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 2qh1_1_A DATA FIRST_RESID 0 DATA SEQUENCE HMFMRVEKIM NSNFKTVNWN TTVFDAVKIM NENHLYGLVV KDDNGNDVGL DATA SEQUENCE LSERSIIKRF IPRNKKPDEV PIRLVMRKPI PKVKSDYDVK DVAAYLSENG DATA SEQUENCE LERCAVVDDP GRVVGIVTLT DLSRYLSRAS ITDILLSHRT KDYQHLCPKC DATA SEQUENCE GVGVLEPVYN EKGEIKVFRC SNPACDYEE 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.303 175.328 -0.042 0.000 0.993 0 H CA 0.000 56.070 56.048 0.037 0.000 1.023 0 H CB 0.000 29.817 29.762 0.091 0.000 1.292 1 M N 0.924 120.484 119.600 -0.068 0.000 2.618 1 M HA 0.160 4.649 4.480 0.015 0.000 0.240 1 M C -0.948 174.903 176.300 -0.748 0.000 1.123 1 M CA 1.217 56.261 55.300 -0.426 0.000 1.060 1 M CB 0.024 32.241 32.600 -0.637 0.000 1.535 1 M HN 0.149 nan 8.290 nan 0.000 0.507 2 F N 0.251 120.266 119.950 0.108 0.000 2.613 2 F HA 0.657 5.192 4.527 0.013 0.000 0.310 2 F C -0.474 175.365 175.800 0.065 0.000 1.085 2 F CA -1.417 56.625 58.000 0.070 0.000 0.945 2 F CB 1.845 40.874 39.000 0.049 0.000 1.298 2 F HN -0.113 nan 8.300 nan 0.000 0.455 3 M N 3.288 123.014 119.600 0.210 0.000 2.479 3 M HA 0.252 4.741 4.480 0.015 0.000 0.192 3 M C -1.561 174.732 176.300 -0.012 0.000 0.939 3 M CA -0.604 54.711 55.300 0.025 0.000 0.822 3 M CB 1.161 33.683 32.600 -0.129 0.000 2.615 3 M HN 0.611 nan 8.290 nan 0.000 0.412 4 R N 3.237 123.730 120.500 -0.011 0.000 2.491 4 R HA 0.449 4.798 4.340 0.015 0.000 0.283 4 R C 0.617 176.889 176.300 -0.047 0.000 1.072 4 R CA -0.328 55.769 56.100 -0.005 0.000 1.048 4 R CB 0.750 31.051 30.300 0.002 0.000 0.983 4 R HN 0.642 nan 8.270 nan 0.000 0.450 5 V N 2.641 122.547 119.914 -0.013 0.000 2.453 5 V HA -0.293 3.836 4.120 0.015 0.000 0.252 5 V C 2.277 178.342 176.094 -0.049 0.000 1.068 5 V CA 2.580 64.859 62.300 -0.035 0.000 1.070 5 V CB -0.651 31.172 31.823 0.000 0.000 0.664 5 V HN 1.060 nan 8.190 nan 0.000 0.461 6 E N -0.301 119.878 120.200 -0.035 0.000 2.130 6 E HA -0.312 4.047 4.350 0.015 0.000 0.196 6 E C 2.190 178.768 176.600 -0.036 0.000 0.998 6 E CA 1.848 58.228 56.400 -0.033 0.000 0.806 6 E CB -0.143 29.544 29.700 -0.023 0.000 0.738 6 E HN 0.684 nan 8.360 nan 0.000 0.459 7 K N 0.111 120.478 120.400 -0.055 0.000 2.217 7 K HA -0.074 4.255 4.320 0.015 0.000 0.202 7 K C 2.222 178.786 176.600 -0.060 0.000 1.051 7 K CA 1.405 57.657 56.287 -0.059 0.000 0.952 7 K CB -0.093 32.356 32.500 -0.084 0.000 0.736 7 K HN 0.438 nan 8.250 nan 0.000 0.453 8 I N -1.407 119.112 120.570 -0.086 0.000 3.854 8 I HA 0.124 4.303 4.170 0.015 0.000 0.312 8 I C 0.837 176.955 176.117 0.002 0.000 1.273 8 I CA -0.513 60.762 61.300 -0.043 0.000 1.298 8 I CB -0.064 37.877 38.000 -0.098 0.000 1.071 8 I HN -0.057 nan 8.210 nan 0.000 0.428 9 M N 1.358 120.950 119.600 -0.014 0.000 2.219 9 M HA 0.131 4.620 4.480 0.015 0.000 0.307 9 M C -0.120 176.193 176.300 0.021 0.000 1.116 9 M CA 0.594 55.891 55.300 -0.005 0.000 1.181 9 M CB -0.047 32.535 32.600 -0.030 0.000 1.410 9 M HN 0.180 nan 8.290 nan 0.000 0.454 10 N N 0.352 119.072 118.700 0.033 0.000 2.485 10 N HA 0.203 4.952 4.740 0.015 0.000 0.243 10 N C -0.411 175.187 175.510 0.146 0.000 0.987 10 N CA -0.483 52.611 53.050 0.074 0.000 0.940 10 N CB 0.888 39.421 38.487 0.076 0.000 1.122 10 N HN 0.726 nan 8.380 nan 0.000 0.509 11 S N 2.199 117.982 115.700 0.139 0.000 2.562 11 S HA -0.025 4.453 4.470 0.015 0.000 0.221 11 S C 0.609 175.320 174.600 0.185 0.000 0.975 11 S CA 0.062 58.386 58.200 0.207 0.000 0.918 11 S CB -0.272 62.989 63.200 0.102 0.000 0.772 11 S HN 0.669 nan 8.310 nan 0.000 0.531 12 N N 1.263 120.032 118.700 0.116 0.000 3.194 12 N HA 0.292 5.041 4.740 0.015 0.000 0.271 12 N C -0.693 174.833 175.510 0.027 0.000 1.308 12 N CA -0.421 52.623 53.050 -0.011 0.000 1.042 12 N CB 0.109 38.589 38.487 -0.012 0.000 1.310 12 N HN 0.236 nan 8.380 nan 0.000 0.502 13 F N -0.305 119.627 119.950 -0.030 0.000 2.461 13 F HA 0.612 5.150 4.527 0.018 0.000 0.332 13 F C -0.382 175.395 175.800 -0.039 0.000 1.073 13 F CA -1.103 56.876 58.000 -0.035 0.000 1.017 13 F CB 0.693 39.671 39.000 -0.036 0.000 1.301 13 F HN -0.204 nan 8.300 nan 0.000 0.492 14 K N 0.866 121.355 120.400 0.149 0.000 2.206 14 K HA 0.528 4.856 4.320 0.015 0.000 0.264 14 K C -1.105 175.580 176.600 0.141 0.000 0.967 14 K CA -0.780 55.528 56.287 0.034 0.000 0.844 14 K CB 1.891 34.394 32.500 0.003 0.000 1.099 14 K HN 0.681 nan 8.250 nan 0.000 0.441 15 T N 1.740 116.325 114.554 0.052 0.000 2.829 15 T HA 0.447 4.806 4.350 0.015 0.000 0.280 15 T C -0.575 174.141 174.700 0.027 0.000 0.999 15 T CA -0.775 61.376 62.100 0.085 0.000 0.983 15 T CB 1.366 70.284 68.868 0.083 0.000 0.968 15 T HN 0.452 nan 8.240 nan 0.000 0.446 16 V N 1.378 121.314 119.914 0.035 0.000 2.914 16 V HA 0.666 4.795 4.120 0.015 0.000 0.314 16 V C -0.006 176.118 176.094 0.050 0.000 1.084 16 V CA -1.281 61.036 62.300 0.029 0.000 0.963 16 V CB 2.017 33.853 31.823 0.023 0.000 1.025 16 V HN 0.840 nan 8.190 nan 0.000 0.432 17 N N 2.624 121.364 118.700 0.068 0.000 2.508 17 N HA 0.024 4.773 4.740 0.015 0.000 0.264 17 N C 0.747 176.407 175.510 0.251 0.000 1.216 17 N CA 0.083 53.208 53.050 0.126 0.000 0.943 17 N CB 1.205 39.776 38.487 0.140 0.000 1.113 17 N HN 1.082 nan 8.380 nan 0.000 0.447 18 W N 4.123 125.430 121.300 0.012 0.000 2.721 18 W HA 0.038 4.706 4.660 0.014 0.000 0.245 18 W C 0.078 176.608 176.519 0.019 0.000 1.276 18 W CA 0.128 57.483 57.345 0.016 0.000 1.342 18 W CB -1.511 27.962 29.460 0.022 0.000 1.135 18 W HN 0.536 nan 8.180 nan 0.000 0.654 19 N N -0.176 118.682 118.700 0.263 0.000 2.230 19 N HA 0.004 4.753 4.740 0.015 0.000 0.202 19 N C -0.092 175.453 175.510 0.057 0.000 1.119 19 N CA 0.043 53.114 53.050 0.036 0.000 0.851 19 N CB 0.205 38.709 38.487 0.028 0.000 0.990 19 N HN -0.172 nan 8.380 nan 0.000 0.497 20 T N 1.196 115.802 114.554 0.087 0.000 2.916 20 T HA 0.040 4.399 4.350 0.015 0.000 0.303 20 T C 0.904 175.624 174.700 0.033 0.000 1.025 20 T CA -0.145 61.987 62.100 0.053 0.000 1.142 20 T CB 0.889 69.785 68.868 0.045 0.000 0.947 20 T HN 0.186 nan 8.240 nan 0.000 0.544 21 T N 0.134 114.708 114.554 0.033 0.000 2.813 21 T HA 0.169 4.528 4.350 0.015 0.000 0.297 21 T C 1.633 176.325 174.700 -0.013 0.000 1.036 21 T CA -0.921 61.198 62.100 