 139 V HA 0.001 4.121 4.120 -0.001 0.000 0.300 139 V C 0.419 176.514 176.094 0.001 0.000 1.044 139 V CA 0.091 62.387 62.300 -0.007 0.000 1.095 139 V CB 1.299 33.108 31.823 -0.025 0.000 0.952 139 V HN 0.565 nan 8.190 nan 0.000 0.485 140 E N 3.143 123.348 120.200 0.009 0.000 2.191 140 E HA 0.562 4.912 4.350 -0.001 0.000 0.274 140 E C -0.916 175.688 176.600 0.007 0.000 0.948 140 E CA -0.504 55.902 56.400 0.010 0.000 0.802 140 E CB 1.747 31.456 29.700 0.016 0.000 1.137 140 E HN 0.839 nan 8.360 nan 0.000 0.397 141 D N 1.512 121.915 120.400 0.004 0.000 2.596 141 D HA 0.482 5.121 4.640 -0.001 0.000 0.234 141 D C -1.094 175.208 176.300 0.003 0.000 1.181 141 D CA -0.400 53.602 54.000 0.003 0.000 0.856 141 D CB 1.187 41.987 40.800 -0.001 0.000 1.498 141 D HN 0.458 nan 8.370 nan 0.000 0.446 142 S N 1.051 116.753 115.700 0.003 0.000 3.184 142 S HA 0.373 4.843 4.470 -0.001 0.000 0.376 142 S C 1.424 176.025 174.600 0.002 0.000 1.163 142 S CA 1.249 59.451 58.200 0.002 0.000 1.314 142 S CB -1.587 61.613 63.200 0.002 0.000 0.962 142 S HN 1.602 nan 8.310 nan 0.000 0.543 143 S N -0.746 114.956 115.700 0.002 0.000 2.524 143 S HA -0.013 4.456 4.470 -0.001 0.000 0.249 143 S C 1.046 175.646 174.600 0.001 0.000 1.261 143 S CA 1.814 60.016 58.200 0.002 0.000 1.551 143 S CB -2.424 60.777 63.200 0.001 0.000 1.976 143 S HN 2.461 nan 8.310 nan 0.000 0.639 144 V N -0.022 119.893 119.914 0.001 0.000 2.435 144 V HA 0.916 5.036 4.120 -0.001 0.000 0.290 144 V C -0.070 176.024 176.094 -0.001 0.000 1.030 144 V CA 0.429 62.728 62.300 -0.001 0.000 0.881 144 V CB 1.106 32.927 31.823 -0.003 0.000 0.983 144 V HN 1.481 nan 8.190 nan 0.000 0.445 145 E N 2.823 123.022 120.200 -0.002 0.000 2.207 145 E HA 0.902 5.252 4.350 -0.001 0.000 0.270 145 E C -0.002 176.593 176.600 -0.007 0.000 0.927 145 E CA -0.217 56.182 56.400 -0.001 0.000 0.799 145 E CB 1.527 31.229 29.700 0.003 0.000 1.172 145 E HN 2.151 nan 8.360 nan 0.000 0.404 146 S N 0.859 116.552 115.700 -0.011 0.000 2.664 146 S HA 0.845 5.314 4.470 -0.001 0.000 0.304 146 S C 0.205 174.792 174.600 -0.022 0.000 1.099 146 S CA -0.714 57.474 58.200 -0.020 0.000 1.003 146 S CB 0.945 64.129 63.200 -0.026 0.000 1.092 146 S HN 0.424 nan 8.310 nan 0.000 0.525 147 R N 1.096 121.579 120.500 -0.029 0.000 2.480 147 R HA 0.582 4.921 4.340 -0.001 0.000 0.306 147 R C -1.507 174.765 176.300 -0.047 0.000 0.958 147 R CA -0.454 55.627 56.100 -0.032 0.000 0.861 147 R CB 1.248 31.531 30.300 -0.030 0.000 1.171 147 R HN 0.617 nan 8.270 nan 0.000 0.445 148 L N 3.372 124.561 121.223 -0.055 0.000 2.343 148 L HA 0.518 4.857 4.340 -0.001 0.000 0.278 148 L C -0.039 176.783 176.870 -0.080 0.000 0.996 148 L CA -1.170 53.622 54.840 -0.080 0.000 0.831 148 L CB 1.587 43.581 42.059 -0.108 0.000 1.232 148 L HN 0.306 nan 8.230 nan 0.000 0.413 149 R N 2.247 122.702 120.500 -0.076 0.000 2.449 149 R HA 0.231 4.571 4.340 -0.001 0.000 0.296 149 R C -0.813 175.423 176.300 -0.106 0.000 1.047 149 R CA -0.115 55.946 56.100 -0.065 0.000 1.018 149 R CB 0.582 30.851 30.300 -0.053 0.000 0.962 149 R HN 0.402 nan 8.270 nan 0.000 0.428 150 V N 6.070 125.925 119.914 -0.099 0.000 2.508 150 V HA 0.022 4.142 4.120 -0.001 0.000 0.281 150 V C 1.070 177.057 176.094 -0.177 0.000 1.041 150 V CA -0.119 62.047 62.300 -0.224 0.000 1.016 150 V CB 1.301 32.953 31.823 -0.285 0.000 0.984 150 V HN 0.778 nan 8.190 nan 0.000 0.478 151 Q N 3.652 123.276 119.800 -0.293 0.000 2.089 151 Q HA 0.136 4.475 4.340 -0.001 0.000 0.195 151 Q C -0.175 175.741 176.000 -0.140 0.000 0.963 151 Q CA 1.468 57.155 55.803 -0.193 0.000 0.834 151 Q CB 0.270 28.831 28.738 -0.295 0.000 0.906 151 Q HN 0.884 nan 8.270 nan 0.000 0.452 152 Y N -5.082 114.998 120.300 -0.367 0.000 2.732 152 Y HA 0.513 5.063 4.550 -0.001 0.000 0.342 152 Y C -1.326 174.346 175.900 -0.379 0.000 1.203 152 Y CA -2.176 55.596 58.100 -0.547 0.000 1.092 152 Y CB 0.152 37.855 38.460 -1.261 0.000 1.345 152 Y HN -0.229 nan 8.280 nan 0.000 0.458 153 F N 1.496 121.531 119.950 0.141 0.000 2.399 153 F HA 0.909 5.436 4.527 -0.000 0.000 0.328 153 F C 0.419 176.362 175.800 0.239 0.000 1.084 153 F CA -0.207 57.842 58.000 0.081 0.000 1.053 153 F CB 1.947 40.957 39.000 0.017 0.000 1.209 153 F HN 0.879 nan 8.300 nan 0.000 0.502 154 A N 2.448 125.447 122.820 0.298 0.000 2.606 154 A HA 0.809 5.129 4.320 -0.001 0.000 0.293 154 A C -1.471 176.351 177.584 0.396 0.000 1.082 154 A CA -0.602 51.685 52.037 0.416 0.000 0.685 154 A CB 1.255 20.572 19.000 0.528 0.000 1.284 154 A HN 0.674 nan 8.150 nan 0.000 0.408 155 I N 0.492 121.264 120.570 0.337 0.000 2.648 155 I HA 0.559 4.728 4.170 -0.001 0.000 0.304 155 I C -0.117 176.099 176.117 0.165 0.000 1.009 155 I CA -0.599 60.858 61.300 0.263 0.000 1.114 155 I CB 2.145 40.285 38.000 0.232 0.000 1.293 155 I HN 0.722 nan 8.210 nan 0.000 0.449 156 K N 4.479 124.898 120.400 0.032 0.000 2.502 156 K HA 0.609 4.928 4.320 -0.001 0.000 0.257 156 K C -1.828 174.670 176.600 -0.170 0.000 0.938 156 K CA -0.636 55.545 56.287 -0.177 0.000 0.819 156 K CB 2.196 34.374 32.500 -0.537 0.000 1.333 156 K HN 0.306 nan 8.250 nan 0.000 0.434 157 I N 2.453 122.850 120.570 -0.288 0.000 2.603 157 I HA 0.477 4.647 4.170 -0.001 0.000 0.300 157 I C -0.799 175.219 176.117 -0.164 0.000 1.017 157 I CA -0.313 60.834 61.300 -0.256 0.000 1.098 157 I CB 1.908 39.602 38.000 -0.510 0.000 1.279 157 I HN 0.530 nan 8.210 nan 0.000 0.437 158 K N 3.114 123.478 120.400 -0.061 0.000 2.551 158 K HA 0.858 5.178 4.320 -0.001 0.000 0.269 158 K C -1.558 175.022 176.600 -0.033 0.000 0.949 158 K CA -0.935 55.315 56.287 -0.062 0.000 0.849 158 K CB 2.416 34.867 32.500 -0.081 0.000 1.411 158 K HN 0.596 nan 8.250 nan 0.000 0.432 159 A N 1.678 124.482 122.820 -0.026 0.000 2.337 159 A HA 0.753 5.073 4.320 -0.001 0.000 0.331 159 A C -1.100 176.453 177.584 -0.052 0.000 1.137 159 A CA -0.473 51.617 52.037 0.089 0.000 0.807 159 A CB 1.348 20.515 19.000 0.279 0.000 1.250 159 A HN 0.658 nan 8.150 nan 0.000 0.468 160 K N 0.914 121.275 120.400 -0.065 0.000 2.532 160 K HA 0.279 4.599 4.320 -0.001 0.000 0.265 160 K C -1.660 174.762 176.600 -0.297 0.000 0.948 160 K CA -0.707 55.456 56.287 -0.207 0.000 0.842 160 K CB 1.615 33.925 32.500 -0.316 0.000 1.392 160 K HN 0.713 nan 8.250 nan 0.000 0.436 161 N N 2.545 121.003 118.700 -0.404 0.000 2.437 161 N HA 0.096 4.836 4.740 -0.001 0.000 0.259 161 N C -0.691 174.704 175.510 -0.192 0.000 0.983 161 N CA -0.141 52.587 53.050 -0.536 0.000 0.937 161 N CB 1.188 39.329 38.487 -0.577 0.000 1.122 161 N HN 0.554 nan 8.380 nan 0.000 0.499 162 D N 2.262 122.619 120.400 -0.071 0.000 2.358 162 D HA -0.038 4.601 4.640 -0.001 0.000 0.241 162 D C -0.355 175.920 176.300 -0.041 0.000 1.094 162 D CA 0.735 54.732 54.000 -0.005 0.000 0.907 162 D CB 0.322 41.161 40.800 0.066 0.000 0.893 162 D HN 0.581 nan 8.370 nan 0.000 0.528 163 D N -0.890 119.481 120.400 -0.048 0.000 2.539 163 D HA 0.068 4.708 4.640 -0.001 0.000 0.232 163 D C 0.372 176.650 176.300 -0.037 0.000 1.256 163 D CA -0.122 53.851 54.000 -0.044 0.000 0.810 163 D CB 0.800 41.594 40.800 -0.010 0.000 1.090 163 D HN -0.090 nan 8.370 nan 0.000 0.519 164 D N -0.688 119.678 120.400 -0.056 0.000 2.331 164 D HA 0.045 4.684 4.640 -0.001 0.000 0.300 164 D C -0.336 175.934 176.300 -0.049 0.000 1.090 164 D CA -0.009 53.961 54.000 -0.049 0.000 0.905 164 D CB 0.875 41.639 40.800 -0.061 0.000 1.600 164 D HN -0.187 nan 8.370 nan 0.000 0.511 165 D N 0.635 120.997 120.400 -0.064 0.000 2.914 165 D HA -0.107 4.532 4.640 -0.001 0.000 0.226 165 D C -0.468 175.798 176.300 -0.056 0.000 1.112 165 D CA 1.272 55.243 54.000 -0.048 0.000 0.778 165 D CB -1.570 39.214 40.800 -0.026 0.000 1.095 165 D HN 0.414 nan 8.370 nan 0.000 0.436 166 T N -3.243 111.262 114.554 -0.082 0.000 2.930 166 T HA 0.593 4.943 4.350 -0.001 0.000 0.290 166 T C 0.091 174.733 174.700 -0.097 0.000 1.052 166 T CA -0.886 61.171 62.100 -0.073 0.000 1.017 166 T CB 3.237 72.071 68.868 -0.056 0.000 1.137 166 T HN 0.084 nan 8.240 nan 0.000 0.511 167 E N -0.033 120.125 120.200 -0.070 0.000 2.345 167 E HA 0.396 4.745 4.350 -0.001 0.000 0.259 167 E C -0.801 175.783 176.600 -0.026 0.000 1.117 167 E CA -0.800 55.560 56.400 -0.067 0.000 0.913 167 E CB 0.518 30.190 29.700 -0.046 0.000 1.057 167 E HN 0.476 nan 8.360 nan 0.000 0.432 168 I N 3.677 124.263 120.570 0.026 0.000 2.521 168 I HA 0.163 4.332 4.170 -0.001 0.000 0.277 168 I C -0.785 175.427 176.117 0.159 0.000 1.054 168 I CA -0.802 60.590 61.300 0.153 0.000 1.117 168 I CB 0.473 38.677 38.000 0.340 0.000 1.217 168 I HN 0.511 nan 8.210 nan 0.000 0.469 169 N N 5.271 124.034 118.700 0.105 0.000 2.138 169 N HA 0.008 4.747 4.740 -0.001 0.000 0.271 169 N C -0.518 175.029 175.510 0.062 0.000 1.272 169 N CA 0.812 53.899 53.050 0.062 0.000 0.819 169 N CB 0.475 38.993 38.487 0.052 0.000 1.052 169 N HN 0.443 nan 8.380 nan 0.000 0.479 170 L N 1.775 122.991 121.223 -0.011 0.000 2.334 170 L HA 0.655 4.995 4.340 -0.001 0.000 0.273 170 L C -0.408 176.411 176.870 -0.085 0.000 1.013 170 L CA -1.014 53.778 54.840 -0.079 0.000 0.816 170 L CB 1.573 43.554 42.059 -0.130 0.000 1.278 170 L HN 0.166 nan 8.230 nan 0.000 0.431 171 V N 1.721 121.556 119.914 -0.132 0.000 2.789 171 V HA 0.381 4.501 4.120 -0.001 0.000 0.311 171 V C -0.749 175.175 176.094 -0.284 0.000 1.073 171 V CA -0.706 61.487 62.300 -0.178 0.000 0.921 171 V CB 2.165 33.877 31.823 -0.185 0.000 1.009 171 V HN 0.712 nan 8.190 nan 0.000 0.426 172 Q N 3.704 123.375 119.800 -0.217 0.000 2.333 172 Q HA 0.512 4.851 4.340 -0.001 0.000 0.268 172 Q C -1.071 174.854 176.000 -0.126 0.000 1.007 172 Q CA -0.672 55.041 55.803 -0.151 0.000 0.810 172 Q CB 2.001 30.737 28.738 -0.004 0.000 1.264 172 Q HN 0.723 nan 8.270 nan 0.000 0.452 173 H N 0.449 119.616 119.070 0.160 0.000 2.523 173 H HA 0.402 4.957 4.556 -0.001 0.000 0.345 173 H C 0.671 176.028 175.328 0.048 0.000 1.261 173 H CA 0.041 56.190 56.048 0.168 0.000 1.343 173 H CB 1.722 31.616 29.762 0.220 0.000 1.650 173 H HN 0.819 nan 8.280 nan 0.000 0.591 174 T N -2.873 111.785 114.554 0.173 0.000 3.517 174 T HA 0.370 4.719 4.350 -0.001 0.000 0.190 174 T C 1.307 176.004 174.700 -0.006 0.000 0.906 174 T CA 0.411 62.522 62.100 0.018 0.000 1.009 174 T CB -0.332 68.517 68.868 -0.031 0.000 1.158 174 T HN 0.506 nan 8.240 nan 0.000 0.312 175 A N 2.625 125.467 122.820 0.036 0.000 3.585 175 A HA 0.744 5.063 4.320 -0.001 0.000 0.191 175 A C 1.475 179.064 177.584 0.007 0.000 1.981 175 A CA 0.834 52.877 52.037 0.009 0.000 1.145 175 A CB -1.335 17.680 19.000 0.026 0.000 1.217 175 A HN 1.119 nan 8.150 nan 0.000 0.404 176 K N -1.426 118.990 120.400 0.027 0.000 2.584 176 K HA 0.269 4.589 4.320 -0.001 0.000 0.277 176 K C 1.408 178.014 176.600 0.009 0.000 0.960 176 K CA 1.505 57.803 56.287 0.019 0.000 0.975 176 K CB -0.991 31.528 32.500 0.031 0.000 0.885 176 K HN 1.313 nan 8.250 nan 0.000 0.515 177 R N 0.022 120.521 120.500 -0.003 0.000 2.127 177 R HA 0.041 4.381 4.340 -0.001 0.000 0.238 177 R C 2.280 178.563 176.300 -0.029 0.000 1.134 177 R CA 3.420 59.514 56.100 -0.011 0.000 0.975 177 R CB -1.446 28.853 30.300 -0.002 0.000 0.865 177 R HN 1.213 nan 8.270 nan 0.000 0.447 178 D N -3.468 116.932 120.400 -0.000 0.000 2.912 178 D HA 0.431 5.071 4.640 -0.001 0.000 0.170 178 D C 1.083 177.421 176.300 0.062 0.000 1.484 178 D CA 1.340 55.350 54.000 0.016 0.000 1.542 178 D CB -0.441 40.367 40.800 0.014 0.000 1.344 178 D HN 1.262 nan 8.370 nan 0.000 0.222 179 K N -0.271 120.156 120.400 0.044 0.000 3.353 179 K HA 0.351 4.671 4.320 -0.001 0.000 0.272 179 K C 2.180 178.805 176.600 0.041 0.000 1.071 179 K CA 1.267 57.581 56.287 0.045 0.000 0.789 179 K CB -2.732 29.804 32.500 0.059 0.000 1.325 179 K HN 2.512 nan 8.250 nan 0.000 0.464 180 G N -0.169 108.649 108.800 0.030 0.000 2.652 180 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.318 180 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.318 180 G C -1.267 173.638 174.900 0.009 0.000 1.295 180 G CA 0.529 45.638 45.100 0.015 0.000 0.999 180 G HN 1.353 nan 8.290 nan 0.000 0.548 181 P HA 0.285 nan 4.420 nan 0.000 0.268 181 P C 0.203 177.413 177.300 -0.150 0.000 1.204 181 P CA 0.233 63.279 63.100 -0.090 