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 1ffc_1_A DATA FIRST_RESID 17 DATA SEQUENCE RTTRDDLING NSAScRDVIF IYARGSTETG NLGTLGPSIA SNLESAFGKD DATA SEQUENCE GVWIQGVGGA YRATLGDLAL PRGTSSAAIR EMLGLFQQAN TKcPDATLIA DATA SEQUENCE GGYSQGAALA AASIEDLDSA IRDKIAGTVL FGYTKNLQNR GRIPNYPADR DATA SEQUENCE TKVFcNTGDL VcTGSLIVAA PHLAYGPDAR GPAPEFLIEK VRAVRGS 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 17 R HA 0.000 nan 4.340 nan 0.000 0.208 17 R C 0.000 176.301 176.300 0.002 0.000 0.893 17 R CA 0.000 56.098 56.100 -0.003 0.000 0.921 17 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 18 T N -4.642 109.916 114.554 0.006 0.000 3.148 18 T HA 0.045 nan 4.350 nan 0.000 0.253 18 T C -0.673 174.043 174.700 0.028 0.000 1.134 18 T CA 0.590 62.700 62.100 0.018 0.000 1.051 18 T CB 0.044 68.923 68.868 0.018 0.000 0.959 18 T HN 0.072 8.314 8.240 0.003 0.000 0.525 19 T N 4.722 119.288 114.554 0.018 0.000 2.809 19 T HA 0.165 nan 4.350 nan 0.000 0.284 19 T C -1.722 172.986 174.700 0.013 0.000 0.992 19 T CA -0.045 62.066 62.100 0.017 0.000 0.957 19 T CB 1.428 70.299 68.868 0.005 0.000 0.942 19 T HN -0.355 7.842 8.240 0.011 0.050 0.439 20 R N 4.771 125.283 120.500 0.020 0.000 2.514 20 R HA 0.291 nan 4.340 nan 0.000 0.296 20 R C -1.924 174.370 176.300 -0.009 0.000 1.012 20 R CA -1.394 54.713 56.100 0.011 0.000 0.897 20 R CB 3.182 33.509 30.300 0.045 0.000 1.184 20 R HN 0.288 8.576 8.270 0.029 0.000 0.440 21 D N 5.535 125.905 120.400 -0.050 0.000 2.957 21 D HA 0.245 nan 4.640 nan 0.000 0.352 21 D C -0.123 176.075 176.300 -0.170 0.000 1.352 21 D CA -0.200 53.749 54.000 -0.085 0.000 0.831 21 D CB 1.216 41.969 40.800 -0.079 0.000 1.147 21 D HN 0.481 8.818 8.370 -0.056 0.000 0.467 22 D N 1.675 121.964 120.400 -0.186 0.000 2.149 22 D HA -0.279 nan 4.640 nan 0.000 0.198 22 D C 1.782 177.634 176.300 -0.746 0.000 0.990 22 D CA 3.747 57.492 54.000 -0.427 0.000 0.839 22 D CB -0.240 40.391 40.800 -0.281 0.000 0.948 22 D HN 0.086 8.400 8.370 -0.092 0.000 0.460 23 L N -1.728 119.280 121.223 -0.357 0.000 2.044 23 L HA -0.224 nan 4.340 nan 0.000 0.205 23 L C 1.245 177.945 176.870 -0.283 0.000 1.075 23 L CA 3.414 58.101 54.840 -0.256 0.000 0.747 23 L CB -0.157 41.925 42.059 0.038 0.000 0.903 23 L HN -0.298 7.833 8.230 -0.166 0.000 0.435 24 I N -2.324 118.126 120.570 -0.199 0.000 2.226 24 I HA -0.491 nan 4.170 nan 0.000 0.245 24 I C 1.728 177.733 176.117 -0.188 0.000 1.100 24 I CA 3.259 64.471 61.300 -0.147 0.000 1.374 24 I CB -0.250 37.688 38.000 -0.102 0.000 1.057 24 I HN -0.372 7.736 8.210 -0.169 0.000 0.413 25 N N -1.885 116.658 118.700 -0.261 0.000 2.446 25 N HA -0.031 nan 4.740 nan 0.000 0.179 25 N C 0.674 175.989 175.510 -0.326 0.000 1.054 25 N CA 0.615 53.519 53.050 -0.245 0.000 0.905 25 N CB 0.202 38.558 38.487 -0.218 0.000 0.973 25 N HN -0.176 8.031 8.380 -0.289 0.000 0.448 26 G N -0.464 107.968 108.800 -0.613 0.000 2.491 26 G HA2 -0.064 nan 3.960 nan 0.000 0.242 26 G HA3 -0.064 nan 3.960 nan 0.000 0.242 26 G C -2.120 172.677 174.900 -0.172 0.000 1.266 26 G CA -0.423 44.228 45.100 -0.748 0.000 0.844 26 G HN -0.577 7.125 8.290 -0.721 0.155 0.571 27 N N 1.526 120.291 118.700 0.108 0.000 2.444 27 N HA 0.100 nan 4.740 nan 0.000 0.271 27 N C 1.317 177.005 175.510 0.297 0.000 1.069 27 N CA 0.386 53.539 53.050 0.171 0.000 0.965 27 N CB 1.189 39.755 38.487 0.132 0.000 1.092 27 N HN 0.181 8.665 8.380 0.173 0.000 0.476 28 S N 6.985 122.807 115.700 0.203 0.000 2.442 28 S HA -0.230 nan 4.470 nan 0.000 0.236 28 S C 1.064 175.732 174.600 0.113 0.000 1.007 28 S CA 3.174 61.480 58.200 0.176 0.000 0.965 28 S CB -0.133 63.134 63.200 0.113 0.000 0.773 28 S HN 0.792 9.186 8.310 0.140 0.000 0.504 29 A N 1.272 124.151 122.820 0.099 0.000 2.119 29 A HA 0.015 nan 4.320 nan 0.000 0.217 29 A C 0.050 177.670 177.584 0.059 0.000 1.153 29 A CA 1.158 53.233 52.037 0.063 0.000 0.692 29 A CB -0.151 18.881 19.000 0.054 0.000 0.799 29 A HN 0.020 8.190 8.150 0.109 0.045 0.458 30 S N -3.008 112.750 115.700 0.096 0.000 2.399 30 S HA 0.197 nan 4.470 nan 0.000 0.198 30 S C -0.523 174.101 174.600 0.039 0.000 1.294 30 S CA -1.292 56.951 58.200 0.072 0.000 1.237 30 S CB 0.456 63.717 63.200 0.101 0.000 1.286 30 S HN -0.504 7.742 8.310 0.155 0.157 0.404 31 c N 1.459 120.005 118.600 -0.091 0.000 2.657 31 c HA -0.058 nan 4.570 nan 0.000 0.420 31 c C 0.956 174.652 174.090 -0.656 0.000 1.323 31 c CA 1.699 57.756 56.329 -0.454 0.000 1.894 31 c CB 0.057 42.391 42.510 -0.295 0.000 2.681 31 c HN 0.160 8.365 8.230 -0.041 0.000 0.613 32 R N 3.444 123.165 120.500 -1.298 0.000 2.615 32 R HA 0.056 nan 4.340 nan 0.000 0.270 32 R C -0.433 175.535 176.300 -0.553 0.000 1.081 32 R CA -0.377 55.187 56.100 -0.893 0.000 1.154 32 R CB 0.356 29.931 30.300 -1.208 0.000 1.063 32 R HN 0.326 7.160 8.270 -2.393 0.000 0.519 33 D N -0.412 119.767 120.400 -0.369 0.000 2.234 33 D HA -0.008 nan 4.640 nan 0.000 0.205 33 D C -0.394 175.722 176.300 -0.306 0.000 0.962 33 D CA 2.149 55.977 54.000 -0.288 0.000 0.855 33 D CB 1.192 41.850 40.800 -0.237 0.000 0.951 33 D HN -0.146 8.027 8.370 -0.328 0.000 0.500 34 V N -1.742 117.961 119.914 -0.352 0.000 2.588 34 V HA 0.623 nan 4.120 nan 0.000 0.304 34 V C -1.824 174.194 176.094 -0.127 0.000 1.042 34 V CA -0.924 61.196 62.300 -0.299 0.000 0.877 34 V CB 2.725 34.201 31.823 -0.577 0.000 0.996 34 V HN -0.527 7.422 8.190 -0.367 0.021 0.425 35 I N 4.493 125.066 120.570 0.005 0.000 2.418 35 I HA 0.674 nan 4.170 nan 0.000 0.287 35 I C -2.121 174.146 176.117 0.251 0.000 1.008 35 I CA -1.306 60.088 61.300 0.155 0.000 1.104 35 I CB 2.664 40.758 38.000 0.156 0.000 1.264 35 I HN 0.495 8.703 8.210 -0.003 0.000 0.438 36 F N 8.968 128.992 119.950 0.124 0.000 2.411 36 F HA 0.676 nan 4.527 nan 0.000 0.352 36 F C -2.590 173.279 175.800 0.116 0.000 1.123 36 F CA -2.448 55.633 58.000 0.135 0.000 1.044 36 F CB 2.719 41.810 39.000 0.153 0.000 1.135 36 F HN 0.829 9.370 8.300 0.401 0.000 0.461 37 I N 8.081 128.402 120.570 -0.415 0.000 2.389 37 I HA 0.495 nan 4.170 nan 0.000 0.288 37 I C -2.635 173.104 176.117 -0.629 0.000 0.999 37 I CA -1.105 59.906 61.300 -0.481 0.000 1.129 37 I CB 1.976 39.643 38.000 -0.554 0.000 1.288 37 I HN 0.530 8.585 8.210 -0.257 0.000 0.444 38 Y N 9.039 128.961 120.300 -0.631 0.000 2.442 38 Y HA 0.489 nan 4.550 nan 0.000 0.344 38 Y C -2.964 172.844 175.900 -0.154 0.000 0.976 38 Y CA -2.063 55.770 58.100 -0.444 0.000 1.040 38 Y CB 4.495 42.689 38.460 -0.443 0.000 1.228 38 Y HN 0.534 8.650 8.280 -0.273 0.000 0.451 39 A N 5.662 128.017 122.820 -0.774 0.000 2.303 39 A HA 0.581 nan 4.320 nan 0.000 0.320 39 A C -2.264 175.013 177.584 -0.511 0.000 1.192 39 A CA -2.215 49.557 52.037 -0.440 0.000 0.821 39 A CB 2.423 21.195 19.000 -0.381 0.000 1.188 39 A HN 0.667 8.236 8.150 -0.969 0.000 0.492 40 R N 2.061 122.577 120.500 0.027 0.000 2.652 40 R HA 0.534 nan 4.340 nan 0.000 0.271 40 R C 0.099 176.528 176.300 0.215 0.000 