0.031 0.000 1.044 21 T CB 0.559 69.479 68.868 0.088 0.000 0.993 21 T HN 0.216 nan 8.240 nan 0.000 0.535 22 V N 1.143 121.007 119.914 -0.083 0.000 2.407 22 V HA -0.074 4.055 4.120 0.015 0.000 0.248 22 V C 2.036 178.054 176.094 -0.126 0.000 1.055 22 V CA 1.802 63.971 62.300 -0.219 0.000 1.049 22 V CB -1.276 30.151 31.823 -0.660 0.000 0.662 22 V HN 0.867 nan 8.190 nan 0.000 0.455 23 F N 1.781 121.619 119.950 -0.187 0.000 2.069 23 F HA -0.208 4.327 4.527 0.015 0.000 0.298 23 F C 2.207 177.963 175.800 -0.073 0.000 1.113 23 F CA 2.160 60.094 58.000 -0.110 0.000 1.214 23 F CB -0.538 38.427 39.000 -0.060 0.000 0.978 23 F HN 0.226 nan 8.300 nan 0.000 0.474 24 D N 0.209 120.502 120.400 -0.179 0.000 2.178 24 D HA -0.081 4.568 4.640 0.015 0.000 0.202 24 D C 2.346 178.523 176.300 -0.205 0.000 0.974 24 D CA 1.327 55.169 54.000 -0.263 0.000 0.841 24 D CB -0.572 40.173 40.800 -0.092 0.000 0.953 24 D HN 0.387 nan 8.370 nan 0.000 0.478 25 A N 0.504 123.245 122.820 -0.132 0.000 1.898 25 A HA -0.099 4.230 4.320 0.015 0.000 0.216 25 A C 2.482 179.990 177.584 -0.127 0.000 1.181 25 A CA 0.931 52.907 52.037 -0.102 0.000 0.620 25 A CB -0.588 18.375 19.000 -0.062 0.000 0.819 25 A HN 0.136 nan 8.150 nan 0.000 0.442 26 V N 0.220 120.049 119.914 -0.142 0.000 2.427 26 V HA -0.225 3.904 4.120 0.015 0.000 0.248 26 V C 2.381 178.376 176.094 -0.164 0.000 1.051 26 V CA 2.135 64.369 62.300 -0.110 0.000 1.048 26 V CB -0.602 31.182 31.823 -0.065 0.000 0.666 26 V HN 0.522 nan 8.190 nan 0.000 0.456 27 K N -0.319 119.916 120.400 -0.274 0.000 2.097 27 K HA -0.131 4.198 4.320 0.015 0.000 0.206 27 K C 2.068 178.535 176.600 -0.221 0.000 1.049 27 K CA 1.222 57.336 56.287 -0.288 0.000 0.933 27 K CB -0.217 32.023 32.500 -0.433 0.000 0.717 27 K HN 0.296 nan 8.250 nan 0.000 0.442 28 I N 1.340 121.789 120.570 -0.202 0.000 2.179 28 I HA -0.249 3.930 4.170 0.015 0.000 0.242 28 I C 2.312 178.302 176.117 -0.212 0.000 1.088 28 I CA 1.571 62.768 61.300 -0.172 0.000 1.357 28 I CB -0.776 37.145 38.000 -0.132 0.000 1.051 28 I HN 0.262 nan 8.210 nan 0.000 0.409 29 M N 0.107 119.565 119.600 -0.238 0.000 2.117 29 M HA -0.213 4.276 4.480 0.015 0.000 0.262 29 M C 1.903 177.869 176.300 -0.557 0.000 1.065 29 M CA 1.584 56.645 55.300 -0.399 0.000 1.114 29 M CB -0.678 31.718 32.600 -0.341 0.000 1.361 29 M HN 0.224 nan 8.290 nan 0.000 0.408 30 N N 0.286 118.787 118.700 -0.332 0.000 2.188 30 N HA -0.149 4.600 4.740 0.015 0.000 0.184 30 N C 1.644 176.901 175.510 -0.422 0.000 1.018 30 N CA 1.028 53.913 53.050 -0.275 0.000 0.858 30 N CB -0.390 38.034 38.487 -0.105 0.000 0.989 30 N HN 0.346 nan 8.380 nan 0.000 0.426 31 E N 0.931 120.944 120.200 -0.311 0.000 2.152 31 E HA -0.017 4.342 4.350 0.015 0.000 0.192 31 E C 0.818 177.274 176.600 -0.240 0.000 0.983 31 E CA 0.671 56.923 56.400 -0.248 0.000 0.818 31 E CB 0.043 29.650 29.700 -0.154 0.000 0.758 31 E HN 0.350 nan 8.360 nan 0.000 0.467 32 N N -0.082 118.468 118.700 -0.250 0.000 2.392 32 N HA -0.048 4.701 4.740 0.015 0.000 0.177 32 N C -0.379 175.093 175.510 -0.063 0.000 1.066 32 N CA 0.262 53.237 53.050 -0.125 0.000 0.895 32 N CB 0.131 38.541 38.487 -0.129 0.000 0.988 32 N HN 0.239 nan 8.380 nan 0.000 0.457 33 H N -0.814 118.126 119.070 -0.217 0.000 2.839 33 H HA -0.138 4.426 4.556 0.015 0.000 0.298 33 H C -1.044 174.141 175.328 -0.239 0.000 1.224 33 H CA 0.231 56.168 56.048 -0.185 0.000 1.144 33 H CB -1.448 28.308 29.762 -0.010 0.000 1.372 33 H HN 0.078 nan 8.280 nan 0.000 0.408 34 L N 0.839 121.833 121.223 -0.383 0.000 2.377 34 L HA 0.291 4.640 4.340 0.015 0.000 0.270 34 L C -0.575 176.047 176.870 -0.415 0.000 0.991 34 L CA -0.311 54.393 54.840 -0.226 0.000 0.851 34 L CB 0.590 42.581 42.059 -0.112 0.000 1.218 34 L HN 0.191 nan 8.230 nan 0.000 0.420 35 Y N 3.053 123.363 120.300 0.016 0.000 2.933 35 Y HA 0.645 5.203 4.550 0.014 0.000 0.380 35 Y C 1.055 176.954 175.900 -0.001 0.000 1.056 35 Y CA -0.531 57.572 58.100 0.005 0.000 1.704 35 Y CB 0.712 39.180 38.460 0.013 0.000 1.558 35 Y HN 0.542 nan 8.280 nan 0.000 0.501 36 G N 0.913 109.736 108.800 0.038 0.000 2.505 36 G HA2 0.535 4.504 3.960 0.015 0.000 0.292 36 G HA3 0.535 4.504 3.960 0.015 0.000 0.292 36 G C -1.638 173.263 174.900 0.002 0.000 1.332 36 G CA -0.622 44.492 45.100 0.024 0.000 1.286 36 G HN 0.157 nan 8.290 nan 0.000 0.606 37 L N 2.048 123.272 121.223 0.002 0.000 2.365 37 L HA 0.599 4.948 4.340 0.015 0.000 0.273 37 L C 0.120 176.997 176.870 0.013 0.000 1.000 37 L CA -1.349 53.501 54.840 0.017 0.000 0.819 37 L CB 2.338 44.402 42.059 0.009 0.000 1.284 37 L HN 0.239 nan 8.230 nan 0.000 0.418 38 V N 3.311 123.251 119.914 0.043 0.000 2.583 38 V HA 0.268 4.397 4.120 0.015 0.000 0.287 38 V C 0.075 176.194 176.094 0.042 0.000 1.051 38 V CA -0.414 61.891 62.300 0.009 0.000 1.010 38 V CB 1.806 33.636 31.823 0.011 0.000 0.988 38 V HN 0.415 nan 8.190 nan 0.000 0.478 39 V N 5.611 125.536 119.914 0.019 0.000 2.459 39 V HA 0.505 4.634 4.120 0.015 0.000 0.295 39 V C -0.064 176.023 176.094 -0.011 0.000 1.029 39 V CA -0.910 61.412 62.300 0.036 0.000 0.874 39 V CB 1.594 33.463 31.823 0.076 0.000 0.985 39 V HN 0.839 nan 8.190 nan 0.000 0.438 40 K N 2.405 122.777 120.400 -0.047 0.000 2.267 40 K HA 0.554 4.883 4.320 0.015 0.000 0.246 40 K C -0.793 175.577 176.600 -0.382 0.000 0.954 40 K CA -0.886 55.301 56.287 -0.165 0.000 0.824 40 K CB 1.923 34.357 32.500 -0.111 0.000 1.167 40 K HN 0.861 nan 8.250 nan 0.000 0.431 41 D N -0.346 119.648 120.400 -0.678 0.000 2.478 41 D HA 0.022 4.671 4.640 0.015 0.000 0.274 41 D C 0.181 176.107 176.300 -0.624 0.000 1.234 41 D CA -0.252 52.936 54.000 -1.354 0.000 1.069 41 D CB 0.359 40.133 40.800 -1.711 0.000 1.113 41 D HN 0.342 nan 8.370 nan 0.000 0.571 42 D N -1.393 118.756 120.400 -0.419 0.000 2.363 42 D HA -0.043 4.606 4.640 0.015 0.000 0.226 42 D C 0.125 176.364 176.300 -0.101 0.000 1.020 42 D CA 0.492 54.432 54.000 -0.099 0.000 0.892 42 D CB -0.264 40.587 40.800 0.086 0.000 0.900 42 D HN 0.272 nan 8.370 nan 0.000 0.531 43 N N -0.719 117.879 118.700 -0.171 0.000 2.235 43 N HA 0.212 4.961 4.740 0.015 0.000 0.231 43 N C 1.085 176.524 175.510 -0.119 0.000 1.177 43 N CA 0.295 53.276 53.050 -0.114 0.000 0.874 43 N CB 1.304 39.732 38.487 -0.100 0.000 1.097 43 N HN 0.094 nan 8.380 nan 0.000 0.518 44 G N 0.006 108.721 108.800 -0.142 0.000 2.179 44 G HA2 -0.290 3.678 3.960 0.015 0.000 0.260 44 G HA3 -0.290 3.678 3.960 0.015 0.000 0.260 44 G C -0.207 174.620 174.900 -0.120 0.000 0.977 44 G CA -0.311 44.722 45.100 -0.111 0.000 0.641 44 G HN 0.322 nan 8.290 nan 0.000 0.533 45 N N 1.967 120.565 118.700 -0.169 0.000 2.520 45 N HA 0.265 5.014 4.740 0.015 0.000 0.273 45 N C -0.695 174.717 175.510 -0.163 0.000 1.155 45 N CA 0.081 53.038 53.050 -0.155 0.000 0.967 45 N CB 0.725 39.107 38.487 -0.176 0.000 1.092 45 N HN 0.250 nan 8.380 nan 0.000 0.457 46 D N 1.562 121.898 120.400 -0.106 0.000 2.336 46 D HA 0.051 4.700 4.640 0.015 0.000 0.249 46 D C 1.331 177.578 176.300 -0.088 0.000 1.213 46 D CA -0.112 53.837 54.000 -0.086 0.000 0.870 46 D CB 1.192 41.952 40.800 -0.066 0.000 1.076 46 D HN 0.325 nan 8.370 nan 0.000 0.483 47 V N 0.401 120.263 119.914 -0.086 0.000 3.643 47 V HA 0.511 4.639 4.120 0.015 0.000 0.280 47 V C 0.787 176.892 176.094 0.018 0.000 1.351 47 V CA 0.328 62.607 62.300 -0.035 0.000 1.073 47 V CB 0.412 32.215 31.823 -0.035 0.000 0.863 47 V HN 0.553 nan 8.190 nan 0.000 0.436 48 G N -0.423 108.376 108.800 -0.001 0.000 2.349 48 G HA2 0.524 4.493 3.960 0.015 0.000 0.294 48 G HA3 0.524 4.493 3.960 0.015 0.000 0.294 48 G C -2.280 172.600 174.900 -0.032 0.000 1.380 48 G CA -0.416 44.680 45.100 -0.006 0.000 0.811 48 G HN 0.343 nan 8.290 nan 0.000 0.519 49 L N 0.226 121.415 121.223 -0.056 0.000 2.409 49 L HA 0.772 5.121 4.340 0.015 0.000 0.272 49 L C -1.298 175.553 176.870 -0.031 0.000 0.980 49 L CA -1.028 53.774 54.840 -0.063 0.000 0.826 49 L CB 1.739 43.728 42.059 -0.118 0.000 1.268 49 L HN 0.609 nan 8.230 nan 0.000 0.407 50 L N 4.949 126.172 121.223 -0.001 0.000 2.264 50 L HA 0.586 4.935 4.340 0.015 0.000 0.289 50 L C -0.113 176.775 176.870 0.031 0.000 1.044 50 L CA 0.445 55.300 54.840 0.025 0.000 0.807 50 L CB 1.390 43.466 42.059 0.029 0.000 1.192 50 L HN 0.727 nan 8.230 nan 0.000 0.425 51 S N 1.924 117.655 115.700 0.052 0.000 2.671 51 S HA 0.486 4.965 4.470 0.015 0.000 0.299 51 S C 0.631 175.296 174.600 0.109 0.000 1.116 51 S CA -0.752 57.493 58.200 0.075 0.000 0.912 51 S CB 1.350 64.584 63.200 0.056 0.000 1.130 51 S HN 0.685 nan 8.310 nan 0.000 0.501 52 E N 0.348 120.624 120.200 0.128 0.000 2.058 52 E HA -0.209 4.150 4.350 0.015 0.000 0.194 52 E C 1.981 178.657 176.600 0.126 0.000 0.997 52 E CA 1.152 57.624 56.400 0.119 0.000 0.801 52 E CB -0.170 29.571 29.700 0.069 0.000 0.746 52 E HN 0.568 nan 8.360 nan 0.000 0.450 53 R N 1.166 121.758 120.500 0.152 0.000 2.105 53 R HA -0.131 4.218 4.340 0.015 0.000 0.239 53 R C 2.302 178.688 176.300 0.144 0.000 1.135 53 R CA 1.982 58.174 56.100 0.153 0.000 0.967 53 R CB -0.698 29.732 30.300 0.217 0.000 0.861 53 R HN 0.182 nan 8.270 nan 0.000 0.442 54 S N -0.569 115.219 115.700 0.147 0.000 2.399 54 S HA -0.111 4.367 4.470 0.015 0.000 0.231 54 S C 2.066 176.762 174.600 0.161 0.000 1.022 54 S CA 1.348 59.638 58.200 0.151 0.000 0.983 54 S CB -0.471 62.811 63.200 0.136 0.000 0.803 54 S HN 0.385 nan 8.310 nan 0.000 0.480 55 I N 0.929 121.597 120.570 0.163 0.000 2.333 55 I HA -0.065 4.114 4.170 0.015 0.000 0.246 55 I C 2.154 178.429 176.117 0.262 0.000 1.106 55 I CA 0.753 62.185 61.300 0.221 0.000 1.411 55 I CB -0.266 37.831 38.000 0.160 0.000 1.082 55 I HN 0.255 nan 8.210 nan 0.000 0.420 56 I N 0.768 121.448 120.570 0.184 0.000 2.315 56 I HA -0.206 3.973 4.170 0.015 0.000 0.248 56 I C 2.383 178.580 176.117 0.133 0.000 1.117 56 I CA 1.557 62.946 61.300 0.149 0.000 1.404 56 I CB -1.052 37.010 38.000 0.103 0.000 1.071 56 I HN 0.226 nan 8.210 nan 0.000 0.419 57 K N 0.736 121.219 120.400 0.139 0.000 2.166 57 K HA 0.057 4.386 4.320 0.015 0.000 0.201 57 K C 1.895 178.605 176.600 0.183 0.000 1.052 57 K CA 0.752 57.123 56.287 0.142 0.000 0.969 57 K CB 0.129 32.709 32.500 0.133 0.000 0.761 57 K HN 0.377 nan 8.250 nan 0.000 0.459 58 R N -1.335 119.278 120.500 0.189 0.000 2.437 58 R HA 0.144 4.493 4.340 0.015 0.000 0.257 58 R C 1.452 177.903 176.300 0.252 0.000 0.927 58 R CA -0.069 56.165 56.100 0.222 0.000 1.078 58 R CB 0.229 30.549 30.300 0.033 0.000 1.161 58 R HN 0.046 nan 8.270 nan 0.000 0.529 59 F N 0.913 120.927 119.950 0.106 0.000 2.479 59 F HA 0.195 4.731 4.527 0.014 0.000 0.280 59 F C 1.746 177.596 175.800 0.084 0.000 0.982 59 F CA 0.239 58.294 58.000 0.090 0.000 1.276 59 F CB -0.010 39.037 39.000 0.080 0.000 1.137 59 F HN -0.290 nan 8.300 nan 0.000 0.660 60 I N 2.173 122.589 120.570 -0.257 0.000 2.145 60 I HA -0.220 3.959 4.170 0.015 0.000 0.244 60 I C -0.501 175.457 176.117 -0.265 0.000 1.075 60 I CA 1.710 62.801 61.300 -0.349 0.000 1.332 60 I CB -2.819 35.158 38.000 -0.037 0.000 1.033 60 I HN 0.163 nan 8.210 nan 0.000 0.410 61 P HA -0.110 nan 4.420 nan 0.000 0.226 61 P C 1.482 178.736 177.300 -0.077 0.000 1.146 61 P CA 1.179 64.258 63.100 -0.036 0.000 0.773 61 P CB -0.128 31.610 31.700 0.064 0.000 0.772 62 R N -1.526 118.877 120.500 -0.162 0.000 2.240 62 R HA 0.039 4.388 4.340 0.015 0.000 0.203 62 R C 0.452 176.658 176.300 -0.157 0.000 1.011 62 R CA 0.260 56.276 56.100 -0.140 0.000 1.007 62 R CB -0.733 29.494 30.300 -0.122 0.000 0.911 62 R HN 0.059 nan 8.270 nan 0.000 0.468 63 N N 1.214 119.777 118.700 -0.228 0.000 2.696 63 N HA -0.161 4.588 4.740 0.015 0.000 0.256 63 N C -1.495 173.933 175.510 -0.136 0.000 1.031 63 N CA 0.767 53.713 53.050 -0.173 0.000 0.730 63 N CB -0.393 38.039 38.487 -0.092 0.000 0.894 63 N HN 0.017 nan 8.380 nan 0.000 0.544 64 K N 0.903 121.193 120.400 -0.183 0.000 2.443 64 K HA 0.378 4.707 4.320 0.015 0.000 0.251 64 K C 0.081 176.724 176.600 0.072 0.000 0.972 64 K CA -0.759 55.505 56.287 -0.038 0.000 0.833 64 K CB 1.165 33.675 32.500 0.018 0.000 1.317 64 K HN 0.187 nan 8.250 nan 0.000 0.441 65 K N 1.466 121.930 120.400 0.108 0.000 2.414 65 K HA 0.043 4.372 4.320 0.015 0.000 0.272 65 K C -1.673 175.102 176.600 0.292 0.000 0.993 65 K CA -1.314 55.060 56.287 0.145 0.000 0.964 65 K CB 0.184 32.702 32.500 0.030 0.000 0.925 65 K HN 0.118 nan 8.250 nan 0.000 0.487 66 P HA -0.191 nan 4.420 nan 0.000 0.219 66 P C 0.293 177.640 177.300 0.079 0.000 1.146 66 P CA 1.292 64.464 63.100 