0.000 0.768 181 P CB 0.858 32.482 31.700 -0.127 0.000 0.842 182 Q N 1.655 121.363 119.800 -0.153 0.000 2.926 182 Q HA 0.523 4.863 4.340 -0.001 0.000 0.186 182 Q C -0.485 175.255 176.000 -0.433 0.000 1.066 182 Q CA -0.259 55.444 55.803 -0.167 0.000 0.821 182 Q CB 0.206 28.919 28.738 -0.042 0.000 2.959 182 Q HN 0.334 nan 8.270 nan 0.000 0.406 183 F N -0.211 119.700 119.950 -0.066 0.000 2.493 183 F HA 0.319 4.845 4.527 -0.001 0.000 0.329 183 F C -0.228 175.536 175.800 -0.060 0.000 1.126 183 F CA -0.908 57.065 58.000 -0.046 0.000 0.937 183 F CB 1.304 40.286 39.000 -0.029 0.000 1.146 183 F HN 0.264 nan 8.300 nan 0.000 0.442 184 C N 4.018 123.380 119.300 0.103 0.000 2.593 184 C HA 0.338 4.798 4.460 -0.001 0.000 0.409 184 C C -1.927 173.110 174.990 0.078 0.000 1.304 184 C CA -1.139 57.906 59.018 0.046 0.000 2.007 184 C CB 0.181 27.930 27.740 0.016 0.000 2.614 184 C HN 0.503 nan 8.230 nan 0.000 0.585 185 P HA 0.064 nan 4.420 nan 0.000 0.260 185 P C -0.255 177.103 177.300 0.096 0.000 1.185 185 P CA 0.546 63.685 63.100 0.065 0.000 0.763 185 P CB 0.331 31.947 31.700 -0.140 0.000 0.776 186 S N 2.034 117.864 115.700 0.217 0.000 2.632 186 S HA 0.357 4.826 4.470 -0.001 0.000 0.267 186 S C 0.119 174.813 174.600 0.157 0.000 1.276 186 S CA -0.870 57.420 58.200 0.151 0.000 0.998 186 S CB 0.612 63.892 63.200 0.133 0.000 0.953 186 S HN 0.132 nan 8.310 nan 0.000 0.547 187 V N 0.898 120.853 119.914 0.067 0.000 2.488 187 V HA 0.254 4.374 4.120 -0.001 0.000 0.277 187 V C 0.250 176.429 176.094 0.142 0.000 1.046 187 V CA -0.678 61.644 62.300 0.037 0.000 0.986 187 V CB 0.573 32.380 31.823 -0.027 0.000 0.989 187 V HN 1.074 nan 8.190 nan 0.000 0.475 188 C N 8.963 128.379 119.300 0.194 0.000 2.281 188 C HA 0.579 5.039 4.460 -0.001 0.000 0.323 188 C C -2.507 172.636 174.990 0.256 0.000 1.270 188 C CA -2.108 57.019 59.018 0.182 0.000 1.559 188 C CB 0.825 28.637 27.740 0.120 0.000 2.239 188 C HN 0.719 nan 8.230 nan 0.000 0.488 189 P HA 0.435 nan 4.420 nan 0.000 0.271 189 P C -1.000 176.554 177.300 0.424 0.000 1.220 189 P CA 0.392 63.700 63.100 0.346 0.000 0.768 189 P CB 0.447 32.196 31.700 0.081 0.000 0.848 190 L N 2.429 124.019 121.223 0.613 0.000 2.415 190 L HA 0.675 5.015 4.340 -0.001 0.000 0.256 190 L C -0.175 177.056 176.870 0.602 0.000 1.010 190 L CA -1.374 53.761 54.840 0.492 0.000 0.826 190 L CB 2.145 44.470 42.059 0.443 0.000 1.405 190 L HN 0.101 nan 8.230 nan 0.000 0.410 191 V N -1.620 118.384 119.914 0.149 0.000 2.769 191 V HA 0.667 4.786 4.120 -0.001 0.000 0.312 191 V C -2.617 173.081 176.094 -0.660 0.000 1.058 191 V CA -2.752 59.478 62.300 -0.116 0.000 0.952 191 V CB 1.257 32.983 31.823 -0.162 0.000 1.019 191 V HN 0.503 nan 8.190 nan 0.000 0.445 192 P HA 0.258 nan 4.420 nan 0.000 0.264 192 P C -0.307 176.559 177.300 -0.723 0.000 1.179 192 P CA 0.783 63.056 63.100 -1.377 0.000 0.763 192 P CB 0.529 31.517 31.700 -1.188 0.000 0.806 193 S N 2.498 117.846 115.700 -0.586 0.000 2.586 193 S HA 0.518 4.987 4.470 -0.001 0.000 0.277 193 S C -3.139 171.291 174.600 -0.284 0.000 1.131 193 S CA -1.270 56.711 58.200 -0.366 0.000 0.848 193 S CB 0.687 63.697 63.200 -0.316 0.000 1.091 193 S HN 0.022 nan 8.310 nan 0.000 0.453 194 P HA 0.300 nan 4.420 nan 0.000 0.279 194 P C -0.805 176.394 177.300 -0.168 0.000 1.239 194 P CA -0.514 62.482 63.100 -0.174 0.000 0.789 194 P CB 0.393 32.003 31.700 -0.150 0.000 0.933 195 L N 5.528 126.673 121.223 -0.129 0.000 2.433 195 L HA 0.206 4.546 4.340 -0.001 0.000 0.275 195 L C -1.835 174.974 176.870 -0.102 0.000 1.128 195 L CA -1.641 53.135 54.840 -0.108 0.000 0.875 195 L CB 0.381 42.397 42.059 -0.072 0.000 1.171 195 L HN 0.285 nan 8.230 nan 0.000 0.463 196 P HA 0.084 nan 4.420 nan 0.000 0.268 196 P C -0.272 177.008 177.300 -0.033 0.000 1.208 196 P CA 0.015 63.046 63.100 -0.115 0.000 0.777 196 P CB 0.400 31.986 31.700 -0.189 0.000 0.875 197 K N 0.064 120.454 120.400 -0.016 0.000 2.230 197 K HA 0.291 4.610 4.320 -0.001 0.000 0.253 197 K C 1.651 178.281 176.600 0.050 0.000 1.008 197 K CA 0.978 57.273 56.287 0.014 0.000 0.910 197 K CB -1.641 30.866 32.500 0.011 0.000 0.994 197 K HN 0.718 nan 8.250 nan 0.000 0.495 198 H N -0.653 118.451 119.070 0.057 0.000 2.289 198 H HA -0.168 4.387 4.556 -0.001 0.000 0.294 198 H C 2.741 178.123 175.328 0.089 0.000 1.095 198 H CA 4.159 60.253 56.048 0.076 0.000 1.256 198 H CB -1.210 28.596 29.762 0.073 0.000 1.359 198 H HN 1.021 nan 8.280 nan 0.000 0.487 199 Q N 0.402 120.251 119.800 0.081 0.000 2.096 199 Q HA -0.020 4.319 4.340 -0.001 0.000 0.204 199 Q C 2.483 178.563 176.000 0.133 0.000 0.982 199 Q CA 2.066 57.924 55.803 0.092 0.000 0.850 199 Q CB -0.617 28.165 28.738 0.074 0.000 0.901 199 Q HN 0.900 nan 8.270 nan 0.000 0.422 200 I N 0.375 121.037 120.570 0.153 0.000 2.439 200 I HA -0.143 4.026 4.170 -0.001 0.000 0.251 200 I C 2.159 178.468 176.117 0.320 0.000 1.139 200 I CA 0.475 61.932 61.300 0.261 0.000 1.438 200 I CB -0.324 37.801 38.000 0.209 0.000 1.085 200 I HN 0.310 nan 8.210 nan 0.000 0.427 201 I N 0.667 121.378 120.570 0.234 0.000 2.110 201 I HA -0.218 3.951 4.170 -0.001 0.000 0.236 201 I C 2.614 178.796 176.117 0.108 0.000 1.068 201 I CA 1.534 62.958 61.300 0.207 0.000 1.333 201 I CB -1.252 36.842 38.000 0.157 0.000 1.054 201 I HN 0.241 nan 8.210 nan 0.000 0.402 202 R N 0.297 120.853 120.500 0.092 0.000 2.159 202 R HA -0.200 4.140 4.340 -0.001 0.000 0.237 202 R C 2.101 178.418 176.300 0.029 0.000 1.131 202 R CA 1.147 57.279 56.100 0.053 0.000 0.982 202 R CB -0.221 30.117 30.300 0.063 0.000 0.868 202 R HN 0.495 nan 8.270 nan 0.000 0.453 203 E N 0.041 120.283 120.200 0.070 0.000 2.107 203 E HA -0.093 4.257 4.350 -0.001 0.000 0.191 203 E C 1.713 178.241 176.600 -0.121 0.000 0.982 203 E CA 0.859 57.293 56.400 0.056 0.000 0.809 203 E CB 0.106 29.936 29.700 0.217 0.000 0.756 203 E HN 0.341 nan 8.360 nan 0.000 0.459 204 A N 0.552 123.283 122.820 -0.148 0.000 2.072 204 A HA -0.078 4.242 4.320 -0.001 0.000 0.216 204 A C 2.124 179.510 177.584 -0.331 0.000 1.156 204 A CA 1.100 52.882 52.037 -0.425 0.000 0.701 204 A CB -0.278 