1.129 40 R CA -0.969 55.251 56.100 0.201 0.000 1.200 40 R CB 0.878 31.327 30.300 0.248 0.000 1.146 40 R HN 0.407 8.812 8.270 0.225 0.000 0.581 41 G N -2.817 106.126 108.800 0.237 0.000 2.557 41 G HA2 0.132 nan 3.960 nan 0.000 0.292 41 G HA3 0.132 nan 3.960 nan 0.000 0.292 41 G C -0.721 174.203 174.900 0.041 0.000 1.237 41 G CA -1.673 43.447 45.100 0.035 0.000 0.978 41 G HN 0.245 9.127 8.290 0.386 -0.360 0.498 42 S N -0.534 115.167 115.700 0.001 0.000 2.549 42 S HA -0.240 nan 4.470 nan 0.000 0.286 42 S C 0.613 175.217 174.600 0.007 0.000 1.314 42 S CA 2.276 60.475 58.200 -0.002 0.000 1.062 42 S CB 0.109 63.317 63.200 0.012 0.000 0.865 42 S HN 0.261 8.545 8.310 -0.044 0.000 0.498 43 T N 2.468 117.004 114.554 -0.029 0.000 6.885 43 T HA -0.323 nan 4.350 nan 0.000 0.286 43 T C 0.065 174.765 174.700 0.001 0.000 2.119 43 T CA 1.533 63.624 62.100 -0.016 0.000 3.358 43 T CB -1.093 67.781 68.868 0.009 0.000 1.764 43 T HN 0.740 8.940 8.240 -0.067 0.000 1.202 44 E N 1.069 121.277 120.200 0.014 0.000 2.374 44 E HA 0.072 nan 4.350 nan 0.000 0.260 44 E C -0.204 176.403 176.600 0.011 0.000 1.101 44 E CA -0.010 56.416 56.400 0.043 0.000 0.907 44 E CB 1.543 31.307 29.700 0.108 0.000 1.014 44 E HN -0.725 7.568 8.360 0.002 0.069 0.427 45 T N -2.203 112.364 114.554 0.022 0.000 2.847 45 T HA 0.156 nan 4.350 nan 0.000 0.279 45 T C 0.894 175.604 174.700 0.017 0.000 0.984 45 T CA -1.029 61.076 62.100 0.008 0.000 0.988 45 T CB 1.540 70.413 68.868 0.008 0.000 1.040 45 T HN 0.136 8.397 8.240 0.035 0.000 0.528 46 G N 2.239 111.043 108.800 0.006 0.000 2.594 46 G HA2 -0.380 nan 3.960 nan 0.000 0.297 46 G HA3 -0.380 nan 3.960 nan 0.000 0.297 46 G C -0.332 174.582 174.900 0.023 0.000 1.273 46 G CA 1.502 46.610 45.100 0.013 0.000 0.974 46 G HN 0.087 8.375 8.290 -0.004 0.000 0.552 47 N N -0.328 118.403 118.700 0.051 0.000 2.170 47 N HA 0.203 nan 4.740 nan 0.000 0.222 47 N C 0.536 176.146 175.510 0.166 0.000 1.218 47 N CA -0.014 53.087 53.050 0.084 0.000 0.889 47 N CB 1.601 40.126 38.487 0.064 0.000 1.083 47 N HN 0.048 8.457 8.380 0.048 0.000 0.520 48 L N -2.466 118.855 121.223 0.164 0.000 2.717 48 L HA 0.244 nan 4.340 nan 0.000 0.239 48 L C 0.010 177.024 176.870 0.241 0.000 1.086 48 L CA -0.036 54.946 54.840 0.237 0.000 0.897 48 L CB 1.273 43.392 42.059 0.099 0.000 1.214 48 L HN -0.112 8.182 8.230 0.108 0.000 0.508 49 G N -1.570 107.323 108.800 0.155 0.000 2.564 49 G HA2 -0.485 nan 3.960 nan 0.000 0.273 49 G HA3 -0.485 nan 3.960 nan 0.000 0.273 49 G C -0.040 174.896 174.900 0.061 0.000 1.242 49 G CA 0.996 46.175 45.100 0.132 0.000 0.951 49 G HN -0.299 8.061 8.290 0.116 0.000 0.564 50 T N -2.683 111.893 114.554 0.037 0.000 2.942 50 T HA -0.040 nan 4.350 nan 0.000 0.265 50 T C 1.076 175.689 174.700 -0.145 0.000 1.062 50 T CA 2.345 64.412 62.100 -0.055 0.000 1.139 50 T CB 0.465 69.287 68.868 -0.076 0.000 0.883 50 T HN -0.143 8.553 8.240 0.090 -0.402 0.468 51 L N -0.967 120.135 121.223 -0.201 0.000 2.298 51 L HA 0.281 nan 4.340 nan 0.000 0.209 51 L C 1.972 178.628 176.870 -0.357 0.000 1.084 51 L CA 0.811 55.444 54.840 -0.345 0.000 0.816 51 L CB -0.237 41.463 42.059 -0.598 0.000 0.967 51 L HN -0.491 7.669 8.230 -0.116 0.000 0.460 52 G N -0.154 108.397 108.800 -0.414 0.000 2.476 52 G HA2 -0.230 nan 3.960 nan 0.000 0.218 52 G HA3 -0.230 nan 3.960 nan 0.000 0.218 52 G C -1.846 172.911 174.900 -0.239 0.000 1.164 52 G CA 3.302 48.046 45.100 -0.592 0.000 0.768 52 G HN -0.270 7.891 8.290 -0.215 0.000 0.560 53 P HA -0.148 nan 4.420 nan 0.000 0.216 53 P C 1.858 179.103 177.300 -0.091 0.000 1.150 53 P CA 3.138 66.190 63.100 -0.080 0.000 0.837 53 P CB -0.258 31.407 31.700 -0.059 0.000 0.786 54 S N -1.411 114.215 115.700 -0.125 0.000 2.368 54 S HA -0.230 nan 4.470 nan 0.000 0.224 54 S C 2.175 176.705 174.600 -0.117 0.000 1.029 54 S CA 3.890 62.020 58.200 -0.117 0.000 0.988 54 S CB -0.485 62.630 63.200 -0.142 0.000 0.838 54 S HN -0.620 7.599 8.310 -0.152 0.000 0.462 55 I N 1.115 121.598 120.570 -0.144 0.000 2.202 55 I HA -0.483 nan 4.170 nan 0.000 0.242 55 I C 1.325 177.340 176.117 -0.170 0.000 1.091 55 I CA 3.855 65.063 61.300 -0.154 0.000 1.368 55 I CB -0.314 37.586 38.000 -0.167 0.000 1.058 55 I HN -0.787 7.316 8.210 -0.178 0.000 0.410 56 A N -0.556 122.196 122.820 -0.113 0.000 1.883 56 A HA -0.412 nan 4.320 nan 0.000 0.217 56 A C 1.868 179.431 177.584 -0.035 0.000 1.186 56 A CA 3.619 55.630 52.037 -0.044 0.000 0.624 56 A CB -0.851 18.171 19.000 0.035 0.000 0.822 56 A HN 0.276 8.364 8.150 -0.102 0.000 0.444 57 S N -2.556 113.119 115.700 -0.042 0.000 2.399 57 S HA -0.405 nan 4.470 nan 0.000 0.231 57 S C 2.177 176.747 174.600 -0.051 0.000 1.022 57 S CA 3.901 62.080 58.200 -0.034 0.000 0.983 57 S CB -0.532 62.647 63.200 -0.037 0.000 0.803 57 S HN 0.072 8.352 8.310 -0.051 0.000 0.480 58 N N 2.187 120.842 118.700 -0.075 0.000 2.270 58 N HA -0.157 nan 4.740 nan 0.000 0.181 58 N C 2.061 177.497 175.510 -0.123 0.000 1.016 58 N CA 2.816 55.809 53.050 -0.093 0.000 0.870 58 N CB -0.133 38.299 38.487 -0.092 0.000 0.979 58 N HN -0.839 7.386 8.380 -0.083 0.105 0.431 59 L N 0.185 121.345 121.223 -0.104 0.000 2.056 59 L HA -0.372 nan 4.340 nan 0.000 0.207 59 L C 1.670 178.536 176.870 -0.007 0.000 1.078 59 L CA 3.574 58.376 54.840 -0.063 0.000 0.749 59 L CB -0.334 41.729 42.059 0.006 0.000 0.901 59 L HN -0.054 8.027 8.230 -0.105 0.086 0.433 60 E N -0.537 119.675 120.200 0.020 0.000 2.110 60 E HA -0.409 nan 4.350 nan 0.000 0.193 60 E C 3.073 179.669 176.600 -0.007 0.000 0.988 60 E CA 3.258 59.688 56.400 0.049 0.000 0.804 60 E CB -0.317 29.410 29.700 0.046 0.000 0.745 60 E HN 0.124 8.487 8.360 0.005 0.000 0.458 61 S N -0.603 115.062 115.700 -0.058 0.000 2.382 61 S HA -0.224 nan 4.470 nan 0.000 0.228 61 S C 1.141 175.659 174.600 -0.138 0.000 1.027 61 S CA 3.092 61.244 58.200 -0.079 0.000 0.991 61 S CB -0.210 62.940 63.200 -0.083 0.000 0.823 61 S HN -0.244 8.029 8.310 -0.061 0.000 0.469 62 A N -0.272 122.388 122.820 -0.266 0.000 1.935 62 A HA -0.004 nan 4.320 nan 0.000 0.214 62 A C 1.112 178.407 177.584 -0.483 0.000 1.178 62 A CA 2.392 54.148 52.037 -0.469 0.000 0.640 62 A CB 0.327 18.856 19.000 -0.785 0.000 0.825 62 A HN -0.642 7.229 8.150 -0.269 0.118 0.447 63 F N -5.260 114.678 119.950 -0.019 0.000 2.706 63 F HA 0.084 nan 4.527 nan 0.000 0.308 63 F C -0.381 175.413 175.800 -0.010 0.000 1.095 63 F CA -1.275 56.714 58.000 -0.018 0.000 1.244 63 F CB 1.629 40.616 39.000 -0.021 0.000 1.063 63 F HN -0.249 7.931 8.300 -0.199 0.000 0.582 64 G N -0.316 108.558 108.800 0.123 0.000 2.716 64 G HA2 -0.290 nan 3.960 nan 0.000 0.686 64 G HA3 -0.290 nan 3.960 nan 0.000 0.686 64 G C 0.045 175.012 174.900 0.112 0.000 1.337 64 G CA -0.722 44.431 45.100 0.089 0.000 0.829 64 G HN -0.404 7.835 8.290 0.062 0.088 0.599 65 K N 1.339 121.794 120.400 0.091 0.000 2.103 65 K HA -0.315 nan 4.320 nan 0.000 0.207 65 K C 0.642 177.330 176.600 0.147 0.000 