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 1g8w_1_C DATA FIRST_RESID 1 DATA SEQUENCE SNDIYFNFQR FNETNLILQR DASVSSSGQL RLTNLNGNGE PRVGSLGRAF DATA SEQUENCE YSAPIQIWDN TTGTVASFAT SFTFNIQVPN NAGPADGLAF ALVPVGSQPK DATA SEQUENCE DKGGFLGLFD GSNSNFHTVA VEFDTLYNKD WDPTERHIGI DVNSIRSIKT DATA SEQUENCE TRWDFVNGEN AEVLITYDSS TNLLVASLVY PSQKTSFIVS DTVDLKSVLP DATA SEQUENCE EWVSVGFSAT TGINKGNVET NDVLSWSFAS KLS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.618 174.600 0.031 0.000 1.055 1 S CA 0.000 58.214 58.200 0.023 0.000 1.107 1 S CB 0.000 63.209 63.200 0.015 0.000 0.593 2 N N 2.494 121.214 118.700 0.034 0.000 2.609 2 N HA 0.291 5.019 4.740 -0.020 0.000 0.234 2 N C -1.383 174.158 175.510 0.052 0.000 1.001 2 N CA -0.597 52.481 53.050 0.047 0.000 0.926 2 N CB 0.683 39.197 38.487 0.045 0.000 1.130 2 N HN 0.477 nan 8.380 nan 0.000 0.510 3 D N 1.564 121.999 120.400 0.059 0.000 2.340 3 D HA 0.479 5.108 4.640 -0.020 0.000 0.251 3 D C -0.270 176.091 176.300 0.101 0.000 1.080 3 D CA -0.220 53.818 54.000 0.063 0.000 0.971 3 D CB 1.965 42.789 40.800 0.040 0.000 1.137 3 D HN 0.240 nan 8.370 nan 0.000 0.475 4 I N 0.437 121.074 120.570 0.112 0.000 2.722 4 I HA 0.445 4.603 4.170 -0.020 0.000 0.292 4 I C -2.328 173.867 176.117 0.130 0.000 1.267 4 I CA -0.782 60.612 61.300 0.157 0.000 1.036 4 I CB 1.938 40.070 38.000 0.219 0.000 1.281 4 I HN 0.362 nan 8.210 nan 0.000 0.423 5 Y N 8.354 128.628 120.300 -0.044 0.000 2.436 5 Y HA 0.706 5.245 4.550 -0.017 0.000 0.327 5 Y C -2.190 173.618 175.900 -0.154 0.000 1.138 5 Y CA -1.173 56.809 58.100 -0.196 0.000 1.042 5 Y CB 1.413 39.781 38.460 -0.155 0.000 1.302 5 Y HN 0.557 nan 8.280 nan 0.000 0.439 6 F N 2.929 122.151 119.950 -1.214 0.000 2.645 6 F HA 0.744 5.261 4.527 -0.016 0.000 0.310 6 F C -1.895 173.016 175.800 -1.483 0.000 1.102 6 F CA -1.344 55.864 58.000 -1.319 0.000 0.952 6 F CB 1.841 40.145 39.000 -1.160 0.000 1.326 6 F HN 0.470 nan 8.300 nan 0.000 0.456 7 N N 1.207 119.392 118.700 -0.859 0.000 2.519 7 N HA 0.526 5.254 4.740 -0.020 0.000 0.291 7 N C -2.414 172.885 175.510 -0.351 0.000 1.107 7 N CA -0.453 52.262 53.050 -0.559 0.000 0.904 7 N CB 1.070 39.389 38.487 -0.281 0.000 1.500 7 N HN 0.539 nan 8.380 nan 0.000 0.510 8 F N 1.935 121.823 119.950 -0.102 0.000 2.375 8 F HA 0.408 4.923 4.527 -0.021 0.000 0.361 8 F C 1.341 177.018 175.800 -0.206 0.000 1.117 8 F CA -0.633 57.213 58.000 -0.257 0.000 1.037 8 F CB 2.056 40.702 39.000 -0.590 0.000 1.192 8 F HN 0.542 nan 8.300 nan 0.000 0.452 9 Q N 0.678 120.518 119.800 0.067 0.000 2.319 9 Q HA 0.174 4.502 4.340 -0.020 0.000 0.202 9 Q C 0.091 176.132 176.000 0.068 0.000 0.896 9 Q CA 0.005 55.855 55.803 0.079 0.000 0.942 9 Q CB 0.961 29.747 28.738 0.080 0.000 1.083 9 Q HN 0.309 nan 8.270 nan 0.000 0.510 10 R N -0.304 120.187 120.500 -0.014 0.000 2.572 10 R HA 0.327 4.655 4.340 -0.020 0.000 0.273 10 R C -1.937 174.300 176.300 -0.105 0.000 1.168 10 R CA -0.606 55.513 56.100 0.032 0.000 1.021 10 R CB -0.097 30.230 30.300 0.045 0.000 1.249 10 R HN 0.071 nan 8.270 nan 0.000 0.423 11 F N 2.656 122.627 119.950 0.035 0.000 2.370 11 F HA 0.622 5.135 4.527 -0.023 0.000 0.324 11 F C 1.282 177.031 175.800 -0.086 0.000 1.116 11 F CA -0.191 57.777 58.000 -0.055 0.000 1.123 11 F CB 1.157 40.154 39.000 -0.004 0.000 1.238 11 F HN 0.559 nan 8.300 nan 0.000 0.536 12 N N 0.721 119.443 118.700 0.036 0.000 2.367 12 N HA 0.042 4.770 4.740 -0.020 0.000 0.278 12 N C 0.106 175.605 175.510 -0.019 0.000 1.117 12 N CA -0.344 52.700 53.050 -0.009 0.000 0.867 12 N CB 1.772 40.220 38.487 -0.066 0.000 1.649 12 N HN 0.712 nan 8.380 nan 0.000 0.479 13 E N 1.227 121.423 120.200 -0.006 0.000 2.478 13 E HA -0.099 4.239 4.350 -0.020 0.000 0.198 13 E C 1.179 177.760 176.600 -0.031 0.000 1.046 13 E CA 1.077 57.471 56.400 -0.010 0.000 0.870 13 E CB -0.541 29.154 