0.120 0.000 0.808 66 P CB 0.109 31.874 31.700 0.108 0.000 0.779 67 D N -1.069 119.350 120.400 0.032 0.000 2.340 67 D HA -0.077 4.572 4.640 0.015 0.000 0.220 67 D C 0.981 177.312 176.300 0.052 0.000 1.039 67 D CA 0.489 54.517 54.000 0.046 0.000 0.866 67 D CB -0.689 40.066 40.800 -0.074 0.000 0.913 67 D HN 0.225 nan 8.370 nan 0.000 0.523 68 E N -0.320 119.928 120.200 0.080 0.000 2.498 68 E HA 0.180 4.539 4.350 0.015 0.000 0.203 68 E C -0.328 176.329 176.600 0.095 0.000 1.013 68 E CA -0.076 56.368 56.400 0.073 0.000 0.927 68 E CB 1.641 31.381 29.700 0.066 0.000 1.012 68 E HN 0.069 nan 8.360 nan 0.000 0.482 69 V N 3.780 123.771 119.914 0.128 0.000 2.444 69 V HA 0.278 4.407 4.120 0.015 0.000 0.294 69 V C -2.383 173.749 176.094 0.064 0.000 1.022 69 V CA -2.148 60.231 62.300 0.132 0.000 0.850 69 V CB 1.890 33.890 31.823 0.295 0.000 0.992 69 V HN -0.011 nan 8.190 nan 0.000 0.426 70 P HA 0.292 nan 4.420 nan 0.000 0.279 70 P C 1.121 178.432 177.300 0.018 0.000 1.239 70 P CA -0.318 62.784 63.100 0.003 0.000 0.789 70 P CB 1.276 32.943 31.700 -0.054 0.000 0.933 71 I N 1.828 122.414 120.570 0.027 0.000 2.567 71 I HA -0.249 3.930 4.170 0.015 0.000 0.257 71 I C 2.207 178.368 176.117 0.075 0.000 1.184 71 I CA 0.912 62.240 61.300 0.046 0.000 1.451 71 I CB -0.814 37.215 38.000 0.048 0.000 1.089 71 I HN 0.262 nan 8.210 nan 0.000 0.441 72 R N 2.332 122.875 120.500 0.071 0.000 2.159 72 R HA -0.075 4.274 4.340 0.015 0.000 0.237 72 R C 1.723 178.061 176.300 0.063 0.000 1.131 72 R CA 1.618 57.776 56.100 0.098 0.000 0.982 72 R CB -0.816 29.463 30.300 -0.034 0.000 0.868 72 R HN 0.456 nan 8.270 nan 0.000 0.453 73 L N 0.660 121.902 121.223 0.031 0.000 2.592 73 L HA 0.129 4.478 4.340 0.015 0.000 0.227 73 L C 1.227 178.105 176.870 0.013 0.000 1.127 73 L CA -0.211 54.642 54.840 0.023 0.000 0.884 73 L CB 0.618 42.699 42.059 0.036 0.000 1.065 73 L HN 0.056 nan 8.230 nan 0.000 0.457 74 V N -1.459 118.488 119.914 0.055 0.000 3.090 74 V HA 0.062 4.191 4.120 0.015 0.000 0.237 74 V C 1.238 177.391 176.094 0.098 0.000 1.209 74 V CA 0.006 62.349 62.300 0.072 0.000 1.209 74 V CB 0.213 32.105 31.823 0.115 0.000 0.971 74 V HN 0.351 nan 8.190 nan 0.000 0.477 75 M N 0.890 120.552 119.600 0.103 0.000 2.243 75 M HA 0.218 4.707 4.480 0.015 0.000 0.309 75 M C 0.039 176.430 176.300 0.152 0.000 1.050 75 M CA 0.449 55.811 55.300 0.103 0.000 1.139 75 M CB 0.084 32.734 32.600 0.084 0.000 1.457 75 M HN 0.024 nan 8.290 nan 0.000 0.440 76 R N 2.976 123.503 120.500 0.045 0.000 2.442 76 R HA 0.334 4.683 4.340 0.015 0.000 0.291 76 R C -0.616 175.605 176.300 -0.132 0.000 1.069 76 R CA 0.150 56.176 56.100 -0.124 0.000 1.022 76 R CB 0.181 30.238 30.300 -0.405 0.000 0.976 76 R HN 0.772 nan 8.270 nan 0.000 0.443 77 K N 3.921 124.220 120.400 -0.167 0.000 2.543 77 K HA 0.369 4.698 4.320 0.015 0.000 0.255 77 K C -2.709 173.907 176.600 0.028 0.000 0.934 77 K CA -1.646 54.644 56.287 0.005 0.000 0.810 77 K CB 2.481 35.037 32.500 0.093 0.000 1.315 77 K HN 0.217 nan 8.250 nan 0.000 0.433 78 P HA -0.049 nan 4.420 nan 0.000 0.270 78 P C 0.108 177.456 177.300 0.080 0.000 1.223 78 P CA -0.537 62.608 63.100 0.074 0.000 0.785 78 P CB 0.442 32.177 31.700 0.058 0.000 0.923 79 I N 3.200 123.775 120.570 0.010 0.000 2.828 79 I HA -0.031 4.148 4.170 0.015 0.000 0.292 79 I C -2.043 174.049 176.117 -0.042 0.000 1.206 79 I CA -1.675 59.593 61.300 -0.053 0.000 1.420 79 I CB -0.473 37.489 38.000 -0.064 0.000 1.368 79 I HN 0.217 nan 8.210 nan 0.000 0.556 80 P HA 0.223 nan 4.420 nan 0.000 0.271 80 P C -1.237 176.058 177.300 -0.009 0.000 1.220 80 P CA -0.046 63.039 63.100 -0.025 0.000 0.768 80 P CB 0.468 32.009 31.700 -0.264 0.000 0.848 81 K N 0.923 121.295 120.400 -0.048 0.000 2.607 81 K HA 0.717 5.046 4.320 0.015 0.000 0.287 81 K C -1.475 174.703 176.600 -0.702 0.000 0.996 81 K CA -1.043 55.064 56.287 -0.299 0.000 0.876 81 K CB 1.456 33.818 32.500 -0.232 0.000 1.496 81 K HN 0.170 nan 8.250 nan 0.000 0.415 82 V N -2.385 117.129 119.914 -0.666 0.000 3.078 82 V HA 0.568 4.697 4.120 0.015 0.000 0.311 82 V C -0.807 174.840 176.094 -0.745 0.000 1.138 82 V CA -1.250 60.449 62.300 -1.001 0.000 1.007 82 V CB 1.799 33.021 31.823 -1.002 0.000 1.045 82 V HN 0.798 nan 8.190 nan 0.000 0.432 83 K N 1.187 121.048 120.400 -0.899 0.000 2.202 83 K HA 0.299 4.628 4.320 0.015 0.000 0.264 83 K C 1.380 177.861 176.600 -0.199 0.000 1.010 83 K CA 0.406 56.482 56.287 -0.352 0.000 0.940 83 K CB 1.403 33.851 32.500 -0.087 0.000 0.983 83 K HN 1.011 nan 8.250 nan 0.000 0.475 84 S N 0.311 115.952 115.700 -0.099 0.000 2.474 84 S HA -0.130 4.349 4.470 0.015 0.000 0.235 84 S C 0.933 175.541 174.600 0.014 0.000 0.997 84 S CA 1.344 59.514 58.200 -0.050 0.000 0.949 84 S CB -0.254 62.919 63.200 -0.045 0.000 0.766 84 S HN 0.718 nan 8.310 nan 0.000 0.517 85 D N -1.069 119.370 120.400 0.065 0.000 2.339 85 D HA 0.056 4.705 4.640 0.015 0.000 0.217 85 D C -0.164 176.224 176.300 0.146 0.000 1.050 85 D CA -0.494 53.553 54.000 0.079 0.000 0.856 85 D CB -0.709 40.121 40.800 0.050 0.000 0.922 85 D HN 0.336 nan 8.370 nan 0.000 0.518 86 Y N 1.585 121.859 120.300 -0.044 0.000 2.497 86 Y HA 0.199 4.750 4.550 0.002 0.000 0.334 86 Y C 0.820 176.715 175.900 -0.007 0.000 1.199 86 Y CA -0.806 57.277 58.100 -0.029 0.000 1.425 86 Y CB 0.347 38.778 38.460 -0.047 0.000 1.291 86 Y HN -0.080 nan 8.280 nan 0.000 0.562 87 D N 0.866 121.313 120.400 0.078 0.000 2.313 87 D HA 0.168 4.817 4.640 0.015 0.000 0.247 87 D C 1.107 177.471 176.300 0.108 0.000 1.094 87 D CA -0.184 53.875 54.000 0.098 0.000 0.925 87 D CB 1.142 42.025 40.800 0.139 0.000 1.188 87 D HN 0.325 nan 8.370 nan 0.000 0.430 88 V N 1.161 121.124 119.914 0.080 0.000 2.469 88 V HA -0.236 3.893 4.120 0.015 0.000 0.251 88 V C 1.859 178.011 176.094 0.098 0.000 1.064 88 V CA 1.386 63.733 62.300 0.078 0.000 1.066 88 V CB -0.802 31.052 31.823 0.051 0.000 0.667 88 V HN 0.523 nan 8.190 nan 0.000 0.461 89 K N 0.288 120.738 120.400 0.083 0.000 2.097 89 K HA -0.146 4.183 4.320 0.015 0.000 0.206 89 K C 1.983 178.634 176.600 0.085 0.000 1.049 89 K CA 1.727 58.056 56.287 0.069 0.000 0.933 89 K CB -0.365 32.159 32.500 0.039 0.000 0.717 89 K HN 0.530 nan 8.250 nan 0.000 0.442 90 D N 0.471 120.919 