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 1lbe_1_B DATA FIRST_RESID 1 DATA SEQUENCE IVPTRELENV FLGRcKDYEI TRYLDILPRV RSDcSALWKD FFKAFSFKNP DATA SEQUENCE cDLDLGSYKD FFTSAQQQLP KNKVMFWSGV YDEAHDYANT GRKYITLEDT DATA SEQUENCE LPGYMLNSLV WcGQRANPGF NEKVcPDFKT cPVQARESFW GMASSSYAHS DATA SEQUENCE AEGEVTYMVD GSNPKVPAYR PDSFFGKYEL PNLTNKVTRV KVIVLHRLGE DATA SEQUENCE KIIEKcGAGS LLDLEKLVKA KHFAFDcVEN PRAVLFLLcS DNPNAREc 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 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.145 176.117 0.047 0.000 1.063 1 I CA 0.000 61.329 61.300 0.048 0.000 1.566 1 I CB 0.000 38.022 38.000 0.036 0.000 1.214 2 V N 3.214 123.157 119.914 0.048 0.000 2.465 2 V HA 0.463 4.583 4.120 0.001 0.000 0.279 2 V C -1.962 174.175 176.094 0.072 0.000 1.045 2 V CA -1.114 61.219 62.300 0.055 0.000 0.938 2 V CB 1.035 32.888 31.823 0.049 0.000 0.986 2 V HN 0.635 nan 8.190 nan 0.000 0.467 3 P HA 0.259 nan 4.420 nan 0.000 0.281 3 P C -0.175 177.219 177.300 0.157 0.000 1.264 3 P CA -0.404 62.778 63.100 0.137 0.000 0.824 3 P CB 0.795 32.598 31.700 0.172 0.000 1.092 4 T N 1.833 116.502 114.554 0.192 0.000 2.933 4 T HA 0.015 4.365 4.350 0.001 0.000 0.306 4 T C 0.697 175.497 174.700 0.166 0.000 1.045 4 T CA 0.233 62.435 62.100 0.170 0.000 1.143 4 T CB -0.063 68.920 68.868 0.191 0.000 1.003 4 T HN 0.286 nan 8.240 nan 0.000 0.540 5 R N 2.164 122.737 120.500 0.121 0.000 2.308 5 R HA 0.079 4.420 4.340 0.001 0.000 0.305 5 R C 0.091 176.446 176.300 0.092 0.000 1.053 5 R CA -0.103 56.063 56.100 0.109 0.000 0.957 5 R CB 0.236 30.581 30.300 0.075 0.000 1.022 5 R HN 0.833 nan 8.270 nan 0.000 0.461 6 E N 2.784 123.044 120.200 0.099 0.000 2.271 6 E HA -0.254 4.097 4.350 0.001 0.000 0.223 6 E C 0.715 177.315 176.600 -0.001 0.000 1.223 6 E CA 0.251 56.678 56.400 0.045 0.000 0.704 6 E CB -0.859 28.848 29.700 0.011 0.000 1.194 6 E HN 0.547 nan 8.360 nan 0.000 0.375 7 L N 0.961 122.203 121.223 0.033 0.000 1.990 7 L HA -0.247 4.093 4.340 0.001 0.000 0.213 7 L C 2.402 179.129 176.870 -0.238 0.000 1.072 7 L CA 2.824 57.667 54.840 0.004 0.000 0.755 7 L CB -0.291 41.842 42.059 0.124 0.000 0.889 7 L HN 0.424 nan 8.230 nan 0.000 0.432 8 E N -0.995 118.866 120.200 -0.563 0.000 2.130 8 E HA -0.274 4.076 4.350 0.001 0.000 0.196 8 E C 1.782 177.998 176.600 -0.641 0.000 0.998 8 E CA 1.601 57.295 56.400 -1.177 0.000 0.806 8 E CB -0.035 28.981 29.700 -1.140 0.000 0.738 8 E HN 0.589 nan 8.360 nan 0.000 0.459 9 N N -0.263 118.240 118.700 -0.329 0.000 2.250 9 N HA -0.093 4.648 4.740 0.001 0.000 0.181 9 N C 1.819 177.272 175.510 -0.095 0.000 1.017 9 N CA 0.929 53.873 53.050 -0.177 0.000 0.866 9 N CB -0.206 38.212 38.487 -0.114 0.000 0.985 9 N HN 0.043 nan 8.380 nan 0.000 0.429 10 V N 1.152 121.027 119.914 -0.066 0.000 2.261 10 V HA -0.203 3.917 4.120 0.001 0.000 0.246 10 V C 1.992 178.080 176.094 -0.010 0.000 1.047 10 V CA 1.346 63.634 62.300 -0.019 0.000 1.015 10 V CB -0.669 31.159 31.823 0.008 0.000 0.642 10 V HN 0.139 nan 8.190 nan 0.000 0.446 11 F N 0.154 120.000 119.950 -0.172 0.000 2.025 11 F HA -0.244 4.284 4.527 0.001 0.000 0.297 11 F C 2.164 177.900 175.800 -0.107 0.000 1.132 11 F CA 1.884 59.790 58.000 -0.157 0.000 1.191 11 F CB -0.429 38.474 39.000 -0.162 0.000 0.963 11 F HN 0.022 nan 8.300 nan 0.000 0.481 12 L N 0.706 122.013 121.223 0.140 0.000 2.081 12 L HA -0.153 4.188 4.340 0.001 0.000 0.212 12 L C 2.701 179.558 176.870 -0.022 0.000 1.080 12 L CA 2.032 56.906 54.840 0.056 0.000 0.754 12 L CB -2.143 39.885 42.059 -0.052 0.000 0.893 12 L HN 0.397 nan 8.230 nan 0.000 0.433 13 G N -1.724 107.057 108.800 -0.031 0.000 2.396 13 G HA2 -0.220 3.741 3.960 0.001 0.000 0.214 13 G HA3 -0.220 3.741 3.960 0.001 0.000 0.214 13 G C 1.888 176.803 174.900 0.025 0.000 1.166 13 G CA 0.327 45.422 45.100 -0.007 0.000 0.793 13 G HN 0.248 nan 8.290 nan 0.000 0.533 14 R N -0.763 119.750 120.500 0.022 0.000 2.148 14 R HA 0.005 4.346 4.340 0.001 0.000 0.227 14 R C 2.473 178.852 176.300 0.132 0.000 1.103 14 R CA 0.990 57.181 56.100 0.152 0.000 0.983 14 R CB -0.628 29.727 30.300 0.092 0.000 0.874 14 R HN 0.424 nan 8.270 nan 0.000 0.451 15 c N 0.212 118.776 118.600 -0.060 0.000 2.476 15 c HA -0.004 4.567 4.570 0.001 0.000 0.278 15 c C 2.440 176.541 174.090 0.019 0.000 1.274 15 c CA 0.757 57.029 56.329 -0.095 0.000 1.713 15 c CB -0.389 41.995 42.510 -0.210 0.000 2.039 15 c HN 0.300 nan 8.230 nan 0.000 0.484 16 K N 1.351 121.764 120.400 0.021 0.000 2.057 16 K HA -0.122 4.199 4.320 0.001 0.000 0.206 16 K C 1.684 178.306 176.600 0.037 0.000 1.050 16 K CA 2.356 58.662 56.287 0.032 0.000 0.935 16 K CB -0.705 31.806 32.500 0.019 0.000 0.715 16 K HN 0.655 nan 8.250 nan 0.000 0.439 17 D N -1.170 119.258 120.400 0.047 0.000 2.144 17 D HA -0.204 4.437 4.640 0.001 0.000 0.200 17 D C 1.896 178.192 176.300 -0.008 0.000 0.978 17 D CA 1.051 55.068 54.000 0.028 0.000 0.833 17 D CB -0.242 40.595 40.800 0.061 0.000 0.961 17 D HN 0.302 nan 8.370 nan 0.000 0.470 18 Y N 1.355 121.578 120.300 -0.128 0.000 2.092 18 Y HA -0.094 4.456 4.550 0.001 0.000 0.282 18 Y C 2.296 178.124 175.900 -0.120 0.000 1.126 18 Y CA 2.354 60.310 58.100 -0.239 0.000 1.111 18 Y CB -0.815 37.428 38.460 -0.361 0.000 0.987 18 Y HN 0.045 nan 8.280 nan 0.000 0.489 19 E N 0.222 120.554 120.200 0.220 0.000 2.068 19 E HA -0.290 4.061 4.350 0.001 0.000 0.207 19 E C 2.070 178.684 176.600 0.023 0.000 1.032 19 E CA 2.712 59.191 56.400 0.132 0.000 0.839 19 E CB -0.507 29.245 29.700 0.088 0.000 0.758 19 E HN 0.654 nan 8.360 nan 0.000 0.457 20 I N -0.135 120.435 120.570 -0.001 0.000 2.500 20 I HA -0.125 4.046 4.170 0.001 0.000 0.252 20 I C 2.437 178.515 176.117 -0.065 0.000 1.142 20 I CA 1.551 62.836 61.300 -0.025 0.000 1.451 20 I CB -0.123 37.869 38.000 -0.013 0.000 1.093 20 I HN 0.296 nan 8.210 nan 0.000 0.430 21 T N -3.032 111.458 114.554 -0.107 0.000 2.986 21 T HA 0.271 4.622 4.350 0.001 0.000 0.264 21 T C 0.693 175.242 174.700 -0.250 0.000 0.964 21 T CA -0.419 61.593 62.100 -0.146 0.000 0.895 21 T CB 0.329 69.128 68.868 -0.114 0.000 1.163 21 T HN -0.092 nan 8.240 nan 0.000 0.517 22 R N 0.756 121.021 120.500 -0.392 0.000 2.428 22 R HA 0.588 4.929 4.340 0.001 0.000 0.294 22 R C -0.675 175.288 176.300 -0.562 0.000 1.000 22 R CA -1.160 54.556 56.100 -0.639 0.000 0.960 22 R CB -0.297 29.440 30.300 -0.938 0.000 1.076 22 R HN 0.328 nan 8.270 nan 0.000 0.475 23 Y N 0.773 120.831 120.300 -0.403 0.000 3.396 23 Y HA -0.287 4.264 4.550 0.001 0.000 0.214 23 Y C 0.952 176.737 175.900 -0.191 0.000 1.203 23 Y CA 0.210 58.151 58.100 -0.266 0.000 1.401 23 Y CB -2.029 36.269 38.460 -0.270 0.000 1.409 23 Y HN 0.573 nan 8.280 nan 0.000 0.594 24 L N -0.253 120.911 121.223 -0.098 0.000 2.261 24 L HA -0.207 4.133 4.340 0.001 0.000 0.216 24 L C 1.466 178.322 176.870 -0.023 0.000 1.114 24 L CA 1.612 56.416 54.840 -0.060 0.000 0.777 24 L CB -0.118 41.892 42.059 -0.081 0.000 0.910 24 L HN 0.327 nan 8.230 nan 0.000 0.440 25 D N -1.606 118.784 120.400 -0.016 0.000 2.469 25 D HA 0.209 4.850 4.640 0.001 0.000 0.213 25 D C 1.691 178.003 176.300 0.020 0.000 1.135 25 D CA 0.311 54.308 54.000 -0.005 0.000 0.834 25 D CB 0.936 41.723 40.800 -0.022 0.000 1.009 25 D HN 0.303 nan 8.370 nan 0.000 0.507 26 I N -0.596 120.011 120.570 0.062 0.000 3.718 26 I HA 0.075 4.246 4.170 0.001 0.000 0.297 26 I C -0.216 175.943 176.117 0.070 0.000 1.220 26 I CA 0.333 61.685 61.300 0.087 0.000 1.381 26 I CB 1.028 39.142 38.000 0.189 0.000 1.238 26 I HN -0.165 nan 8.210 nan 0.000 0.448 27 L N 1.516 122.788 121.223 0.082 0.000 2.445 27 L HA 0.539 4.880 4.340 0.001 0.000 0.262 27 L C -2.492 174.421 176.870 0.071 0.000 0.974 27 L CA -2.092 52.785 54.840 0.061 0.000 0.822 27 L CB 2.023 44.100 42.059 0.030 0.000 1.339 27 L HN -0.212 nan 8.230 nan 0.000 0.409 28 P HA 0.224 nan 4.420 nan 0.000 0.273 28 P C -0.886 176.467 177.300 0.088 0.000 1.250 28 P CA -0.540 62.596 63.100 0.060 0.000 0.793 28 P CB 0.651 32.379 31.700 0.047 0.000 1.011 29 R N 0.182 120.725 120.500 0.073 0.000 2.368 29 R HA 0.449 4.789 4.340 0.001 0.000 0.302 29 R C -0.176 176.161 176.300 0.062 0.000 1.002 29 R CA -1.123 55.029 56.100 0.087 0.000 0.929 29 R CB 0.524 30.862 30.300 0.063 0.000 1.073 29 R HN 0.265 nan 8.270 nan 0.000 0.464 30 V N 3.661 123.608 119.914 0.055 0.000 2.881 30 V HA 0.097 4.218 4.120 0.001 0.000 0.303 30 V C 1.742 177.854 176.094 0.030 0.000 1.070 30 V CA 0.054 62.369 62.300 0.025 0.000 1.074 30 V CB 1.002 32.819 31.823 -0.010 0.000 1.012 30 V HN 0.684 nan 8.190 nan 0.000 0.482 31 R N 1.363 121.879 120.500 0.026 0.000 2.200 31 R HA 0.069 4.410 4.340 0.001 0.000 0.208 31 R