18.450 19.000 -0.455 0.000 0.816 204 A HN 0.323 nan 8.150 nan 0.000 0.458 205 S N -0.373 115.213 115.700 -0.190 0.000 2.474 205 S HA -0.095 4.375 4.470 -0.001 0.000 0.235 205 S C 1.241 175.752 174.600 -0.148 0.000 0.997 205 S CA 1.228 59.337 58.200 -0.153 0.000 0.949 205 S CB -0.556 62.595 63.200 -0.081 0.000 0.766 205 S HN 0.683 nan 8.310 nan 0.000 0.517 206 N N 0.400 119.006 118.700 -0.157 0.000 2.203 206 N HA 0.171 4.910 4.740 -0.001 0.000 0.207 206 N C -0.978 174.436 175.510 -0.161 0.000 1.130 206 N CA -0.050 52.922 53.050 -0.130 0.000 0.861 206 N CB 0.721 39.155 38.487 -0.088 0.000 1.005 206 N HN 0.179 nan 8.380 nan 0.000 0.507 207 V N 3.302 123.072 119.914 -0.240 0.000 2.333 207 V HA 0.255 4.375 4.120 -0.001 0.000 0.274 207 V C 0.185 176.162 176.094 -0.194 0.000 1.028 207 V CA -0.827 61.322 62.300 -0.252 0.000 0.851 207 V CB 0.913 32.463 31.823 -0.456 0.000 1.000 207 V HN 0.236 nan 8.190 nan 0.000 0.456 208 R N 3.668 124.090 120.500 -0.130 0.000 2.347 208 R HA 0.350 4.690 4.340 -0.001 0.000 0.304 208 R C 0.193 176.439 176.300 -0.089 0.000 1.072 208 R CA -0.369 55.669 56.100 -0.103 0.000 0.980 208 R CB 0.050 30.305 30.300 -0.075 0.000 0.986 208 R HN 0.708 nan 8.270 nan 0.000 0.448 209 N N 2.502 121.151 118.700 -0.085 0.000 2.573 209 N HA -0.167 4.572 4.740 -0.001 0.000 0.275 209 N C -0.258 175.224 175.510 -0.048 0.000 1.208 209 N CA 0.297 53.309 53.050 -0.064 0.000 0.688 209 N CB -0.531 37.925 38.487 -0.050 0.000 0.882 209 N HN 0.777 nan 8.380 nan 0.000 0.548 210 I N 0.911 121.455 120.570 -0.043 0.000 2.530 210 I HA -0.195 3.974 4.170 -0.001 0.000 0.257 210 I C 2.219 178.412 176.117 0.126 0.000 1.179 210 I CA 1.467 62.782 61.300 0.024 0.000 1.440 210 I CB -0.448 37.570 38.000 0.031 0.000 1.087 210 I HN 0.579 nan 8.210 nan 0.000 0.440 211 T N 0.101 114.675 114.554 0.033 0.000 2.915 211 T HA -0.091 4.258 4.350 -0.001 0.000 0.269 211 T C 1.590 176.314 174.700 0.041 0.000 1.071 211 T CA 0.956 63.071 62.100 0.026 0.000 1.132 211 T CB -0.055 68.753 68.868 -0.100 0.000 0.878 211 T HN 0.142 nan 8.240 nan 0.000 0.479 212 K N 1.817 122.232 120.400 0.025 0.000 2.504 212 K HA 0.172 4.491 4.320 -0.001 0.000 0.199 212 K C 0.002 176.636 176.600 0.057 0.000 1.028 212 K CA 0.219 56.519 56.287 0.021 0.000 1.164 212 K CB 0.160 32.660 32.500 0.001 0.000 0.877 212 K HN 0.200 nan 8.250 nan 0.000 0.508 213 T N 0.740 115.364 114.554 0.115 0.000 2.847 213 T HA 0.242 4.592 4.350 -0.001 0.000 0.291 213 T C 0.787 175.573 174.700 0.144 0.000 0.998 213 T CA -0.587 61.609 62.100 0.161 0.000 0.967 213 T CB 1.741 70.796 68.868 0.311 0.000 0.954 213 T HN -0.042 nan 8.240 nan 0.000 0.441 214 K N 1.588 122.030 120.400 0.070 0.000 2.589 214 K HA -0.110 4.209 4.320 -0.001 0.000 0.195 214 K C 1.925 178.518 176.600 -0.011 0.000 1.040 214 K CA 0.890 57.194 56.287 0.028 0.000 0.950 214 K CB 0.231 32.731 32.500 0.000 0.000 0.781 214 K HN 0.415 nan 8.250 nan 0.000 0.486 215 K N -0.324 120.041 120.400 -0.058 0.000 2.262 215 K HA -0.007 4.312 4.320 -0.001 0.000 0.200 215 K C 1.201 177.634 176.600 -0.279 0.000 1.058 215 K CA 0.432 56.561 56.287 -0.263 0.000 0.974 215 K CB 0.251 32.432 32.500 -0.532 0.000 0.910 215 K HN 0.044 nan 8.250 nan 0.000 0.484 216 Y N 0.846 121.249 120.300 0.172 0.000 2.436 216 Y HA 0.026 4.575 4.550 -0.001 0.000 0.288 216 Y C 1.863 178.009 175.900 0.410 0.000 1.112 216 Y CA 0.646 58.948 58.100 0.337 0.000 1.220 216 Y CB -0.323 38.325 38.460 0.313 0.000 1.073 216 Y HN 0.211 nan 8.280 nan 0.000 0.552 217 D N 0.086 120.739 120.400 0.423 0.000 2.137 217 D HA -0.277 4.363 4.640 -0.001 0.000 0.189 217 D C 2.460 178.967 176.300 0.344 0.000 0.998 217 D CA 2.259 56.506 54.000 0.411 0.000 0.839 217 D CB -0.340 40.630 40.800 0.284 0.000 0.962 217 D HN 0.114 nan 8.370 nan 0.000 0.446 218 S N -1.720 114.097 115.700 0.195 0.000 2.407 218 S HA -0.209 4.261 4.470 -0.001 0.000 0.235 218 S C 1.951 176.561 174.600 0.017 0.000 1.036 218 S CA 2.196 60.455 58.200 0.097 0.000 1.013 218 S CB -0.723 62.497 63.200 0.034 0.000 0.820 218 S HN 0.419 nan 8.310 nan 0.000 0.476 219 T N 0.292 114.835 114.554 -0.018 0.000 2.896 219 T HA 0.134 4.484 4.350 -0.001 0.000 0.263 219 T C 0.935 175.365 174.700 -0.451 0.000 1.050 219 T CA 1.156 63.092 62.100 -0.273 0.000 1.140 219 T CB -0.265 68.351 68.868 -0.419 0.000 0.877 219 T HN 0.534 nan 8.240 nan 0.000 0.457 220 F N -0.795 119.142 119.950 -0.022 0.000 2.721 220 F HA 0.401 4.928 4.527 -0.001 0.000 0.301 220 F C -0.027 175.465 175.800 -0.514 0.000 1.096 220 F CA -0.641 57.221 58.000 -0.229 0.000 1.308 220 F CB 0.391 39.261 39.000 -0.217 0.000 1.086 220 F HN 0.071 nan 8.300 nan 0.000 0.587 221 Y N -0.289 120.051 120.300 0.066 0.000 2.562 221 Y HA 0.569 5.119 4.550 -0.001 0.000 0.345 221 Y C -1.121 174.679 175.900 -0.167 0.000 1.045 221 Y CA -1.646 56.398 58.100 -0.093 0.000 1.028 221 Y CB 1.980 40.321 38.460 -0.198 0.000 1.297 221 Y HN -0.326 nan 8.280 nan 0.000 0.463 222 L N 3.250 124.436 121.223 -0.061 0.000 2.343 222 L HA 0.486 4.826 4.340 -0.001 0.000 0.278 222 L C -1.334 175.448 176.870 -0.146 0.000 0.996 222 L CA -0.528 54.270 54.840 -0.069 0.000 0.831 222 L CB 0.642 42.658 42.059 -0.072 0.000 1.232 222 L HN 0.597 nan 8.230 nan 0.000 0.413 223 H N 5.328 124.476 119.070 0.131 0.000 2.872 223 H HA 0.226 4.782 4.556 -0.001 0.000 0.273 223 H C 0.943 176.305 175.328 0.057 0.000 1.205 223 H CA -0.031 56.090 56.048 0.122 0.000 1.342 223 H CB 1.013 30.939 29.762 0.273 0.000 1.469 223 H HN 0.724 nan 8.280 nan 0.000 0.487 224 R N 3.692 124.243 120.500 0.085 0.000 2.133 224 R HA -0.214 4.126 4.340 -0.001 0.000 0.245 224 R C 1.304 177.676 176.300 0.121 0.000 1.137 224 R CA 2.112 58.253 56.100 0.069 0.000 0.947 224 R CB -0.012 30.317 30.300 0.049 0.000 0.865 224 R HN 0.586 nan 8.270 nan 0.000 0.437 225 N N -0.293 118.419 118.700 0.019 0.000 2.651 225 N HA -0.187 4.552 4.740 -0.001 0.000 0.193 225 N C 0.225 175.511 175.510 -0.373 0.000 1.149 225 N CA 1.109 54.076 53.050 -0.139 0.000 0.933 225 N CB -0.299 38.038 38.487 -0.250 0.000 0.974 225 N HN 0.504 nan 8.380 nan 