120.400 0.080 0.000 2.144 90 D HA -0.101 4.548 4.640 0.015 0.000 0.200 90 D C 1.970 178.431 176.300 0.268 0.000 0.978 90 D CA 0.871 54.917 54.000 0.077 0.000 0.833 90 D CB -0.039 40.653 40.800 -0.179 0.000 0.961 90 D HN -0.057 nan 8.370 nan 0.000 0.470 91 V N 1.613 121.700 119.914 0.289 0.000 2.427 91 V HA -0.202 3.927 4.120 0.015 0.000 0.248 91 V C 2.582 178.819 176.094 0.238 0.000 1.051 91 V CA 1.651 64.120 62.300 0.281 0.000 1.048 91 V CB -0.733 31.193 31.823 0.171 0.000 0.666 91 V HN 0.151 nan 8.190 nan 0.000 0.456 92 A N 0.199 123.119 122.820 0.167 0.000 1.902 92 A HA -0.130 4.198 4.320 0.015 0.000 0.217 92 A C 2.438 180.099 177.584 0.128 0.000 1.181 92 A CA 2.125 54.237 52.037 0.125 0.000 0.623 92 A CB -0.802 18.254 19.000 0.093 0.000 0.818 92 A HN 0.565 nan 8.150 nan 0.000 0.443 93 A N -1.589 121.316 122.820 0.143 0.000 1.933 93 A HA -0.109 4.220 4.320 0.015 0.000 0.218 93 A C 2.148 179.828 177.584 0.160 0.000 1.175 93 A CA 1.703 53.817 52.037 0.128 0.000 0.628 93 A CB -0.785 18.287 19.000 0.119 0.000 0.814 93 A HN 0.752 nan 8.150 nan 0.000 0.444 94 Y N 0.541 120.910 120.300 0.114 0.000 2.163 94 Y HA -0.140 4.415 4.550 0.008 0.000 0.288 94 Y C 1.947 177.902 175.900 0.091 0.000 1.136 94 Y CA 1.791 59.961 58.100 0.116 0.000 1.147 94 Y CB -0.329 38.214 38.460 0.138 0.000 0.987 94 Y HN 0.215 nan 8.280 nan 0.000 0.509 95 L N -1.011 120.244 121.223 0.055 0.000 1.994 95 L HA -0.246 4.103 4.340 0.015 0.000 0.208 95 L C 2.819 179.658 176.870 -0.052 0.000 1.071 95 L CA 1.761 56.576 54.840 -0.042 0.000 0.745 95 L CB -1.064 41.026 42.059 0.053 0.000 0.892 95 L HN 0.215 nan 8.230 nan 0.000 0.431 96 S N -0.411 115.293 115.700 0.006 0.000 2.370 96 S HA -0.278 4.201 4.470 0.015 0.000 0.226 96 S C 1.974 176.572 174.600 -0.002 0.000 1.033 96 S CA 1.804 60.016 58.200 0.020 0.000 1.011 96 S CB -0.212 63.011 63.200 0.037 0.000 0.852 96 S HN 0.455 nan 8.310 nan 0.000 0.457 97 E N 0.259 120.443 120.200 -0.027 0.000 2.153 97 E HA -0.117 4.242 4.350 0.015 0.000 0.194 97 E C 1.103 177.664 176.600 -0.064 0.000 0.988 97 E CA 1.035 57.414 56.400 -0.035 0.000 0.811 97 E CB -0.065 29.620 29.700 -0.025 0.000 0.746 97 E HN 0.514 nan 8.360 nan 0.000 0.466 98 N N -0.630 117.996 118.700 -0.123 0.000 2.236 98 N HA 0.048 4.796 4.740 0.015 0.000 0.196 98 N C 0.473 176.022 175.510 0.065 0.000 1.114 98 N CA 0.733 53.751 53.050 -0.054 0.000 0.859 98 N CB 1.328 39.721 38.487 -0.156 0.000 0.982 98 N HN 0.253 nan 8.380 nan 0.000 0.493 99 G N 1.528 110.360 108.800 0.054 0.000 2.249 99 G HA2 -0.269 3.700 3.960 0.015 0.000 0.273 99 G HA3 -0.269 3.700 3.960 0.015 0.000 0.273 99 G C -0.093 174.946 174.900 0.232 0.000 1.036 99 G CA 0.356 45.532 45.100 0.127 0.000 0.824 99 G HN 0.240 nan 8.290 nan 0.000 0.504 100 L N -1.360 119.932 121.223 0.114 0.000 2.332 100 L HA 0.698 5.047 4.340 0.015 0.000 0.269 100 L C 1.071 177.897 176.870 -0.073 0.000 1.016 100 L CA -0.669 54.199 54.840 0.047 0.000 0.809 100 L CB 1.486 43.514 42.059 -0.051 0.000 1.280 100 L HN 0.270 nan 8.230 nan 0.000 0.447 101 E N -0.000 120.061 120.200 -0.231 0.000 2.601 101 E HA 0.189 4.548 4.350 0.015 0.000 0.219 101 E C -0.221 176.306 176.600 -0.122 0.000 0.964 101 E CA -0.491 55.760 56.400 -0.248 0.000 1.050 101 E CB 0.504 29.909 29.700 -0.492 0.000 1.068 101 E HN 0.532 nan 8.360 nan 0.000 0.496 102 R N -0.600 119.847 120.500 -0.088 0.000 2.709 102 R HA 0.717 5.066 4.340 0.015 0.000 0.270 102 R C -1.318 174.955 176.300 -0.045 0.000 1.038 102 R CA -0.489 55.581 56.100 -0.050 0.000 0.872 102 R CB 0.800 31.070 30.300 -0.050 0.000 1.259 102 R HN 0.273 nan 8.270 nan 0.000 0.473 103 C N -0.796 118.480 119.300 -0.041 0.000 3.295 103 C HA 0.933 5.402 4.460 0.015 0.000 0.341 103 C C -0.173 174.745 174.990 -0.119 0.000 1.418 103 C CA -0.384 58.604 59.018 -0.051 0.000 1.240 103 C CB 1.195 28.985 27.740 0.084 0.000 1.562 103 C HN 1.190 nan 8.230 nan 0.000 0.457 104 A N 0.402 123.125 122.820 -0.163 0.000 2.271 104 A HA 0.793 5.122 4.320 0.015 0.000 0.288 104 A C -0.488 176.951 177.584 -0.243 0.000 1.094 104 A CA -0.421 51.473 52.037 -0.238 0.000 0.828 104 A CB 0.393 19.242 19.000 -0.252 0.000 1.091 104 A HN 1.644 nan 8.150 nan 0.000 0.493 105 V N 1.279 121.038 119.914 -0.259 0.000 2.540 105 V HA 0.553 4.682 4.120 0.015 0.000 0.302 105 V C -0.109 175.862 176.094 -0.206 0.000 1.035 105 V CA -0.454 61.707 62.300 -0.232 0.000 0.873 105 V CB 1.218 32.934 31.823 -0.179 0.000 0.992 105 V HN 1.022 nan 8.190 nan 0.000 0.428 106 V N 0.882 120.679 119.914 -0.196 0.000 2.815 106 V HA 0.855 4.983 4.120 0.015 0.000 0.314 106 V C -0.463 175.567 176.094 -0.107 0.000 1.064 106 V CA -0.762 61.453 62.300 -0.142 0.000 0.952 106 V CB 1.976 33.715 31.823 -0.141 0.000 1.020 106 V HN 0.860 nan 8.190 nan 0.000 0.439 107 D N 0.978 121.336 120.400 -0.070 0.000 2.506 107 D HA 0.280 4.929 4.640 0.015 0.000 0.272 107 D C 0.609 176.882 176.300 -0.044 0.000 1.214 107 D CA -0.406 53.565 54.000 -0.048 0.000 1.067 107 D CB 0.371 41.154 40.800 -0.029 0.000 1.117 107 D HN 0.479 nan 8.370 nan 0.000 0.578 108 D N -0.357 120.025 120.400 -0.030 0.000 2.116 108 D HA -0.120 4.529 4.640 0.015 0.000 0.193 108 D C -0.589 175.695 176.300 -0.026 0.000 0.998 108 D CA 1.647 55.633 54.000 -0.024 0.000 0.836 108 D CB -1.667 39.123 40.800 -0.016 0.000 0.951 108 D HN 0.416 nan 8.370 nan 0.000 0.449 109 P HA -0.019 nan 4.420 nan 0.000 0.219 109 P C 0.960 178.242 177.300 -0.030 0.000 1.146 109 P CA 2.168 65.254 63.100 -0.024 0.000 0.808 109 P CB 0.073 31.761 31.700 -0.020 0.000 0.779 110 G N -1.405 107.372 108.800 -0.039 0.000 2.192 110 G HA2 -0.181 3.787 3.960 0.015 0.000 0.193 110 G HA3 -0.181 3.787 3.960 0.015 0.000 0.193 110 G C 0.130 174.999 174.900 -0.053 0.000 0.999 110 G CA -0.212 44.859 45.100 -0.049 0.000 0.659 110 G HN 0.538 nan 8.290 nan 0.000 0.503 111 R N 0.231 120.706 120.500 -0.041 0.000 2.500 111 R HA 0.690 5.039 4.340 0.015 0.000 0.275 111 R C -0.038 176.237 176.300 -0.043 0.000 1.051 111 R CA -0.722 55.358 56.100 -0.033 0.000 1.088 111 R CB 1.554 31.848 30.300 -0.010 0.000 1.063 111 R HN 0.066 nan 8.270 nan 0.000 0.511 112 V N 3.236 123.122 119.914 -0.045 0.000 2.479 112 V HA -0.026 4.103 4.120 0.015 0.000 0.281 