1.048 65 K CA 2.663 59.018 56.287 0.113 0.000 0.930 65 K CB -0.118 32.435 32.500 0.089 0.000 0.716 65 K HN 0.396 8.688 8.250 0.069 0.000 0.444 66 D N -4.067 116.402 120.400 0.116 0.000 2.349 66 D HA 0.069 nan 4.640 nan 0.000 0.215 66 D C 0.575 176.898 176.300 0.037 0.000 1.016 66 D CA 0.778 54.848 54.000 0.116 0.000 0.870 66 D CB -0.401 40.451 40.800 0.087 0.000 0.917 66 D HN 0.021 8.446 8.370 0.092 0.000 0.524 67 G N -1.338 107.492 108.800 0.050 0.000 2.744 67 G HA2 -0.012 nan 3.960 nan 0.000 0.211 67 G HA3 -0.012 nan 3.960 nan 0.000 0.211 67 G C -2.028 172.834 174.900 -0.064 0.000 1.146 67 G CA 0.404 45.501 45.100 -0.006 0.000 0.787 67 G HN -0.373 7.781 8.290 0.096 0.194 0.534 68 V N -1.573 118.371 119.914 0.049 0.000 2.760 68 V HA 0.610 nan 4.120 nan 0.000 0.309 68 V C -1.970 174.289 176.094 0.275 0.000 1.077 68 V CA -1.891 60.456 62.300 0.078 0.000 0.910 68 V CB 2.345 34.289 31.823 0.203 0.000 1.008 68 V HN -0.818 7.446 8.190 0.123 0.000 0.424 69 W N 7.564 128.906 121.300 0.069 0.000 2.429 69 W HA 0.401 nan 4.660 nan 0.000 0.314 69 W C -1.232 175.363 176.519 0.127 0.000 1.062 69 W CA -3.953 53.437 57.345 0.075 0.000 1.211 69 W CB 1.912 31.400 29.460 0.046 0.000 1.305 69 W HN 0.628 8.933 8.180 0.209 0.000 0.476 70 I N 4.134 124.901 120.570 0.328 0.000 2.321 70 I HA 0.486 nan 4.170 nan 0.000 0.291 70 I C -1.789 174.422 176.117 0.158 0.000 0.998 70 I CA -2.206 59.270 61.300 0.294 0.000 1.227 70 I CB 0.006 38.157 38.000 0.251 0.000 1.368 70 I HN 0.387 9.112 8.210 0.273 -0.351 0.466 71 Q N 8.019 127.882 119.800 0.105 0.000 2.290 71 Q HA 0.555 nan 4.340 nan 0.000 0.269 71 Q C -1.523 174.462 176.000 -0.026 0.000 1.016 71 Q CA -2.044 53.764 55.803 0.009 0.000 0.754 71 Q CB 3.556 32.277 28.738 -0.027 0.000 1.247 71 Q HN 0.811 9.147 8.270 0.111 0.000 0.451 72 G N 3.508 112.316 108.800 0.014 0.000 2.476 72 G HA2 0.497 nan 3.960 nan 0.000 0.286 72 G HA3 0.497 nan 3.960 nan 0.000 0.286 72 G C -1.720 173.183 174.900 0.005 0.000 1.177 72 G CA -1.386 43.745 45.100 0.051 0.000 0.870 72 G HN 0.166 8.466 8.290 0.016 0.000 0.528 73 V N 2.240 122.167 119.914 0.022 0.000 2.353 73 V HA 0.120 nan 4.120 nan 0.000 0.264 73 V C -0.584 175.591 176.094 0.134 0.000 1.049 73 V CA 0.346 62.661 62.300 0.025 0.000 0.896 73 V CB -1.424 30.378 31.823 -0.034 0.000 1.025 73 V HN -0.098 8.120 8.190 0.047 0.000 0.475 74 G N 4.126 112.968 108.800 0.071 0.000 3.410 74 G HA2 0.301 nan 3.960 nan 0.000 0.189 74 G HA3 0.301 nan 3.960 nan 0.000 0.189 74 G C -0.561 174.376 174.900 0.061 0.000 1.404 74 G CA -0.539 44.597 45.100 0.060 0.000 0.898 74 G HN -0.376 7.931 8.290 0.028 0.000 0.650 75 G N 1.399 110.214 108.800 0.025 0.000 2.629 75 G HA2 -0.414 nan 3.960 nan 0.000 0.313 75 G HA3 -0.414 nan 3.960 nan 0.000 0.313 75 G C 0.694 175.615 174.900 0.034 0.000 1.217 75 G CA 0.969 46.083 45.100 0.022 0.000 0.994 75 G HN -0.203 8.094 8.290 0.011 0.000 0.549 76 A N 3.243 126.092 122.820 0.050 0.000 2.119 76 A HA -0.078 nan 4.320 nan 0.000 0.217 76 A C 0.178 177.829 177.584 0.112 0.000 1.153 76 A CA 0.946 53.018 52.037 0.059 0.000 0.692 76 A CB 0.254 19.284 19.000 0.050 0.000 0.799 76 A HN -0.246 8.282 8.150 0.045 -0.351 0.458 77 Y N 0.510 120.798 120.300 -0.020 0.000 2.640 77 Y HA -0.091 nan 4.550 nan 0.000 0.355 77 Y C -0.665 175.225 175.900 -0.015 0.000 1.088 77 Y CA -1.878 56.209 58.100 -0.021 0.000 1.443 77 Y CB -0.281 38.159 38.460 -0.033 0.000 1.224 77 Y HN -0.469 7.881 8.280 0.193 0.046 0.516 78 R N 7.871 128.250 120.500 -0.200 0.000 2.317 78 R HA -0.050 nan 4.340 nan 0.000 0.208 78 R C -0.834 175.219 176.300 -0.411 0.000 0.914 78 R CA -1.886 54.059 56.100 -0.258 0.000 1.060 78 R CB -0.718 29.520 30.300 -0.103 0.000 1.015 78 R HN -0.129 8.135 8.270 -0.010 0.000 0.498 79 A N -0.962 121.410 122.820 -0.748 0.000 2.687 79 A HA -0.252 nan 4.320 nan 0.000 0.299 79 A C -0.708 176.771 177.584 -0.174 0.000 1.497 79 A CA 0.534 52.240 52.037 -0.552 0.000 0.751 79 A CB -1.494 17.142 19.000 -0.606 0.000 1.048 79 A HN 0.070 7.577 8.150 -0.971 0.061 0.464 80 T N 1.089 115.594 114.554 -0.082 0.000 2.779 80 T HA 0.070 nan 4.350 nan 0.000 0.296 80 T C 1.086 175.785 174.700 -0.002 0.000 0.938 80 T CA 0.148 62.228 62.100 -0.033 0.000 1.119 80 T CB 0.478 69.338 68.868 -0.015 0.000 0.891 80 T HN -0.040 8.166 8.240 -0.057 0.000 0.526 81 L N 8.136 129.357 121.223 -0.004 0.000 2.021 81 L HA -0.291 nan 4.340 nan 0.000 0.215 81 L C 1.599 178.475 176.870 0.009 0.000 1.074 81 L CA 3.388 58.232 54.840 0.007 0.000 0.760 81 L CB -0.452 41.611 42.059 0.007 0.000 0.889 81 L HN 0.653 8.875 8.230 -0.012 0.000 0.433 82 G N -4.832 103.971 108.800 0.006 0.000 2.462 82 G HA2 -0.339 nan 3.960 nan 0.000 0.220 82 G HA3 -0.339 nan 3.960 nan 0.000 0.220 82 G C 1.340 176.246 174.900 0.010 0.000 1.121 82 G CA 1.953 47.056 45.100 0.006 0.000 0.758 82 G HN 0.315 8.607 8.290 0.003 0.000 0.559 83 D N 2.434 122.846 120.400 0.020 0.000 2.350 83 D HA -0.089 nan 4.640 nan 0.000 0.216 83 D C 2.301 178.616 176.300 0.026 0.000 0.968 83 D CA 1.984 56.002 54.000 0.030 0.000 0.894 83 D CB -0.517 40.315 40.800 0.054 0.000 0.909 83 D HN -0.338 7.903 8.370 0.022 0.142 0.520 84 L N -1.552 119.683 121.223 0.019 0.000 2.265 84 L HA -0.290 nan 4.340 nan 0.000 0.215 84 L C 0.257 177.124 176.870 -0.005 0.000 1.117 84 L CA 2.304 57.148 54.840 0.007 0.000 0.782 84 L CB -0.374 41.683 42.059 -0.004 0.000 0.914 84 L HN -0.366 7.821 8.230 0.018 0.054 0.441 85 A N -3.692 119.126 122.820 -0.004 0.000 2.208 85 A HA -0.031 nan 4.320 nan 0.000 0.209 85 A C 0.252 177.833 177.584 -0.006 0.000 1.161 85 A CA 0.015 52.047 52.037 -0.008 0.000 0.782 85 A CB 0.336 19.331 19.000 -0.007 0.000 0.816 85 A HN -0.714 7.394 8.150 0.001 0.042 0.477 86 L N -0.816 120.407 121.223 -0.001 0.000 2.473 86 L HA 0.073 nan 4.340 nan 0.000 0.268 86 L C -0.524 176.343 176.870 -0.005 0.000 1.215 86 L CA -1.624 53.216 54.840 0.000 0.000 0.823 86 L CB -0.835 41.228 42.059 0.007 0.000 1.099 86 L HN -0.638 7.421 8.230 0.004 0.173 0.483 87 P HA -0.297 nan 4.420 nan 0.000 0.219 87 P C 0.354 177.648 177.300 -0.011 0.000 1.158 87 P CA 2.725 65.820 63.100 -0.009 0.000 0.895 87 P CB -0.026 31.670 31.700 -0.006 0.000 0.792 88 R N -6.498 113.997 120.500 -0.007 0.000 2.334 88 R HA 0.101 nan 4.340 nan 0.000 0.220 88 R C 0.438 176.734 176.300 -0.006 0.000 0.917 88 R CA -0.411 55.684 56.100 -0.007 0.000 1.073 88 R CB 0.085 30.382 30.300 -0.006 0.000 1.056 88 R HN 0.102 8.369 8.270 -0.005 0.000 0.506 89 G N -2.336 106.460 108.800 -0.006 0.000 2.157 89 G HA2 -0.259 nan 3.960 nan 0.000 0.248 89 G HA3 -0.259 nan 3.960 nan 0.000 0.248 89 G C -1.903 173.002 174.900 0.010 0.000 0.979 89 G CA 0.154 45.252 45.100 -0.003 0.000 0.650 89 G HN 0.047 8.139 8.290 -0.008 0.193 0.529 90 T N -2.755 111.805 114.554 0.009 0.000 2.677 90 T HA 0.159 nan 4.350 nan 0.000 0.305 90 T C -1.858 172.856 174.700 0.022 0.000 1.569 90 T CA -1.081 