29.700 -0.008 0.000 0.818 13 E HN 0.715 nan 8.360 nan 0.000 0.527 14 T N 0.565 115.090 114.554 -0.048 0.000 3.035 14 T HA -0.106 4.233 4.350 -0.020 0.000 0.268 14 T C 1.122 175.776 174.700 -0.078 0.000 1.109 14 T CA 1.050 63.117 62.100 -0.055 0.000 1.119 14 T CB -0.393 68.446 68.868 -0.049 0.000 0.900 14 T HN 0.234 nan 8.240 nan 0.000 0.503 15 N N 0.288 118.926 118.700 -0.104 0.000 2.416 15 N HA 0.305 5.033 4.740 -0.020 0.000 0.267 15 N C -0.875 174.564 175.510 -0.118 0.000 1.294 15 N CA -0.516 52.448 53.050 -0.143 0.000 0.891 15 N CB 0.093 38.502 38.487 -0.130 0.000 1.238 15 N HN 0.279 nan 8.380 nan 0.000 0.508 16 L N 0.509 121.704 121.223 -0.046 0.000 2.388 16 L HA 0.596 4.924 4.340 -0.020 0.000 0.264 16 L C -0.682 176.211 176.870 0.039 0.000 0.998 16 L CA -0.801 54.069 54.840 0.049 0.000 0.817 16 L CB 2.394 44.507 42.059 0.090 0.000 1.338 16 L HN 0.057 nan 8.230 nan 0.000 0.414 17 I N 4.212 124.841 120.570 0.099 0.000 2.328 17 I HA 0.356 4.514 4.170 -0.020 0.000 0.287 17 I C -0.711 175.465 176.117 0.099 0.000 1.012 17 I CA -0.377 60.984 61.300 0.103 0.000 1.195 17 I CB 0.792 38.895 38.000 0.172 0.000 1.350 17 I HN 0.272 nan 8.210 nan 0.000 0.464 18 L N 6.890 128.139 121.223 0.042 0.000 2.309 18 L HA 0.503 4.831 4.340 -0.020 0.000 0.282 18 L C -0.322 176.558 176.870 0.016 0.000 1.036 18 L CA -0.582 54.260 54.840 0.004 0.000 0.806 18 L CB 1.313 43.361 42.059 -0.017 0.000 1.220 18 L HN 0.551 nan 8.230 nan 0.000 0.429 19 Q N 3.406 123.206 119.800 -0.000 0.000 2.337 19 Q HA 0.512 4.840 4.340 -0.020 0.000 0.270 19 Q C -0.502 175.488 176.000 -0.017 0.000 1.043 19 Q CA -0.834 54.977 55.803 0.013 0.000 0.794 19 Q CB 2.711 31.485 28.738 0.061 0.000 1.281 19 Q HN 0.508 nan 8.270 nan 0.000 0.446 20 R N 0.912 121.405 120.500 -0.012 0.000 3.982 20 R HA -0.211 4.117 4.340 -0.020 0.000 0.360 20 R C 0.156 176.439 176.300 -0.028 0.000 0.241 20 R CA 1.708 57.797 56.100 -0.019 0.000 1.177 20 R CB -1.383 28.904 30.300 -0.021 0.000 1.024 20 R HN 0.830 nan 8.270 nan 0.000 0.550 21 D N 1.759 122.138 120.400 -0.035 0.000 2.378 21 D HA 0.152 4.781 4.640 -0.020 0.000 0.227 21 D C 0.625 176.892 176.300 -0.055 0.000 1.012 21 D CA 0.948 54.925 54.000 -0.039 0.000 0.905 21 D CB -0.285 40.494 40.800 -0.036 0.000 0.895 21 D HN 0.519 nan 8.370 nan 0.000 0.532 22 A N 0.903 123.681 122.820 -0.069 0.000 2.498 22 A HA 0.408 4.716 4.320 -0.020 0.000 0.239 22 A C 0.708 178.246 177.584 -0.076 0.000 1.068 22 A CA 0.075 52.055 52.037 -0.094 0.000 0.766 22 A CB 0.263 19.194 19.000 -0.115 0.000 1.003 22 A HN 0.196 nan 8.150 nan 0.000 0.497 23 S N -0.225 115.421 115.700 -0.089 0.000 2.595 23 S HA 0.542 5.000 4.470 -0.020 0.000 0.270 23 S C -1.250 173.304 174.600 -0.078 0.000 1.145 23 S CA -0.674 57.486 58.200 -0.066 0.000 0.825 23 S CB 0.963 64.134 63.200 -0.048 0.000 1.107 23 S HN 1.116 nan 8.310 nan 0.000 0.461 24 V N 3.007 122.893 119.914 -0.046 0.000 2.357 24 V HA 0.627 4.735 4.120 -0.020 0.000 0.284 24 V C 0.867 176.955 176.094 -0.011 0.000 1.018 24 V CA -0.237 62.044 62.300 -0.031 0.000 0.841 24 V CB 0.982 32.815 31.823 0.015 0.000 0.991 24 V HN 1.139 nan 8.190 nan 0.000 0.437 25 S N 3.590 119.283 115.700 -0.011 0.000 2.580 25 S HA 0.041 4.499 4.470 -0.020 0.000 0.266 25 S C 1.554 176.164 174.600 0.018 0.000 1.354 25 S CA 0.186 58.387 58.200 0.001 0.000 1.008 25 S CB 0.895 64.097 63.200 0.003 0.000 0.898 25 S HN 1.073 nan 8.310 nan 0.000 0.555 26 S N 0.625 116.334 115.700 0.015 0.000 2.442 26 S HA -0.115 4.343 4.470 -0.020 0.000 0.236 26 S C 1.630 176.247 174.600 0.029 0.000 1.007 26 S CA 0.799 59.011 58.200 0.019 0.000 0.965 26 S CB -1.131 62.078 63.200 0.014 0.000 0.773 26 S HN 1.102 nan 8.310 nan 0.000 0.504 27 S N 0.407 116.128 115.700 0.034 0.000 2.650 27 S HA 0.473 4.931 4.470 -0.020 0.000 0.219 27 S C 1.407 176.049 174.600 