112 V C 1.269 177.352 176.094 -0.018 0.000 1.031 112 V CA 0.033 62.268 62.300 -0.109 0.000 1.038 112 V CB 1.202 32.909 31.823 -0.193 0.000 0.981 112 V HN 0.810 nan 8.190 nan 0.000 0.478 113 V N 2.038 121.916 119.914 -0.059 0.000 3.643 113 V HA 0.776 4.905 4.120 0.015 0.000 0.280 113 V C 0.674 176.839 176.094 0.118 0.000 1.351 113 V CA 0.757 63.110 62.300 0.088 0.000 1.073 113 V CB -0.074 31.770 31.823 0.034 0.000 0.863 113 V HN 1.001 nan 8.190 nan 0.000 0.436 114 G N -0.277 108.367 108.800 -0.259 0.000 2.342 114 G HA2 0.578 4.546 3.960 0.015 0.000 0.297 114 G HA3 0.578 4.546 3.960 0.015 0.000 0.297 114 G C -1.930 172.687 174.900 -0.471 0.000 1.313 114 G CA -0.675 44.242 45.100 -0.304 0.000 0.830 114 G HN 0.163 nan 8.290 nan 0.000 0.506 115 I N -0.096 120.306 120.570 -0.280 0.000 2.608 115 I HA 0.617 4.796 4.170 0.015 0.000 0.295 115 I C -0.714 175.344 176.117 -0.097 0.000 1.049 115 I CA -1.268 59.903 61.300 -0.215 0.000 1.063 115 I CB 2.284 40.179 38.000 -0.174 0.000 1.248 115 I HN 0.388 nan 8.210 nan 0.000 0.424 116 V N 5.466 125.332 119.914 -0.081 0.000 2.487 116 V HA 0.641 4.770 4.120 0.015 0.000 0.298 116 V C -0.076 176.008 176.094 -0.016 0.000 1.028 116 V CA -0.008 62.272 62.300 -0.034 0.000 0.860 116 V CB 2.091 33.895 31.823 -0.031 0.000 0.991 116 V HN 0.922 nan 8.190 nan 0.000 0.427 117 T N 3.529 118.086 114.554 0.004 0.000 2.949 117 T HA 0.408 4.767 4.350 0.015 0.000 0.287 117 T C 0.853 175.564 174.700 0.018 0.000 1.034 117 T CA -0.247 61.855 62.100 0.004 0.000 1.018 117 T CB 1.506 70.381 68.868 0.011 0.000 1.135 117 T HN 0.624 nan 8.240 nan 0.000 0.532 118 L N 1.112 122.337 121.223 0.003 0.000 2.079 118 L HA 0.021 4.370 4.340 0.015 0.000 0.210 118 L C 2.460 179.347 176.870 0.028 0.000 1.081 118 L CA 2.189 57.036 54.840 0.012 0.000 0.752 118 L CB -1.550 40.500 42.059 -0.014 0.000 0.896 118 L HN 0.949 nan 8.230 nan 0.000 0.433 119 T N -0.414 114.156 114.554 0.025 0.000 2.788 119 T HA -0.151 4.207 4.350 0.015 0.000 0.268 119 T C 1.465 176.195 174.700 0.051 0.000 1.044 119 T CA 1.483 63.602 62.100 0.032 0.000 1.139 119 T CB -0.339 68.547 68.868 0.032 0.000 0.867 119 T HN 0.415 nan 8.240 nan 0.000 0.454 120 D N 1.238 121.676 120.400 0.065 0.000 2.097 120 D HA -0.015 4.634 4.640 0.015 0.000 0.195 120 D C 2.112 178.514 176.300 0.170 0.000 0.989 120 D CA 0.868 54.931 54.000 0.103 0.000 0.827 120 D CB -0.379 40.468 40.800 0.079 0.000 0.966 120 D HN 0.328 nan 8.370 nan 0.000 0.456 121 L N 1.126 122.430 121.223 0.136 0.000 2.156 121 L HA -0.111 4.238 4.340 0.015 0.000 0.208 121 L C 2.465 179.428 176.870 0.155 0.000 1.095 121 L CA 0.945 55.891 54.840 0.177 0.000 0.770 121 L CB -0.569 41.558 42.059 0.113 0.000 0.914 121 L HN 0.028 nan 8.230 nan 0.000 0.439 122 S N 0.192 115.938 115.700 0.076 0.000 2.440 122 S HA -0.222 4.257 4.470 0.015 0.000 0.240 122 S C 1.936 176.511 174.600 -0.042 0.000 1.014 122 S CA 0.995 59.209 58.200 0.022 0.000 0.980 122 S CB -0.442 62.762 63.200 0.006 0.000 0.775 122 S HN 0.466 nan 8.310 nan 0.000 0.499 123 R N -0.731 119.704 120.500 -0.108 0.000 2.299 123 R HA 0.152 4.500 4.340 0.015 0.000 0.197 123 R C 0.587 176.485 176.300 -0.669 0.000 0.971 123 R CA 0.814 56.668 56.100 -0.409 0.000 1.030 123 R CB -0.102 29.842 30.300 -0.593 0.000 0.932 123 R HN 0.630 nan 8.270 nan 0.000 0.477 124 Y N -0.852 119.451 120.300 0.006 0.000 2.499 124 Y HA 0.287 4.847 4.550 0.016 0.000 0.253 124 Y C 0.600 176.504 175.900 0.006 0.000 1.105 124 Y CA -0.415 57.689 58.100 0.006 0.000 1.240 124 Y CB 0.698 39.166 38.460 0.013 0.000 1.289 124 Y HN -0.169 nan 8.280 nan 0.000 0.534 125 L N 0.672 121.967 121.223 0.119 0.000 2.399 125 L HA 0.401 4.750 4.340 0.015 0.000 0.265 125 L C 0.729 177.620 176.870 0.035 0.000 1.089 125 L CA -0.963 53.923 54.840 0.077 0.000 0.802 125 L CB 1.203 43.305 42.059 0.073 0.000 1.180 125 L HN 0.092 nan 8.230 nan 0.000 0.454 126 S N 0.512 116.227 115.700 0.026 0.000 2.600 126 S HA 0.133 4.612 4.470 0.015 0.000 0.265 126 S C 0.907 175.514 174.600 0.011 0.000 1.325 126 S CA -0.464 57.743 58.200 0.011 0.000 1.002 126 S CB 1.137 64.341 63.200 0.007 0.000 0.921 126 S HN 0.707 nan 8.310 nan 0.000 0.554 127 R N 0.844 121.347 120.500 0.005 0.000 2.096 127 R HA -0.084 4.265 4.340 0.015 0.000 0.235 127 R C 2.302 178.609 176.300 0.011 0.000 1.127 127 R CA 1.467 57.570 56.100 0.006 0.000 0.968 127 R CB -1.051 29.250 30.300 0.002 0.000 0.861 127 R HN 0.843 nan 8.270 nan 0.000 0.440 128 A N -0.269 122.557 122.820 0.010 0.000 1.933 128 A HA -0.163 4.166 4.320 0.015 0.000 0.218 128 A C 2.173 179.769 177.584 0.019 0.000 1.175 128 A CA 1.853 53.898 52.037 0.013 0.000 0.628 128 A CB -0.778 18.228 19.000 0.010 0.000 0.814 128 A HN 0.461 nan 8.150 nan 0.000 0.444 129 S N -0.546 115.167 115.700 0.022 0.000 2.383 129 S HA -0.079 4.400 4.470 0.015 0.000 0.227 129 S C 1.900 176.520 174.600 0.033 0.000 1.026 129 S CA 1.243 59.461 58.200 0.030 0.000 0.981 129 S CB -0.504 62.717 63.200 0.035 0.000 0.818 129 S HN 0.490 nan 8.310 nan 0.000 0.472 130 I N 0.991 121.579 120.570 0.029 0.000 2.179 130 I HA -0.156 4.023 4.170 0.015 0.000 0.242 130 I C 2.547 178.681 176.117 0.028 0.000 1.088 130 I CA 1.464 62.781 61.300 0.029 0.000 1.357 130 I CB -0.825 37.188 38.000 0.021 0.000 1.051 130 I HN 0.310 nan 8.210 nan 0.000 0.409 131 T N -0.245 114.324 114.554 0.025 0.000 2.746 131 T HA -0.242 4.117 4.350 0.015 0.000 0.267 131 T C 1.530 176.248 174.700 0.032 0.000 1.039 131 T CA 1.934 64.049 62.100 0.026 0.000 1.142 131 T CB -0.390 68.490 68.868 0.020 0.000 0.866 131 T HN 0.403 nan 8.240 nan 0.000 0.444 132 D N 0.795 121.214 120.400 0.031 0.000 2.104 132 D HA -0.076 4.573 4.640 0.015 0.000 0.194 132 D C 1.974 178.300 176.300 0.044 0.000 0.994 132 D CA 1.000 55.020 54.000 0.034 0.000 0.830 132 D CB -0.301 40.519 40.800 0.033 0.000 0.959 132 D HN 0.367 nan 8.370 nan 0.000 0.452 133 I N -0.006 120.591 120.570 0.045 0.000 2.226 133 I HA -0.244 3.935 4.170 0.015 0.000 0.245 133 I C 2.376 178.537 176.117 0.072 0.000 1.100 133 I CA 0.679 62.011 61.300 0.052 0.000 1.374 133 I CB -0.242 37.782 38.000 0.040 0.000 1.057 133 I HN 0.160 nan 8.210 nan 0.000 0.413 134 L N 0.114 121.375 121.223 0.064 0.000 2.046 134 L