61.034 62.100 0.025 0.000 0.984 90 T CB 2.065 70.925 68.868 -0.013 0.000 1.629 90 T HN -0.899 7.282 8.240 0.003 0.060 0.494 91 S N -0.185 115.541 115.700 0.042 0.000 2.652 91 S HA 0.348 nan 4.470 nan 0.000 0.270 91 S C 1.572 176.181 174.600 0.017 0.000 1.243 91 S CA -1.071 57.149 58.200 0.034 0.000 0.999 91 S CB 1.242 64.473 63.200 0.052 0.000 0.973 91 S HN 0.368 8.723 8.310 0.074 0.000 0.544 92 S N 2.839 118.548 115.700 0.014 0.000 2.383 92 S HA -0.217 nan 4.470 nan 0.000 0.227 92 S C 1.700 176.306 174.600 0.010 0.000 1.026 92 S CA 3.112 61.316 58.200 0.007 0.000 0.981 92 S CB -0.792 62.412 63.200 0.007 0.000 0.818 92 S HN 0.534 8.853 8.310 0.016 0.000 0.472 93 A N 1.080 123.913 122.820 0.021 0.000 1.908 93 A HA -0.172 nan 4.320 nan 0.000 0.218 93 A C 1.780 179.383 177.584 0.033 0.000 1.181 93 A CA 2.794 54.847 52.037 0.028 0.000 0.627 93 A CB -1.087 17.935 19.000 0.037 0.000 0.818 93 A HN 0.105 8.270 8.150 0.025 0.000 0.445 94 A N -1.546 121.301 122.820 0.044 0.000 1.902 94 A HA -0.290 nan 4.320 nan 0.000 0.217 94 A C 2.012 179.555 177.584 -0.069 0.000 1.181 94 A CA 2.857 54.905 52.037 0.017 0.000 0.623 94 A CB -0.718 18.295 19.000 0.022 0.000 0.818 94 A HN -0.543 7.638 8.150 0.052 0.000 0.443 95 I N -1.853 118.684 120.570 -0.054 0.000 2.226 95 I HA -0.611 nan 4.170 nan 0.000 0.245 95 I C 2.087 178.194 176.117 -0.017 0.000 1.100 95 I CA 4.086 65.357 61.300 -0.048 0.000 1.374 95 I CB -0.340 37.643 38.000 -0.029 0.000 1.057 95 I HN -0.619 7.571 8.210 -0.033 0.000 0.413 96 R N -1.492 119.005 120.500 -0.004 0.000 2.096 96 R HA -0.412 nan 4.340 nan 0.000 0.235 96 R C 2.366 178.669 176.300 0.006 0.000 1.127 96 R CA 3.902 60.006 56.100 0.007 0.000 0.968 96 R CB -0.458 29.848 30.300 0.010 0.000 0.861 96 R HN -0.154 8.114 8.270 -0.004 0.000 0.440 97 E N 0.107 120.306 120.200 -0.002 0.000 2.051 97 E HA -0.253 nan 4.350 nan 0.000 0.192 97 E C 2.103 178.682 176.600 -0.035 0.000 0.991 97 E CA 2.653 59.049 56.400 -0.007 0.000 0.799 97 E CB -0.501 29.207 29.700 0.014 0.000 0.748 97 E HN -0.407 7.856 8.360 -0.001 0.097 0.449 98 M N 0.039 119.605 119.600 -0.056 0.000 2.200 98 M HA -0.291 nan 4.480 nan 0.000 0.265 98 M C 2.012 178.326 176.300 0.024 0.000 1.066 98 M CA 3.732 58.979 55.300 -0.088 0.000 1.127 98 M CB 0.037 32.572 32.600 -0.108 0.000 1.379 98 M HN -0.357 7.896 8.290 -0.062 0.000 0.420 99 L N -2.119 119.162 121.223 0.097 0.000 2.046 99 L HA -0.393 nan 4.340 nan 0.000 0.208 99 L C 2.018 178.962 176.870 0.124 0.000 1.077 99 L CA 2.850 57.792 54.840 0.170 0.000 0.747 99 L CB -0.480 41.629 42.059 0.084 0.000 0.896 99 L HN 0.395 8.654 8.230 0.048 0.000 0.432 100 G N -1.577 107.253 108.800 0.049 0.000 2.432 100 G HA2 -0.334 nan 3.960 nan 0.000 0.219 100 G HA3 -0.334 nan 3.960 nan 0.000 0.219 100 G C 1.144 176.049 174.900 0.009 0.000 1.135 100 G CA 2.073 47.190 45.100 0.029 0.000 0.767 100 G HN -0.027 8.276 8.290 0.030 0.005 0.550 101 L N 0.990 122.180 121.223 -0.054 0.000 2.109 101 L HA -0.313 nan 4.340 nan 0.000 0.207 101 L C 2.068 178.867 176.870 -0.119 0.000 1.086 101 L CA 2.615 57.377 54.840 -0.130 0.000 0.760 101 L CB -0.193 41.715 42.059 -0.252 0.000 0.910 101 L HN -0.570 7.518 8.230 -0.068 0.102 0.437 102 F N -0.819 119.125 119.950 -0.010 0.000 2.146 102 F HA -0.444 nan 4.527 nan 0.000 0.298 102 F C 2.363 178.169 175.800 0.009 0.000 1.096 102 F CA 4.371 62.369 58.000 -0.003 0.000 1.275 102 F CB -0.705 38.283 39.000 -0.020 0.000 1.008 102 F HN -0.444 7.825 8.300 -0.051 0.000 0.480 103 Q N -1.623 118.291 119.800 0.190 0.000 2.119 103 Q HA -0.396 nan 4.340 nan 0.000 0.201 103 Q C 2.620 178.671 176.000 0.084 0.000 0.972 103 Q CA 3.451 59.322 55.803 0.113 0.000 0.847 103 Q CB -0.311 28.475 28.738 0.081 0.000 0.903 103 Q HN 0.103 8.489 8.270 0.193 0.000 0.433 104 Q N -0.395 119.444 119.800 0.065 0.000 2.084 104 Q HA -0.333 nan 4.340 nan 0.000 0.202 104 Q C 2.354 178.402 176.000 0.080 0.000 0.978 104 Q CA 2.966 58.801 55.803 0.054 0.000 0.844 104 Q CB -0.156 28.598 28.738 0.027 0.000 0.898 104 Q HN 0.029 8.155 8.270 0.056 0.178 0.426 105 A N -0.708 122.168 122.820 0.092 0.000 1.898 105 A HA -0.316 nan 4.320 nan 0.000 0.216 105 A C 2.007 179.656 177.584 0.108 0.000 1.181 105 A CA 3.051 55.161 52.037 0.122 0.000 0.620 105 A CB -0.798 18.278 19.000 0.127 0.000 0.819 105 A HN 0.150 8.268 8.150 0.079 0.080 0.442 106 N N -3.616 115.147 118.700 0.105 0.000 2.166 106 N HA -0.273 nan 4.740 nan 0.000 0.186 106 N C 1.518 177.064 175.510 0.060 0.000 1.019 106 N CA 2.842 55.940 53.050 0.079 0.000 0.856 106 N CB 0.367 38.902 38.487 0.079 0.000 0.993 106 N HN -0.176 8.277 8.380 0.123 0.000 0.426 107 T N -4.345 110.246 114.554 0.062 0.000 2.894 107 T HA -0.047 nan 4.350 nan 0.000 0.258 107 T C 1.252 175.986 174.700 0.057 0.000 1.043 107 T CA 1.749 63.880 62.100 0.051 0.000 1.141 107 T CB 0.058 68.954 68.868 0.046 0.000 0.873 107 T HN -0.373 7.909 8.240 0.070 0.000 0.449 108 K N 1.371 121.818 120.400 0.079 0.000 2.057 108 K HA -0.148 nan 4.320 nan 0.000 0.206 108 K C -0.059 176.598 176.600 0.095 0.000 1.050 108 K CA 2.520 58.869 56.287 0.104 0.000 0.935 108 K CB 1.016 33.609 32.500 0.155 0.000 0.715 108 K HN -0.202 8.098 8.250 0.083 0.000 0.439 109 c N -0.550 118.094 118.600 0.074 0.000 3.328 109 c HA 0.555 nan 4.570 nan 0.000 0.230 109 c C -1.644 172.448 174.090 0.002 0.000 1.232 109 c CA -2.834 53.503 56.329 0.013 0.000 1.431 109 c CB -1.385 41.096 42.510 -0.048 0.000 1.818 109 c HN -0.163 8.119 8.230 0.086 0.000 0.484 110 P HA -0.253 nan 4.420 nan 0.000 0.217 110 P C -0.101 177.193 177.300 -0.010 0.000 1.148 110 P CA 2.408 65.512 63.100 0.006 0.000 0.828 110 P CB -0.097 31.606 31.700 0.006 0.000 0.783 111 D N -4.898 115.484 120.400 -0.030 0.000 2.349 111 D HA 0.040 nan 4.640 nan 0.000 0.214 111 D C -1.052 175.209 176.300 -0.065 0.000 1.063 111 D CA -0.427 53.547 54.000 -0.043 0.000 0.847 111 D CB -0.577 40.194 40.800 -0.048 0.000 0.933 111 D HN 0.164 8.489 8.370 -0.035 0.024 0.513 112 A N 0.018 122.794 122.820 -0.074 0.000 2.371 112 A HA 0.309 nan 4.320 nan 0.000 0.257 112 A C -0.082 177.466 177.584 -0.061 0.000 1.089 112 A CA -0.093 51.882 52.037 -0.103 0.000 0.794 112 A CB 0.630 19.553 19.000 -0.128 0.000 1.029 112 A HN -0.535 7.428 8.150 -0.056 0.153 0.488 113 T N 4.120 118.623 114.554 -0.084 0.000 2.806 113 T HA 0.290 nan 4.350 nan 0.000 0.290 113 T C -0.740 173.956 174.700 -0.006 0.000 0.966 113 T CA 0.672 62.743 62.100 -0.048 0.000 1.060 113 T CB 0.433 69.248 68.868 -0.088 0.000 0.927 113 T HN 0.338 8.497 8.240 -0.134 0.000 0.485 114 L N 5.177 126.439 121.223 0.065 0.000 2.344 114 L HA 1.030 nan 4.340 nan 0.000 0.272 114 L C -1.301 175.682 176.870 0.190 0.000 1.035 114 L CA -1.087 53.840 54.840 0.146 0.000 0.807 114 L CB 1.593 43.781 42.059 0.216 0.000 1.237 114 L HN 0.199 8.467 8.230 0.064 0.000 0.442 115 I N -6.207 114.532 120.570 0.282 0.000 2.894 115 I HA 0.938 nan 4.170 