0.000 0.448 226 H N -0.697 118.380 119.070 0.011 0.000 2.784 226 H HA 0.336 4.892 4.556 -0.000 0.000 0.273 226 H C -0.056 175.230 175.328 -0.071 0.000 1.112 226 H CA -0.375 55.650 56.048 -0.038 0.000 1.162 226 H CB 0.890 30.662 29.762 0.016 0.000 1.586 226 H HN -0.013 nan 8.280 nan 0.000 0.548 227 V N 1.888 121.789 119.914 -0.022 0.000 2.644 227 V HA 0.058 4.178 4.120 -0.001 0.000 0.295 227 V C 0.846 176.820 176.094 -0.200 0.000 1.053 227 V CA -0.787 61.487 62.300 -0.044 0.000 0.987 227 V CB 2.093 33.892 31.823 -0.040 0.000 1.006 227 V HN 0.367 nan 8.190 nan 0.000 0.472 228 N N 2.524 121.198 118.700 -0.045 0.000 2.401 228 N HA 0.148 4.888 4.740 -0.001 0.000 0.255 228 N C 0.497 176.129 175.510 0.204 0.000 1.110 228 N CA -0.257 52.787 53.050 -0.010 0.000 0.949 228 N CB 0.336 38.872 38.487 0.082 0.000 1.110 228 N HN 0.739 nan 8.380 nan 0.000 0.490 229 Y N 1.859 122.223 120.300 0.108 0.000 2.509 229 Y HA -0.149 4.401 4.550 -0.001 0.000 0.293 229 Y C 2.581 178.681 175.900 0.334 0.000 1.133 229 Y CA 0.496 58.732 58.100 0.226 0.000 1.283 229 Y CB -0.051 38.567 38.460 0.263 0.000 1.001 229 Y HN 0.736 nan 8.280 nan 0.000 0.555 230 E N 1.663 122.083 120.200 0.368 0.000 2.113 230 E HA -0.329 4.021 4.350 -0.001 0.000 0.210 230 E C 1.602 178.350 176.600 0.247 0.000 1.040 230 E CA 2.088 58.638 56.400 0.250 0.000 0.847 230 E CB -1.074 28.722 29.700 0.159 0.000 0.755 230 E HN 0.671 nan 8.360 nan 0.000 0.459 231 E N -0.914 119.452 120.200 0.276 0.000 2.368 231 E HA 0.439 4.789 4.350 -0.001 0.000 0.188 231 E C -0.436 176.180 176.600 0.028 0.000 1.061 231 E CA -0.385 56.086 56.400 0.118 0.000 0.933 231 E CB -0.419 29.291 29.700 0.015 0.000 1.091 231 E HN 0.632 nan 8.360 nan 0.000 0.458 232 Y N -0.655 119.743 120.300 0.163 0.000 2.335 232 Y HA 0.564 5.114 4.550 -0.001 0.000 0.338 232 Y C 1.191 177.226 175.900 0.225 0.000 0.977 232 Y CA -1.380 56.829 58.100 0.181 0.000 1.114 232 Y CB 2.158 40.742 38.460 0.207 0.000 1.182 232 Y HN 0.187 nan 8.280 nan 0.000 0.463 233 G N 1.130 110.082 108.800 0.253 0.000 2.572 233 G HA2 0.302 4.261 3.960 -0.001 0.000 0.261 233 G HA3 0.302 4.261 3.960 -0.001 0.000 0.261 233 G C 0.736 175.791 174.900 0.258 0.000 1.197 233 G CA -0.616 44.599 45.100 0.191 0.000 0.870 233 G HN 0.613 nan 8.290 nan 0.000 0.548 234 V N 0.534 120.517 119.914 0.115 0.000 2.546 234 V HA -0.126 3.994 4.120 -0.001 0.000 0.254 234 V C 1.504 177.669 176.094 0.118 0.000 1.076 234 V CA 1.915 64.225 62.300 0.017 0.000 1.087 234 V CB -0.320 31.482 31.823 -0.035 0.000 0.674 234 V HN 0.595 nan 8.190 nan 0.000 0.470 235 D N -0.304 120.185 120.400 0.149 0.000 2.388 235 D HA 0.152 4.792 4.640 -0.001 0.000 0.221 235 D C 0.726 177.135 176.300 0.181 0.000 1.133 235 D CA 0.126 54.214 54.000 0.145 0.000 0.831 235 D CB 0.300 41.149 40.800 0.081 0.000 0.962 235 D HN 0.356 nan 8.370 nan 0.000 0.502 236 S N 0.928 116.793 115.700 0.275 0.000 2.568 236 S HA -0.009 4.461 4.470 -0.001 0.000 0.282 236 S C 1.407 176.103 174.600 0.159 0.000 1.338 236 S CA -0.548 57.770 58.200 0.196 0.000 1.045 236 S CB 1.399 64.757 63.200 0.264 0.000 0.873 236 S HN 0.131 nan 8.310 nan 0.000 0.516 237 L N 3.179 124.468 121.223 0.110 0.000 2.127 237 L HA -0.091 4.249 4.340 -0.001 0.000 0.211 237 L C 1.971 178.985 176.870 0.240 0.000 1.089 237 L CA 1.456 56.409 54.840 0.188 0.000 0.757 237 L CB -0.785 41.360 42.059 0.144 0.000 0.899 237 L HN 0.754 nan 8.230 nan 0.000 0.434 238 L N -1.051 120.190 121.223 0.030 0.000 2.043 238 L HA -0.238 4.102 4.340 -0.001 0.000 0.212 238 L C 2.082 178.820 176.870 -0.219 0.000 1.075 238 L CA 2.009 56.737 54.840 -0.188 0.000 0.752 238 L CB -0.722 41.007 42.059 -0.551 0.000 0.891 238 L HN 0.274 nan 8.230 nan 0.000 0.432 239 F N -0.881 119.109 119.950 0.067 0.000 2.558 239 F HA -0.027 4.500 4.527 -0.000 0.000 0.298 239 F C 2.354 178.204 175.800 0.083 0.000 1.119 239 F CA 0.608 58.612 58.000 0.007 0.000 1.451 239 F CB -0.490 38.471 39.000 -0.064 0.000 1.091 239 F HN 0.228 nan 8.300 nan 0.000 0.563 240 S N -1.858 114.014 115.700 0.286 0.000 2.593 240 S HA 0.011 4.481 4.470 -0.001 0.000 0.217 240 S C 0.175 174.908 174.600 0.221 0.000 0.966 240 S CA -0.207 58.133 58.200 0.233 0.000 0.914 240 S CB -0.852 62.462 63.200 0.191 0.000 0.776 240 S HN 0.162 nan 8.310 nan 0.000 0.523 241 Y N 2.915 123.285 120.300 0.116 0.000 2.336 241 Y HA 0.291 4.841 4.550 -0.001 0.000 0.331 241 Y C -1.281 174.559 175.900 -0.101 0.000 1.211 241 Y CA -1.726 56.364 58.100 -0.017 0.000 1.346 241 Y CB 0.255 38.720 38.460 0.009 0.000 1.271 241 Y HN 0.045 nan 8.280 nan 0.000 0.538 242 P HA -0.120 nan 4.420 nan 0.000 0.215 242 P C -0.513 176.784 177.300 -0.004 0.000 1.157 242 P CA 1.586 64.606 63.100 -0.133 0.000 0.863 242 P CB 0.410 31.942 31.700 -0.279 0.000 0.787 243 E N -0.943 119.276 120.200 0.032 0.000 2.244 243 E HA 0.117 4.466 4.350 -0.001 0.000 0.266 243 E C 0.163 176.811 176.600 0.081 0.000 0.914 243 E CA -0.500 55.936 56.400 0.059 0.000 0.794 243 E CB 0.995 30.732 29.700 0.061 0.000 1.210 243 E HN -0.081 nan 8.360 nan 0.000 0.414 244 D N 0.486 120.931 120.400 0.075 0.000 2.178 244 D HA -0.100 4.540 4.640 -0.001 0.000 0.202 244 D C 0.601 176.948 176.300 0.079 0.000 0.974 244 D CA 1.080 55.129 54.000 0.081 0.000 0.841 244 D CB 0.089 40.936 40.800 0.079 0.000 0.953 244 D HN 0.286 nan 8.370 nan 0.000 0.478 245 S N 0.733 116.477 115.700 0.074 0.000 2.835 245 S HA 0.383 4.852 4.470 -0.001 0.000 0.286 245 S C 0.051 174.729 174.600 0.130 0.000 1.194 245 S CA -0.813 57.375 58.200 -0.021 0.000 1.031 245 S CB -0.218 62.920 63.200 -0.103 0.000 1.216 245 S HN -0.083 nan 8.310 nan 0.000 0.502 246 I N 3.088 123.693 120.570 0.058 0.000 2.496 246 I HA 0.127 4.297 4.170 -0.001 0.000 0.285 246 I C 0.933 177.086 176.117 0.060 0.000 1.080 246 I CA 0.250 61.587 61.300 0.062 0.000 1.404 246 I CB 0.534 38.470 38.000 -0.108 0.000 1.403 246 I HN 0.580 nan 8.210 nan 0.000 0.539 247 Q N 5.623 125.442 119.800 0.032 0.000 2.394 247 Q HA 0.199 4.539 4.340 -0.001 0.000 0.248 247 Q C 0.444 176.364 176.000 -0.134 0.000 0.992 247 Q CA -0.133 55.558 