0.069 0.000 0.960 27 S CA 0.151 58.378 58.200 0.045 0.000 0.925 27 S CB -0.581 62.644 63.200 0.042 0.000 0.775 27 S HN 1.422 nan 8.310 nan 0.000 0.525 28 G N 0.609 109.457 108.800 0.079 0.000 2.137 28 G HA2 -0.230 3.718 3.960 -0.020 0.000 0.237 28 G HA3 -0.230 3.718 3.960 -0.020 0.000 0.237 28 G C -0.313 174.715 174.900 0.213 0.000 1.002 28 G CA -0.101 45.080 45.100 0.135 0.000 0.702 28 G HN 0.603 nan 8.290 nan 0.000 0.515 29 Q N -0.935 118.934 119.800 0.116 0.000 2.245 29 Q HA 0.640 4.968 4.340 -0.020 0.000 0.256 29 Q C -0.180 175.749 176.000 -0.119 0.000 0.942 29 Q CA -1.057 54.779 55.803 0.055 0.000 0.896 29 Q CB 2.135 30.884 28.738 0.019 0.000 1.272 29 Q HN 0.290 nan 8.270 nan 0.000 0.442 30 L N 3.452 124.422 121.223 -0.422 0.000 2.295 30 L HA 0.215 4.543 4.340 -0.020 0.000 0.288 30 L C -0.769 175.878 176.870 -0.372 0.000 1.079 30 L CA 0.380 54.871 54.840 -0.581 0.000 0.830 30 L CB 0.149 41.480 42.059 -1.215 0.000 1.200 30 L HN 0.457 nan 8.230 nan 0.000 0.438 31 R N 6.110 126.470 120.500 -0.232 0.000 2.233 31 R HA 0.250 4.578 4.340 -0.020 0.000 0.334 31 R C 0.742 176.942 176.300 -0.166 0.000 1.037 31 R CA -0.449 55.551 56.100 -0.167 0.000 0.920 31 R CB 0.821 31.061 30.300 -0.099 0.000 1.137 31 R HN 0.762 nan 8.270 nan 0.000 0.492 32 L N 1.062 122.170 121.223 -0.191 0.000 2.141 32 L HA -0.082 4.247 4.340 -0.020 0.000 0.209 32 L C 1.193 177.994 176.870 -0.115 0.000 1.094 32 L CA 1.205 55.942 54.840 -0.173 0.000 0.763 32 L CB -0.248 41.691 42.059 -0.201 0.000 0.908 32 L HN 0.606 nan 8.230 nan 0.000 0.437 33 T N -4.050 110.450 114.554 -0.091 0.000 2.908 33 T HA 0.341 4.679 4.350 -0.020 0.000 0.290 33 T C 0.145 174.817 174.700 -0.046 0.000 1.034 33 T CA -0.968 61.096 62.100 -0.060 0.000 1.010 33 T CB 2.015 70.855 68.868 -0.047 0.000 1.068 33 T HN -0.129 nan 8.240 nan 0.000 0.481 34 N N 0.506 119.185 118.700 -0.034 0.000 2.229 34 N HA 0.322 5.050 4.740 -0.020 0.000 0.242 34 N C -0.678 174.821 175.510 -0.017 0.000 1.327 34 N CA -0.119 52.916 53.050 -0.025 0.000 0.896 34 N CB 0.021 38.496 38.487 -0.019 0.000 1.129 34 N HN 0.589 nan 8.380 nan 0.000 0.490 35 L N 1.530 122.745 121.223 -0.012 0.000 2.464 35 L HA 0.227 4.555 4.340 -0.020 0.000 0.266 35 L C 0.846 177.713 176.870 -0.005 0.000 0.965 35 L CA -0.716 54.120 54.840 -0.007 0.000 0.833 35 L CB 1.932 43.987 42.059 -0.006 0.000 1.296 35 L HN 0.594 nan 8.230 nan 0.000 0.405 36 N N 1.839 120.538 118.700 -0.002 0.000 2.627 36 N HA -0.072 4.656 4.740 -0.020 0.000 0.196 36 N C 0.889 176.398 175.510 -0.001 0.000 1.268 36 N CA 1.038 54.087 53.050 -0.001 0.000 0.904 36 N CB 0.483 38.970 38.487 0.000 0.000 1.016 36 N HN 0.962 nan 8.380 nan 0.000 0.448 37 G N 1.190 109.989 108.800 -0.002 0.000 2.454 37 G HA2 -0.340 3.608 3.960 -0.020 0.000 0.225 37 G HA3 -0.340 3.608 3.960 -0.020 0.000 0.225 37 G C 0.573 175.473 174.900 0.000 0.000 1.138 37 G CA 0.208 45.307 45.100 -0.001 0.000 0.667 37 G HN 0.574 nan 8.290 nan 0.000 0.512 38 N N 2.109 120.810 118.700 0.001 0.000 2.471 38 N HA 0.334 5.062 4.740 -0.020 0.000 0.205 38 N C 1.571 177.083 175.510 0.004 0.000 1.251 38 N CA 0.657 53.709 53.050 0.003 0.000 0.843 38 N CB -0.099 38.390 38.487 0.003 0.000 1.044 38 N HN 1.447 nan 8.380 nan 0.000 0.461 39 G N 0.874 109.676 108.800 0.004 0.000 2.148 39 G HA2 -0.239 3.709 3.960 -0.020 0.000 0.254 39 G HA3 -0.239 3.709 3.960 -0.020 0.000 0.254 39 G C -0.244 174.660 174.900 0.007 0.000 0.981 39 G CA -0.042 45.061 45.100 0.005 0.000 0.670 39 G HN 0.326 nan 8.290 nan 0.000 0.528 40 E N 0.502 120.706 120.200 0.006 0.000 2.179 40 E HA 0.388 4.726 4.350 -0.020 0.000 0.275 40 E C -2.633 173.970 176.600 0.006 0.000 0.945 40 E CA -2.182 54.222 56.400 0.008 0.000 0.792 40 E CB 1.632 31.337 29.700 0.007 0.000 1.125 40 E HN 0.025 nan 8.360 nan 0.000 0.397 41 P HA -0.045 nan 4.420 nan 