nan 0.000 0.302 115 I C -2.309 174.080 176.117 0.453 0.000 1.188 115 I CA -1.688 59.835 61.300 0.371 0.000 1.014 115 I CB 3.857 42.091 38.000 0.390 0.000 1.242 115 I HN 0.439 8.826 8.210 0.295 0.000 0.430 116 A N 0.210 123.285 122.820 0.424 0.000 2.569 116 A HA 0.986 nan 4.320 nan 0.000 0.290 116 A C -2.211 175.577 177.584 0.340 0.000 1.136 116 A CA -1.582 50.604 52.037 0.248 0.000 0.710 116 A CB 3.639 22.784 19.000 0.241 0.000 1.303 116 A HN 0.463 8.862 8.150 0.415 0.000 0.413 117 G N -3.583 105.322 108.800 0.175 0.000 2.601 117 G HA2 0.654 nan 3.960 nan 0.000 0.291 117 G HA3 0.654 nan 3.960 nan 0.000 0.291 117 G C -2.738 172.172 174.900 0.017 0.000 1.456 117 G CA 0.170 45.463 45.100 0.322 0.000 0.804 117 G HN -0.198 8.065 8.290 -0.045 0.000 0.499 118 G N -2.463 106.365 108.800 0.048 0.000 2.703 118 G HA2 0.626 nan 3.960 nan 0.000 0.294 118 G HA3 0.626 nan 3.960 nan 0.000 0.294 118 G C -3.556 171.463 174.900 0.198 0.000 1.451 118 G CA 0.184 45.165 45.100 -0.197 0.000 0.869 118 G HN -0.107 8.311 8.290 0.214 0.000 0.516 119 Y N 3.358 123.665 120.300 0.011 0.000 2.350 119 Y HA 0.653 nan 4.550 nan 0.000 0.338 119 Y C -1.199 174.765 175.900 0.106 0.000 0.961 119 Y CA -3.227 54.962 58.100 0.149 0.000 1.100 119 Y CB 2.744 41.291 38.460 0.145 0.000 1.179 119 Y HN -0.083 8.186 8.280 -0.019 0.000 0.454 120 S N 6.616 122.161 115.700 -0.259 0.000 4.139 120 S HA -0.597 nan 4.470 nan 0.000 0.603 120 S C 0.681 175.253 174.600 -0.047 0.000 1.897 120 S CA 2.639 60.697 58.200 -0.236 0.000 4.241 120 S CB -0.487 62.300 63.200 -0.687 0.000 0.221 120 S HN 0.685 9.026 8.310 0.051 0.000 0.488 121 Q N 4.129 123.904 119.800 -0.041 0.000 2.135 121 Q HA -0.247 nan 4.340 nan 0.000 0.204 121 Q C 1.900 177.913 176.000 0.022 0.000 0.981 121 Q CA 2.629 58.456 55.803 0.040 0.000 0.856 121 Q CB -0.302 28.504 28.738 0.113 0.000 0.902 121 Q HN 0.515 8.732 8.270 -0.089 0.000 0.425 122 G N -2.801 106.009 108.800 0.017 0.000 2.448 122 G HA2 -0.271 nan 3.960 nan 0.000 0.219 122 G HA3 -0.271 nan 3.960 nan 0.000 0.219 122 G C 0.353 175.184 174.900 -0.114 0.000 1.127 122 G CA 1.469 46.512 45.100 -0.095 0.000 0.766 122 G HN 0.091 8.393 8.290 0.026 0.003 0.552 123 A N 1.758 124.570 122.820 -0.014 0.000 1.929 123 A HA -0.090 nan 4.320 nan 0.000 0.216 123 A C 1.699 179.322 177.584 0.065 0.000 1.176 123 A CA 2.626 54.669 52.037 0.010 0.000 0.628 123 A CB -0.713 18.355 19.000 0.112 0.000 0.816 123 A HN -0.237 7.681 8.150 0.014 0.241 0.444 124 A N -0.630 122.261 122.820 0.119 0.000 1.898 124 A HA -0.218 nan 4.320 nan 0.000 0.216 124 A C 1.645 179.237 177.584 0.013 0.000 1.181 124 A CA 2.870 54.982 52.037 0.126 0.000 0.620 124 A CB -0.676 18.363 19.000 0.064 0.000 0.819 124 A HN -0.443 7.679 8.150 0.091 0.082 0.442 125 L N -0.956 120.219 121.223 -0.082 0.000 2.017 125 L HA -0.340 nan 4.340 nan 0.000 0.208 125 L C 1.626 178.417 176.870 -0.132 0.000 1.073 125 L CA 2.704 57.441 54.840 -0.172 0.000 0.745 125 L CB -0.768 41.051 42.059 -0.401 0.000 0.894 125 L HN 0.138 8.317 8.230 -0.084 0.000 0.432 126 A N -1.697 121.045 122.820 -0.131 0.000 1.902 126 A HA -0.398 nan 4.320 nan 0.000 0.217 126 A C 1.807 179.331 177.584 -0.101 0.000 1.181 126 A CA 3.229 55.208 52.037 -0.098 0.000 0.623 126 A CB -1.095 17.832 19.000 -0.121 0.000 0.818 126 A HN 0.208 8.162 8.150 -0.146 0.108 0.443 127 A N -2.138 120.630 122.820 -0.086 0.000 1.898 127 A HA -0.284 nan 4.320 nan 0.000 0.216 127 A C 1.987 179.550 177.584 -0.035 0.000 1.181 127 A CA 2.819 54.821 52.037 -0.057 0.000 0.620 127 A CB -0.641 18.415 19.000 0.092 0.000 0.819 127 A HN -0.150 7.963 8.150 -0.062 0.000 0.442 128 A N -2.103 120.707 122.820 -0.018 0.000 1.898 128 A HA -0.301 nan 4.320 nan 0.000 0.216 128 A C 2.205 179.766 177.584 -0.039 0.000 1.181 128 A CA 2.981 55.005 52.037 -0.021 0.000 0.620 128 A CB -0.671 18.317 19.000 -0.021 0.000 0.819 128 A HN 0.288 8.433 8.150 -0.008 0.000 0.442 129 S N -0.159 115.516 115.700 -0.042 0.000 2.356 129 S HA -0.344 nan 4.470 nan 0.000 0.223 129 S C 2.089 176.626 174.600 -0.104 0.000 1.032 129 S CA 4.500 62.688 58.200 -0.021 0.000 1.005 129 S CB -0.132 63.118 63.200 0.084 0.000 0.867 129 S HN -0.231 8.052 8.310 -0.046 0.000 0.449 130 I N 1.219 121.680 120.570 -0.183 0.000 2.286 130 I HA -0.534 nan 4.170 nan 0.000 0.248 130 I C 1.083 177.091 176.117 -0.181 0.000 1.115 130 I CA 4.171 65.284 61.300 -0.312 0.000 1.392 130 I CB -0.175 37.557 38.000 -0.446 0.000 1.065 130 I HN -0.099 8.023 8.210 -0.145 0.000 0.418 131 E N 0.367 120.505 120.200 -0.104 0.000 2.077 131 E HA -0.407 nan 4.350 nan 0.000 0.193 131 E C 2.228 178.802 176.600 -0.044 0.000 0.989 131 E CA 3.447 59.819 56.400 -0.048 0.000 0.800 131 E CB -0.173 29.515 29.700 -0.020 0.000 0.746 131 E HN -0.478 7.815 8.360 -0.099 0.008 0.452 132 D N -1.535 118.836 120.400 -0.049 0.000 2.323 132 D HA -0.103 nan 4.640 nan 0.000 0.209 132 D C 0.880 177.154 176.300 -0.044 0.000 0.973 132 D CA 1.413 55.392 54.000 -0.035 0.000 0.874 132 D CB 0.213 41.000 40.800 -0.023 0.000 0.930 132 D HN -0.637 7.617 8.370 -0.056 0.082 0.521 133 L N 0.891 122.065 121.223 -0.081 0.000 2.483 133 L HA -0.075 nan 4.340 nan 0.000 0.276 133 L C -0.909 175.921 176.870 -0.066 0.000 1.213 133 L CA 0.339 55.121 54.840 -0.097 0.000 0.843 133 L CB 1.100 43.023 42.059 -0.226 0.000 1.107 133 L HN -0.632 7.379 8.230 -0.108 0.153 0.487 134 D N 2.640 123.013 120.400 -0.045 0.000 2.458 134 D HA -0.018 nan 4.640 nan 0.000 0.243 134 D C 1.422 177.702 176.300 -0.034 0.000 1.146 134 D CA 1.264 55.248 54.000 -0.027 0.000 0.877 134 D CB 0.827 41.620 40.800 -0.011 0.000 1.176 134 D HN 0.126 8.473 8.370 -0.038 0.000 0.461 135 S N 6.508 122.196 115.700 -0.021 0.000 2.387 135 S HA -0.353 nan 4.470 nan 0.000 0.230 135 S C 1.510 176.103 174.600 -0.013 0.000 1.035 135 S CA 3.132 61.322 58.200 -0.015 0.000 1.014 135 S CB -0.024 63.171 63.200 -0.008 0.000 0.836 135 S HN 0.303 8.603 8.310 -0.016 0.000 0.466 136 A N 0.913 123.727 122.820 -0.010 0.000 2.019 136 A HA -0.170 nan 4.320 nan 0.000 0.219 136 A C 1.337 178.918 177.584 -0.005 0.000 1.164 136 A CA 2.461 54.495 52.037 -0.005 0.000 0.644 136 A CB -0.450 18.550 19.000 -0.001 0.000 0.805 136 A HN -0.366 7.897 8.150 -0.009 -0.118 0.449 137 I N -2.769 117.791 120.570 -0.015 0.000 2.494 137 I HA -0.202 nan 4.170 nan 0.000 0.250 137 I C 2.207 178.287 176.117 -0.061 0.000 1.112 137 I CA 2.299 63.588 61.300 -0.020 0.000 1.438 137 I CB 0.448 38.438 38.000 -0.015 0.000 1.111 137 I HN -0.573 7.488 8.210 -0.022 0.136 0.431 138 R N 1.107 121.552 120.500 -0.091 0.000 2.105 138 R HA -0.392 nan 4.340 nan 0.000 0.239 138 R C 2.269 178.585 176.300 0.027 0.000 1.135 138 R CA 3.861 59.902 56.100 -0.097 0.000 0.967 138 R CB -0.225 30.039 30.300 -0.060 0.000 0.861 138 R HN 0.241 8.464 8.270 -0.078 0.000 0.442 139 D N -1.378 119.035 120.400 0.021 0.000 2.378 139 D HA -0.074 nan 4.640 nan 0.000 0.222 139 D