55.803 -0.187 0.000 0.888 247 Q CB 1.201 29.854 28.738 -0.143 0.000 1.257 247 Q HN 0.517 nan 8.270 nan 0.000 0.462 248 K N 0.033 120.306 120.400 -0.213 0.000 2.399 248 K HA 0.202 4.521 4.320 -0.001 0.000 0.196 248 K C -0.433 176.080 176.600 -0.144 0.000 1.103 248 K CA 0.237 56.417 56.287 -0.179 0.000 0.986 248 K CB 1.159 33.528 32.500 -0.220 0.000 0.952 248 K HN 0.245 nan 8.250 nan 0.000 0.541 249 V N 1.412 121.263 119.914 -0.106 0.000 2.577 249 V HA 0.414 4.534 4.120 -0.001 0.000 0.303 249 V C -0.929 175.153 176.094 -0.021 0.000 1.042 249 V CA -1.260 61.022 62.300 -0.030 0.000 0.872 249 V CB 1.548 33.397 31.823 0.043 0.000 0.998 249 V HN 0.113 nan 8.190 nan 0.000 0.423 250 A N 5.754 128.567 122.820 -0.012 0.000 2.343 250 A HA 0.626 4.945 4.320 -0.001 0.000 0.305 250 A C 0.414 177.888 177.584 -0.184 0.000 1.308 250 A CA -0.451 51.523 52.037 -0.105 0.000 0.949 250 A CB -0.084 18.952 19.000 0.060 0.000 1.148 250 A HN 0.893 nan 8.150 nan 0.000 0.545 251 R N 2.455 122.761 120.500 -0.324 0.000 2.288 251 R HA 0.507 4.846 4.340 -0.001 0.000 0.326 251 R C -1.888 174.174 176.300 -0.397 0.000 0.959 251 R CA -0.438 55.524 56.100 -0.231 0.000 0.834 251 R CB 0.564 30.793 30.300 -0.119 0.000 1.157 251 R HN 0.536 nan 8.270 nan 0.000 0.470 252 Y N 1.701 122.023 120.300 0.036 0.000 2.417 252 Y HA 0.294 4.844 4.550 -0.001 0.000 0.336 252 Y C 0.184 176.087 175.900 0.005 0.000 0.961 252 Y CA -0.653 57.454 58.100 0.012 0.000 1.215 252 Y CB 1.315 39.800 38.460 0.040 0.000 1.120 252 Y HN 0.535 nan 8.280 nan 0.000 0.499 253 E N 1.730 121.960 120.200 0.051 0.000 2.264 253 E HA 0.562 4.911 4.350 -0.001 0.000 0.260 253 E C -0.498 176.094 176.600 -0.014 0.000 0.961 253 E CA -1.321 55.091 56.400 0.020 0.000 0.834 253 E CB 1.004 30.690 29.700 -0.025 0.000 1.230 253 E HN 0.451 nan 8.360 nan 0.000 0.412 254 R N -0.561 119.942 120.500 0.005 0.000 3.188 254 R HA -0.160 4.180 4.340 -0.001 0.000 0.247 254 R C -1.129 175.211 176.300 0.067 0.000 0.918 254 R CA -0.027 56.116 56.100 0.073 0.000 0.629 254 R CB -1.945 28.355 30.300 0.000 0.000 1.087 254 R HN 0.110 nan 8.270 nan 0.000 0.462 255 V N 0.958 120.757 119.914 -0.191 0.000 2.555 255 V HA 0.431 4.550 4.120 -0.001 0.000 0.302 255 V C 0.311 176.024 176.094 -0.634 0.000 1.038 255 V CA -0.573 61.427 62.300 -0.501 0.000 0.887 255 V CB 1.950 33.241 31.823 -0.886 0.000 0.991 255 V HN 0.421 nan 8.190 nan 0.000 0.434 256 Q N 2.489 122.077 119.800 -0.354 0.000 2.462 256 Q HA 0.684 5.024 4.340 -0.001 0.000 0.285 256 Q C -1.528 174.442 176.000 -0.050 0.000 1.035 256 Q CA -0.913 54.809 55.803 -0.134 0.000 0.799 256 Q CB 1.803 30.504 28.738 -0.062 0.000 1.452 256 Q HN 0.399 nan 8.270 nan 0.000 0.404 257 F N 1.074 121.096 119.950 0.121 0.000 2.450 257 F HA 0.484 5.011 4.527 -0.001 0.000 0.339 257 F C 0.845 176.699 175.800 0.091 0.000 1.146 257 F CA -0.034 58.055 58.000 0.148 0.000 1.267 257 F CB 0.580 39.682 39.000 0.169 0.000 1.178 257 F HN 0.723 nan 8.300 nan 0.000 0.585 258 A N 1.387 124.366 122.820 0.266 0.000 2.322 258 A HA 0.510 4.830 4.320 -0.001 0.000 0.269 258 A C -0.089 177.599 177.584 0.174 0.000 1.094 258 A CA -0.602 51.538 52.037 0.172 0.000 0.807 258 A CB 0.077 19.150 19.000 0.122 0.000 1.047 258 A HN 0.671 nan 8.150 nan 0.000 0.487 259 S N 1.404 117.175 115.700 0.118 0.000 2.505 259 S HA 0.289 4.758 4.470 -0.001 0.000 0.276 259 S C 0.619 175.275 174.600 0.094 0.000 1.274 259 S CA -0.399 57.857 58.200 0.093 0.000 1.053 259 S CB 0.557 63.795 63.200 0.063 0.000 0.919 259 S HN 0.740 nan 8.310 nan 0.000 0.490 260 S N 1.603 117.364 115.700 0.101 0.000 2.550 260 S HA 0.286 4.756 4.470 -0.001 0.000 0.285 260 S C 0.561 175.200 174.600 0.065 0.000 1.326 260 S CA 0.330 58.586 58.200 0.095 0.000 1.037 260 S CB -0.125 63.132 63.200 0.095 0.000 0.838 260 S HN 0.758 nan 8.310 nan 0.000 0.519 272 H N 2.396 121.659 119.070 0.322 0.000 2.556 272 H HA 0.560 5.116 4.556 -0.001 0.000 0.310 272 H C -0.800 174.738 175.328 0.350 0.000 1.057 272 H CA -0.237 55.973 56.048 0.270 0.000 1.264 272 H CB 0.298 30.133 29.762 0.122 0.000 1.404 272 H HN 0.284 nan 8.280 nan 0.000 0.462 273 F N 0.756 120.728 119.950 0.036 0.000 2.522 273 F HA 0.543 5.070 4.527 -0.001 0.000 0.324 273 F C 0.431 176.280 175.800 0.081 0.000 1.077 273 F CA -0.781 57.242 58.000 0.040 0.000 0.944 273 F CB 2.226 41.141 39.000 -0.142 0.000 1.175 273 F HN 0.340 nan 8.300 nan 0.000 0.468 274 S N 2.504 118.368 115.700 0.273 0.000 2.536 274 S HA 0.757 5.227 4.470 -0.001 0.000 0.287 274 S C -1.259 173.532 174.600 0.317 0.000 1.101 274 S CA -0.586 57.739 58.200 0.209 0.000 0.950 274 S CB 0.857 64.181 63.200 0.206 0.000 1.056 274 S HN 0.540 nan 8.310 nan 0.000 0.481 275 L N 4.912 126.228 121.223 0.155 0.000 2.289 275 L HA 0.547 4.887 4.340 -0.001 0.000 0.285 275 L C -0.082 176.999 176.870 0.352 0.000 1.049 275 L CA -0.546 54.407 54.840 0.189 0.000 0.804 275 L CB 1.037 43.049 42.059 -0.080 0.000 1.195 275 L HN 0.688 nan 8.230 nan 0.000 0.428 276 H N 2.372 121.500 119.070 0.097 0.000 2.524 276 H HA 0.520 5.076 4.556 -0.001 0.000 0.353 276 H C -1.042 174.337 175.328 0.086 0.000 1.136 276 H CA -1.013 55.109 56.048 0.123 0.000 1.193 276 H CB 2.845 32.661 29.762 0.089 0.000 1.558 276 H HN 0.224 nan 8.280 nan 0.000 0.515 277 V N 4.888 124.910 119.914 0.179 0.000 2.444 277 V HA 0.301 4.420 4.120 -0.001 0.000 0.294 277 V C -0.119 176.002 176.094 0.044 0.000 1.022 277 V CA -0.495 61.831 62.300 0.043 0.000 0.850 277 V CB 1.491 33.257 31.823 -0.096 0.000 0.992 277 V HN 0.550 nan 8.190 nan 0.000 0.426 278 I N 5.579 126.158 120.570 0.015 0.000 2.433 278 I HA 0.433 4.603 4.170 -0.001 0.000 0.292 278 I C -0.677 175.476 176.117 0.061 0.000 1.001 278 I CA -0.599 60.691 61.300 -0.016 0.000 1.119 278 I CB 1.857 39.733 38.000 -0.206 0.000 1.289 278 I HN 0.342 nan 8.210 nan 0.000 0.438 279 L N 5.959 127.185 121.223 0.005 0.000 2.295 279 L HA 0.862 5.202 4.340 -0.001 0.000 0.285 279 L C -0.259 176.494 176.870 -0.195 0.000 1.035 279 L CA 0.203 55.021 54.840 -0.037 0.000 0.806 279 L CB 1.023 43.021 42.059 -0.103 0.000 1.214 