C 0.689 177.010 176.300 0.034 0.000 1.033 31 R CA 0.182 56.300 56.100 0.030 0.000 1.000 31 R CB -0.003 30.314 30.300 0.028 0.000 0.906 31 R HN 0.668 nan 8.270 nan 0.000 0.462 32 S N 1.564 117.285 115.700 0.034 0.000 2.562 32 S HA -0.004 4.467 4.470 0.001 0.000 0.281 32 S C -0.067 174.569 174.600 0.060 0.000 1.333 32 S CA -0.610 57.619 58.200 0.048 0.000 1.052 32 S CB 1.079 64.307 63.200 0.047 0.000 0.884 32 S HN 0.099 nan 8.310 nan 0.000 0.506 33 D N -0.026 120.418 120.400 0.073 0.000 2.362 33 D HA 0.095 4.736 4.640 0.001 0.000 0.242 33 D C 0.787 177.159 176.300 0.120 0.000 1.132 33 D CA -0.753 53.297 54.000 0.082 0.000 0.907 33 D CB 0.899 41.746 40.800 0.078 0.000 1.195 33 D HN 0.494 nan 8.370 nan 0.000 0.429 34 c N 1.115 119.789 118.600 0.123 0.000 2.432 34 c HA -0.073 4.498 4.570 0.001 0.000 0.280 34 c C 2.628 176.886 174.090 0.280 0.000 1.353 34 c CA 0.884 57.324 56.329 0.185 0.000 1.766 34 c CB -1.011 41.575 42.510 0.126 0.000 1.924 34 c HN 0.629 nan 8.230 nan 0.000 0.509 35 S N 1.322 117.142 115.700 0.201 0.000 2.406 35 S HA -0.029 4.442 4.470 0.001 0.000 0.228 35 S C 2.098 176.836 174.600 0.229 0.000 1.020 35 S CA 1.125 59.452 58.200 0.211 0.000 0.965 35 S CB -0.329 62.949 63.200 0.129 0.000 0.798 35 S HN 0.727 nan 8.310 nan 0.000 0.488 36 A N 1.959 124.893 122.820 0.190 0.000 1.872 36 A HA 0.141 4.461 4.320 0.001 0.000 0.214 36 A C 2.109 179.828 177.584 0.224 0.000 1.187 36 A CA 0.838 52.975 52.037 0.167 0.000 0.614 36 A CB -0.726 18.350 19.000 0.125 0.000 0.826 36 A HN 0.426 nan 8.150 nan 0.000 0.442 37 L N -1.492 119.910 121.223 0.298 0.000 2.042 37 L HA -0.225 4.116 4.340 0.001 0.000 0.210 37 L C 2.647 179.810 176.870 0.490 0.000 1.076 37 L CA 1.603 56.715 54.840 0.454 0.000 0.749 37 L CB -0.598 41.758 42.059 0.495 0.000 0.893 37 L HN 0.785 nan 8.230 nan 0.000 0.432 38 W N 1.911 123.348 121.300 0.228 0.000 2.355 38 W HA -0.223 4.437 4.660 0.001 0.000 0.309 38 W C 2.341 178.826 176.519 -0.057 0.000 1.206 38 W CA 1.565 58.764 57.345 -0.242 0.000 1.284 38 W CB -0.076 29.230 29.460 -0.256 0.000 1.145 38 W HN 0.105 nan 8.180 nan 0.000 0.502 39 K N 0.068 120.476 120.400 0.012 0.000 2.020 39 K HA -0.231 4.090 4.320 0.001 0.000 0.212 39 K C 1.521 178.082 176.600 -0.066 0.000 1.050 39 K CA 2.172 58.439 56.287 -0.034 0.000 0.929 39 K CB -0.501 32.044 32.500 0.075 0.000 0.714 39 K HN -0.017 nan 8.250 nan 0.000 0.443 40 D N 0.021 120.449 120.400 0.048 0.000 2.144 40 D HA -0.161 4.479 4.640 0.001 0.000 0.199 40 D C 1.631 177.970 176.300 0.064 0.000 0.984 40 D CA 0.888 54.947 54.000 0.098 0.000 0.834 40 D CB -0.182 40.760 40.800 0.236 0.000 0.955 40 D HN 0.097 nan 8.370 nan 0.000 0.465 41 F N 0.489 120.300 119.950 -0.233 0.000 2.074 41 F HA -0.139 4.389 4.527 0.001 0.000 0.293 41 F C 2.107 177.614 175.800 -0.489 0.000 1.116 41 F CA 0.869 58.567 58.000 -0.503 0.000 1.212 41 F CB -0.566 37.809 39.000 -1.043 0.000 0.998 41 F HN -0.157 nan 8.300 nan 0.000 0.471 42 F N 2.459 121.785 119.950 -1.040 0.000 2.120 42 F HA -0.226 4.301 4.527 0.001 0.000 0.300 42 F C 2.654 177.837 175.800 -1.030 0.000 1.095 42 F CA 2.217 59.396 58.000 -1.368 0.000 1.249 42 F CB -0.862 37.361 39.000 -1.296 0.000 0.995 42 F HN 0.153 nan 8.300 nan 0.000 0.480 43 K N 0.458 120.518 120.400 -0.567 0.000 2.152 43 K HA -0.146 4.175 4.320 0.001 0.000 0.206 43 K C 1.982 178.278 176.600 -0.507 0.000 1.048 43 K CA 1.472 57.483 56.287 -0.461 0.000 0.933 43 K CB -0.692 31.676 32.500 -0.220 0.000 0.721 43 K HN 0.238 nan 8.250 nan 0.000 0.447 44 A N 0.695 123.198 122.820 -0.527 0.000 2.067 44 A HA -0.032 4.289 4.320 0.001 0.000 0.219 44 A C 1.594 178.885 177.584 -0.488 0.000 1.158 44 A CA 1.207 52.910 52.037 -0.557 0.000 0.661 44 A CB -0.496 17.938 19.000 -0.943 0.000 0.801 44 A HN 0.705 nan 8.150 nan 0.000 0.452 45 F N -1.902 117.682 119.950 -0.609 0.000 2.883 45 F HA 0.286 4.813 4.527 0.001 0.000 0.351 45 F C 0.662 176.234 175.800 -0.380 0.000 0.970 45 F CA -0.032 57.712 58.000 -0.426 0.000 1.130 45 F CB -0.425 38.394 39.000 -0.302 0.000 1.015 45 F HN 0.007 nan 8.300 nan 0.000 0.585 46 S N 1.067 115.967 115.700 -1.334 0.000 2.568 46 S HA 0.231 4.702 4.470 0.001 0.000 0.282 46 S C -0.082 174.255 174.600 -0.438 0.000 1.338 46 S CA 0.038 57.557 58.200 -1.134 0.000 1.045 46 S CB -0.239 61.767 63.200 -1.990 0.000 0.873 46 S HN 0.426 nan 8.310 nan 0.000 0.516 47 F N -1.189 118.604 119.950 -0.262 0.000 3.074 47 F HA -0.177 4.351 4.527 0.001 0.000 0.289 47 F C 0.440 176.171 175.800 -0.115 0.000 0.863 47 F CA 0.974 58.882 58.000 -0.154 0.000 1.121 47 F CB -2.035 36.864 39.000 -0.168 0.000 1.169 47 F HN 0.649 nan 8.300 nan 0.000 0.570 48 K N -0.585 119.823 120.400 0.014 0.000 2.409 48 K HA 0.540 4.860 4.320 0.001 0.000 0.252 48 K C -0.278 176.335 176.600 0.021 0.000 1.036 48 K CA -1.298 54.998 56.287 0.015 0.000 0.871 48 K CB 1.535 34.029 32.500 -0.010 0.000 1.374 48 K HN 0.011 nan 8.250 nan 0.000 0.459 49 N N 1.205 119.918 118.700 0.022 0.000 2.530 49 N HA 0.147 4.888 4.740 0.001 0.000 0.277 49 N C -1.855 173.673 175.510 0.030 0.000 1.168 49 N CA -1.706 51.359 53.050 0.024 0.000 0.979 49 N CB 0.799 39.298 38.487 0.020 0.000 1.141 49 N HN 0.169 nan 8.380 nan 0.000 0.459 50 P HA -0.138 nan 4.420 nan 0.000 0.219 50 P C 0.282 177.593 177.300 0.019 0.000 1.144 50 P CA 1.135 64.251 63.100 0.028 0.000 0.806 50 P CB -0.089 31.620 31.700 0.014 0.000 0.771 51 c N -1.217 117.395 118.600 0.020 0.000 2.791 51 c HA 0.190 4.761 4.570 0.001 0.000 0.270 51 c C 1.421 175.524 174.090 0.023 0.000 1.257 51 c CA -0.103 56.239 56.329 0.021 0.000 1.699 51 c CB -1.517 41.003 42.510 0.018 0.000 1.904 51 c HN 0.158 nan 8.230 nan 0.000 0.603 52 D N 0.870 121.283 120.400 0.021 0.000 2.323 52 D HA 0.157 4.797 4.640 0.001 0.000 0.239 52 D C 0.005 176.313 176.300 0.013 0.000 1.129 52 D CA 0.523 54.532 54.000 0.014 0.000 0.865 52 D CB 0.032 40.836 40.800 0.008 0.000 0.913 52 D HN 0.216 nan 8.370 nan 0.000 0.517 53 L N 1.203 122.444 121.223 0.030 0.000 2.331 53 L HA 0.409 4.750 4.340 0.001 0.000 0.275 53 L C 0.060 176.966 176.870 0.061 0.000 1.022 53 L CA -0.868 53.997 54.840 0.042 0.000 0.812 53 L CB 1.701 43.809 42.059 0.082 0.000 1.257 53 L HN -0.088 nan 8.230 nan 0.000 0.435 54 D N 0.946 121.384 120.400 0.064 0.000 2.552 54 D HA 0.193 4.834 4.640 0.001 0.000 0.239 54 D C 0.516 176.877 176.300 0.102 0.000 1.139 54 D CA -0.706 53.337 54.000 0.072 0.000 0.914 54 D CB 0.887 41.713 40.800 0.043 0.000 1.461 54 D HN 0.189 nan 8.370 nan 0.000 0.462 55 L N 0.303 121.578 121.223 0.085 0.000 2.671 55 L HA -0.009 4.331 4.340 0.001 0.000 0.236 55 L C 1.512 178.436 176.870 0.091 0.000 1.178 55 L CA 1.907 56.791 54.840 0.073 0.000 0.829 55 L CB -1.260 40.817 42.059 0.031 0.000 0.956 55 L HN 0.798 nan 8.230 nan 0.000 0.455 56 G N -2.878 105.978 108.800 0.094 0.000 3.228 56 G HA2 0.032 3.993 3.960 0.001 0.000 0.245 56 G HA3 0.032 3.993 3.960 0.001 0.000 0.245 56 G C 1.431 176.391 174.900 0.099 0.000 1.051 56 G CA 0.153 45.308 45.100 0.092 0.000 0.809 56 G HN 0.261 nan 8.290 nan 0.000 0.531 57 S N 0.303 116.056 115.700 0.088 0.000 2.382 57 S HA -0.101 4.370 4.470 0.001 0.000 0.228 57 S C 1.343 175.895 174.600 -0.081 0.000 1.027 57 S CA 0.924 59.091 58.200 -0.056 0.000 0.991 57 S CB -0.299 62.794 63.200 -0.178 0.000 0.823 57 S HN 0.517 nan 8.310 nan 0.000 0.469 58 Y N 1.087 121.538 120.300 0.251 0.000 2.571 58 Y HA 0.327 4.878 4.550 0.001 0.000 0.275 58 Y C 1.588 177.736 175.900 0.413 0.000 1.179 58 Y CA -0.564 57.760 58.100 0.373 0.000 1.242 58 Y CB -0.139 38.696 38.460 0.624 0.000 1.126 58 Y HN 0.008 nan 8.280 nan 0.000 0.524 59 K N 1.297 121.926 120.400 0.381 0.000 2.049 59 K HA -0.262 4.059 4.320 0.001 0.000 0.219 59 K C 1.283 178.040 176.600 0.262 0.000 1.056 59 K CA 2.556 59.010 56.287 0.278 0.000 0.946 59 K CB -0.312 32.279 32.500 0.150 0.000 0.723 59 K HN 0.196 nan 8.250 nan 0.000 0.453 60 D N -0.701 119.825 120.400 0.211 0.000 2.092 60 D HA -0.166 4.474 4.640 0.001 0.000 0.193 60 D C 1.732 178.150 176.300 0.197 0.000 0.994 60 D CA 1.364 55.465 54.000 0.167 0.000 0.828 60 D CB -0.469 40.409 40.800 0.129 0.000 0.963 60 D HN 0.271 nan 8.370 nan 0.000 0.450 61 F N 0.714 120.721 119.950 0.096 0.000 2.069 61 F HA -0.226 4.302 4.527 0.001 0.000 0.298 61 F C 2.047 177.783 175.800 -0.108 0.000 1.113 61 F CA 1.347 59.352 58.000 0.009 0.000 1.214 61 F CB -0.676 38.352 39.000 0.048 0.000 0.978 61 F HN -0.131 nan 8.300 nan 0.000 0.474 62 F N 0.392 120.344 119.950 0.003 0.000 2.216 62 F HA -0.151 4.377 4.527 0.001 0.000 0.300 62 F C 2.604 178.331 175.800 -0.121 0.000 1.085 62 F CA 1.772 59.663 58.000 -0.182 0.000 