C 1.346 177.665 176.300 0.032 0.000 0.980 139 D CA 2.368 56.385 54.000 0.029 0.000 0.907 139 D CB -0.769 40.033 40.800 0.004 0.000 0.899 139 D HN -0.046 8.312 8.370 0.000 0.012 0.527 140 K N -1.264 119.155 120.400 0.033 0.000 2.426 140 K HA 0.003 nan 4.320 nan 0.000 0.193 140 K C -0.297 176.346 176.600 0.073 0.000 1.028 140 K CA 0.367 56.678 56.287 0.040 0.000 1.047 140 K CB 0.743 33.266 32.500 0.038 0.000 0.821 140 K HN -0.255 7.818 8.250 0.019 0.188 0.513 141 I N 0.848 121.483 120.570 0.107 0.000 2.329 141 I HA -0.118 nan 4.170 nan 0.000 0.295 141 I C -0.022 176.225 176.117 0.217 0.000 1.109 141 I CA -0.152 61.250 61.300 0.170 0.000 1.297 141 I CB -0.927 37.150 38.000 0.128 0.000 1.433 141 I HN -0.472 7.632 8.210 0.098 0.166 0.509 142 A N 8.838 131.742 122.820 0.140 0.000 2.015 142 A HA -0.094 nan 4.320 nan 0.000 0.219 142 A C -0.472 177.170 177.584 0.097 0.000 1.163 142 A CA 1.662 53.745 52.037 0.077 0.000 0.646 142 A CB 0.330 19.343 19.000 0.021 0.000 0.806 142 A HN 0.454 8.678 8.150 0.123 0.000 0.448 143 G N -5.385 103.542 108.800 0.211 0.000 2.702 143 G HA2 0.110 nan 3.960 nan 0.000 0.296 143 G HA3 0.110 nan 3.960 nan 0.000 0.296 143 G C -2.677 172.472 174.900 0.415 0.000 1.463 143 G CA -0.224 45.051 45.100 0.293 0.000 0.890 143 G HN -0.850 7.555 8.290 0.237 0.027 0.534 144 T N 2.999 117.851 114.554 0.498 0.000 2.921 144 T HA 0.764 nan 4.350 nan 0.000 0.297 144 T C -1.567 173.271 174.700 0.230 0.000 1.013 144 T CA -0.329 61.952 62.100 0.302 0.000 0.990 144 T CB 2.803 71.703 68.868 0.053 0.000 1.023 144 T HN 0.273 8.893 8.240 0.634 0.000 0.447 145 V N 1.093 121.114 119.914 0.179 0.000 2.459 145 V HA 1.110 nan 4.120 nan 0.000 0.295 145 V C -2.108 173.890 176.094 -0.160 0.000 1.029 145 V CA -2.754 59.530 62.300 -0.027 0.000 0.874 145 V CB 1.372 33.227 31.823 0.054 0.000 0.985 145 V HN 0.530 8.886 8.190 0.276 0.000 0.438 146 L N 3.340 124.373 121.223 -0.316 0.000 2.381 146 L HA 0.798 nan 4.340 nan 0.000 0.274 146 L C -1.271 175.456 176.870 -0.238 0.000 0.988 146 L CA -1.172 53.509 54.840 -0.265 0.000 0.824 146 L CB 2.811 44.608 42.059 -0.436 0.000 1.263 146 L HN 0.472 8.493 8.230 -0.349 0.000 0.410 147 F N 0.681 120.675 119.950 0.073 0.000 2.443 147 F HA 0.538 nan 4.527 nan 0.000 0.335 147 F C 0.558 176.266 175.800 -0.153 0.000 1.104 147 F CA -1.523 56.378 58.000 -0.166 0.000 1.013 147 F CB 1.384 40.212 39.000 -0.286 0.000 1.136 147 F HN 0.668 9.157 8.300 0.316 0.000 0.470 148 G N 3.269 111.973 108.800 -0.161 0.000 2.371 148 G HA2 -0.543 nan 3.960 nan 0.000 0.299 148 G HA3 -0.543 nan 3.960 nan 0.000 0.299 148 G C -1.031 174.070 174.900 0.334 0.000 1.014 148 G CA 0.671 45.931 45.100 0.268 0.000 1.097 148 G HN 0.584 8.634 8.290 -0.400 0.000 0.512 149 Y N 1.447 121.812 120.300 0.109 0.000 2.697 149 Y HA -0.154 nan 4.550 nan 0.000 0.349 149 Y C 0.375 176.308 175.900 0.055 0.000 1.120 149 Y CA -2.357 55.780 58.100 0.060 0.000 1.468 149 Y CB -0.179 38.296 38.460 0.024 0.000 1.182 149 Y HN -0.650 7.837 8.280 0.345 0.000 0.525 150 T N 4.254 118.853 114.554 0.074 0.000 2.977 150 T HA -0.227 nan 4.350 nan 0.000 0.271 150 T C 0.006 174.555 174.700 -0.252 0.000 1.105 150 T CA 1.901 63.955 62.100 -0.076 0.000 1.116 150 T CB -0.414 68.437 68.868 -0.028 0.000 0.878 150 T HN 0.005 8.367 8.240 0.204 0.000 0.509 151 K N -2.395 117.655 120.400 -0.583 0.000 2.498 151 K HA 0.270 nan 4.320 nan 0.000 0.207 151 K C 0.012 176.079 176.600 -0.888 0.000 1.033 151 K CA -1.333 54.584 56.287 -0.616 0.000 1.138 151 K CB -0.898 31.352 32.500 -0.417 0.000 0.860 151 K HN -0.312 7.416 8.250 -0.792 0.047 0.490 152 N N 2.048 120.214 118.700 -0.889 0.000 2.069 152 N HA -0.322 nan 4.740 nan 0.000 0.191 152 N C 1.133 176.520 175.510 -0.205 0.000 1.031 152 N CA 3.764 56.529 53.050 -0.475 0.000 0.852 152 N CB -0.257 38.156 38.487 -0.123 0.000 1.018 152 N HN -0.272 7.609 8.380 -0.696 0.081 0.423 153 L N -1.417 119.710 121.223 -0.160 0.000 2.027 153 L HA -0.296 nan 4.340 nan 0.000 0.206 153 L C 1.708 178.526 176.870 -0.087 0.000 1.074 153 L CA 3.564 58.352 54.840 -0.087 0.000 0.745 153 L CB -0.421 41.599 42.059 -0.065 0.000 0.898 153 L HN 0.138 8.258 8.230 -0.185 0.000 0.433 154 Q N -1.549 118.181 119.800 -0.117 0.000 2.096 154 Q HA -0.365 nan 4.340 nan 0.000 0.204 154 Q C 1.431 177.391 176.000 -0.067 0.000 0.982 154 Q CA 3.104 58.855 55.803 -0.088 0.000 0.850 154 Q CB -0.413 28.267 28.738 -0.098 0.000 0.901 154 Q HN 0.202 8.379 8.270 -0.155 0.000 0.422 155 N N -3.637 115.010 118.700 -0.087 0.000 2.268 155 N HA 0.137 nan 4.740 nan 0.000 0.204 155 N C -1.374 174.147 175.510 0.020 0.000 1.124 155 N CA -0.380 52.662 53.050 -0.014 0.000 0.838 155 N CB 0.328 38.839 38.487 0.039 0.000 0.994 155 N HN -0.134 8.147 8.380 -0.165 0.000 0.489 156 R N -3.467 117.030 120.500 -0.005 0.000 3.416 156 R HA -0.399 nan 4.340 nan 0.000 0.263 156 R C 0.397 176.725 176.300 0.047 0.000 1.053 156 R CA 0.187 56.295 56.100 0.013 0.000 0.705 156 R CB -3.222 27.086 30.300 0.013 0.000 1.124 156 R HN -0.004 8.048 8.270 -0.036 0.196 0.444 157 G N -5.438 103.413 108.800 0.084 0.000 2.168 157 G HA2 -0.427 nan 3.960 nan 0.000 0.257 157 G HA3 -0.427 nan 3.960 nan 0.000 0.257 157 G C -0.657 174.345 174.900 0.171 0.000 0.997 157 G CA 0.394 45.587 45.100 0.155 0.000 0.708 157 G HN 0.396 8.602 8.290 0.045 0.111 0.520 158 R N -2.025 118.591 120.500 0.193 0.000 2.919 158 R HA 0.547 nan 4.340 nan 0.000 0.260 158 R C -1.951 174.466 176.300 0.194 0.000 1.067 158 R CA -2.505 53.683 56.100 0.148 0.000 1.003 158 R CB 3.105 33.462 30.300 0.096 0.000 1.192 158 R HN -0.558 7.675 8.270 0.186 0.148 0.488 159 I N 1.681 122.337 120.570 0.142 0.000 2.355 159 I HA 0.337 nan 4.170 nan 0.000 0.288 159 I C -2.155 174.034 176.117 0.121 0.000 0.999 159 I CA -3.455 57.912 61.300 0.111 0.000 1.163 159 I CB 1.563 39.578 38.000 0.025 0.000 1.316 159 I HN 0.491 8.792 8.210 0.152 0.000 0.454 160 P HA -0.161 nan 4.420 nan 0.000 0.264 160 P C -1.490 175.853 177.300 0.072 0.000 1.183 160 P CA 1.109 64.249 63.100 0.066 0.000 0.763 160 P CB 0.158 31.884 31.700 0.043 0.000 0.807 161 N N -3.688 115.052 118.700 0.067 0.000 2.828 161 N HA -0.458 nan 4.740 nan 0.000 0.248 161 N C -2.044 173.541 175.510 0.125 0.000 1.044 161 N CA 1.349 54.438 53.050 0.066 0.000 0.851 161 N CB -1.387 37.125 38.487 0.042 0.000 1.136 161 N HN 0.256 8.669 8.380 0.055 0.000 0.572 162 Y N 0.666 120.953 120.300 -0.022 0.000 2.391 162 Y HA 0.311 nan 4.550 nan 0.000 0.341 162 Y C -2.413 173.480 175.900 -0.011 0.000 0.965 162 Y CA -2.812 55.273 58.100 -0.025 0.000 1.067 162 Y CB 2.675 41.113 38.460 -0.037 0.000 1.199 162 Y HN -0.603 7.739 8.280 0.178 0.045 0.450 163 P HA -0.074 nan 4.420 nan 0.000 0.266 163 P C -0.465 176.709 177.300 -0.209 0.000 1.195 163 P CA 0.101 63.029 63.100 -0.287 0.000 0.768 163 P CB 0.798 32.307 31.700 -0.318 0.000 0.838 164 A N 4.370 127.141 122.820 -0.082 0.000 1.972 164 A