0.000 0.260 41 P C 0.053 177.353 177.300 0.001 0.000 1.185 41 P CA 0.428 63.531 63.100 0.004 0.000 0.763 41 P CB 0.309 32.015 31.700 0.009 0.000 0.776 42 R N 2.968 123.466 120.500 -0.003 0.000 2.734 42 R HA 0.175 4.503 4.340 -0.020 0.000 0.266 42 R C -0.440 175.859 176.300 -0.002 0.000 1.044 42 R CA -0.273 55.825 56.100 -0.003 0.000 1.128 42 R CB 0.330 30.627 30.300 -0.006 0.000 1.010 42 R HN 0.195 nan 8.270 nan 0.000 0.461 43 V N 2.746 122.660 119.914 -0.000 0.000 2.607 43 V HA 0.286 4.394 4.120 -0.020 0.000 0.289 43 V C 0.988 177.084 176.094 0.002 0.000 1.053 43 V CA 0.700 63.001 62.300 0.001 0.000 0.996 43 V CB 1.311 33.135 31.823 0.002 0.000 0.995 43 V HN 1.089 nan 8.190 nan 0.000 0.476 44 G N 3.480 112.283 108.800 0.005 0.000 2.249 44 G HA2 -0.238 3.710 3.960 -0.020 0.000 0.273 44 G HA3 -0.238 3.710 3.960 -0.020 0.000 0.273 44 G C 0.282 175.185 174.900 0.005 0.000 1.036 44 G CA 0.528 45.634 45.100 0.010 0.000 0.824 44 G HN 0.914 nan 8.290 nan 0.000 0.504 45 S N -0.972 114.726 115.700 -0.002 0.000 2.586 45 S HA 0.783 5.241 4.470 -0.020 0.000 0.274 45 S C -0.004 174.589 174.600 -0.013 0.000 1.281 45 S CA -0.296 57.898 58.200 -0.010 0.000 1.035 45 S CB 1.209 64.399 63.200 -0.017 0.000 0.962 45 S HN 1.131 nan 8.310 nan 0.000 0.512 46 L N 3.504 124.715 121.223 -0.020 0.000 2.505 46 L HA 0.787 5.115 4.340 -0.020 0.000 0.266 46 L C -0.544 176.300 176.870 -0.043 0.000 0.954 46 L CA -0.182 54.642 54.840 -0.027 0.000 0.852 46 L CB 1.547 43.597 42.059 -0.015 0.000 1.282 46 L HN 0.832 nan 8.230 nan 0.000 0.403 47 G N 4.454 113.214 108.800 -0.065 0.000 2.719 47 G HA2 0.675 4.623 3.960 -0.020 0.000 0.298 47 G HA3 0.675 4.623 3.960 -0.020 0.000 0.298 47 G C -1.801 173.022 174.900 -0.129 0.000 1.411 47 G CA -0.705 44.343 45.100 -0.086 0.000 0.991 47 G HN 0.568 nan 8.290 nan 0.000 0.509 48 R N 0.043 120.453 120.500 -0.149 0.000 2.795 48 R HA 0.846 5.174 4.340 -0.020 0.000 0.275 48 R C -1.008 175.066 176.300 -0.377 0.000 0.981 48 R CA -0.990 54.938 56.100 -0.288 0.000 0.917 48 R CB 2.666 32.852 30.300 -0.189 0.000 1.202 48 R HN 0.799 nan 8.270 nan 0.000 0.469 49 A N 2.139 124.553 122.820 -0.678 0.000 2.488 49 A HA 0.795 5.103 4.320 -0.020 0.000 0.298 49 A C -1.532 175.581 177.584 -0.785 0.000 1.044 49 A CA -0.584 51.163 52.037 -0.483 0.000 0.693 49 A CB 1.038 19.906 19.000 -0.220 0.000 1.272 49 A HN 0.531 nan 8.150 nan 0.000 0.402 50 F N -0.104 119.900 119.950 0.089 0.000 2.629 50 F HA 0.519 5.026 4.527 -0.035 0.000 0.316 50 F C -0.411 175.557 175.800 0.280 0.000 1.081 50 F CA -0.758 57.332 58.000 0.150 0.000 0.954 50 F CB 1.342 40.366 39.000 0.041 0.000 1.337 50 F HN 0.618 nan 8.300 nan 0.000 0.474 51 Y N 1.281 121.836 120.300 0.426 0.000 2.377 51 Y HA 0.188 4.732 4.550 -0.010 0.000 0.330 51 Y C 1.498 177.481 175.900 0.138 0.000 1.108 51 Y CA -0.543 57.685 58.100 0.213 0.000 1.308 51 Y CB 1.282 39.777 38.460 0.059 0.000 1.216 51 Y HN 0.632 nan 8.280 nan 0.000 0.518 52 S N 3.337 118.785 115.700 -0.420 0.000 2.537 52 S HA 0.081 4.539 4.470 -0.020 0.000 0.240 52 S C 0.600 174.985 174.600 -0.358 0.000 0.981 52 S CA 0.299 58.297 58.200 -0.336 0.000 0.948 52 S CB -0.456 62.566 63.200 -0.297 0.000 0.759 52 S HN 0.749 nan 8.310 nan 0.000 0.531 53 A N 2.042 124.548 122.820 -0.524 0.000 2.331 53 A HA 0.755 5.064 4.320 -0.020 0.000 0.320 53 A C -2.798 174.858 177.584 0.119 0.000 1.138 53 A CA -2.141 49.804 52.037 -0.153 0.000 0.790 53 A CB 0.722 19.675 19.000 -0.079 0.000 1.206 53 A HN 0.205 nan 8.150 nan 0.000 0.470 54 P HA 0.270 nan 4.420 nan 0.000 0.269 54 P C -0.649 176.902 177.300 0.418 0.000 1.215 54 P CA 0.026 63.280 63.100 0.257 0.000 0.780 54 P CB 0.454 32.297 31.700 0.238 0.000 0.898 55 I N 1.571 122.337 120.570 0.327 0.000 2.474 55 I HA 0.289 4.447 4.170 -0.020 0.000 0.294 55 I C 0.269 176.334 176.117 -0.086 