1.326 62 F CB -1.494 37.468 39.000 -0.062 0.000 1.027 62 F HN -0.089 nan 8.300 nan 0.000 0.497 63 T N -1.148 113.466 114.554 0.101 0.000 2.788 63 T HA -0.147 4.204 4.350 0.001 0.000 0.268 63 T C 2.188 176.892 174.700 0.006 0.000 1.044 63 T CA 1.733 63.873 62.100 0.067 0.000 1.139 63 T CB -0.272 68.644 68.868 0.079 0.000 0.867 63 T HN 0.185 nan 8.240 nan 0.000 0.454 64 S N 0.989 116.661 115.700 -0.046 0.000 2.425 64 S HA 0.200 4.670 4.470 0.001 0.000 0.225 64 S C 2.416 176.926 174.600 -0.150 0.000 1.024 64 S CA 0.594 58.755 58.200 -0.064 0.000 0.951 64 S CB -0.176 63.012 63.200 -0.021 0.000 0.796 64 S HN 0.539 nan 8.310 nan 0.000 0.498 65 A N 0.722 123.335 122.820 -0.345 0.000 2.119 65 A HA 0.124 4.445 4.320 0.001 0.000 0.216 65 A C 1.160 178.633 177.584 -0.185 0.000 1.152 65 A CA 0.376 52.167 52.037 -0.410 0.000 0.708 65 A CB -0.266 18.192 19.000 -0.904 0.000 0.805 65 A HN 0.360 nan 8.150 nan 0.000 0.460 66 Q N 1.141 120.893 119.800 -0.079 0.000 2.274 66 Q HA 0.243 4.584 4.340 0.001 0.000 0.280 66 Q C -0.427 175.589 176.000 0.027 0.000 1.047 66 Q CA 0.899 56.713 55.803 0.019 0.000 0.907 66 Q CB 0.125 28.908 28.738 0.076 0.000 1.171 66 Q HN 0.622 nan 8.270 nan 0.000 0.381 67 Q N 2.260 122.091 119.800 0.052 0.000 2.301 67 Q HA 0.365 4.706 4.340 0.001 0.000 0.267 67 Q C -0.899 175.143 176.000 0.071 0.000 1.035 67 Q CA -0.793 55.043 55.803 0.055 0.000 0.856 67 Q CB 1.807 30.580 28.738 0.059 0.000 1.337 67 Q HN 0.570 nan 8.270 nan 0.000 0.450 68 Q N 1.094 120.928 119.800 0.055 0.000 2.314 68 Q HA 0.276 4.616 4.340 0.001 0.000 0.258 68 Q C -1.155 174.875 176.000 0.049 0.000 0.954 68 Q CA -0.228 55.603 55.803 0.047 0.000 0.890 68 Q CB 0.643 29.402 28.738 0.034 0.000 1.210 68 Q HN 0.255 nan 8.270 nan 0.000 0.410 69 L N 4.899 126.148 121.223 0.042 0.000 2.322 69 L HA 0.453 4.794 4.340 0.001 0.000 0.279 69 L C -2.056 174.824 176.870 0.016 0.000 1.036 69 L CA -2.122 52.743 54.840 0.041 0.000 0.807 69 L CB 0.698 42.780 42.059 0.037 0.000 1.226 69 L HN 0.539 nan 8.230 nan 0.000 0.433 70 P HA 0.010 nan 4.420 nan 0.000 0.265 70 P C -0.575 176.721 177.300 -0.007 0.000 1.193 70 P CA -0.225 62.876 63.100 0.003 0.000 0.765 70 P CB 0.554 32.255 31.700 0.001 0.000 0.823 71 K N 2.844 123.239 120.400 -0.009 0.000 2.382 71 K HA 0.003 4.324 4.320 0.001 0.000 0.275 71 K C 0.893 177.487 176.600 -0.011 0.000 1.009 71 K CA 0.002 56.282 56.287 -0.011 0.000 0.970 71 K CB -0.023 32.473 32.500 -0.007 0.000 0.934 71 K HN 0.428 nan 8.250 nan 0.000 0.479 72 N N 1.663 120.360 118.700 -0.005 0.000 2.863 72 N HA -0.201 4.539 4.740 0.001 0.000 0.245 72 N C -0.178 175.355 175.510 0.038 0.000 1.001 72 N CA 1.105 54.163 53.050 0.014 0.000 0.901 72 N CB -0.519 37.972 38.487 0.006 0.000 1.124 72 N HN 0.618 nan 8.380 nan 0.000 0.582 73 K N 0.337 120.749 120.400 0.021 0.000 2.355 73 K HA 0.215 4.535 4.320 0.001 0.000 0.198 73 K C 0.384 177.064 176.600 0.133 0.000 1.039 73 K CA 0.077 56.398 56.287 0.057 0.000 1.075 73 K CB 1.004 33.495 32.500 -0.014 0.000 0.870 73 K HN -0.008 nan 8.250 nan 0.000 0.540 74 V N 3.157 123.068 119.914 -0.005 0.000 2.585 74 V HA 0.078 4.199 4.120 0.001 0.000 0.296 74 V C 0.255 176.189 176.094 -0.268 0.000 1.035 74 V CA 0.336 62.531 62.300 -0.176 0.000 1.084 74 V CB 0.568 32.157 31.823 -0.390 0.000 0.953 74 V HN 0.213 nan 8.190 nan 0.000 0.483 75 M N 5.890 125.318 119.600 -0.287 0.000 2.395 75 M HA 0.629 5.110 4.480 0.001 0.000 0.307 75 M C -1.965 174.143 176.300 -0.320 0.000 1.091 75 M CA -0.414 54.697 55.300 -0.315 0.000 0.919 75 M CB 1.962 34.419 32.600 -0.240 0.000 1.662 75 M HN 0.461 nan 8.290 nan 0.000 0.440 76 F N 3.943 123.986 119.950 0.155 0.000 2.492 76 F HA 0.749 5.277 4.527 0.001 0.000 0.327 76 F C -0.479 175.390 175.800 0.115 0.000 1.079 76 F CA -0.348 57.773 58.000 0.201 0.000 0.967 76 F CB 1.321 40.476 39.000 0.258 0.000 1.169 76 F HN 0.592 nan 8.300 nan 0.000 0.472 77 W N -0.292 121.138 121.300 0.216 0.000 3.029 77 W HA 0.817 5.478 4.660 0.001 0.000 0.339 77 W C -1.878 174.687 176.519 0.077 0.000 1.198 77 W CA -1.458 55.861 57.345 -0.043 0.000 1.148 77 W CB 1.457 30.840 29.460 -0.128 0.000 1.451 77 W HN 0.385 nan 8.180 nan 0.000 0.564 78 S N 0.308 116.066 115.700 0.097 0.000 2.689 78 S HA 0.498 4.969 4.470 0.001 0.000 0.274 78 S C 0.403 175.153 174.600 0.250 0.000 1.176 78 S CA 0.070 58.324 58.200 0.090 0.000 1.014 78 S CB 1.100 64.369 63.200 0.116 0.000 1.071 78 S HN 1.566 nan 8.310 nan 0.000 0.478 79 G N 1.593 110.614 108.800 0.368 0.000 2.284 79 G HA2 -0.295 3.665 3.960 0.001 0.000 0.261 79 G HA3 -0.295 3.665 3.960 0.001 0.000 0.261 79 G C 0.328 175.378 174.900 0.250 0.000 0.997 79 G CA 0.476 45.742 45.100 0.277 0.000 0.621 79 G HN 1.664 nan 8.290 nan 0.000 0.534 80 V N -2.036 118.049 119.914 0.284 0.000 2.435 80 V HA 0.653 4.774 4.120 0.001 0.000 0.263 80 V C 1.089 177.140 176.094 -0.072 0.000 1.087 80 V CA -0.286 62.073 62.300 0.098 0.000 1.253 80 V CB -0.143 31.691 31.823 0.018 0.000 1.462 80 V HN 0.335 nan 8.190 nan 0.000 0.547 81 Y N 2.100 122.218 120.300 -0.303 0.000 2.036 81 Y HA -0.190 4.361 4.550 0.001 0.000 0.273 81 Y C 2.235 177.917 175.900 -0.363 0.000 1.135 81 Y CA 2.548 60.182 58.100 -0.777 0.000 1.106 81 Y CB 0.092 38.186 38.460 -0.610 0.000 0.976 81 Y HN 0.472 nan 8.280 nan 0.000 0.483 82 D N -0.133 120.267 120.400 0.000 0.000 2.116 82 D HA -0.187 4.454 4.640 0.001 0.000 0.193 82 D C 1.872 178.136 176.300 -0.060 0.000 0.998 82 D CA 1.911 55.912 54.000 0.001 0.000 0.836 82 D CB -0.191 40.638 40.800 0.049 0.000 0.951 82 D HN 0.459 nan 8.370 nan 0.000 0.449 83 E N 1.029 121.188 120.200 -0.069 0.000 2.077 83 E HA -0.093 4.257 4.350 0.001 0.000 0.193 83 E C 2.062 178.619 176.600 -0.072 0.000 0.989 83 E CA 1.101 57.467 56.400 -0.056 0.000 0.800 83 E CB -0.431 29.228 29.700 -0.068 0.000 0.746 83 E HN 0.253 nan 8.360 nan 0.000 0.452 84 A N 0.809 123.514 122.820 -0.192 0.000 1.902 84 A HA -0.203 4.117 4.320 0.001 0.000 0.217 84 A C 1.901 179.278 177.584 -0.345 0.000 1.181 84 A CA 1.541 53.418 52.037 -0.267 0.000 0.623 84 A CB -0.687 18.055 19.000 -0.430 0.000 0.818 84 A HN 0.317 nan 8.150 nan 0.000 0.443 85 H N -0.529 118.301 119.070 -0.400 0.000 2.395 85 H HA -0.083 4.473 4.556 0.001 0.000 0.299 85 H C 1.452 176.708 175.328 -0.119 0.000 1.070 85 H CA 1.445 57.307 56.048 -0.310 0.000 1.356 85 H CB -0.098 29.356 29.762 -0.513 0.000 1.401 85 H HN 0.435 nan 8.280 nan 0.000 0.524 86 D N 0.487 120.899 120.400 0.020 0.000 2.097 86 D HA -0.160 4.480 4.640 0.001 0.000 0.195 86 D C 2.059 178.402 176.300 0.073 0.000 0.989 86 D CA 0.843 54.871 54.000 0.046 0.000 0.827 86 D CB -0.549 40.283 40.800 0.053 0.000 0.966 86 D HN 0.287 nan 8.370 nan 0.000 0.456 87 Y N 1.678 121.956 120.300 -0.037 0.000 2.114 87 Y HA -0.202 4.349 4.550 0.001 0.000 0.284 87 Y C 2.288 178.224 175.900 0.061 0.000 1.143 87 Y CA 1.675 59.777 58.100 0.003 0.000 1.135 87 Y CB -0.724 37.718 38.460 -0.031 0.000 0.980 87 Y HN -0.047 nan 8.280 nan 0.000 0.499 88 A N 0.390 123.192 122.820 -0.030 0.000 1.917 88 A HA -0.266 4.055 4.320 0.001 0.000 0.219 88 A C 1.231 178.778 177.584 -0.062 0.000 1.182 88 A CA 1.648 53.683 52.037 -0.004 0.000 0.633 88 A CB -0.805 18.189 19.000 -0.011 0.000 0.819 88 A HN 0.703 nan 8.150 nan 0.000 0.448 89 N N -2.072 116.607 118.700 -0.036 0.000 2.791 89 N HA -0.167 4.574 4.740 0.001 0.000 0.250 89 N C 0.224 175.746 175.510 0.021 0.000 1.082 89 N CA 2.071 55.108 53.050 -0.022 0.000 0.680 89 N CB -2.373 36.068 38.487 -0.076 0.000 0.918 89 N HN 1.110 nan 8.380 nan 0.000 0.555 90 T N -0.821 113.780 114.554 0.080 0.000 3.708 90 T HA -0.104 4.247 4.350 0.001 0.000 0.375 90 T C 1.370 176.207 174.700 0.228 0.000 0.763 90 T CA 2.771 64.976 62.100 0.175 0.000 1.915 90 T CB -1.825 67.123 68.868 0.132 0.000 1.783 90 T HN 2.159 nan 8.240 nan 0.000 0.734 91 G N 0.702 109.596 108.800 0.156 0.000 2.176 91 G HA2 -0.336 3.624 3.960 0.001 0.000 0.253 91 G HA3 -0.336 3.624 3.960 0.001 0.000 0.253 91 G C 0.820 175.745 174.900 0.041 0.000 0.979 91 G CA 0.842 46.022 45.100 0.132 0.000 0.641 91 G HN 0.753 nan 8.290 nan 0.000 0.530 92 R N 0.102 120.597 120.500 -0.007 0.000 2.066 92 R HA 0.194 4.535 4.340 0.001 0.000 0.224 92 R C 2.379 178.581 176.300 -0.163 0.000 1.122 92 R CA 1.420 57.479 56.100 -0.068 0.000 0.974 92 R CB -0.183 30.077 30.300 -0.066 0.000 0.871 92 R HN 0.365 nan 8.270 nan 0.000 0.435 93 K N -0.664 119.597 120.400 -0.231 0.000 2.078 93 K HA 0.054 4.375 4.320 0.001 0.000 0.203 93 K C -0.362 175.808 176.600 -0.715 0.000 1.043 93 K CA 0.933 56.945 56.287 -0.458 0.000 0.960 93 K CB 0.333 32.548 32.500 -0.476 0.000 0.761 93 K HN -0.063 