HA -0.230 4.119 4.340 0.015 0.000 0.208 134 L C 2.548 179.474 176.870 0.094 0.000 1.077 134 L CA 1.362 56.253 54.840 0.084 0.000 0.747 134 L CB -0.491 41.603 42.059 0.057 0.000 0.896 134 L HN 0.274 nan 8.230 nan 0.000 0.432 135 L N -1.103 120.158 121.223 0.063 0.000 2.046 135 L HA -0.188 4.161 4.340 0.015 0.000 0.208 135 L C 2.703 179.605 176.870 0.053 0.000 1.077 135 L CA 1.132 56.001 54.840 0.049 0.000 0.747 135 L CB -0.443 41.637 42.059 0.035 0.000 0.896 135 L HN 0.189 nan 8.230 nan 0.000 0.432 136 S N -1.480 114.258 115.700 0.064 0.000 2.383 136 S HA -0.233 4.246 4.470 0.015 0.000 0.227 136 S C 1.911 176.565 174.600 0.091 0.000 1.026 136 S CA 1.188 59.426 58.200 0.063 0.000 0.981 136 S CB -0.378 62.857 63.200 0.058 0.000 0.818 136 S HN 0.498 nan 8.310 nan 0.000 0.472 137 H N 1.538 120.621 119.070 0.021 0.000 2.423 137 H HA 0.113 4.677 4.556 0.014 0.000 0.297 137 H C 2.198 177.544 175.328 0.031 0.000 1.075 137 H CA 1.684 57.748 56.048 0.027 0.000 1.342 137 H CB -0.030 29.746 29.762 0.023 0.000 1.395 137 H HN 0.235 nan 8.280 nan 0.000 0.530 138 R N -0.460 120.016 120.500 -0.041 0.000 2.080 138 R HA -0.064 4.285 4.340 0.015 0.000 0.222 138 R C 2.038 178.299 176.300 -0.064 0.000 1.107 138 R CA 1.631 57.676 56.100 -0.092 0.000 0.980 138 R CB -0.105 30.186 30.300 -0.016 0.000 0.879 138 R HN 0.535 nan 8.270 nan 0.000 0.439 139 T N -1.764 112.777 114.554 -0.021 0.000 3.014 139 T HA 0.133 4.492 4.350 0.015 0.000 0.263 139 T C 0.652 175.350 174.700 -0.003 0.000 1.078 139 T CA 0.353 62.448 62.100 -0.008 0.000 1.135 139 T CB 0.199 69.071 68.868 0.006 0.000 0.895 139 T HN 0.055 nan 8.240 nan 0.000 0.480 140 K N 0.874 121.275 120.400 0.003 0.000 2.281 140 K HA 0.624 4.953 4.320 0.015 0.000 0.242 140 K C -1.639 174.979 176.600 0.030 0.000 0.971 140 K CA -0.792 55.507 56.287 0.021 0.000 0.834 140 K CB 1.835 34.354 32.500 0.032 0.000 1.181 140 K HN 0.074 nan 8.250 nan 0.000 0.435 141 D N 0.232 120.668 120.400 0.061 0.000 2.619 141 D HA 0.137 4.786 4.640 0.015 0.000 0.241 141 D C -1.421 174.977 176.300 0.164 0.000 1.087 141 D CA -0.600 53.467 54.000 0.112 0.000 0.851 141 D CB 0.823 41.688 40.800 0.108 0.000 1.474 141 D HN 0.293 nan 8.370 nan 0.000 0.478 142 Y N 2.396 122.745 120.300 0.082 0.000 2.811 142 Y HA 0.066 4.623 4.550 0.012 0.000 0.334 142 Y C -0.095 175.884 175.900 0.131 0.000 1.247 142 Y CA 0.470 58.604 58.100 0.058 0.000 1.526 142 Y CB 0.504 38.977 38.460 0.022 0.000 1.284 142 Y HN 0.267 nan 8.280 nan 0.000 0.586 143 Q N 5.554 125.078 119.800 -0.461 0.000 2.314 143 Q HA 0.097 4.446 4.340 0.015 0.000 0.257 143 Q C -0.966 174.788 176.000 -0.411 0.000 0.975 143 Q CA -0.347 55.287 55.803 -0.282 0.000 0.933 143 Q CB 0.350 28.946 28.738 -0.237 0.000 1.195 143 Q HN 0.665 nan 8.270 nan 0.000 0.426 144 H N 2.217 121.172 119.070 -0.190 0.000 3.109 144 H HA 0.190 4.756 4.556 0.017 0.000 0.266 144 H C 0.025 175.313 175.328 -0.067 0.000 1.334 144 H CA -0.112 55.883 56.048 -0.089 0.000 1.456 144 H CB -0.301 29.450 29.762 -0.019 0.000 1.587 144 H HN 0.359 nan 8.280 nan 0.000 0.500 145 L N 1.841 123.037 121.223 -0.046 0.000 2.490 145 L HA -0.058 4.291 4.340 0.015 0.000 0.274 145 L C 0.680 177.546 176.870 -0.005 0.000 1.201 145 L CA -0.187 54.636 54.840 -0.028 0.000 0.869 145 L CB 0.384 42.409 42.059 -0.058 0.000 1.123 145 L HN 0.646 nan 8.230 nan 0.000 0.484 146 C N 6.579 125.873 119.300 -0.010 0.000 2.634 146 C HA 0.130 4.599 4.460 0.015 0.000 0.418 146 C C -0.329 174.563 174.990 -0.164 0.000 1.373 146 C CA -1.192 57.784 59.018 -0.070 0.000 1.756 146 C CB 0.076 27.800 27.740 -0.026 0.000 2.589 146 C HN 0.685 nan 8.230 nan 0.000 0.602 147 P HA -0.050 nan 4.420 nan 0.000 0.227 147 P C 1.123 178.266 177.300 -0.260 0.000 1.161 147 P CA 1.180 64.117 63.100 -0.272 0.000 0.788 147 P CB 0.100 31.618 31.700 -0.303 0.000 0.822 148 K N 0.582 120.771 120.400 -0.351 0.000 2.044 148 K HA -0.053 4.276 4.320 0.015 0.000 0.204 148 K C 2.081 178.638 176.600 -0.072 0.000 1.045 148 K CA 1.696 57.880 56.287 -0.171 0.000 0.951 148 K CB -0.335 32.102 32.500 -0.105 0.000 0.738 148 K HN 0.204 nan 8.250 nan 0.000 0.443 149 C N -1.125 118.143 119.300 -0.054 0.000 2.780 149 C HA 0.489 4.958 4.460 0.015 0.000 0.267 149 C C 1.684 176.660 174.990 -0.023 0.000 1.266 149 C CA -0.034 58.973 59.018 -0.018 0.000 1.709 149 C CB -0.492 27.252 27.740 0.007 0.000 1.975 149 C HN 0.715 nan 8.230 nan 0.000 0.582 150 G N 1.171 109.946 108.800 -0.042 0.000 2.228 150 G HA2 -0.336 3.633 3.960 0.015 0.000 0.270 150 G HA3 -0.336 3.633 3.960 0.015 0.000 0.270 150 G C 0.843 175.732 174.900 -0.019 0.000 0.976 150 G CA 1.610 46.691 45.100 -0.033 0.000 0.636 150 G HN 1.511 nan 8.290 nan 0.000 0.542 151 V N -2.507 117.401 119.914 -0.010 0.000 3.484 151 V HA 0.654 4.783 4.120 0.015 0.000 0.252 151 V C 1.626 177.723 176.094 0.004 0.000 1.282 151 V CA 1.086 63.384 62.300 -0.003 0.000 1.104 151 V CB -0.312 31.512 31.823 0.003 0.000 0.868 151 V HN 1.064 nan 8.190 nan 0.000 0.457 152 G N 1.273 110.081 108.800 0.013 0.000 2.599 152 G HA2 0.509 4.478 3.960 0.015 0.000 0.264 152 G HA3 0.509 4.478 3.960 0.015 0.000 0.264 152 G C -0.421 174.499 174.900 0.034 0.000 1.200 152 G CA 0.350 45.467 45.100 0.029 0.000 0.896 152 G HN 1.093 nan 8.290 nan 0.000 0.536 153 V N -1.090 118.854 119.914 0.050 0.000 2.555 153 V HA 0.598 4.727 4.120 0.015 0.000 0.302 153 V C 0.110 176.272 176.094 0.113 0.000 1.038 153 V CA -1.249 61.091 62.300 0.067 0.000 0.887 153 V CB 1.527 33.380 31.823 0.050 0.000 0.991 153 V HN 0.594 nan 8.190 nan 0.000 0.434 154 L N 3.990 125.307 121.223 0.158 0.000 2.433 154 L HA 0.434 4.783 4.340 0.015 0.000 0.275 154 L C 0.320 177.351 176.870 0.268 0.000 1.128 154 L CA 0.200 55.176 54.840 0.227 0.000 0.875 154 L CB 0.101 42.312 42.059 0.253 0.000 1.171 154 L HN 0.689 nan 8.230 nan 0.000 0.463 155 E N 4.513 124.828 120.200 0.191 0.000 2.207 155 E HA 0.434 4.793 4.350 0.015 0.000 0.270 155 E C -2.409 174.111 176.600 -0.133 0.000 0.927 155 E CA -2.315 54.142 56.400 0.095 0.000 0.799 155 E CB 1.640 31.365 29.700 0.040 0.000 1.172 155 E HN 0.238 nan 8.360 nan 0.000 0.404 156 P HA 0.077 nan 4.420 nan 0.000 0.271 156 P C -0.640 176.230 177.300 -0.717 0.000 1.216 156 