0.000 1.005 55 I CA -0.629 60.779 61.300 0.180 0.000 1.113 55 I CB 1.476 39.529 38.000 0.089 0.000 1.289 55 I HN 0.370 nan 8.210 nan 0.000 0.436 56 Q N 3.865 123.348 119.800 -0.529 0.000 2.349 56 Q HA 0.253 4.581 4.340 -0.020 0.000 0.254 56 Q C 0.272 176.039 176.000 -0.388 0.000 0.980 56 Q CA -0.224 54.942 55.803 -1.063 0.000 0.924 56 Q CB 1.258 29.003 28.738 -1.653 0.000 1.209 56 Q HN 0.611 nan 8.270 nan 0.000 0.445 57 I N 5.671 126.119 120.570 -0.203 0.000 3.030 57 I HA 0.110 4.268 4.170 -0.020 0.000 0.270 57 I C -0.539 175.724 176.117 0.243 0.000 1.211 57 I CA 0.478 61.831 61.300 0.088 0.000 1.479 57 I CB 0.407 38.509 38.000 0.170 0.000 1.105 57 I HN 0.627 nan 8.210 nan 0.000 0.447 58 W N -0.584 120.639 121.300 -0.129 0.000 3.153 58 W HA 0.388 5.035 4.660 -0.021 0.000 0.316 58 W C -1.984 174.478 176.519 -0.096 0.000 1.255 58 W CA -1.199 56.108 57.345 -0.063 0.000 1.192 58 W CB 0.255 29.719 29.460 0.006 0.000 1.400 58 W HN -0.250 nan 8.180 nan 0.000 0.568 59 D N 1.920 122.277 120.400 -0.072 0.000 2.408 59 D HA 0.154 4.782 4.640 -0.020 0.000 0.243 59 D C 0.211 176.414 176.300 -0.162 0.000 1.075 59 D CA -0.294 53.561 54.000 -0.243 0.000 0.832 59 D CB 1.577 42.330 40.800 -0.078 0.000 1.162 59 D HN 0.480 nan 8.370 nan 0.000 0.515 60 N N 1.653 120.105 118.700 -0.413 0.000 2.494 60 N HA -0.119 4.609 4.740 -0.020 0.000 0.182 60 N C 1.563 177.086 175.510 0.021 0.000 1.076 60 N CA 1.457 54.434 53.050 -0.122 0.000 0.908 60 N CB 0.314 38.669 38.487 -0.222 0.000 0.967 60 N HN 0.482 nan 8.380 nan 0.000 0.449 61 T N -4.484 110.062 114.554 -0.014 0.000 3.009 61 T HA -0.026 4.312 4.350 -0.020 0.000 0.258 61 T C 1.684 176.409 174.700 0.040 0.000 1.063 61 T CA 1.354 63.465 62.100 0.018 0.000 1.139 61 T CB -0.574 68.297 68.868 0.005 0.000 0.890 61 T HN 0.192 nan 8.240 nan 0.000 0.471 62 T N -2.619 111.963 114.554 0.047 0.000 3.022 62 T HA 0.461 4.799 4.350 -0.020 0.000 0.250 62 T C 1.916 176.671 174.700 0.092 0.000 1.060 62 T CA 0.671 62.806 62.100 0.059 0.000 1.013 62 T CB -0.308 68.588 68.868 0.047 0.000 0.982 62 T HN 0.926 nan 8.240 nan 0.000 0.508 63 G N 2.136 111.021 108.800 0.142 0.000 2.166 63 G HA2 -0.274 3.674 3.960 -0.020 0.000 0.260 63 G HA3 -0.274 3.674 3.960 -0.020 0.000 0.260 63 G C 0.258 175.277 174.900 0.198 0.000 0.986 63 G CA 0.651 45.870 45.100 0.199 0.000 0.683 63 G HN 1.182 nan 8.290 nan 0.000 0.527 64 T N -2.236 112.427 114.554 0.181 0.000 2.922 64 T HA 0.728 5.067 4.350 -0.020 0.000 0.285 64 T C 0.029 174.871 174.700 0.236 0.000 1.005 64 T CA -0.365 61.831 62.100 0.160 0.000 1.061 64 T CB 2.869 71.799 68.868 0.102 0.000 1.007 64 T HN 0.770 nan 8.240 nan 0.000 0.502 65 V N 1.105 121.140 119.914 0.203 0.000 2.769 65 V HA 0.759 4.867 4.120 -0.020 0.000 0.312 65 V C 0.540 176.770 176.094 0.226 0.000 1.061 65 V CA -1.281 61.178 62.300 0.264 0.000 0.931 65 V CB 1.628 33.600 31.823 0.247 0.000 1.010 65 V HN 1.327 nan 8.190 nan 0.000 0.433 66 A N 2.348 125.332 122.820 0.273 0.000 2.302 66 A HA 0.727 5.035 4.320 -0.020 0.000 0.285 66 A C 0.247 178.033 177.584 0.336 0.000 1.105 66 A CA -0.204 51.983 52.037 0.250 0.000 0.816 66 A CB 0.573 19.716 19.000 0.238 0.000 1.067 66 A HN 0.754 nan 8.150 nan 0.000 0.489 67 S N 0.036 115.861 115.700 0.209 0.000 2.565 67 S HA 0.792 5.250 4.470 -0.020 0.000 0.290 67 S C -0.716 174.007 174.600 0.205 0.000 1.150 67 S CA -0.238 58.040 58.200 0.128 0.000 1.058 67 S CB 0.671 63.856 63.200 -0.024 0.000 1.032 67 S HN 0.841 nan 8.310 nan 0.000 0.510 68 F N -0.578 119.416 119.950 0.074 0.000 2.686 68 F HA 0.932 5.450 4.527 -0.014 0.000 0.311 68 F C -0.948 174.784 175.800 -0.114 0.000 1.128 68 F CA -1.394 56.543 58.000 -0.105 0.000 0.946 68 F CB 0.877 39.812 39.000 -0.108 0.000 1.336 68 F HN 0.653 nan 8.300 nan 0.000 0.457 69 A N 0.999 123.829 122.820 0.016 0.000 2.547 69 A HA 