nan 8.250 nan 0.000 0.448 94 Y N -0.553 119.671 120.300 -0.127 0.000 2.581 94 Y HA 0.344 4.895 4.550 0.001 0.000 0.345 94 Y C -0.814 175.056 175.900 -0.050 0.000 1.036 94 Y CA -1.696 56.354 58.100 -0.084 0.000 1.042 94 Y CB 1.416 39.823 38.460 -0.088 0.000 1.289 94 Y HN 0.007 nan 8.280 nan 0.000 0.471 95 I N -0.221 120.441 120.570 0.154 0.000 2.404 95 I HA 0.833 5.003 4.170 0.001 0.000 0.293 95 I C -0.047 176.152 176.117 0.135 0.000 0.992 95 I CA -0.315 61.050 61.300 0.109 0.000 1.149 95 I CB 1.686 39.733 38.000 0.077 0.000 1.315 95 I HN 0.607 nan 8.210 nan 0.000 0.446 96 T N 2.568 117.171 114.554 0.083 0.000 2.923 96 T HA 0.385 4.735 4.350 0.001 0.000 0.281 96 T C 0.803 175.484 174.700 -0.031 0.000 0.995 96 T CA -0.710 61.439 62.100 0.081 0.000 0.985 96 T CB 1.425 70.262 68.868 -0.052 0.000 1.114 96 T HN 0.747 nan 8.240 nan 0.000 0.548 97 L N 0.477 121.576 121.223 -0.206 0.000 2.131 97 L HA 0.060 4.400 4.340 0.001 0.000 0.210 97 L C 2.260 179.142 176.870 0.021 0.000 1.092 97 L CA 1.816 56.391 54.840 -0.442 0.000 0.759 97 L CB -1.001 40.900 42.059 -0.263 0.000 0.903 97 L HN 0.745 nan 8.230 nan 0.000 0.435 98 E N -0.246 120.085 120.200 0.218 0.000 2.401 98 E HA -0.154 4.197 4.350 0.001 0.000 0.199 98 E C 1.487 178.264 176.600 0.296 0.000 1.023 98 E CA 0.920 57.501 56.400 0.302 0.000 0.859 98 E CB -0.232 29.664 29.700 0.326 0.000 0.780 98 E HN 0.553 nan 8.360 nan 0.000 0.523 99 D N -0.327 120.170 120.400 0.162 0.000 2.346 99 D HA -0.018 4.623 4.640 0.001 0.000 0.206 99 D C 0.673 176.877 176.300 -0.161 0.000 1.001 99 D CA 0.574 54.563 54.000 -0.018 0.000 0.871 99 D CB 0.060 40.766 40.800 -0.156 0.000 0.943 99 D HN 0.237 nan 8.370 nan 0.000 0.518 100 T N -0.953 113.577 114.554 -0.041 0.000 2.788 100 T HA 0.128 4.479 4.350 0.001 0.000 0.287 100 T C 1.472 176.077 174.700 -0.158 0.000 1.007 100 T CA -0.750 61.315 62.100 -0.059 0.000 1.005 100 T CB 1.569 70.415 68.868 -0.037 0.000 1.012 100 T HN -0.194 nan 8.240 nan 0.000 0.530 101 L N 2.003 122.986 121.223 -0.399 0.000 1.978 101 L HA 0.006 4.347 4.340 0.001 0.000 0.218 101 L C -0.538 176.147 176.870 -0.308 0.000 1.075 101 L CA 2.224 56.623 54.840 -0.734 0.000 0.767 101 L CB -1.535 40.189 42.059 -0.558 0.000 0.890 101 L HN 0.635 nan 8.230 nan 0.000 0.434 102 P HA -0.091 nan 4.420 nan 0.000 0.217 102 P C 1.509 178.973 177.300 0.273 0.000 1.150 102 P CA 2.012 65.167 63.100 0.092 0.000 0.832 102 P CB -0.302 31.412 31.700 0.024 0.000 0.787 103 G N -1.493 107.485 108.800 0.298 0.000 2.494 103 G HA2 -0.231 3.729 3.960 0.001 0.000 0.216 103 G HA3 -0.231 3.729 3.960 0.001 0.000 0.216 103 G C 1.574 176.736 174.900 0.436 0.000 1.140 103 G CA 0.123 45.551 45.100 0.547 0.000 0.801 103 G HN 0.194 nan 8.290 nan 0.000 0.536 104 Y N 1.105 121.503 120.300 0.163 0.000 2.163 104 Y HA 0.020 4.570 4.550 0.001 0.000 0.288 104 Y C 2.793 178.761 175.900 0.114 0.000 1.136 104 Y CA 1.588 59.789 58.100 0.169 0.000 1.147 104 Y CB -0.070 38.510 38.460 0.199 0.000 0.987 104 Y HN 0.106 nan 8.280 nan 0.000 0.509 105 M N -0.758 118.948 119.600 0.176 0.000 2.175 105 M HA -0.156 4.325 4.480 0.001 0.000 0.264 105 M C 1.403 177.662 176.300 -0.068 0.000 1.063 105 M CA 1.659 56.936 55.300 -0.037 0.000 1.119 105 M CB -0.199 32.210 32.600 -0.318 0.000 1.377 105 M HN 0.275 nan 8.290 nan 0.000 0.415 106 L N -0.805 120.456 121.223 0.063 0.000 2.693 106 L HA 0.156 4.496 4.340 0.001 0.000 0.235 106 L C 0.826 177.991 176.870 0.491 0.000 1.127 106 L CA -0.243 54.657 54.840 0.101 0.000 0.914 106 L CB -0.206 41.684 42.059 -0.281 0.000 1.193 106 L HN 0.259 nan 8.230 nan 0.000 0.502 107 N N 0.569 119.538 118.700 0.447 0.000 2.440 107 N HA -0.100 4.640 4.740 0.001 0.000 0.265 107 N C 0.331 175.975 175.510 0.223 0.000 1.239 107 N CA 0.649 53.939 53.050 0.400 0.000 0.909 107 N CB 0.472 39.085 38.487 0.211 0.000 1.066 107 N HN 0.127 nan 8.380 nan 0.000 0.474 108 S N 0.529 116.349 115.700 0.200 0.000 2.929 108 S HA -0.172 4.299 4.470 0.001 0.000 0.271 108 S C -0.291 174.407 174.600 0.163 0.000 1.295 108 S CA 0.357 58.617 58.200 0.101 0.000 1.277 108 S CB -0.878 62.329 63.200 0.012 0.000 1.557 108 S HN 0.536 nan 8.310 nan 0.000 0.666 109 L N 1.519 122.918 121.223 0.293 0.000 2.357 109 L HA 0.634 4.975 4.340 0.001 0.000 0.273 109 L C 0.227 177.351 176.870 0.424 0.000 1.080 109 L CA -0.002 55.039 54.840 0.335 0.000 0.803 109 L CB 1.398 43.651 42.059 0.325 0.000 1.174 109 L HN 0.091 nan 8.230 nan 0.000 0.443 110 V N 1.892 122.006 119.914 0.334 0.000 2.680 110 V HA 0.709 4.830 4.120 0.001 0.000 0.309 110 V C -1.117 175.170 176.094 0.323 0.000 1.052 110 V CA -0.545 61.856 62.300 0.169 0.000 0.908 110 V CB 1.713 33.580 31.823 0.074 0.000 1.001 110 V HN 0.904 nan 8.190 nan 0.000 0.431 111 W N 3.692 124.978 121.300 -0.023 0.000 3.298 111 W HA 0.706 5.366 4.660 0.001 0.000 0.302 111 W C -1.419 175.015 176.519 -0.141 0.000 1.255 111 W CA -1.276 56.032 57.345 -0.060 0.000 1.196 111 W CB 0.629 29.993 29.460 -0.160 0.000 1.364 111 W HN 0.859 nan 8.180 nan 0.000 0.566 112 c N 1.406 120.093 118.600 0.145 0.000 3.090 112 c HA 0.945 5.515 4.570 0.001 0.000 0.347 112 c C 0.583 174.871 174.090 0.330 0.000 1.147 112 c CA -0.029 56.345 56.329 0.075 0.000 1.305 112 c CB 1.196 43.719 42.510 0.022 0.000 1.692 112 c HN 1.474 nan 8.230 nan 0.000 0.506 113 G N 1.375 110.394 108.800 0.365 0.000 2.588 113 G HA2 0.655 4.616 3.960 0.001 0.000 0.281 113 G HA3 0.655 4.616 3.960 0.001 0.000 0.281 113 G C -0.851 174.115 174.900 0.110 0.000 1.236 113 G CA -0.034 45.256 45.100 0.316 0.000 0.969 113 G HN 1.367 nan 8.290 nan 0.000 0.504 114 Q N -1.892 117.907 119.800 -0.002 0.000 2.578 114 Q HA 0.363 4.704 4.340 0.001 0.000 0.284 114 Q C 0.213 176.179 176.000 -0.057 0.000 0.960 114 Q CA -1.045 54.745 55.803 -0.022 0.000 0.809 114 Q CB 1.248 29.965 28.738 -0.035 0.000 1.462 114 Q HN 0.315 nan 8.270 nan 0.000 0.392 115 R N 0.321 120.828 120.500 0.011 0.000 2.073 115 R HA 0.123 4.464 4.340 0.001 0.000 0.229 115 R C 0.779 177.169 176.300 0.150 0.000 1.120 115 R CA 1.306 57.460 56.100 0.090 0.000 0.967 115 R CB -0.574 29.768 30.300 0.071 0.000 0.862 115 R HN 0.724 nan 8.270 nan 0.000 0.436 116 A N 2.432 125.287 122.820 0.059 0.000 2.425 116 A HA 0.115 4.436 4.320 0.001 0.000 0.242 116 A C 0.059 177.669 177.584 0.043 0.000 1.077 116 A CA -0.443 51.632 52.037 0.064 0.000 0.781 116 A CB 0.122 19.131 19.000 0.015 0.000 1.020 116 A HN 0.192 nan 8.150 nan 0.000 0.494 117 N N 1.445 120.218 118.700 0.121 0.000 2.479 117 N HA 0.230 4.970 4.740 0.001 0.000 0.257 117 N C -1.786 173.692 175.510 -0.054 0.000 1.232 117 N CA -1.082 52.043 53.050 0.125 0.000 0.920 117 N CB 0.443 39.034 38.487 0.172 0.000 1.105 117 N HN 0.464 nan 8.380 nan 0.000 0.444 118 P HA 0.190 nan 4.420 nan 0.000 0.253 118 P C 0.378 177.461 177.300 -0.362 0.000 1.459 118 P CA 0.128 63.192 63.100 -0.061 0.000 0.908 118 P CB 0.168 31.863 31.700 -0.007 0.000 1.470 119 G N 0.252 108.593 108.800 -0.765 0.000 2.213 119 G HA2 -0.217 3.744 3.960 0.001 0.000 0.226 119 G HA3 -0.217 3.744 3.960 0.001 0.000 0.226 119 G C -0.174 174.474 174.900 -0.421 0.000 0.992 119 G CA 0.036 44.346 45.100 -1.318 0.000 0.632 119 G HN 0.505 nan 8.290 nan 0.000 0.511 120 F N -0.582 119.254 119.950 -0.189 0.000 2.626 120 F HA 0.808 5.336 4.527 0.001 0.000 0.311 120 F C -0.958 174.897 175.800 0.091 0.000 1.088 120 F CA -2.178 55.867 58.000 0.075 0.000 0.949 120 F CB 1.205 40.432 39.000 0.378 0.000 1.322 120 F HN -0.042 nan 8.300 nan 0.000 0.461 121 N N 1.808 120.610 118.700 0.169 0.000 2.437 121 N HA 0.172 4.913 4.740 0.001 0.000 0.259 121 N C -0.117 175.486 175.510 0.155 0.000 0.983 121 N CA -0.060 53.016 53.050 0.044 0.000 0.937 121 N CB 1.644 40.167 38.487 0.061 0.000 1.122 121 N HN 0.979 nan 8.380 nan 0.000 0.499 122 E N 2.416 122.649 120.200 0.056 0.000 2.447 122 E HA 0.064 4.415 4.350 0.001 0.000 0.195 122 E C 1.178 177.839 176.600 0.102 0.000 1.028 122 E CA 0.533 57.031 56.400 0.162 0.000 0.876 122 E CB 0.396 30.187 29.700 0.153 0.000 0.885 122 E HN 0.545 nan 8.360 nan 0.000 0.500 123 K N -0.772 119.661 120.400 0.054 0.000 2.202 123 K HA 0.152 4.473 4.320 0.001 0.000 0.201 123 K C -0.228 176.401 176.600 0.048 0.000 1.051 123 K CA 0.572 56.884 56.287 0.042 0.000 0.977 123 K CB 0.893 33.403 32.500 0.016 0.000 0.792 123 K HN 0.007 nan 8.250 nan 0.000 0.469 124 V N -0.376 119.569 119.914 0.052 0.000 3.167 124 V HA 0.384 4.505 4.120 0.001 0.000 0.293 124 V C -2.003 174.122 176.094 0.052 0.000 1.379 124 V CA -0.945 61.384 62.300 0.049 0.000 1.019 124 V CB 1.736 33.579 31.823 0.034 0.000 1.115 124 V HN 0.233 nan 8.190 nan 0.000 0.442 125 