HA -0.235 nan 4.320 nan 0.000 0.219 164 A C 1.930 179.508 177.584 -0.009 0.000 1.169 164 A CA 2.823 54.844 52.037 -0.026 0.000 0.635 164 A CB -0.682 18.310 19.000 -0.014 0.000 0.810 164 A HN 0.435 8.543 8.150 -0.070 0.000 0.446 165 D N -4.537 115.846 120.400 -0.028 0.000 2.310 165 D HA -0.236 nan 4.640 nan 0.000 0.212 165 D C 1.265 177.617 176.300 0.087 0.000 0.965 165 D CA 2.458 56.471 54.000 0.022 0.000 0.879 165 D CB -0.859 39.933 40.800 -0.013 0.000 0.921 165 D HN 0.464 8.785 8.370 -0.060 0.013 0.510 166 R N -2.663 117.842 120.500 0.008 0.000 2.359 166 R HA 0.204 nan 4.340 nan 0.000 0.231 166 R C -0.976 175.562 176.300 0.396 0.000 0.913 166 R CA -0.449 55.711 56.100 0.100 0.000 1.075 166 R CB 0.624 30.791 30.300 -0.221 0.000 1.087 166 R HN -0.687 7.362 8.270 -0.115 0.152 0.515 167 T N 0.944 115.669 114.554 0.286 0.000 2.829 167 T HA 0.530 nan 4.350 nan 0.000 0.280 167 T C -1.401 173.188 174.700 -0.184 0.000 0.999 167 T CA -0.490 61.711 62.100 0.169 0.000 0.983 167 T CB 1.331 70.265 68.868 0.110 0.000 0.968 167 T HN -0.510 7.650 8.240 0.171 0.182 0.446 168 K N 6.948 127.053 120.400 -0.492 0.000 2.545 168 K HA 0.402 nan 4.320 nan 0.000 0.252 168 K C -2.230 173.950 176.600 -0.700 0.000 0.948 168 K CA -0.927 54.837 56.287 -0.871 0.000 0.827 168 K CB 3.328 34.836 32.500 -1.652 0.000 1.128 168 K HN 0.497 8.561 8.250 -0.310 0.000 0.429 169 V N 5.332 124.884 119.914 -0.604 0.000 2.435 169 V HA 0.609 nan 4.120 nan 0.000 0.290 169 V C -0.502 175.265 176.094 -0.545 0.000 1.030 169 V CA -1.057 60.988 62.300 -0.425 0.000 0.881 169 V CB 0.893 32.628 31.823 -0.147 0.000 0.983 169 V HN 0.276 8.123 8.190 -0.570 0.000 0.445 170 F N 6.776 126.645 119.950 -0.134 0.000 2.325 170 F HA 0.305 nan 4.527 nan 0.000 0.369 170 F C -1.616 174.300 175.800 0.195 0.000 1.095 170 F CA -1.565 56.461 58.000 0.043 0.000 1.082 170 F CB 1.478 40.526 39.000 0.080 0.000 1.289 170 F HN 0.938 9.194 8.300 -0.073 0.000 0.462 171 c N 5.640 124.467 118.600 0.377 0.000 2.344 171 c HA 0.326 nan 4.570 nan 0.000 0.326 171 c C -1.028 173.290 174.090 0.379 0.000 1.201 171 c CA -1.341 55.233 56.329 0.408 0.000 1.410 171 c CB 0.869 43.525 42.510 0.243 0.000 2.070 171 c HN 0.466 8.851 8.230 0.259 0.000 0.445 172 N N 6.827 125.793 118.700 0.443 0.000 2.508 172 N HA 0.066 nan 4.740 nan 0.000 0.264 172 N C 0.174 175.775 175.510 0.151 0.000 1.216 172 N CA 0.012 53.184 53.050 0.204 0.000 0.943 172 N CB 1.360 39.850 38.487 0.006 0.000 1.113 172 N HN 0.322 9.107 8.380 0.674 0.000 0.447 173 T N 1.206 115.818 114.554 0.097 0.000 2.888 173 T HA -0.079 nan 4.350 nan 0.000 0.301 173 T C 0.966 175.704 174.700 0.064 0.000 1.001 173 T CA 2.265 64.409 62.100 0.074 0.000 1.147 173 T CB 0.086 68.986 68.868 0.053 0.000 0.931 173 T HN 0.335 8.625 8.240 0.084 0.000 0.541 174 G N 7.299 116.137 108.800 0.064 0.000 2.175 174 G HA2 -0.343 nan 3.960 nan 0.000 0.244 174 G HA3 -0.343 nan 3.960 nan 0.000 0.244 174 G C -1.201 173.745 174.900 0.076 0.000 0.982 174 G CA -0.279 44.854 45.100 0.056 0.000 0.641 174 G HN 0.400 8.729 8.290 0.066 0.000 0.527 175 D N 1.821 122.291 120.400 0.117 0.000 2.422 175 D HA 0.185 nan 4.640 nan 0.000 0.227 175 D C 0.982 177.346 176.300 0.107 0.000 1.190 175 D CA -1.670 52.431 54.000 0.169 0.000 0.905 175 D CB -0.430 40.566 40.800 0.326 0.000 1.034 175 D HN -0.427 7.955 8.370 0.125 0.062 0.507 176 L N 5.059 126.310 121.223 0.048 0.000 2.187 176 L HA -0.371 nan 4.340 nan 0.000 0.213 176 L C 1.379 178.238 176.870 -0.018 0.000 1.100 176 L CA 2.442 57.287 54.840 0.008 0.000 0.765 176 L CB -0.492 41.562 42.059 -0.009 0.000 0.904 176 L HN -0.078 8.180 8.230 0.048 0.000 0.437 177 V N -5.555 114.329 119.914 -0.050 0.000 2.913 177 V HA -0.174 nan 4.120 nan 0.000 0.260 177 V C 1.759 177.844 176.094 -0.015 0.000 1.098 177 V CA 2.519 64.776 62.300 -0.073 0.000 1.121 177 V CB -1.286 30.434 31.823 -0.172 0.000 0.714 177 V HN -0.485 7.828 8.190 -0.067 -0.163 0.487 178 c N -0.045 118.583 118.600 0.048 0.000 2.539 178 c HA 0.020 nan 4.570 nan 0.000 0.268 178 c C 1.060 175.156 174.090 0.010 0.000 1.395 178 c CA 1.967 58.327 56.329 0.052 0.000 1.757 178 c CB -1.317 41.272 42.510 0.132 0.000 1.851 178 c HN 0.138 8.268 8.230 0.078 0.147 0.545 179 T N -4.144 110.412 114.554 0.003 0.000 3.248 179 T HA 0.292 nan 4.350 nan 0.000 0.271 179 T C 0.685 175.371 174.700 -0.024 0.000 1.005 179 T CA -0.997 61.099 62.100 -0.007 0.000 0.902 179 T CB -0.828 68.045 68.868 0.008 0.000 1.102 179 T HN -0.359 7.727 8.240 0.008 0.159 0.548 180 G N 1.274 110.048 108.800 -0.044 0.000 2.157 180 G HA2 -0.358 nan 3.960 nan 0.000 0.239 180 G HA3 -0.358 nan 3.960 nan 0.000 0.239 180 G C -0.798 174.075 174.900 -0.045 0.000 0.982 180 G CA -0.022 45.048 45.100 -0.050 0.000 0.650 180 G HN -0.371 7.828 8.290 -0.052 0.060 0.527 181 S N -0.129 115.545 115.700 -0.043 0.000 2.718 181 S HA 0.302 nan 4.470 nan 0.000 0.300 181 S C -0.502 174.062 174.600 -0.060 0.000 1.117 181 S CA -1.280 56.894 58.200 -0.043 0.000 1.002 181 S CB 1.803 64.983 63.200 -0.032 0.000 1.092 181 S HN -0.424 7.818 8.310 -0.041 0.043 0.542 182 L N 1.551 122.740 121.223 -0.057 0.000 3.014 182 L HA 0.228 nan 4.340 nan 0.000 0.263 182 L C -0.780 176.047 176.870 -0.073 0.000 1.207 182 L CA -0.525 54.273 54.840 -0.070 0.000 1.017 182 L CB 0.703 42.732 42.059 -0.050 0.000 1.360 182 L HN 0.369 8.573 8.230 -0.044 0.000 0.560 183 I N 1.289 121.820 120.570 -0.064 0.000 2.474 183 I HA -0.050 nan 4.170 nan 0.000 0.287 183 I C -0.230 175.841 176.117 -0.076 0.000 1.048 183 I CA -0.752 60.518 61.300 -0.049 0.000 1.383 183 I CB 0.134 38.118 38.000 -0.027 0.000 1.412 183 I HN -0.436 7.670 8.210 -0.058 0.069 0.531 184 V N 6.988 126.873 119.914 -0.047 0.000 2.318 184 V HA 0.091 nan 4.120 nan 0.000 0.271 184 V C -1.025 175.093 176.094 0.039 0.000 1.030 184 V CA -0.330 61.953 62.300 -0.027 0.000 0.844 184 V CB 0.042 31.887 31.823 0.037 0.000 1.015 184 V HN 0.201 8.378 8.190 -0.023 0.000 0.460 185 A N 7.832 130.689 122.820 0.061 0.000 2.309 185 A HA 0.419 nan 4.320 nan 0.000 0.317 185 A C -0.063 177.588 177.584 0.112 0.000 1.134 185 A CA -1.254 50.826 52.037 0.072 0.000 0.866 185 A CB 1.902 20.932 19.000 0.052 0.000 1.329 185 A HN 0.058 8.241 8.150 0.055 0.000 0.477 186 A N -0.996 121.869 122.820 0.076 0.000 1.917 186 A HA -0.173 nan 4.320 nan 0.000 0.219 186 A C -0.440 177.179 177.584 0.058 0.000 1.182 186 A CA 3.971 56.046 52.037 0.064 0.000 0.633 186 A CB -2.325 16.694 19.000 0.032 0.000 0.819 186 A HN 0.697 8.881 8.150 0.056 0.000 0.448 187 P HA -0.179 nan 4.420 nan 0.000 0.222 187 P C 1.151 178.467 177.300 0.027 0.000 1.147 187 P CA 2.280 65.381 63.100 0.002 0.000 0.790 187 P CB -0.313 31.406 31.700 0.032 0.000 0.780 188 H N -0.602 118.525 119.070 0.094 0.000 2.524 188 H HA -0.129 nan 4.556 nan 0.000 0.282 188 H C 0.368 175.907 175.328 0.353 0.000 1.016 188 H CA 2.741 58.970 56.048 0.301 0.000 1.270 188 H CB 