0.761 5.069 4.320 -0.020 0.000 0.297 69 A C -1.280 176.274 177.584 -0.050 0.000 1.056 69 A CA -0.418 51.612 52.037 -0.012 0.000 0.688 69 A CB 1.640 20.590 19.000 -0.083 0.000 1.282 69 A HN 1.219 nan 8.150 nan 0.000 0.400 70 T N 0.307 114.909 114.554 0.080 0.000 2.916 70 T HA 0.766 5.104 4.350 -0.020 0.000 0.305 70 T C -0.907 173.909 174.700 0.194 0.000 1.119 70 T CA 0.288 62.490 62.100 0.170 0.000 1.008 70 T CB 1.279 70.324 68.868 0.295 0.000 1.129 70 T HN 2.029 nan 8.240 nan 0.000 0.480 71 S N 3.123 119.014 115.700 0.318 0.000 2.548 71 S HA 0.908 5.367 4.470 -0.020 0.000 0.276 71 S C -1.172 173.721 174.600 0.489 0.000 1.129 71 S CA -0.810 57.510 58.200 0.200 0.000 0.931 71 S CB 1.187 64.438 63.200 0.084 0.000 1.068 71 S HN 0.890 nan 8.310 nan 0.000 0.480 72 F N -1.467 118.641 119.950 0.262 0.000 2.668 72 F HA 0.818 5.337 4.527 -0.014 0.000 0.309 72 F C -0.949 174.915 175.800 0.107 0.000 1.117 72 F CA -0.903 57.274 58.000 0.295 0.000 0.951 72 F CB 1.244 40.478 39.000 0.390 0.000 1.323 72 F HN 0.457 nan 8.300 nan 0.000 0.451 73 T N 3.049 117.769 114.554 0.277 0.000 2.786 73 T HA 0.634 4.972 4.350 -0.020 0.000 0.283 73 T C -1.115 173.663 174.700 0.132 0.000 0.992 73 T CA -0.390 61.736 62.100 0.043 0.000 0.954 73 T CB 0.703 69.595 68.868 0.039 0.000 0.934 73 T HN 0.610 nan 8.240 nan 0.000 0.440 74 F N 1.335 121.291 119.950 0.010 0.000 2.598 74 F HA 0.785 5.301 4.527 -0.019 0.000 0.327 74 F C -0.516 175.286 175.800 0.003 0.000 1.057 74 F CA -1.475 56.510 58.000 -0.025 0.000 0.957 74 F CB 1.470 40.428 39.000 -0.069 0.000 1.278 74 F HN 0.355 nan 8.300 nan 0.000 0.484 75 N N 2.537 121.465 118.700 0.379 0.000 2.480 75 N HA 0.379 5.107 4.740 -0.020 0.000 0.289 75 N C -1.990 173.720 175.510 0.334 0.000 1.073 75 N CA -0.259 52.968 53.050 0.294 0.000 0.885 75 N CB 1.587 40.160 38.487 0.143 0.000 1.421 75 N HN 0.786 nan 8.380 nan 0.000 0.503 76 I N 2.279 123.115 120.570 0.444 0.000 2.339 76 I HA 0.257 4.415 4.170 -0.020 0.000 0.290 76 I C 0.011 176.330 176.117 0.336 0.000 0.994 76 I CA -0.549 60.983 61.300 0.387 0.000 1.191 76 I CB 1.847 40.185 38.000 0.562 0.000 1.343 76 I HN 0.399 nan 8.210 nan 0.000 0.458 77 Q N 5.499 125.433 119.800 0.224 0.000 2.340 77 Q HA 0.563 4.891 4.340 -0.020 0.000 0.268 77 Q C -1.653 174.442 176.000 0.157 0.000 1.031 77 Q CA -0.660 55.249 55.803 0.177 0.000 0.804 77 Q CB 2.433 31.235 28.738 0.107 0.000 1.286 77 Q HN 0.506 nan 8.270 nan 0.000 0.448 78 V N 5.760 125.776 119.914 0.171 0.000 2.435 78 V HA 0.519 4.627 4.120 -0.020 0.000 0.290 78 V C -2.012 174.128 176.094 0.077 0.000 1.030 78 V CA -1.584 60.788 62.300 0.120 0.000 0.881 78 V CB 1.106 33.017 31.823 0.146 0.000 0.983 78 V HN 0.805 nan 8.190 nan 0.000 0.445 79 P HA 0.156 nan 4.420 nan 0.000 0.274 79 P C -0.426 176.893 177.300 0.031 0.000 1.231 79 P CA -0.561 62.561 63.100 0.036 0.000 0.790 79 P CB 0.575 32.291 31.700 0.026 0.000 0.951 80 N N 0.975 119.690 118.700 0.024 0.000 2.293 80 N HA -0.086 4.642 4.740 -0.020 0.000 0.253 80 N C 0.961 176.481 175.510 0.016 0.000 1.248 80 N CA 1.626 54.688 53.050 0.019 0.000 0.845 80 N CB -0.848 37.647 38.487 0.013 0.000 1.073 80 N HN 0.720 nan 8.380 nan 0.000 0.464 81 N N -1.026 117.683 118.700 0.014 0.000 2.681 81 N HA 0.070 4.798 4.740 -0.020 0.000 0.259 81 N C -0.175 175.342 175.510 0.011 0.000 1.066 81 N CA 0.894 53.950 53.050 0.011 0.000 0.717 81 N CB -1.676 nan 38.487 nan 0.000 0.885 81 N HN 1.015 nan 8.380 nan 0.000 0.547 82 A N -1.312 121.517 122.820 0.014 0.000 2.586 82 A HA 1.038 5.346 4.320 -0.020 0.000 0.291 82 A C 0.449 178.040 177.584 0.011 0.000 1.062 82 A CA 0.111 52.155 52.037 0.010 0.000 0.666 82 A CB 0.331 19.340 19.000 0.013 0.000 1.281 82 A HN 2.057 nan 8.150 nan 0.000 0.421 83 G N -0.081 108.718 108.800 -0.002 0.000 2.481 83 G HA2 0.711 4.659 3.960 -0.020 0.000 