P CA -0.168 62.312 63.100 -1.033 0.000 0.776 156 P CB 0.606 31.678 31.700 -1.046 0.000 0.881 157 V N 4.859 124.327 119.914 -0.744 0.000 2.378 157 V HA 0.309 4.438 4.120 0.015 0.000 0.288 157 V C -0.534 175.261 176.094 -0.498 0.000 1.016 157 V CA -0.421 61.625 62.300 -0.424 0.000 0.840 157 V CB 0.229 31.903 31.823 -0.247 0.000 0.994 157 V HN 0.415 nan 8.190 nan 0.000 0.431 158 Y N 3.465 123.680 120.300 -0.142 0.000 2.419 158 Y HA 0.442 5.001 4.550 0.015 0.000 0.328 158 Y C 0.931 176.780 175.900 -0.085 0.000 1.162 158 Y CA -0.608 57.422 58.100 -0.117 0.000 1.174 158 Y CB 1.118 39.516 38.460 -0.104 0.000 1.228 158 Y HN 0.748 nan 8.280 nan 0.000 0.473 159 N N -0.360 118.396 118.700 0.095 0.000 2.604 159 N HA 0.162 4.911 4.740 0.015 0.000 0.297 159 N C 0.496 176.028 175.510 0.036 0.000 1.266 159 N CA -0.551 52.520 53.050 0.035 0.000 0.961 159 N CB 0.889 39.379 38.487 0.004 0.000 1.166 159 N HN 0.805 nan 8.380 nan 0.000 0.601 160 E N 0.057 120.262 120.200 0.009 0.000 2.267 160 E HA -0.221 4.138 4.350 0.015 0.000 0.197 160 E C 0.923 177.517 176.600 -0.010 0.000 0.998 160 E CA 1.187 57.584 56.400 -0.004 0.000 0.830 160 E CB -0.242 29.452 29.700 -0.009 0.000 0.751 160 E HN 0.539 nan 8.360 nan 0.000 0.491 161 K N -0.112 120.286 120.400 -0.003 0.000 2.426 161 K HA 0.114 4.443 4.320 0.015 0.000 0.193 161 K C 0.970 177.565 176.600 -0.009 0.000 1.028 161 K CA 0.427 56.708 56.287 -0.010 0.000 1.047 161 K CB 0.527 33.021 32.500 -0.010 0.000 0.821 161 K HN 0.343 nan 8.250 nan 0.000 0.513 162 G N 2.117 110.926 108.800 0.014 0.000 2.132 162 G HA2 -0.259 3.710 3.960 0.015 0.000 0.234 162 G HA3 -0.259 3.710 3.960 0.015 0.000 0.234 162 G C -0.527 174.483 174.900 0.183 0.000 0.989 162 G CA -0.151 44.957 45.100 0.013 0.000 0.676 162 G HN 0.373 nan 8.290 nan 0.000 0.522 163 E N -0.362 119.919 120.200 0.135 0.000 2.301 163 E HA 0.524 4.883 4.350 0.015 0.000 0.275 163 E C 0.043 176.652 176.600 0.016 0.000 1.030 163 E CA -0.964 55.480 56.400 0.073 0.000 0.852 163 E CB 1.206 30.905 29.700 -0.002 0.000 1.060 163 E HN 0.160 nan 8.360 nan 0.000 0.401 164 I N 3.686 124.184 120.570 -0.120 0.000 2.471 164 I HA -0.057 4.122 4.170 0.015 0.000 0.286 164 I C 1.233 177.212 176.117 -0.230 0.000 1.079 164 I CA 0.337 61.411 61.300 -0.376 0.000 1.398 164 I CB 0.417 38.165 38.000 -0.421 0.000 1.403 164 I HN 0.397 nan 8.210 nan 0.000 0.530 165 K N 5.309 125.559 120.400 -0.249 0.000 2.190 165 K HA 0.307 4.636 4.320 0.015 0.000 0.202 165 K C 0.221 176.743 176.600 -0.130 0.000 1.045 165 K CA 0.858 57.058 56.287 -0.144 0.000 0.976 165 K CB 0.146 32.575 32.500 -0.119 0.000 0.849 165 K HN 0.544 nan 8.250 nan 0.000 0.468 166 V N -2.735 117.059 119.914 -0.200 0.000 3.232 166 V HA 0.556 4.685 4.120 0.015 0.000 0.303 166 V C -1.483 174.474 176.094 -0.228 0.000 1.311 166 V CA -1.284 60.948 62.300 -0.113 0.000 1.061 166 V CB 1.832 33.603 31.823 -0.087 0.000 1.085 166 V HN -0.071 nan 8.190 nan 0.000 0.447 167 F N 1.293 121.173 119.950 -0.117 0.000 2.426 167 F HA 0.816 5.352 4.527 0.016 0.000 0.348 167 F C 0.318 176.084 175.800 -0.056 0.000 1.124 167 F CA -0.304 57.640 58.000 -0.094 0.000 1.008 167 F CB 1.792 40.754 39.000 -0.064 0.000 1.139 167 F HN 0.650 nan 8.300 nan 0.000 0.452 168 R N 2.909 123.452 120.500 0.072 0.000 2.637 168 R HA 0.534 4.883 4.340 0.015 0.000 0.291 168 R C -0.895 175.476 176.300 0.117 0.000 0.963 168 R CA -0.672 55.466 56.100 0.063 0.000 0.901 168 R CB 1.434 31.730 30.300 -0.008 0.000 1.160 168 R HN 0.846 nan 8.270 nan 0.000 0.457 169 C N 3.006 122.401 119.300 0.159 0.000 2.657 169 C HA 0.042 4.511 4.460 0.015 0.000 0.420 169 C C 1.978 177.022 174.990 0.091 0.000 1.323 169 C CA 0.372 59.480 59.018 0.151 0.000 1.894 169 C CB 0.044 27.890 27.740 0.177 0.000 2.681 169 C HN 0.979 nan 8.230 nan 0.000 0.613 170 S N 3.489 119.235 115.700 0.076 0.000 2.489 170 S HA -0.071 4.407 4.470 0.015 0.000 0.228 170 S C 0.678 175.304 174.600 0.044 0.000 0.995 170 S CA 0.254 58.485 58.200 0.052 0.000 0.934 170 S CB -0.479 62.750 63.200 0.048 0.000 0.771 170 S HN 0.882 nan 8.310 nan 0.000 0.522 171 N N 3.495 122.224 118.700 0.049 0.000 2.438 171 N HA 0.196 4.945 4.740 0.015 0.000 0.267 171 N C -2.031 173.502 175.510 0.038 0.000 1.222 171 N CA -1.730 51.344 53.050 0.040 0.000 0.930 171 N CB 1.228 39.740 38.487 0.041 0.000 1.083 171 N HN 0.034 nan 8.380 nan 0.000 0.476 172 P HA -0.035 nan 4.420 nan 0.000 0.218 172 P C 0.505 177.821 177.300 0.027 0.000 1.149 172 P CA 0.989 64.104 63.100 0.025 0.000 0.817 172 P CB 0.217 31.928 31.700 0.019 0.000 0.785 173 A N -2.164 120.672 122.820 0.027 0.000 2.206 173 A HA 0.009 4.338 4.320 0.015 0.000 0.211 173 A C 1.069 178.674 177.584 0.035 0.000 1.158 173 A CA 0.348 52.401 52.037 0.027 0.000 0.761 173 A CB -1.046 17.967 19.000 0.023 0.000 0.801 173 A HN 0.322 nan 8.150 nan 0.000 0.473 174 C N 0.403 119.730 119.300 0.045 0.000 2.529 174 C HA 0.604 5.073 4.460 0.015 0.000 0.329 174 C C 0.058 175.093 174.990 0.075 0.000 1.194 174 C CA -0.151 58.906 59.018 0.065 0.000 1.779 174 C CB 1.449 29.235 27.740 0.076 0.000 2.322 174 C HN 0.589 nan 8.230 nan 0.000 0.500 175 D N 1.513 121.968 120.400 0.092 0.000 2.535 175 D HA 0.068 4.717 4.640 0.015 0.000 0.229 175 D C -0.267 176.089 176.300 0.093 0.000 1.238 175 D CA -0.160 53.884 54.000 0.073 0.000 0.824 175 D CB -0.472 40.356 40.800 0.048 0.000 1.045 175 D HN 0.614 nan 8.370 nan 0.000 0.500 176 Y N 2.657 122.972 120.300 0.025 0.000 2.346 176 Y HA 0.314 4.877 4.550 0.022 0.000 0.330 176 Y C 0.225 176.147 175.900 0.036 0.000 1.178 176 Y CA 0.071 58.190 58.100 0.031 0.000 1.331 176 Y CB 0.650 39.133 38.460 0.037 0.000 1.253 176 Y HN 0.144 nan 8.280 nan 0.000 0.529 177 E N 3.779 123.515 120.200 -0.774 0.000 2.388 177 E HA 0.475 4.834 4.350 0.015 0.000 0.280 177 E C -1.972 174.247 176.600 -0.634 0.000 1.019 177 E CA -1.083 55.038 56.400 -0.465 0.000 0.806 177 E CB 2.036 31.619 29.700 -0.195 0.000 1.246 177 E HN 0.688 nan 8.360 nan 0.000 0.443 178 E N 0.000 120.043 120.200 -0.261 0.000 2.725 178 E HA 0.000 4.359 4.350 0.015 0.000 0.291 178 E CA 0.000 56.313 56.400 -0.145 0.000 0.976 178 E CB 0.000 29.681 29.700 -0.032 0.000 0.812 178 E HN 0.000 nan 8.360 nan 0.000 0.440