0.129 30.046 29.762 0.258 0.000 1.394 188 H HN -0.174 8.115 8.280 0.267 0.151 0.568 189 L N -3.568 117.741 121.223 0.143 0.000 2.818 189 L HA 0.217 nan 4.340 nan 0.000 0.243 189 L C -0.500 176.324 176.870 -0.078 0.000 1.185 189 L CA -1.144 53.733 54.840 0.062 0.000 0.988 189 L CB -0.635 41.472 42.059 0.081 0.000 1.292 189 L HN -0.476 7.658 8.230 0.126 0.172 0.519 190 A N -1.492 121.189 122.820 -0.232 0.000 2.793 190 A HA 0.335 nan 4.320 nan 0.000 0.301 190 A C -0.234 177.096 177.584 -0.422 0.000 1.172 190 A CA 0.042 51.905 52.037 -0.289 0.000 0.973 190 A CB 0.015 18.869 19.000 -0.243 0.000 1.164 190 A HN -0.824 6.972 8.150 -0.316 0.164 0.542 191 Y N -2.694 117.514 120.300 -0.152 0.000 2.457 191 Y HA -0.003 nan 4.550 nan 0.000 0.263 191 Y C 1.336 177.054 175.900 -0.304 0.000 1.164 191 Y CA -0.427 57.553 58.100 -0.200 0.000 1.274 191 Y CB -0.206 38.090 38.460 -0.273 0.000 1.097 191 Y HN -0.098 8.075 8.280 -0.177 0.000 0.523 192 G N 1.207 109.904 108.800 -0.171 0.000 2.553 192 G HA2 -0.360 nan 3.960 nan 0.000 0.218 192 G HA3 -0.360 nan 3.960 nan 0.000 0.218 192 G C -1.199 173.615 174.900 -0.144 0.000 1.195 192 G CA 2.584 47.577 45.100 -0.180 0.000 0.779 192 G HN 0.614 8.751 8.290 -0.171 0.051 0.577 193 P HA -0.161 nan 4.420 nan 0.000 0.216 193 P C 1.161 178.418 177.300 -0.071 0.000 1.150 193 P CA 2.673 65.732 63.100 -0.068 0.000 0.837 193 P CB -0.293 31.382 31.700 -0.042 0.000 0.786 194 D N -2.392 117.958 120.400 -0.083 0.000 2.117 194 D HA -0.245 nan 4.640 nan 0.000 0.198 194 D C 1.770 177.970 176.300 -0.167 0.000 0.982 194 D CA 3.256 57.149 54.000 -0.179 0.000 0.828 194 D CB -0.729 39.908 40.800 -0.272 0.000 0.967 194 D HN -0.661 7.675 8.370 -0.057 0.000 0.464 195 A N -1.311 121.402 122.820 -0.178 0.000 2.015 195 A HA -0.180 nan 4.320 nan 0.000 0.219 195 A C 1.025 178.544 177.584 -0.109 0.000 1.163 195 A CA 2.295 54.224 52.037 -0.180 0.000 0.646 195 A CB -0.441 18.305 19.000 -0.425 0.000 0.806 195 A HN -0.284 7.728 8.150 -0.231 0.000 0.448 196 R N -4.163 116.274 120.500 -0.105 0.000 2.161 196 R HA -0.046 nan 4.340 nan 0.000 0.213 196 R C 0.675 176.948 176.300 -0.046 0.000 1.055 196 R CA 1.961 58.016 56.100 -0.076 0.000 0.996 196 R CB 0.663 30.920 30.300 -0.072 0.000 0.901 196 R HN -0.466 7.596 8.270 -0.119 0.137 0.456 197 G N -2.772 106.009 108.800 -0.031 0.000 2.451 197 G HA2 0.561 nan 3.960 nan 0.000 0.188 197 G HA3 0.561 nan 3.960 nan 0.000 0.188 197 G C -2.083 172.844 174.900 0.045 0.000 1.512 197 G CA 0.683 45.785 45.100 0.002 0.000 0.679 197 G HN -0.417 7.844 8.290 -0.048 0.000 0.640 198 P HA -0.156 nan 4.420 nan 0.000 0.216 198 P C 1.126 178.596 177.300 0.285 0.000 1.150 198 P CA 2.362 65.581 63.100 0.199 0.000 0.837 198 P CB -0.237 31.648 31.700 0.309 0.000 0.786 199 A N -1.350 121.541 122.820 0.117 0.000 1.841 199 A HA -0.097 nan 4.320 nan 0.000 0.214 199 A C -0.881 176.844 177.584 0.235 0.000 1.195 199 A CA 4.806 56.972 52.037 0.215 0.000 0.611 199 A CB -2.645 16.437 19.000 0.137 0.000 0.835 199 A HN 0.362 8.475 8.150 -0.060 0.000 0.443 200 P HA -0.219 nan 4.420 nan 0.000 0.218 200 P C 1.592 178.933 177.300 0.070 0.000 1.149 200 P CA 2.576 65.701 63.100 0.041 0.000 0.817 200 P CB -0.587 31.090 31.700 -0.039 0.000 0.785 201 E N -0.481 119.780 120.200 0.101 0.000 2.058 201 E HA -0.365 nan 4.350 nan 0.000 0.194 201 E C 1.989 178.680 176.600 0.151 0.000 0.997 201 E CA 3.228 59.686 56.400 0.096 0.000 0.801 201 E CB -0.219 29.547 29.700 0.110 0.000 0.746 201 E HN -0.282 8.132 8.360 0.105 0.009 0.450 202 F N 0.646 120.651 119.950 0.091 0.000 2.102 202 F HA -0.354 nan 4.527 nan 0.000 0.298 202 F C 1.465 177.319 175.800 0.091 0.000 1.105 202 F CA 3.479 61.536 58.000 0.095 0.000 1.239 202 F CB 0.228 39.306 39.000 0.131 0.000 0.991 202 F HN -0.252 8.287 8.300 0.398 0.000 0.474 203 L N -1.351 119.980 121.223 0.180 0.000 2.042 203 L HA -0.509 nan 4.340 nan 0.000 0.210 203 L C 2.232 179.129 176.870 0.045 0.000 1.076 203 L CA 3.539 58.427 54.840 0.079 0.000 0.749 203 L CB -0.353 41.791 42.059 0.141 0.000 0.893 203 L HN -0.223 8.214 8.230 0.345 0.000 0.432 204 I N -1.706 118.897 120.570 0.055 0.000 2.226 204 I HA -0.610 nan 4.170 nan 0.000 0.245 204 I C 1.793 177.932 176.117 0.037 0.000 1.100 204 I CA 4.456 65.797 61.300 0.070 0.000 1.374 204 I CB -0.376 37.558 38.000 -0.110 0.000 1.057 204 I HN 0.294 8.531 8.210 0.045 0.000 0.413 205 E N 0.529 120.702 120.200 -0.044 0.000 2.077 205 E HA -0.406 nan 4.350 nan 0.000 0.193 205 E C 2.514 179.042 176.600 -0.121 0.000 0.989 205 E CA 3.553 59.909 56.400 -0.074 0.000 0.800 205 E CB -0.162 29.488 29.700 -0.084 0.000 0.746 205 E HN -0.276 8.058 8.360 -0.043 0.000 0.452 206 K N -1.821 118.433 120.400 -0.244 0.000 2.148 206 K HA -0.205 nan 4.320 nan 0.000 0.204 206 K C 2.811 179.356 176.600 -0.091 0.000 1.050 206 K CA 2.190 58.332 56.287 -0.242 0.000 0.942 206 K CB -0.354 31.892 32.500 -0.422 0.000 0.724 206 K HN -0.101 7.946 8.250 -0.339 0.000 0.446 207 V N 0.179 120.084 119.914 -0.015 0.000 2.323 207 V HA -0.363 nan 4.120 nan 0.000 0.244 207 V C 1.951 178.063 176.094 0.031 0.000 1.041 207 V CA 4.329 66.640 62.300 0.019 0.000 1.025 207 V CB -0.590 31.275 31.823 0.069 0.000 0.656 207 V HN 0.049 8.242 8.190 0.004 0.000 0.451 208 R N -1.356 119.189 120.500 0.076 0.000 2.152 208 R HA -0.325 nan 4.340 nan 0.000 0.232 208 R C 2.385 178.690 176.300 0.009 0.000 1.117 208 R CA 3.343 59.477 56.100 0.058 0.000 0.981 208 R CB -0.416 29.919 30.300 0.059 0.000 0.870 208 R HN 0.250 8.581 8.270 0.102 0.000 0.451 209 A N -0.667 122.143 122.820 -0.017 0.000 1.933 209 A HA -0.167 nan 4.320 nan 0.000 0.218 209 A C 1.277 178.845 177.584 -0.026 0.000 1.175 209 A CA 2.900 54.919 52.037 -0.029 0.000 0.628 209 A CB -0.371 18.597 19.000 -0.052 0.000 0.814 209 A HN -0.070 7.949 8.150 -0.027 0.114 0.444 210 V N -6.498 113.399 119.914 -0.027 0.000 3.125 210 V HA 0.069 nan 4.120 nan 0.000 0.249 210 V C 1.481 177.560 176.094 -0.024 0.000 1.113 210 V CA 1.281 63.565 62.300 -0.027 0.000 1.106 210 V CB 0.122 31.927 31.823 -0.031 0.000 0.768 210 V HN -0.575 7.589 8.190 -0.029 0.009 0.468 211 R N -1.321 119.166 120.500 -0.021 0.000 2.223 211 R HA 0.095 nan 4.340 nan 0.000 0.198 211 R C 0.912 177.207 176.300 -0.008 0.000 0.984 211 R CA 0.345 56.432 56.100 -0.023 0.000 1.018 211 R CB 1.035 31.312 30.300 -0.038 0.000 0.945 211 R HN 0.231 8.491 8.270 -0.016 0.000 0.479 212 G N -0.557 108.245 108.800 0.002 0.000 2.498 212 G HA2 -0.362 nan 3.960 nan 0.000 0.251 212 G HA3 -0.362 nan 3.960 nan 0.000 0.251 212 G C -1.743 173.170 174.900 0.022 0.000 1.170 212 G CA -0.005 45.099 45.100 0.007 0.000 0.944 212 G HN 0.195 8.381 8.290 0.002 0.105 0.567 213 S N 0.000 115.711 115.700 0.018 0.000 2.498 213 S HA 0.000 nan 4.470 nan 0.000 0.327 213 S CA 0.000 58.216 58.200 0.027 0.000 1.107 213 S CB 0.000 63.210 63.200 0.017 0.000 0.593 213 S HN 0.000 8.316 8.310 0.009 0.000 0.517