0.315 83 G HA3 0.711 4.659 3.960 -0.020 0.000 0.315 83 G C -3.232 171.640 174.900 -0.048 0.000 1.231 83 G CA -1.779 43.310 45.100 -0.018 0.000 0.968 83 G HN 0.451 nan 8.290 nan 0.000 0.482 84 P HA 0.440 nan 4.420 nan 0.000 0.269 84 P C -0.267 176.944 177.300 -0.148 0.000 1.209 84 P CA 0.291 63.270 63.100 -0.203 0.000 0.776 84 P CB 1.356 32.732 31.700 -0.540 0.000 0.876 85 A N 1.968 124.723 122.820 -0.109 0.000 2.594 85 A HA 0.240 4.548 4.320 -0.020 0.000 0.301 85 A C -0.204 177.357 177.584 -0.038 0.000 1.022 85 A CA -0.430 51.568 52.037 -0.064 0.000 0.738 85 A CB 0.313 19.287 19.000 -0.043 0.000 1.263 85 A HN 0.439 nan 8.150 nan 0.000 0.409 86 D N 0.233 120.621 120.400 -0.020 0.000 2.422 86 D HA 0.416 5.044 4.640 -0.020 0.000 0.218 86 D C 0.860 177.163 176.300 0.004 0.000 1.047 86 D CA 1.814 55.809 54.000 -0.008 0.000 0.885 86 D CB 1.270 42.079 40.800 0.015 0.000 1.035 86 D HN 1.444 nan 8.370 nan 0.000 0.502 87 G N 0.456 109.259 108.800 0.005 0.000 2.359 87 G HA2 0.265 4.213 3.960 -0.020 0.000 0.293 87 G HA3 0.265 4.213 3.960 -0.020 0.000 0.293 87 G C -2.193 172.707 174.900 0.001 0.000 1.300 87 G CA -0.698 44.421 45.100 0.031 0.000 0.888 87 G HN 0.122 nan 8.290 nan 0.000 0.541 88 L N -0.452 120.776 121.223 0.009 0.000 2.409 88 L HA 0.932 5.260 4.340 -0.020 0.000 0.262 88 L C -0.444 176.503 176.870 0.129 0.000 0.992 88 L CA -0.555 54.261 54.840 -0.040 0.000 0.817 88 L CB 1.982 43.876 42.059 -0.275 0.000 1.350 88 L HN 1.941 nan 8.230 nan 0.000 0.411 89 A N 2.746 125.643 122.820 0.129 0.000 2.547 89 A HA 0.595 4.903 4.320 -0.020 0.000 0.297 89 A C -1.858 175.849 177.584 0.205 0.000 1.056 89 A CA -0.425 51.751 52.037 0.232 0.000 0.688 89 A CB 1.329 20.392 19.000 0.105 0.000 1.282 89 A HN 0.625 nan 8.150 nan 0.000 0.400 90 F N 2.128 122.173 119.950 0.159 0.000 2.394 90 F HA 0.735 5.254 4.527 -0.014 0.000 0.340 90 F C 0.184 175.959 175.800 -0.041 0.000 1.105 90 F CA 0.194 58.134 58.000 -0.101 0.000 1.124 90 F CB 1.200 40.255 39.000 0.092 0.000 1.145 90 F HN 0.978 nan 8.300 nan 0.000 0.505 91 A N 5.750 127.992 122.820 -0.963 0.000 2.549 91 A HA 0.733 5.041 4.320 -0.020 0.000 0.297 91 A C -2.162 175.069 177.584 -0.589 0.000 1.061 91 A CA -0.728 50.975 52.037 -0.556 0.000 0.690 91 A CB 1.299 20.152 19.000 -0.244 0.000 1.287 91 A HN 0.686 nan 8.150 nan 0.000 0.402 92 L N 1.649 122.688 121.223 -0.306 0.000 2.276 92 L HA 0.664 4.992 4.340 -0.020 0.000 0.286 92 L C -0.046 176.756 176.870 -0.113 0.000 1.024 92 L CA -0.270 54.446 54.840 -0.208 0.000 0.826 92 L CB 1.275 43.263 42.059 -0.118 0.000 1.211 92 L HN 0.548 nan 8.230 nan 0.000 0.422 93 V N 5.245 125.068 119.914 -0.151 0.000 3.046 93 V HA 0.687 4.795 4.120 -0.020 0.000 0.316 93 V C -2.302 173.705 176.094 -0.145 0.000 1.104 93 V CA -2.479 59.733 62.300 -0.147 0.000 1.006 93 V CB 3.196 34.873 31.823 -0.244 0.000 1.058 93 V HN 0.473 nan 8.190 nan 0.000 0.440 94 P HA 0.132 nan 4.420 nan 0.000 0.268 94 P C 0.836 178.047 177.300 -0.147 0.000 1.205 94 P CA 0.164 63.223 63.100 -0.069 0.000 0.771 94 P CB 0.790 32.472 31.700 -0.030 0.000 0.858 95 V N 3.526 123.377 119.914 -0.105 0.000 2.233 95 V HA -0.277 3.831 4.120 -0.020 0.000 0.252 95 V C 2.297 178.289 176.094 -0.171 0.000 1.063 95 V CA 2.839 65.059 62.300 -0.133 0.000 1.032 95 V CB -1.647 30.133 31.823 -0.071 0.000 0.645 95 V HN 0.872 nan 8.190 nan 0.000 0.446 96 G N -1.313 107.411 108.800 -0.127 0.000 2.813 96 G HA2 -0.069 3.879 3.960 -0.020 0.000 0.209 96 G HA3 -0.069 3.879 3.960 -0.020 0.000 0.209 96 G C 0.787 175.615 174.900 -0.121 0.000 1.150 96 G CA 0.660 45.691 45.100 -0.114 0.000 0.785 96 G HN 0.480 nan 8.290 nan 0.000 0.535 97 S N 0.485 116.095 115.700 -0.149 0.000 2.952 97 S HA -0.024 4.435 4.470 -0.020 0.000 0.351 97 S C 0.282 174.819 174.600 -0.105 0.000 1.211 97 S CA 0.351 58.472 58.200 -0.131 0.000 