c N 4.767 123.394 118.600 0.045 0.000 2.898 125 c HA 0.698 5.269 4.570 0.001 0.000 0.304 125 c C -2.747 171.360 174.090 0.028 0.000 1.237 125 c CA -1.124 55.223 56.329 0.031 0.000 1.529 125 c CB 2.131 44.647 42.510 0.010 0.000 2.021 125 c HN 0.811 nan 8.230 nan 0.000 0.474 126 P HA 0.175 nan 4.420 nan 0.000 0.268 126 P C -0.192 177.132 177.300 0.039 0.000 1.205 126 P CA 0.520 63.642 63.100 0.037 0.000 0.771 126 P CB 0.715 32.429 31.700 0.025 0.000 0.858 127 D N 1.312 121.763 120.400 0.085 0.000 3.118 127 D HA 0.017 4.658 4.640 0.001 0.000 0.222 127 D C 1.241 177.589 176.300 0.080 0.000 1.470 127 D CA 0.441 54.498 54.000 0.095 0.000 1.347 127 D CB -0.598 40.308 40.800 0.177 0.000 1.221 127 D HN 0.183 nan 8.370 nan 0.000 0.326 128 F N 1.207 121.159 119.950 0.004 0.000 2.335 128 F HA 0.211 4.738 4.527 0.001 0.000 0.296 128 F C 0.816 176.620 175.800 0.006 0.000 1.091 128 F CA 0.452 58.456 58.000 0.006 0.000 1.399 128 F CB 0.032 39.036 39.000 0.006 0.000 1.067 128 F HN -0.272 nan 8.300 nan 0.000 0.520 129 K N 1.072 121.573 120.400 0.169 0.000 2.083 129 K HA 0.119 4.440 4.320 0.001 0.000 0.246 129 K C -0.158 176.471 176.600 0.048 0.000 1.160 129 K CA 0.121 56.463 56.287 0.092 0.000 1.060 129 K CB -0.412 32.132 32.500 0.074 0.000 1.417 129 K HN -0.083 nan 8.250 nan 0.000 0.329 130 T N 1.588 116.157 114.554 0.026 0.000 2.869 130 T HA 0.163 4.514 4.350 0.001 0.000 0.295 130 T C 0.348 175.054 174.700 0.009 0.000 0.987 130 T CA -0.603 61.498 62.100 0.002 0.000 1.109 130 T CB 0.423 69.273 68.868 -0.029 0.000 0.932 130 T HN 0.459 nan 8.240 nan 0.000 0.518 131 c N 4.725 123.331 118.600 0.009 0.000 2.347 131 c HA 0.538 5.108 4.570 0.001 0.000 0.366 131 c C -1.609 172.490 174.090 0.015 0.000 1.241 131 c CA -1.543 54.794 56.329 0.014 0.000 2.360 131 c CB 0.132 42.652 42.510 0.017 0.000 2.290 131 c HN 0.679 nan 8.230 nan 0.000 0.587 132 P HA 0.014 nan 4.420 nan 0.000 0.269 132 P C 0.803 178.120 177.300 0.027 0.000 1.211 132 P CA 0.362 63.473 63.100 0.018 0.000 0.781 132 P CB 0.284 31.996 31.700 0.019 0.000 0.877 133 V N -0.629 119.301 119.914 0.026 0.000 2.913 133 V HA -0.210 3.911 4.120 0.001 0.000 0.260 133 V C 2.071 178.203 176.094 0.063 0.000 1.098 133 V CA 1.742 64.067 62.300 0.041 0.000 1.121 133 V CB -1.384 30.457 31.823 0.030 0.000 0.714 133 V HN 0.621 nan 8.190 nan 0.000 0.487 134 Q N 1.227 121.061 119.800 0.056 0.000 2.389 134 Q HA 0.142 4.483 4.340 0.001 0.000 0.204 134 Q C 1.927 177.976 176.000 0.081 0.000 0.944 134 Q CA 1.650 57.496 55.803 0.073 0.000 0.908 134 Q CB -0.168 28.607 28.738 0.061 0.000 1.002 134 Q HN 0.647 nan 8.270 nan 0.000 0.493 135 A N 2.538 125.399 122.820 0.068 0.000 1.843 135 A HA -0.108 4.212 4.320 0.001 0.000 0.213 135 A C 2.314 179.949 177.584 0.086 0.000 1.202 135 A CA 1.223 53.304 52.037 0.073 0.000 0.607 135 A CB -0.671 18.357 19.000 0.047 0.000 0.847 135 A HN 0.380 nan 8.150 nan 0.000 0.445 136 R N 0.458 121.000 120.500 0.071 0.000 2.154 136 R HA -0.191 4.149 4.340 0.001 0.000 0.248 136 R C 0.358 176.746 176.300 0.147 0.000 1.155 136 R CA 2.040 58.188 56.100 0.081 0.000 0.979 136 R CB -0.231 30.108 30.300 0.065 0.000 0.869 136 R HN 0.647 nan 8.270 nan 0.000 0.452 137 E N -0.290 120.003 120.200 0.155 0.000 2.651 137 E HA 0.064 4.415 4.350 0.001 0.000 0.208 137 E C 0.713 177.386 176.600 0.121 0.000 0.997 137 E CA -0.249 56.269 56.400 0.197 0.000 1.020 137 E CB 0.892 30.686 29.700 0.157 0.000 1.052 137 E HN 0.173 nan 8.360 nan 0.000 0.465 138 S N 0.329 116.133 115.700 0.174 0.000 2.348 138 S HA -0.157 4.314 4.470 0.001 0.000 0.221 138 S C 1.471 176.212 174.600 0.234 0.000 1.033 138 S CA 1.196 59.536 58.200 0.233 0.000 1.010 138 S CB -0.038 63.381 63.200 0.364 0.000 0.891 138 S HN 0.407 nan 8.310 nan 0.000 0.442 139 F N 0.394 120.366 119.950 0.037 0.000 2.053 139 F HA 0.068 4.596 4.527 0.001 0.000 0.292 139 F C 1.770 177.458 175.800 -0.187 0.000 1.125 139 F CA 1.469 59.324 58.000 -0.242 0.000 1.193 139 F CB -0.785 37.954 39.000 -0.436 0.000 0.996 139 F HN 0.297 nan 8.300 nan 0.000 0.470 140 W N 0.338 121.760 121.300 0.204 0.000 2.425 140 W HA 0.030 4.690 4.660 0.001 0.000 0.277 140 W C 2.538 179.172 176.519 0.191 0.000 1.231 140 W CA 0.920 58.346 57.345 0.135 0.000 1.248 140 W CB -1.089 28.457 29.460 0.143 0.000 1.117 140 W HN 0.172 nan 8.180 nan 0.000 0.568 141 G N 0.246 109.088 108.800 0.071 0.000 2.404 141 G HA2 -0.281 3.680 3.960 0.001 0.000 0.215 141 G HA3 -0.281 3.680 3.960 0.001 0.000 0.215 141 G C 1.399 175.824 174.900 -0.791 0.000 1.174 141 G CA 1.237 45.723 45.100 -1.024 0.000 0.780 141 G HN 0.138 nan 8.290 nan 0.000 0.537 142 M N 1.545 120.808 119.600 -0.562 0.000 2.175 142 M HA 0.260 4.740 4.480 0.001 0.000 0.264 142 M C 2.591 178.293 176.300 -0.996 0.000 1.063 142 M CA 1.505 56.421 55.300 -0.640 0.000 1.119 142 M CB -0.363 31.924 32.600 -0.522 0.000 1.377 142 M HN 0.218 nan 8.290 nan 0.000 0.415 143 A N -1.108 121.006 122.820 -1.178 0.000 1.877 143 A HA -0.139 4.182 4.320 0.001 0.000 0.216 143 A C 2.283 179.769 177.584 -0.163 0.000 1.186 143 A CA 2.233 53.738 52.037 -0.886 0.000 0.620 143 A CB -1.211 17.517 19.000 -0.453 0.000 0.822 143 A HN 0.555 nan 8.150 nan 0.000 0.443 144 S N 0.135 115.871 115.700 0.059 0.000 2.382 144 S HA -0.113 4.358 4.470 0.001 0.000 0.228 144 S C 2.282 177.044 174.600 0.270 0.000 1.027 144 S CA 1.549 59.941 58.200 0.320 0.000 0.991 144 S CB -0.265 63.255 63.200 0.534 0.000 0.823 144 S HN 0.670 nan 8.310 nan 0.000 0.469 145 S N 0.782 116.528 115.700 0.076 0.000 2.387 145 S HA -0.012 4.458 4.470 0.001 0.000 0.226 145 S C 2.065 176.721 174.600 0.094 0.000 1.026 145 S CA 0.834 59.083 58.200 0.081 0.000 0.972 145 S CB -0.371 62.831 63.200 0.003 0.000 0.814 145 S HN 0.472 nan 8.310 nan 0.000 0.477 146 S N 0.183 115.891 115.700 0.014 0.000 2.383 146 S HA -0.088 4.383 4.470 0.001 0.000 0.227 146 S C 1.695 176.435 174.600 0.233 0.000 1.026 146 S CA 0.888 59.137 58.200 0.081 0.000 0.981 146 S CB -0.371 62.827 63.200 -0.003 0.000 0.818 146 S HN 0.640 nan 8.310 nan 0.000 0.472 147 Y N 1.908 122.280 120.300 0.121 0.000 2.184 147 Y HA 0.157 4.708 4.550 0.001 0.000 0.290 147 Y C 2.303 178.366 175.900 0.271 0.000 1.129 147 Y CA 1.064 59.273 58.100 0.181 0.000 1.144 147 Y CB -0.982 37.594 38.460 0.194 0.000 0.995 147 Y HN 0.236 nan 8.280 nan 0.000 0.513 148 A N -0.562 122.424 122.820 0.277 0.000 1.933 148 A HA -0.274 4.047 4.320 0.001 0.000 0.218 148 A C 2.006 179.676 177.584 0.142 0.000 1.175 148 A CA 2.018 54.205 52.037 0.250 0.000 0.628 148 A CB -1.337 17.743 19.000 0.133 0.000 0.814 148 A HN 0.732 nan 8.150 nan 0.000 0.444 149 H N -0.283 118.826 119.070 0.064 0.000 2.521 149 H HA 0.078 4.634 4.556 0.001 0.000 0.286 149 H C 1.542 176.891 175.328 0.036 0.000 1.034 149 H CA 1.482 57.557 56.048 0.045 0.000 1.278 149 H CB 0.098 29.888 29.762 0.046 0.000 1.386 149 H HN 0.410 nan 8.280 nan 0.000 0.567 150 S N -0.302 115.408 115.700 0.016 0.000 2.556 150 S HA 0.354 4.824 4.470 0.001 0.000 0.216 150 S C 0.689 175.245 174.600 -0.073 0.000 0.970 150 S CA 0.143 58.328 58.200 -0.025 0.000 0.912 150 S CB 0.318 63.557 63.200 0.065 0.000 0.790 150 S HN 0.552 nan 8.310 nan 0.000 0.504 151 A N 1.999 124.758 122.820 -0.101 0.000 2.425 151 A HA 0.493 4.813 4.320 0.001 0.000 0.249 151 A C 0.233 177.772 177.584 -0.075 0.000 1.084 151 A CA -0.044 51.931 52.037 -0.105 0.000 0.781 151 A CB 0.367 19.325 19.000 -0.070 0.000 1.019 151 A HN 0.400 nan 8.150 nan 0.000 0.490 152 E N 0.341 120.506 120.200 -0.058 0.000 2.383 152 E HA 0.551 4.902 4.350 0.001 0.000 0.275 152 E C 0.384 176.970 176.600 -0.024 0.000 0.918 152 E CA -0.319 56.059 56.400 -0.037 0.000 0.764 152 E CB 1.949 31.634 29.700 -0.025 0.000 1.252 152 E HN 1.507 nan 8.360 nan 0.000 0.449 153 G N 1.915 110.710 108.800 -0.010 0.000 2.547 153 G HA2 -0.313 3.648 3.960 0.001 0.000 0.271 153 G HA3 -0.313 3.648 3.960 0.001 0.000 0.271 153 G C -0.238 174.660 174.900 -0.003 0.000 1.209 153 G CA -0.074 45.028 45.100 0.003 0.000 0.959 153 G HN 0.598 nan 8.290 nan 0.000 0.563 154 E N -0.888 119.320 120.200 0.013 0.000 2.383 154 E HA 0.472 4.823 4.350 0.001 0.000 0.264 154 E C -0.347 176.267 176.600 0.024 0.000 1.050 154 E CA -0.151 56.263 56.400 0.023 0.000 0.896 154 E CB 1.408 31.137 29.700 0.048 0.000 0.982 154 E HN 0.451 nan 8.360 nan 0.000 0.424 155 V N 2.640 122.575 119.914 0.034 0.000 2.709 155 V HA 0.286 4.407 4.120 0.001 0.000 0.308 155 V C -0.543 175.601 176.094 0.084 0.000 1.062 155 V CA -0.504 61.839 62.300 0.071 0.000 0.901 155 V CB 2.474 34.402 31.823 0.175 0.000 1.003 155 V HN 0.694 nan 8.190 nan 0.000 0.425 156 T N 4.527 119.092 