279 L HN 0.764 nan 8.230 nan 0.000 0.426 280 G N 3.103 111.679 108.800 -0.373 0.000 2.684 280 G HA2 0.714 4.673 3.960 -0.001 0.000 0.290 280 G HA3 0.714 4.673 3.960 -0.001 0.000 0.290 280 G C -1.847 172.589 174.900 -0.773 0.000 1.425 280 G CA -0.258 44.287 45.100 -0.925 0.000 0.822 280 G HN 0.895 nan 8.290 nan 0.000 0.482 281 A N -0.088 122.260 122.820 -0.786 0.000 2.304 281 A HA 0.703 5.023 4.320 -0.001 0.000 0.323 281 A C -0.378 176.800 177.584 -0.676 0.000 1.195 281 A CA -0.514 51.048 52.037 -0.791 0.000 0.826 281 A CB 1.491 20.029 19.000 -0.770 0.000 1.184 281 A HN 1.051 nan 8.150 nan 0.000 0.496 282 V N 3.916 123.404 119.914 -0.710 0.000 2.406 282 V HA 0.415 4.535 4.120 -0.001 0.000 0.272 282 V C 0.370 176.137 176.094 -0.546 0.000 1.043 282 V CA -0.138 61.789 62.300 -0.622 0.000 0.915 282 V CB 0.830 32.047 31.823 -1.008 0.000 0.988 282 V HN 0.880 nan 8.190 nan 0.000 0.466 283 V N 1.819 121.525 119.914 -0.348 0.000 2.881 283 V HA 0.714 4.833 4.120 -0.001 0.000 0.316 283 V C -0.507 175.477 176.094 -0.183 0.000 1.070 283 V CA -0.919 61.224 62.300 -0.260 0.000 0.976 283 V CB 2.067 33.753 31.823 -0.228 0.000 1.038 283 V HN 0.768 nan 8.190 nan 0.000 0.446 284 D N 2.487 122.805 120.400 -0.136 0.000 2.210 284 D HA 0.495 5.134 4.640 -0.001 0.000 0.249 284 D C -2.609 173.640 176.300 -0.086 0.000 1.078 284 D CA -2.060 51.888 54.000 -0.088 0.000 0.875 284 D CB 1.828 42.594 40.800 -0.057 0.000 1.175 284 D HN 0.495 nan 8.370 nan 0.000 0.440 285 P HA 0.142 nan 4.420 nan 0.000 0.252 285 P C -1.099 176.168 177.300 -0.055 0.000 1.694 285 P CA 0.228 63.286 63.100 -0.070 0.000 1.163 285 P CB 0.059 31.728 31.700 -0.051 0.000 1.934 286 D N -1.335 119.028 120.400 -0.062 0.000 2.516 286 D HA -0.023 4.616 4.640 -0.001 0.000 0.241 286 D C -0.071 176.197 176.300 -0.052 0.000 1.246 286 D CA -0.123 53.848 54.000 -0.049 0.000 0.808 286 D CB -0.489 40.285 40.800 -0.044 0.000 1.147 286 D HN 0.122 nan 8.370 nan 0.000 0.527 287 T N -2.162 112.353 114.554 -0.066 0.000 2.799 287 T HA 0.319 4.669 4.350 -0.001 0.000 0.296 287 T C 0.870 175.539 174.700 -0.052 0.000 0.947 287 T CA -0.607 61.455 62.100 -0.064 0.000 1.141 287 T CB 0.093 68.912 68.868 -0.083 0.000 0.891 287 T HN 0.235 nan 8.240 nan 0.000 0.533 288 F N 1.007 120.932 119.950 -0.042 0.000 2.600 288 F HA 0.436 4.963 4.527 -0.001 0.000 0.369 288 F C 1.604 177.385 175.800 -0.032 0.000 1.164 288 F CA -0.057 57.923 58.000 -0.033 0.000 1.375 288 F CB -1.850 37.134 39.000 -0.028 0.000 1.633 288 F HN 1.266 nan 8.300 nan 0.000 0.624 289 H N -1.032 118.016 119.070 -0.037 0.000 2.750 289 H HA 0.492 5.048 4.556 -0.001 0.000 0.252 289 H C 2.001 177.311 175.328 -0.030 0.000 1.176 289 H CA 0.174 56.202 56.048 -0.034 0.000 0.987 289 H CB 0.255 29.992 29.762 -0.041 0.000 1.810 289 H HN 1.803 nan 8.280 nan 0.000 0.630 290 G N -0.414 108.369 108.800 -0.028 0.000 2.296 290 G HA2 0.115 4.075 3.960 -0.001 0.000 0.282 290 G HA3 0.115 4.075 3.960 -0.001 0.000 0.282 290 G C 0.778 175.663 174.900 -0.025 0.000 1.014 290 G CA 1.811 46.898 45.100 -0.021 0.000 0.812 290 G HN 2.197 nan 8.290 nan 0.000 0.508 291 E N -1.509 118.666 120.200 -0.042 0.000 2.287 291 E HA -0.263 4.087 4.350 -0.001 0.000 0.229 291 E C 0.134 176.707 176.600 -0.046 0.000 1.194 291 E CA 1.133 57.497 56.400 -0.060 0.000 0.704 291 E CB -2.294 27.381 29.700 -0.040 0.000 1.216 291 E HN 1.039 nan 8.360 nan 0.000 0.381 292 N N 1.046 119.717 118.700 -0.047 0.000 2.886 292 N HA 0.346 5.086 4.740 -0.001 0.000 0.285 292 N C -2.564 172.929 175.510 -0.028 0.000 1.706 292 N CA -0.901 52.140 53.050 -0.016 0.000 0.904 292 N CB 1.424 39.908 38.487 -0.005 0.000 1.224 292 N HN 0.437 nan 8.380 nan 0.000 0.488 293 P HA 0.190 nan 4.420 nan 0.000 0.270 293 P C 0.962 178.288 177.300 0.043 0.000 1.223 293 P CA -0.139 62.915 63.100 -0.076 0.000 0.785 293 P CB 0.916 32.432 31.700 -0.308 0.000 0.923 294 G N 0.300 109.118 108.800 0.030 0.000 3.735 294 G HA2 0.395 4.355 3.960 -0.001 0.000 0.283 294 G HA3 0.395 4.355 3.960 -0.001 0.000 0.283 294 G C -0.062 174.871 174.900 0.055 0.000 1.007 294 G CA -0.082 45.044 45.100 0.044 0.000 0.821 294 G HN 0.358 nan 8.290 nan 0.000 0.505 295 I N 0.213 120.830 120.570 0.079 0.000 2.730 295 I HA 0.342 4.512 4.170 -0.001 0.000 0.298 295 I C -2.478 173.682 176.117 0.071 0.000 1.089 295 I CA -2.545 58.796 61.300 0.068 0.000 1.041 295 I CB 2.736 40.769 38.000 0.056 0.000 1.235 295 I HN -0.205 nan 8.210 nan 0.000 0.423 296 P HA 0.052 nan 4.420 nan 0.000 0.265 296 P C -1.575 175.531 177.300 -0.323 0.000 1.187 296 P CA 0.592 63.450 63.100 -0.404 0.000 0.766 296 P CB 0.118 31.359 31.700 -0.765 0.000 0.820 297 Y N -1.020 119.072 120.300 -0.347 0.000 2.702 297 Y HA 0.632 5.181 4.550 -0.000 0.000 0.336 297 Y C -1.922 174.032 175.900 0.090 0.000 1.203 297 Y CA -1.273 56.817 58.100 -0.017 0.000 1.072 297 Y CB 0.909 39.365 38.460 -0.008 0.000 1.327 297 Y HN 0.114 nan 8.280 nan 0.000 0.456 298 D N 1.443 122.083 120.400 0.400 0.000 2.863 298 D HA 0.285 4.925 4.640 -0.001 0.000 0.245 298 D C -1.144 175.338 176.300 0.303 0.000 1.211 298 D CA -0.563 53.571 54.000 0.223 0.000 0.888 298 D CB 2.130 43.041 40.800 0.184 0.000 1.483 298 D HN 0.689 nan 8.370 nan 0.000 0.533 299 E N 1.886 122.222 120.200 0.227 0.000 2.374 299 E HA 0.591 4.941 4.350 -0.001 0.000 0.260 299 E C 0.051 176.718 176.600 0.111 0.000 1.101 299 E CA -0.822 55.691 56.400 0.188 0.000 0.907 299 E CB 0.887 30.683 29.700 0.160 0.000 1.014 299 E HN 0.290 nan 8.360 nan 0.000 0.427 300 L N -2.667 118.614 121.223 0.097 0.000 2.630 300 L HA 0.892 5.232 4.340 -0.001 0.000 0.258 300 L C -0.685 176.227 176.870 0.069 0.000 1.072 300 L CA -1.460 53.422 54.840 0.070 0.000 0.885 300 L CB 0.630 42.730 42.059 0.067 0.000 1.502 300 L HN 0.673 nan 8.230 nan 0.000 0.406 301 A N 0.845 123.703 122.820 0.064 0.000 2.286 301 A HA 0.810 5.130 4.320 -0.001 0.000 0.286 301 A C -0.634 176.999 177.584 0.082 0.000 1.097 301 A CA -0.264 51.810 52.037 0.062 0.000 0.821 301 A CB 0.668 19.698 19.000 0.051 0.000 1.076 301 A HN 0.581 nan 8.150 nan 0.000 0.490 302 L N 0.445 121.714 121.223 0.076 0.000 2.333 302 L HA 0.471 4.810 4.340 -0.001 0.000 0.263 302 L C 1.380 178.290 176.870 0.067 0.000 1.014 302 L CA -0.585 54.309 54.840 0.091 0.000 0.820 302 L CB 1.256 43.375 42.059 0.100 0.000 1.352 302 L HN 0.978 nan 8.230 nan 0.000 0.421 303 K N 1.034 121.473 120.400 0.064 0.000 1.975 303 K HA -0.198 4.122 4.320 -0.001 0.000 0.230 303 K C 0.384 177.009 176.600 0.042 0.000 1.044 303 K CA 1.852 58.167 56.287 0.047 0.000 1.022 303 K CB -0.166 32.358 32.500 0.040 0.000 0.739 303 K HN 0.722 nan 8.250 nan 0.000 0.446 304 N N -0.442 118.283 118.700 0.042 0.000 2.439 304 N HA 0.230 4.970 4.740 -0.001 0.000 0.249 304 N C -1.472 174.060 175.510 0.036 0.000 1.003 304 N CA 0.237 53.308 53.050 0.035 0.000 0.942 304 N CB 1.102 39.607 38.487 0.031 0.000 1.115 304 N HN 0.621 nan 8.380 nan 0.000 0.505 305 G N 1.970 110.789 108.800 0.031 0.000 3.405 305 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.676 305 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.676 305 G C -0.133 174.788 174.900 0.035 0.000 1.039 305 G CA -0.463 44.654 45.100 0.029 0.000 0.855 305 G HN 0.510 nan 8.290 nan 0.000 0.443 306 S N 0.739 116.458 115.700 0.032 0.000 4.175 306 S HA 0.426 4.896 4.470 -0.001 0.000 0.193 306 S C 0.602 175.222 174.600 0.033 0.000 1.373 306 S CA 0.355 58.577 58.200 0.037 0.000 0.908 306 S CB -0.424 62.795 63.200 0.033 0.000 1.547 306 S HN 0.909 nan 8.310 nan 0.000 0.440 307 K N 0.836 121.257 120.400 0.033 0.000 2.701 307 K HA 0.679 4.998 4.320 -0.001 0.000 0.212 307 K C -0.095 176.516 176.600 0.018 0.000 1.035 307 K CA -0.653 55.647 56.287 0.022 0.000 1.048 307 K CB 0.721 33.228 32.500 0.011 0.000 1.234 307 K HN 0.222 nan 8.250 nan 0.000 0.540 308 G N 0.718 109.533 108.800 0.024 0.000 2.694 308 G HA2 0.802 4.761 3.960 -0.001 0.000 0.290 308 G HA3 0.802 4.761 3.960 -0.001 0.000 0.290 308 G C -1.610 173.297 174.900 0.012 0.000 1.386 308 G CA -1.065 44.041 45.100 0.008 0.000 0.872 308 G HN 0.405 nan 8.290 nan 0.000 0.475 309 M N 1.067 120.655 119.600 -0.021 0.000 2.255 309 M HA 0.418 4.898 4.480 -0.001 0.000 0.275 309 M C -1.991 174.330 176.300 0.034 0.000 1.050 309 M CA -0.700 54.611 55.300 0.018 0.000 0.978 309 M CB 1.960 34.496 32.600 -0.106 0.000 1.761 309 M HN 0.468 nan 8.290 nan 0.000 0.479 310 F N 6.298 126.249 119.950 0.002 0.000 2.404 310 F HA 0.525 5.051 4.527 -0.001 0.000 0.359 310 F C -1.003 174.851 175.800 0.090 0.000 1.134 310 F CA -0.248 57.745 58.000 -0.011 0.000 1.160 310 F CB 0.493 39.504 39.000 0.018 0.000 1.186 310 F HN 0.239 nan 8.300 nan 0.000 0.526 311 V N 6.809 126.548 119.914 -0.292 0.000 2.481 311 V HA 0.135 4.254 4.120 -0.001 0.000 0.286 311 V C -0.362 175.559 176.094 -0.288 0.000 1.042 311 V CA -0.827 61.392 62.300 -0.135 0.000 0.928 311 V CB 0.715 32.436 31.823 -0.170 0.000 0.986 311 V HN 0.412 nan 8.190 nan 0.000 0.462 312 Y N 4.405 124.479 120.300 -0.377 0.000 2.425 312 Y HA 0.266 4.815 4.550 -0.001 0.000 0.331 312 Y C 0.899 176.634 175.900 -0.275 0.000 1.157 312 Y CA -0.283 57.542 58.100 -0.460 0.000 1.372 312 Y CB 0.427 38.351 38.460 -0.893 0.000 1.253 312 Y HN 0.462 nan 8.280 nan 0.000 0.536 313 L N 0.495 121.714 121.223 -0.006 0.000 2.663 313 L HA 0.271 4.611 4.340 -0.001 0.000 0.218 313 L C 0.055 177.099 176.870 0.290 0.000 1.043 313 L CA 0.146 55.060 54.840 0.122 0.000 0.876 313 L CB 0.602 42.657 42.059 -0.007 0.000 1.263 313 L HN 0.508 nan 8.230 nan 0.000 0.486 314 Q N 0.321 120.268 119.800 0.245 0.000 2.391 314 Q HA 0.350 4.690 4.340 -0.001 0.000 0.279 314 Q C -1.623 174.521 176.000 0.240 0.000 1.028 314 Q CA -0.482 55.466 55.803 0.242 0.000 0.836 314 Q CB 2.969 31.764 28.738 0.095 0.000 1.414 314 Q HN 0.081 nan 8.270 nan 0.000 0.397 315 E N 3.804 124.166 120.200 0.270 0.000 2.314 315 E HA 0.572 4.921 4.350 -0.001 0.000 0.272 315 E C -1.597 175.076 176.600 0.121 0.000 0.884 315 E CA -0.520 56.017 56.400 0.228 0.000 0.753 315 E CB 1.782 31.732 29.700 0.416 0.000 1.213 315 E HN 0.642 nan 8.360 nan 0.000 0.432 316 M N 3.428 123.079 119.600 0.085 0.000 2.457 316 M HA 0.419 4.899 4.480 -0.001 0.000 0.300 316 M C -1.015 175.318 176.300 0.055 0.000 1.141 316 M CA -0.851 54.488 55.300 0.064 0.000 0.901 316 M CB 2.469 35.111 32.600 0.070 0.000 1.687 316 M HN 0.469 nan 8.290 nan 0.000 0.449 317 K N 0.060 120.432 120.400 -0.047 0.000 2.400 317 K HA 0.800 5.119 4.320 -0.001 0.000 0.246 317 K C -0.653 175.792 176.600 -0.258 0.000 0.995 317 K CA -0.790 55.337 56.287 -0.266 0.000 0.840 317 K CB 1.902 33.992 32.500 -0.683 0.000 1.293 317 K HN 0.673 nan 8.250 nan 0.000 0.445 318 T N -1.351 112.919 114.554 -0.473 0.000 2.881 318 T HA 0.477 4.827 4.350 -0.001 0.000 0.278 318 T C -2.358 172.101 174.700 -0.401 0.000 0.982 318 T CA -1.813 59.852 62.100 -0.725 0.000 0.989 318 T CB 1.082 69.370 68.868 -0.967 0.000 1.058 318 T HN 0.370 nan 8.240 nan 0.000 0.529 319 P HA 0.335 nan 4.420 nan 0.000 0.275 319 P C -2.579 174.666 177.300 -0.091 0.000 1.270 319 P CA -1.434 61.572 63.100 -0.158 0.000 0.791 319 P CB -0.816 30.837 31.700 -0.078 0.000 1.089 320 P HA 0.130 nan 4.420 nan 0.000 0.268 320 P C -0.814 176.534 177.300 0.079 0.000 1.205 320 P CA 0.798 63.960 63.100 0.103 0.000 0.771 320 P CB 0.264 32.093 31.700 0.215 0.000 0.858 321 L N 3.636 124.903 121.223 0.074 0.000 2.341 321 L HA 0.633 4.972 4.340 -0.001 0.000 0.267 321 L C -0.123 176.759 176.870 0.019 0.000 1.009 321 L CA -1.105 53.774 54.840 0.065 0.000 0.819 321 L CB 1.801 43.886 42.059 0.043 0.000 1.323 321 L HN 0.254 nan 8.230 nan 0.000 0.425 322 I N 0.559 121.107 120.570 -0.036 0.000 2.499 322 I HA 0.662 4.832 4.170 -0.001 0.000 0.288 322 I C -1.013 174.985 176.117 -0.198 0.000 1.048 322 I CA -0.454 60.757 61.300 -0.149 0.000 1.062 322 I CB 1.524 39.415 38.000 -0.182 0.000 1.238 322 I HN 0.415 nan 8.210 nan 0.000 0.426 323 I N 0.000 120.418 120.570 -0.253 0.000 2.984 323 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 323 I CA 0.000 61.201 61.300 -0.165 0.000 1.566 323 I CB 0.000 37.736 38.000 -0.439 0.000 1.214 323 I HN 0.000 nan 8.210 nan 0.000 0.494