114.554 0.018 0.000 2.856 156 T HA 0.520 4.871 4.350 0.001 0.000 0.283 156 T C -1.510 173.222 174.700 0.054 0.000 1.008 156 T CA -0.264 61.806 62.100 -0.049 0.000 0.997 156 T CB 1.213 69.891 68.868 -0.317 0.000 0.992 156 T HN 0.555 nan 8.240 nan 0.000 0.454 157 Y N 3.694 123.927 120.300 -0.112 0.000 2.426 157 Y HA 0.582 5.132 4.550 0.001 0.000 0.325 157 Y C -0.659 175.144 175.900 -0.161 0.000 0.989 157 Y CA -1.329 56.688 58.100 -0.138 0.000 1.284 157 Y CB 0.945 39.175 38.460 -0.384 0.000 1.104 157 Y HN 0.645 nan 8.280 nan 0.000 0.481 158 M N 7.560 126.873 119.600 -0.479 0.000 2.146 158 M HA 0.576 5.057 4.480 0.001 0.000 0.357 158 M C -1.752 174.168 176.300 -0.634 0.000 1.261 158 M CA -0.336 54.682 55.300 -0.470 0.000 1.106 158 M CB 0.595 33.038 32.600 -0.261 0.000 1.612 158 M HN 0.607 nan 8.290 nan 0.000 0.470 159 V N 4.352 123.933 119.914 -0.556 0.000 3.001 159 V HA 0.429 4.550 4.120 0.001 0.000 0.314 159 V C -1.191 174.798 176.094 -0.176 0.000 1.099 159 V CA -0.681 61.384 62.300 -0.393 0.000 0.989 159 V CB 2.412 33.985 31.823 -0.416 0.000 1.040 159 V HN 0.851 nan 8.190 nan 0.000 0.434 160 D N 2.745 123.107 120.400 -0.065 0.000 2.277 160 D HA 0.500 5.141 4.640 0.001 0.000 0.249 160 D C 0.414 176.725 176.300 0.020 0.000 1.134 160 D CA 0.337 54.328 54.000 -0.016 0.000 0.863 160 D CB 1.642 42.465 40.800 0.038 0.000 1.143 160 D HN 0.724 nan 8.370 nan 0.000 0.458 161 G N 1.740 110.565 108.800 0.041 0.000 4.331 161 G HA2 0.230 4.191 3.960 0.001 0.000 0.299 161 G HA3 0.230 4.191 3.960 0.001 0.000 0.299 161 G C -0.029 175.024 174.900 0.255 0.000 1.158 161 G CA -0.453 44.743 45.100 0.159 0.000 0.916 161 G HN 0.324 nan 8.290 nan 0.000 0.553 162 S N 0.281 116.071 115.700 0.149 0.000 2.825 162 S HA 0.231 4.701 4.470 0.001 0.000 0.242 162 S C -0.530 174.108 174.600 0.063 0.000 0.980 162 S CA -0.590 57.671 58.200 0.102 0.000 1.107 162 S CB 0.252 63.511 63.200 0.100 0.000 1.172 162 S HN 0.302 nan 8.310 nan 0.000 0.483 163 N N 2.527 121.264 118.700 0.062 0.000 2.577 163 N HA 0.367 5.107 4.740 0.001 0.000 0.275 163 N C -1.820 173.717 175.510 0.045 0.000 1.091 163 N CA -1.962 51.118 53.050 0.050 0.000 0.843 163 N CB 1.913 40.432 38.487 0.054 0.000 1.295 163 N HN -0.035 nan 8.380 nan 0.000 0.530 164 P HA -0.158 nan 4.420 nan 0.000 0.214 164 P C 0.826 178.145 177.300 0.031 0.000 1.163 164 P CA 1.117 64.235 63.100 0.030 0.000 0.883 164 P CB 0.555 32.268 31.700 0.022 0.000 0.788 165 K N -0.765 119.653 120.400 0.029 0.000 2.360 165 K HA 0.021 4.342 4.320 0.001 0.000 0.201 165 K C 0.548 177.167 176.600 0.030 0.000 1.046 165 K CA 0.446 56.749 56.287 0.027 0.000 0.940 165 K CB -0.525 31.990 32.500 0.026 0.000 0.748 165 K HN 0.077 nan 8.250 nan 0.000 0.465 166 V N 1.277 121.213 119.914 0.038 0.000 2.752 166 V HA 0.267 4.388 4.120 0.001 0.000 0.302 166 V C -2.562 173.564 176.094 0.053 0.000 1.133 166 V CA -1.937 60.388 62.300 0.041 0.000 0.919 166 V CB 2.347 34.195 31.823 0.043 0.000 1.026 166 V HN -0.018 nan 8.190 nan 0.000 0.429 167 P HA 0.353 nan 4.420 nan 0.000 0.277 167 P C 0.412 177.772 177.300 0.100 0.000 1.271 167 P CA -0.040 63.106 63.100 0.077 0.000 0.795 167 P CB 1.526 33.272 31.700 0.075 0.000 1.101 168 A N 0.897 123.799 122.820 0.136 0.000 1.828 168 A HA -0.135 4.185 4.320 0.001 0.000 0.215 168 A C 0.780 178.522 177.584 0.264 0.000 1.203 168 A CA 1.448 53.594 52.037 0.181 0.000 0.614 168 A CB -1.431 17.685 19.000 0.194 0.000 0.844 168 A HN 0.649 nan 8.150 nan 0.000 0.445 169 Y N 1.236 121.638 120.300 0.171 0.000 2.331 169 Y HA 0.555 5.105 4.550 0.001 0.000 0.338 169 Y C -0.034 175.936 175.900 0.115 0.000 0.992 169 Y CA -1.089 57.119 58.100 0.181 0.000 1.121 169 Y CB 0.783 39.356 38.460 0.188 0.000 1.184 169 Y HN 0.476 nan 8.280 nan 0.000 0.469 170 R N 6.516 126.577 120.500 -0.731 0.000 2.522 170 R HA 0.370 4.711 4.340 0.001 0.000 0.283 170 R C -2.935 172.949 176.300 -0.692 0.000 1.074 170 R CA -1.982 53.811 56.100 -0.512 0.000 0.925 170 R CB 1.845 32.027 30.300 -0.196 0.000 1.205 170 R HN 0.345 nan 8.270 nan 0.000 0.436 171 P HA -0.146 nan 4.420 nan 0.000 0.234 171 P C 0.256 177.396 177.300 -0.266 0.000 1.167 171 P CA 1.072 63.976 63.100 -0.327 0.000 0.763 171 P CB 0.249 31.869 31.700 -0.133 0.000 0.835 172 D N 0.360 120.623 120.400 -0.229 0.000 2.347 172 D HA -0.057 4.583 4.640 0.001 0.000 0.213 172 D C 0.898 177.095 176.300 -0.171 0.000 0.985 172 D CA 0.098 53.992 54.000 -0.176 0.000 0.879 172 D CB 0.021 40.751 40.800 -0.118 0.000 0.919 172 D HN 0.152 nan 8.370 nan 0.000 0.526 173 S N -1.659 113.937 115.700 -0.174 0.000 2.719 173 S HA 0.273 4.744 4.470 0.001 0.000 0.285 173 S C 0.905 175.453 174.600 -0.088 0.000 1.137 173 S CA -0.793 57.375 58.200 -0.053 0.000 1.012 173 S CB 0.128 63.331 63.200 0.005 0.000 1.134 173 S HN 0.009 nan 8.310 nan 0.000 0.544 174 F N -0.237 119.707 119.950 -0.010 0.000 2.186 174 F HA 0.097 4.624 4.527 0.001 0.000 0.299 174 F C 1.955 177.779 175.800 0.041 0.000 1.090 174 F CA 0.960 59.022 58.000 0.103 0.000 1.307 174 F CB -0.533 38.593 39.000 0.210 0.000 1.019 174 F HN 0.656 nan 8.300 nan 0.000 0.489 175 F N 0.488 120.452 119.950 0.023 0.000 2.146 175 F HA 0.019 4.546 4.527 0.001 0.000 0.298 175 F C 2.313 177.998 175.800 -0.192 0.000 1.096 175 F CA 1.558 59.459 58.000 -0.165 0.000 1.275 175 F CB -1.006 37.793 39.000 -0.335 0.000 1.008 175 F HN -0.080 nan 8.300 nan 0.000 0.480 176 G N 0.158 108.814 108.800 -0.239 0.000 2.404 176 G HA2 -0.199 3.761 3.960 0.001 0.000 0.214 176 G HA3 -0.199 3.761 3.960 0.001 0.000 0.214 176 G C 1.688 176.365 174.900 -0.370 0.000 1.189 176 G CA 0.672 45.581 45.100 -0.319 0.000 0.789 176 G HN 0.355 nan 8.290 nan 0.000 0.533 177 K N -0.889 119.224 120.400 -0.479 0.000 2.103 177 K HA 0.049 4.370 4.320 0.001 0.000 0.204 177 K C 2.012 178.133 176.600 -0.798 0.000 1.052 177 K CA 1.061 56.916 56.287 -0.721 0.000 0.945 177 K CB -0.073 31.759 32.500 -1.113 0.000 0.722 177 K HN 0.440 nan 8.250 nan 0.000 0.443 178 Y N 0.543 120.712 120.300 -0.218 0.000 2.664 178 Y HA 0.167 4.718 4.550 0.001 0.000 0.278 178 Y C 1.897 177.714 175.900 -0.137 0.000 1.130 178 Y CA -0.237 57.772 58.100 -0.152 0.000 1.260 178 Y CB -0.030 38.370 38.460 -0.100 0.000 1.369 178 Y HN -0.034 nan 8.280 nan 0.000 0.499 179 E N 0.449 120.610 120.200 -0.064 0.000 2.011 179 E HA -0.135 4.215 4.350 0.001 0.000 0.191 179 E C 1.961 178.219 176.600 -0.570 0.000 0.979 179 E CA 1.114 57.340 56.400 -0.290 0.000 0.822 179 E CB -0.448 29.100 29.700 -0.252 0.000 0.782 179 E HN 0.156 nan 8.360 nan 0.000 0.459 180 L N 1.730 122.303 121.223 -1.083 0.000 2.021 180 L HA -0.150 4.191 4.340 0.001 0.000 0.215 180 L C -1.038 175.615 176.870 -0.361 0.000 1.074 180 L CA 2.163 56.447 54.840 -0.927 0.000 0.760 180 L CB -1.144 40.116 42.059 -1.332 0.000 0.889 180 L HN 0.043 nan 8.230 nan 0.000 0.433 181 P HA -0.141 nan 4.420 nan 0.000 0.216 181 P C 0.785 178.065 177.300 -0.033 0.000 1.150 181 P CA 1.701 64.723 63.100 -0.131 0.000 0.843 181 P CB -0.173 31.444 31.700 -0.138 0.000 0.787 182 N N -1.356 117.332 118.700 -0.020 0.000 2.336 182 N HA 0.026 4.767 4.740 0.001 0.000 0.189 182 N C 0.085 175.673 175.510 0.131 0.000 1.113 182 N CA -0.014 53.099 53.050 0.106 0.000 0.858 182 N CB -0.028 38.542 38.487 0.139 0.000 0.970 182 N HN 0.113 nan 8.380 nan 0.000 0.471 183 L N 1.566 122.812 121.223 0.038 0.000 2.513 183 L HA 0.011 4.352 4.340 0.001 0.000 0.272 183 L C 1.232 178.192 176.870 0.149 0.000 1.187 183 L CA 0.824 55.673 54.840 0.015 0.000 0.895 183 L CB 0.281 42.267 42.059 -0.122 0.000 1.147 183 L HN -0.056 nan 8.230 nan 0.000 0.483 184 T N 2.419 117.006 114.554 0.055 0.000 2.814 184 T HA 0.153 4.504 4.350 0.001 0.000 0.284 184 T C 1.348 176.164 174.700 0.193 0.000 0.998 184 T CA -0.114 62.021 62.100 0.059 0.000 0.935 184 T CB 0.438 69.191 68.868 -0.192 0.000 1.167 184 T HN 0.810 nan 8.240 nan 0.000 0.545 185 N N 0.343 119.119 118.700 0.126 0.000 2.461 185 N HA 0.007 4.748 4.740 0.001 0.000 0.188 185 N C 1.300 176.888 175.510 0.131 0.000 1.134 185 N CA 0.122 53.269 53.050 0.161 0.000 0.878 185 N CB 0.150 38.675 38.487 0.063 0.000 0.972 185 N HN 0.423 nan 8.380 nan 0.000 0.456 186 K N 0.594 121.034 120.400 0.067 0.000 2.366 186 K HA 0.138 4.459 4.320 0.001 0.000 0.198 186 K C 0.355 176.978 176.600 0.039 0.000 1.044 186 K CA -0.000 56.308 56.287 0.036 0.000 0.973 186 K CB 0.369 32.865 32.500 -0.007 0.000 0.767 186 K HN -0.030 nan 8.250 nan 0.000 0.475 187 V N 0.253 120.187 119.914 0.034 0.000 2.924 187 V HA -0.030 4.091 4.120 0.001 0.000 0.305 187 V C 1.054 177.179 176.094 0.053 0.000 1.073 187 V CA 0.661 62.920 62.300 -0.069 0.000 1.098 187 V CB 1.593 33.197 31.823 -0.366 0.000 1.000 187 V HN 0.233 nan 8.190 nan 0.000 0.484 188 T N 1.947 116.510 114.554 0.015 0.000 3.105 188 T HA 0.218 4.569 4.350 0.001 0.000 0.257 188 T C 0.317 175.116 174.700 0.165 0.000 0.949 188 T CA -0.102 62.084 62.100 0.144 0.000 0.959 188 T CB 0.295 69.219 68.868 0.094 0.000 1.205 188 T HN 0.623 nan 8.240 nan 0.000 0.496 189 R N 0.976 121.517 120.500 0.067 0.000 2.651 189 R HA 0.641 4.982 4.340 0.001 0.000 0.278 189 R C -2.305 174.015 176.300 0.034 0.000 1.010 189 R CA -0.431 55.724 56.100 0.093 0.000 0.896 189 R CB 1.451 31.791 30.300 0.066 0.000 1.211 189 R HN -0.049 nan 8.270 nan 0.000 0.456 190 V N 4.812 124.773 119.914 0.077 0.000 2.326 190 V HA 0.418 4.538 4.120 0.001 0.000 0.281 190 V C -0.346 175.685 176.094 -0.104 0.000 1.015 190 V CA -0.730 61.603 62.300 0.056 0.000 0.823 190 V CB 1.387 33.334 31.823 0.206 0.000 1.009 190 V HN 0.640 nan 8.190 nan 0.000 0.436 191 K N 3.906 124.255 120.400 -0.085 0.000 2.262 191 K HA 0.553 4.874 4.320 0.001 0.000 0.282 191 K C -0.788 175.713 176.600 -0.164 0.000 1.066 191 K CA -0.348 55.843 56.287 -0.160 0.000 0.901 191 K CB 1.885 34.344 32.500 -0.069 0.000 1.089 191 K HN 0.434 nan 8.250 nan 0.000 0.476 192 V N 5.582 125.334 119.914 -0.270 0.000 2.483 192 V HA 0.434 4.555 4.120 0.001 0.000 0.295 192 V C 0.080 176.058 176.094 -0.192 0.000 1.035 192 V CA -0.772 61.422 62.300 -0.176 0.000 0.896 192 V CB 1.461 33.209 31.823 -0.126 0.000 0.986 192 V HN 0.603 nan 8.190 nan 0.000 0.447 193 I N 4.728 125.166 120.570 -0.219 0.000 2.410 193 I HA 0.390 4.561 4.170 0.001 0.000 0.286 193 I C -0.590 175.365 176.117 -0.271 0.000 1.009 193 I CA -0.734 60.419 61.300 -0.246 0.000 1.111 193 I CB 1.959 39.784 38.000 -0.292 0.000 1.262 193 I HN 0.286 nan 8.210 nan 0.000 0.443 194 V N 6.941 126.696 119.914 -0.265 0.000 2.432 194 V HA 0.279 4.399 4.120 0.001 0.000 0.275 194 V C -0.045 175.785 176.094 -0.440 0.000 1.043 194 V CA -0.564 61.546 62.300 -0.316 0.000 0.925 194 V CB 1.676 33.328 31.823 -0.286 0.000 0.985 194 V HN 0.510 nan 8.190 nan 0.000 0.466 195 L N 5.529 126.536 121.223 -0.359 0.000 2.264 195 L HA 0.506 4.847 4.340 0.001 0.000 0.287 195 L C -0.403 176.319 176.870 -0.246 0.000 1.039 195 L CA -0.212 54.450 54.840 -0.297 0.000 0.829 195 L CB 0.148 42.093 42.059 -0.190 0.000 1.211 195 L HN 0.620 nan 8.230 nan 0.000 0.427 196 H N 5.341 124.373 119.070 -0.063 0.000 2.640 196 H HA 0.337 4.894 4.556 0.001 0.000 0.297 196 H C -0.185 175.119 175.328 -0.039 0.000 1.073 196 H CA -0.388 55.636 56.048 -0.041 0.000 1.305 196 H CB 0.636 30.376 29.762 -0.038 0.000 1.404 196 H HN 0.530 nan 8.280 nan 0.000 0.459 197 R N 2.676 123.232 120.500 0.093 0.000 2.570 197 R HA 0.104 4.445 4.340 0.001 0.000 0.277 197 R C 0.342 176.667 176.300 0.042 0.000 1.039 197 R CA -0.430 55.696 56.100 0.044 0.000 1.065 197 R CB 0.898 31.219 30.300 0.036 0.000 0.964 197 R HN 0.462 nan 8.270 nan 0.000 0.428 198 L N 2.104 123.341 121.223 0.024 0.000 2.540 198 L HA -0.047 4.294 4.340 0.001 0.000 0.276 198 L C 1.456 178.336 176.870 0.017 0.000 1.212 198 L CA 0.878 55.729 54.840 0.019 0.000 0.893 198 L CB 0.316 42.384 42.059 0.015 0.000 1.138 198 L HN 1.057 nan 8.230 nan 0.000 0.491 199 G N 2.307 111.115 108.800 0.012 0.000 2.153 199 G HA2 -0.223 3.737 3.960 0.001 0.000 0.252 199 G HA3 -0.223 3.737 3.960 0.001 0.000 0.252 199 G C 0.182 175.086 174.900 0.006 0.000 0.994 199 G CA 0.143 45.248 45.100 0.008 0.000 0.698 199 G HN 0.685 nan 8.290 nan 0.000 0.521 200 E N -0.872 119.333 120.200 0.008 0.000 2.393 200 E HA 0.482 4.832 4.350 0.001 0.000 0.265 200 E C -0.370 176.223 176.600 -0.011 0.000 0.941 200 E CA -1.096 55.307 56.400 0.005 0.000 0.801 200 E CB 1.564 31.275 29.700 0.018 0.000 1.313 200 E HN 0.120 nan 8.360 nan 0.000 0.435 201 K N 1.276 121.666 120.400 -0.017 0.000 2.234 201 K HA 0.220 4.541 4.320 0.001 0.000 0.282 201 K C -0.445 176.105 176.600 -0.082 0.000 1.039 201 K CA -0.641 55.619 56.287 -0.045 0.000 0.928 201 K CB 0.469 32.950 32.500 -0.031 0.000 1.039 201 K HN 0.251 nan 8.250 nan 0.000 0.470 202 I N 6.212 126.676 120.570 -0.177 0.000 2.574 202 I HA -0.116 4.055 4.170 0.001 0.000 0.291 202 I C 1.040 177.055 176.117 -0.170 0.000 1.131 202 I CA 0.380 61.462 61.300 -0.362 0.000 1.352 202 I CB -0.052 37.648 38.000 -0.502 0.000 1.431 202 I HN 0.648 nan 8.210 nan 0.000 0.543 203 I N 4.090 124.620 120.570 -0.068 0.000 2.364 203 I HA 0.043 4.213 4.170 0.001 0.000 0.241 203 I C 1.264 177.395 176.117 0.023 0.000 1.082 203 I CA 1.020 62.318 61.300 -0.005 0.000 1.401 203 I CB -0.488 37.532 38.000 0.033 0.000 1.126 203 I HN 0.411 nan 8.210 nan 0.000 0.429 204 E N 1.485 121.738 120.200 0.089 0.000 2.250 204 E HA 0.485 4.835 4.350 0.001 0.000 0.269 204 E C -0.418 176.304 176.600 0.203 0.000 1.018 204 E CA -0.350 56.132 56.400 0.137 0.000 0.873 204 E CB 1.954 31.747 29.700 0.155 0.000 1.134 204 E HN 0.151 nan 8.360 nan 0.000 0.403 205 K N 0.209 120.703 120.400 0.157 0.000 2.536 205 K HA 0.394 4.715 4.320 0.001 0.000 0.269 205 K C -0.834 175.845 176.600 0.132 0.000 0.965 205 K CA -0.723 55.664 56.287 0.168 0.000 0.860 205 K CB 1.698 34.253 32.500 0.092 0.000 1.423 205 K HN 0.476 nan 8.250 nan 0.000 0.438 206 c N 0.350 119.023 118.600 0.121 0.000 2.656 206 c HA 0.336 4.907 4.570 0.001 0.000 0.391 206 c C 1.832 175.985 174.090 0.105 0.000 1.300 206 c CA 1.408 57.806 56.329 0.115 0.000 2.302 206 c CB -0.206 42.358 42.510 0.091 0.000 2.655 206 c HN 1.112 nan 8.230 nan 0.000 0.656 207 G N 0.610 109.484 108.800 0.123 0.000 2.270 207 G HA2 -0.065 3.896 3.960 0.001 0.000 0.268 207 G HA3 -0.065 3.896 3.960 0.001 0.000 0.268 207 G C 0.128 175.065 174.900 0.061 0.000 0.982 207 G CA 0.742 45.895 45.100 0.088 0.000 0.628 207 G HN 1.429 nan 8.290 nan 0.000 0.544 208 A N -1.239 121.622 122.820 0.069 0.000 2.392 208 A HA 0.984 5.304 4.320 0.001 0.000 0.283 208 A C 1.864 179.486 177.584 0.063 0.000 1.197 208 A CA 0.994 53.063 52.037 0.054 0.000 0.895 208 A CB 0.378 19.408 19.000 0.050 0.000 1.400 208 A HN 2.052 nan 8.150 nan 0.000 0.461 209 G N 0.328 109.161 108.800 0.054 0.000 2.667 209 G HA2 -0.359 3.602 3.960 0.001 0.000 0.379 209 G HA3 -0.359 3.602 3.960 0.001 0.000 0.379 209 G C 1.445 176.395 174.900 0.084 0.000 1.236 209 G CA 1.837 46.976 45.100 0.064 0.000 0.946 209 G HN 1.412 nan 8.290 nan 0.000 0.573 210 S N -0.044 115.731 115.700 0.124 0.000 2.359 210 S HA -0.112 4.359 4.470 0.001 0.000 0.224 210 S C 2.410 177.112 174.600 0.170 0.000 1.035 210 S CA 1.636 59.955 58.200 0.198 0.000 1.018 210 S CB -0.318 63.035 63.200 0.256 0.000 0.876 210 S HN 0.427 nan 8.310 nan 0.000 0.448 211 L N 1.465 122.786 121.223 0.163 0.000 2.127 211 L HA -0.040 4.301 4.340 0.001 0.000 0.211 211 L C 2.192 179.115 176.870 0.089 0.000 1.089 211 L CA 1.396 56.337 54.840 0.169 0.000 0.757 211 L CB -1.561 40.605 42.059 0.178 0.000 0.899 211 L HN 0.375 nan 8.230 nan 0.000 0.434 212 L N -0.822 120.426 121.223 0.041 0.000 2.162 212 L HA -0.113 4.228 4.340 0.001 0.000 0.205 212 L C 2.022 178.833 176.870 -0.100 0.000 1.086 212 L CA 1.527 56.349 54.840 -0.029 0.000 0.778 212 L CB -0.481 41.577 42.059 -0.001 0.000 0.928 212 L HN 0.182 nan 8.230 nan 0.000 0.446 213 D N 0.507 120.870 120.400 -0.062 0.000 2.084 213 D HA -0.198 4.443 4.640 0.001 0.000 0.194 213 D C 2.177 178.328 176.300 -0.249 0.000 0.990 213 D CA 1.294 55.235 54.000 -0.097 0.000 0.826 213 D CB -0.289 40.516 40.800 0.008 0.000 0.971 213 D HN 0.279 nan 8.370 nan 0.000 0.453 214 L N 1.420 122.416 121.223 -0.379 0.000 2.129 214 L HA -0.182 4.158 4.340 0.001 0.000 0.212 214 L C 1.943 178.530 176.870 -0.473 0.000 1.087 214 L CA 1.792 56.246 54.840 -0.642 0.000 0.757 214 L CB -0.511 41.212 42.059 -0.561 0.000 0.896 214 L HN 0.057 nan 8.230 nan 0.000 0.434 215 E N -0.504 119.374 120.200 -0.537 0.000 2.028 215 E HA -0.244 4.107 4.350 0.001 0.000 0.191 215 E C 2.122 178.310 176.600 -0.688 0.000 0.988 215 E CA 1.245 56.998 56.400 -1.079 0.000 0.799 215 E CB -0.052 29.174 29.700 -0.789 0.000 0.755 215 E HN 0.558 nan 8.360 nan 0.000 0.447 216 K N 0.296 120.461 120.400 -0.390 0.000 2.063 216 K HA -0.175 4.145 4.320 0.001 0.000 0.208 216 K C 2.249 178.712 176.600 -0.228 0.000 1.048 216 K CA 1.004 57.138 56.287 -0.256 0.000 0.928 216 K CB -0.247 32.150 32.500 -0.172 0.000 0.713 216 K HN 0.137 nan 8.250 nan 0.000 0.442 217 L N 1.110 122.189 121.223 -0.240 0.000 2.079 217 L HA -0.177 4.164 4.340 0.001 0.000 0.210 217 L C 2.001 178.795 176.870 -0.127 0.000 1.081 217 L CA 1.561 56.291 54.840 -0.183 0.000 0.752 217 L CB -0.311 41.608 42.059 -0.234 0.000 0.896 217 L HN -0.073 nan 8.230 nan 0.000 0.433 218 V N -0.959 118.876 119.914 -0.131 0.000 2.407 218 V HA -0.217 3.903 4.120 0.001 0.000 0.245 218 V C 2.474 178.576 176.094 0.015 0.000 1.041 218 V CA 1.600 63.946 62.300 0.076 0.000 1.040 218 V CB -0.554 31.397 31.823 0.214 0.000 0.671 218 V HN 0.394 nan 8.190 nan 0.000 0.455 219 K N 0.496 120.824 120.400 -0.119 0.000 2.147 219 K HA -0.119 4.201 4.320 0.001 0.000 0.205 219 K C 2.255 178.750 176.600 -0.175 0.000 1.049 219 K CA 1.455 57.662 56.287 -0.134 0.000 0.936 219 K CB -0.370 32.023 32.500 -0.179 0.000 0.722 219 K HN 0.485 nan 8.250 nan 0.000 0.446 220 A N 1.609 124.341 122.820 -0.147 0.000 1.873 220 A HA -0.136 4.184 4.320 0.001 0.000 0.215 220 A C 1.793 179.345 177.584 -0.053 0.000 1.186 220 A CA 1.225 53.193 52.037 -0.115 0.000 0.616 220 A CB -0.180 18.766 19.000 -0.090 0.000 0.823 220 A HN 0.052 nan 8.150 nan 0.000 0.442 221 K N -1.600 118.729 120.400 -0.118 0.000 2.281 221 K HA -0.163 4.158 4.320 0.001 0.000 0.203 221 K C -0.163 176.174 176.600 -0.439 0.000 1.046 221 K CA 1.386 57.502 56.287 -0.284 0.000 0.938 221 K CB -0.342 31.966 32.500 -0.319 0.000 0.737 221 K HN 0.718 nan 8.250 nan 0.000 0.458 222 H N -2.979 115.811 119.070 -0.468 0.000 3.033 222 H HA -0.098 4.458 4.556 0.001 0.000 0.261 222 H C -0.996 174.137 175.328 -0.325 0.000 1.269 222 H CA 0.313 56.151 56.048 -0.350 0.000 1.111 222 H CB -2.081 27.493 29.762 -0.314 0.000 1.266 222 H HN -0.031 nan 8.280 nan 0.000 0.365 223 F N 0.125 120.144 119.950 0.115 0.000 2.458 223 F HA 0.721 5.249 4.527 0.001 0.000 0.330 223 F C 1.110 176.982 175.800 0.120 0.000 1.082 223 F CA -0.551 57.518 58.000 0.115 0.000 0.995 223 F CB 0.952 40.028 39.000 0.127 0.000 1.170 223 F HN 0.202 nan 8.300 nan 0.000 0.478 224 A N 2.430 125.446 122.820 0.328 0.000 2.429 224 A HA 0.417 4.737 4.320 0.001 0.000 0.242 224 A C -1.057 176.721 177.584 0.323 0.000 1.088 224 A CA 0.186 52.366 52.037 0.237 0.000 0.784 224 A CB -0.009 19.090 19.000 0.164 0.000 1.038 224 A HN 0.652 nan 8.150 nan 0.000 0.501 225 F N -0.300 119.702 119.950 0.086 0.000 2.620 225 F HA 0.652 5.180 4.527 0.001 0.000 0.320 225 F C -0.722 175.111 175.800 0.056 0.000 1.069 225 F CA -0.614 57.432 58.000 0.077 0.000 0.953 225 F CB 2.119 41.156 39.000 0.062 0.000 1.322 225 F HN 0.630 nan 8.300 nan 0.000 0.479 226 D N 1.849 121.791 120.400 -0.764 0.000 2.663 226 D HA 0.358 4.999 4.640 0.001 0.000 0.233 226 D C -1.992 173.891 176.300 -0.695 0.000 1.240 226 D CA 0.021 53.745 54.000 -0.460 0.000 0.774 226 D CB 2.398 43.056 40.800 -0.237 0.000 1.443 226 D HN 0.761 nan 8.370 nan 0.000 0.441 227 c N 2.631 121.041 118.600 -0.317 0.000 2.811 227 c HA 0.741 5.312 4.570 0.001 0.000 0.352 227 c C -1.505 172.519 174.090 -0.110 0.000 1.098 227 c CA -0.096 56.100 56.329 -0.221 0.000 1.295 227 c CB 0.478 42.945 42.510 -0.072 0.000 1.758 227 c HN 0.372 nan 8.230 nan 0.000 0.488 228 V N 4.409 124.253 119.914 -0.118 0.000 3.007 228 V HA 0.637 4.758 4.120 0.001 0.000 0.311 228 V C -0.728 175.288 176.094 -0.130 0.000 1.120 228 V CA -0.652 61.587 62.300 -0.101 0.000 0.980 228 V CB 2.109 33.866 31.823 -0.109 0.000 1.033 228 V HN 0.857 nan 8.190 nan 0.000 0.429 229 E N 1.530 121.659 120.200 -0.117 0.000 2.199 229 E HA 0.442 4.793 4.350 0.001 0.000 0.269 229 E C -0.684 175.811 176.600 -0.175 0.000 0.899 229 E CA -0.942 55.346 56.400 -0.186 0.000 0.772 229 E CB 1.108 30.777 29.700 -0.053 0.000 1.155 229 E HN 0.673 nan 8.360 nan 0.000 0.408 230 N N 2.581 121.133 118.700 -0.248 0.000 2.725 230 N HA -0.141 4.600 4.740 0.001 0.000 0.280 230 N C -2.636 172.760 175.510 -0.189 0.000 1.017 230 N CA 0.290 53.218 53.050 -0.203 0.000 0.813 230 N CB -1.118 37.293 38.487 -0.128 0.000 0.931 230 N HN 0.304 nan 8.380 nan 0.000 0.570 231 P HA 0.025 nan 4.420 nan 0.000 0.270 231 P C 1.140 178.311 177.300 -0.215 0.000 1.227 231 P CA -0.281 62.718 63.100 -0.168 0.000 0.788 231 P CB 0.731 32.346 31.700 -0.142 0.000 0.926 232 R N 1.276 121.645 120.500 -0.218 0.000 2.122 232 R HA -0.251 4.090 4.340 0.001 0.000 0.236 232 R C 2.122 178.152 176.300 -0.450 0.000 1.129 232 R CA 2.306 58.148 56.100 -0.430 0.000 0.925 232 R CB -1.414 28.701 30.300 -0.308 0.000 0.850 232 R HN 0.538 nan 8.270 nan 0.000 0.431 233 A N 0.569 123.342 122.820 -0.078 0.000 1.958 233 A HA -0.175 4.145 4.320 0.001 0.000 0.221 233 A C 2.409 180.042 177.584 0.080 0.000 1.178 233 A CA 1.939 54.075 52.037 0.165 0.000 0.642 233 A CB -0.628 18.551 19.000 0.299 0.000 0.816 233 A HN 0.184 nan 8.150 nan 0.000 0.453 234 V N -0.120 119.705 119.914 -0.149 0.000 2.379 234 V HA -0.180 3.941 4.120 0.001 0.000 0.245 234 V C 2.429 178.434 176.094 -0.148 0.000 1.044 234 V CA 1.582 63.726 62.300 -0.260 0.000 1.036 234 V CB -0.640 30.912 31.823 -0.451 0.000 0.664 234 V HN 0.654 nan 8.190 nan 0.000 0.453 235 L N -0.848 120.250 121.223 -0.209 0.000 2.083 235 L HA -0.182 4.159 4.340 0.001 0.000 0.209 235 L C 2.441 179.250 176.870 -0.101 0.000 1.083 235 L CA 2.216 56.939 54.840 -0.195 0.000 0.752 235 L CB -0.417 41.460 42.059 -0.302 0.000 0.899 235 L HN 0.266 nan 8.230 nan 0.000 0.433 236 F N -0.377 119.575 119.950 0.002 0.000 2.146 236 F HA -0.218 4.309 4.527 0.001 0.000 0.298 236 F C 2.454 178.266 175.800 0.020 0.000 1.096 236 F CA 0.777 58.787 58.000 0.015 0.000 1.275 236 F CB -0.909 38.107 39.000 0.027 0.000 1.008 236 F HN 0.017 nan 8.300 nan 0.000 0.480 237 L N -0.340 121.004 121.223 0.203 0.000 2.187 237 L HA -0.214 4.127 4.340 0.001 0.000 0.213 237 L C 2.004 178.923 176.870 0.081 0.000 1.100 237 L CA 1.381 56.303 54.840 0.136 0.000 0.765 237 L CB -0.389 41.758 42.059 0.147 0.000 0.904 237 L HN 0.150 nan 8.230 nan 0.000 0.437 238 L N -0.732 120.523 121.223 0.053 0.000 2.072 238 L HA -0.142 4.199 4.340 0.001 0.000 0.205 238 L C 2.727 179.624 176.870 0.045 0.000 1.079 238 L CA 1.327 56.184 54.840 0.028 0.000 0.752 238 L CB -1.147 40.910 42.059 -0.003 0.000 0.906 238 L HN 0.274 nan 8.230 nan 0.000 0.436 239 c N -1.796 116.848 118.600 0.073 0.000 2.422 239 c HA -0.150 4.421 4.570 0.001 0.000 0.279 239 c C 3.193 177.327 174.090 0.072 0.000 1.305 239 c CA 1.061 57.440 56.329 0.084 0.000 1.757 239 c CB -0.845 41.752 42.510 0.146 0.000 1.962 239 c HN 0.598 nan 8.230 nan 0.000 0.499 240 S N 0.417 116.163 115.700 0.078 0.000 2.365 240 S HA -0.208 4.263 4.470 0.001 0.000 0.225 240 S C 1.407 176.030 174.600 0.037 0.000 1.039 240 S CA 1.793 60.025 58.200 0.054 0.000 1.033 240 S CB -0.388 62.844 63.200 0.055 0.000 0.887 240 S HN 0.612 nan 8.310 nan 0.000 0.447 241 D N 0.307 120.728 120.400 0.036 0.000 2.340 241 D HA 0.124 4.765 4.640 0.001 0.000 0.220 241 D C 0.187 176.501 176.300 0.024 0.000 1.039 241 D CA 0.309 54.324 54.000 0.026 0.000 0.866 241 D CB -0.108 40.706 40.800 0.023 0.000 0.913 241 D HN 0.387 nan 8.370 nan 0.000 0.523 242 N N -0.375 118.342 118.700 0.029 0.000 2.635 242 N HA 0.093 4.834 4.740 0.001 0.000 0.252 242 N C -2.302 173.227 175.510 0.032 0.000 1.589 242 N CA -0.727 52.338 53.050 0.026 0.000 0.828 242 N CB 1.254 39.755 38.487 0.023 0.000 1.403 242 N HN -0.237 nan 8.380 nan 0.000 0.518 243 P HA -0.118 nan 4.420 nan 0.000 0.216 243 P C -0.473 176.846 177.300 0.032 0.000 1.153 243 P CA 1.219 64.341 63.100 0.035 0.000 0.858 243 P CB 0.123 31.838 31.700 0.025 0.000 0.789 244 N N 0.039 118.754 118.700 0.024 0.000 2.448 244 N HA 0.426 5.167 4.740 0.001 0.000 0.250 244 N C -0.822 174.701 175.510 0.021 0.000 1.136 244 N CA 0.198 53.261 53.050 0.020 0.000 0.953 244 N CB -0.107 38.389 38.487 0.015 0.000 1.251 244 N HN 0.026 nan 8.380 nan 0.000 0.502 245 A N 1.681 124.515 122.820 0.023 0.000 2.565 245 A HA 0.319 4.640 4.320 0.001 0.000 0.298 245 A C 0.926 178.523 177.584 0.021 0.000 1.062 245 A CA -0.830 51.219 52.037 0.021 0.000 0.723 245 A CB 0.891 19.905 19.000 0.024 0.000 1.282 245 A HN 0.645 nan 8.150 nan 0.000 0.400 246 R N 1.074 121.583 120.500 0.015 0.000 2.134 246 R HA -0.248 4.093 4.340 0.001 0.000 0.248 246 R C 0.981 177.291 176.300 0.015 0.000 1.143 246 R CA 2.893 59.001 56.100 0.013 0.000 0.957 246 R CB -0.205 30.100 30.300 0.008 0.000 0.867 246 R HN 0.808 nan 8.270 nan 0.000 0.441 247 E N -0.378 119.830 120.200 0.013 0.000 2.268 247 E HA -0.047 4.304 4.350 0.001 0.000 0.195 247 E C 0.439 177.052 176.600 0.022 0.000 0.995 247 E CA 0.872 57.278 56.400 0.010 0.000 0.836 247 E CB 0.031 29.732 29.700 0.002 0.000 0.763 247 E HN 0.353 nan 8.360 nan 0.000 0.491 248 c N 0.000 118.623 118.600 0.038 0.000 2.653 248 c HA 0.000 4.571 4.570 0.001 0.000 0.325 248 c CA 0.000 56.370 56.329 0.069 0.000 1.963 248 c CB 0.000 42.553 42.510 0.072 0.000 2.134 248 c HN 0.000 nan 8.230 nan 0.000 0.568