1.002 97 S CB 0.233 63.318 63.200 -0.192 0.000 0.702 97 S HN 0.355 nan 8.310 nan 0.000 0.495 98 Q N 3.968 123.739 119.800 -0.048 0.000 2.297 98 Q HA 0.499 4.827 4.340 -0.020 0.000 0.268 98 Q C -2.332 173.659 176.000 -0.016 0.000 1.045 98 Q CA -2.254 53.538 55.803 -0.020 0.000 0.861 98 Q CB 0.894 29.623 28.738 -0.014 0.000 1.344 98 Q HN 0.474 nan 8.270 nan 0.000 0.452 99 P HA -0.010 nan 4.420 nan 0.000 0.267 99 P C -0.117 177.152 177.300 -0.052 0.000 1.201 99 P CA 0.257 63.342 63.100 -0.024 0.000 0.775 99 P CB 0.742 32.435 31.700 -0.011 0.000 0.854 100 K N 1.023 121.367 120.400 -0.094 0.000 1.950 100 K HA 0.367 4.676 4.320 -0.020 0.000 0.259 100 K C -0.233 176.312 176.600 -0.090 0.000 1.013 100 K CA -0.628 55.587 56.287 -0.121 0.000 1.147 100 K CB -0.493 31.860 32.500 -0.245 0.000 2.115 100 K HN 0.279 nan 8.250 nan 0.000 0.877 101 D N 1.321 121.645 120.400 -0.127 0.000 2.378 101 D HA 0.058 4.686 4.640 -0.020 0.000 0.238 101 D C 0.139 176.497 176.300 0.096 0.000 1.180 101 D CA 0.271 54.257 54.000 -0.024 0.000 0.895 101 D CB 0.630 41.361 40.800 -0.115 0.000 1.192 101 D HN 0.062 nan 8.370 nan 0.000 0.438 102 K N 0.085 120.564 120.400 0.131 0.000 2.627 102 K HA 0.680 4.988 4.320 -0.020 0.000 0.269 102 K C 1.187 177.888 176.600 0.168 0.000 1.029 102 K CA -0.469 55.886 56.287 0.114 0.000 1.026 102 K CB -0.078 32.467 32.500 0.074 0.000 1.350 102 K HN 0.785 nan 8.250 nan 0.000 0.506 103 G N 0.252 109.112 108.800 0.100 0.000 2.652 103 G HA2 -0.355 3.593 3.960 -0.020 0.000 0.318 103 G HA3 -0.355 3.593 3.960 -0.020 0.000 0.318 103 G C 1.336 176.286 174.900 0.082 0.000 1.295 103 G CA 0.981 46.129 45.100 0.080 0.000 0.999 103 G HN 1.267 nan 8.290 nan 0.000 0.548 104 G N -1.046 107.783 108.800 0.048 0.000 2.516 104 G HA2 0.006 3.955 3.960 -0.020 0.000 0.221 104 G HA3 0.006 3.955 3.960 -0.020 0.000 0.221 104 G C 1.433 176.331 174.900 -0.004 0.000 1.107 104 G CA 1.591 46.724 45.100 0.055 0.000 0.747 104 G HN 0.465 nan 8.290 nan 0.000 0.567 105 F N -0.137 119.901 119.950 0.147 0.000 2.811 105 F HA 0.333 4.849 4.527 -0.019 0.000 0.301 105 F C 1.590 177.396 175.800 0.010 0.000 1.151 105 F CA -0.354 57.674 58.000 0.047 0.000 1.412 105 F CB 0.000 39.002 39.000 0.003 0.000 1.113 105 F HN -0.056 nan 8.300 nan 0.000 0.579 106 L N -0.107 121.203 121.223 0.144 0.000 4.312 106 L HA -0.359 3.969 4.340 -0.020 0.000 0.427 106 L C 1.539 178.399 176.870 -0.017 0.000 1.149 106 L CA 0.559 55.431 54.840 0.054 0.000 0.978 106 L CB -2.279 39.812 42.059 0.053 0.000 1.963 106 L HN 0.455 nan 8.230 nan 0.000 0.970 107 G N -0.999 107.799 108.800 -0.003 0.000 2.189 107 G HA2 -0.343 3.605 3.960 -0.020 0.000 0.267 107 G HA3 -0.343 3.605 3.960 -0.020 0.000 0.267 107 G C 0.623 175.402 174.900 -0.202 0.000 0.975 107 G CA 0.593 45.648 45.100 -0.074 0.000 0.644 107 G HN 0.418 nan 8.290 nan 0.000 0.537 108 L N -1.900 119.113 121.223 -0.350 0.000 2.575 108 L HA 0.499 4.827 4.340 -0.020 0.000 0.228 108 L C 0.706 176.778 176.870 -1.329 0.000 1.075 108 L CA 0.145 54.504 54.840 -0.800 0.000 0.867 108 L CB 0.155 41.606 42.059 -1.012 0.000 1.097 108 L HN 0.148 nan 8.230 nan 0.000 0.485 109 F N -1.591 118.098 119.950 -0.434 0.000 2.640 109 F HA 0.334 4.854 4.527 -0.012 0.000 0.324 109 F C 0.834 176.121 175.800 -0.856 0.000 1.077 109 F CA -0.897 56.579 58.000 -0.874 0.000 0.965 109 F CB 0.848 39.502 39.000 -0.577 0.000 1.351 109 F HN -0.333 nan 8.300 nan 0.000 0.487 110 D N -0.429 119.590 120.400 -0.636 0.000 2.490 110 D HA 0.196 4.824 4.640 -0.020 0.000 0.244 110 D C 1.716 177.515 176.300 -0.836 0.000 0.979 110 D CA 1.604 55.281 54.000 -0.537 0.000 0.924 110 D CB 0.714 41.576 40.800 0.103 0.000 1.075 110 D HN 0.803 nan 8.370 nan 0.000 0.488 111 G N 0.634 109.249 108.800 -0.308 0.000 2.176 111 G HA2 -0.282 3.666 3.960 -0.020 0.000 0.232 111 G HA3 -0.282 3.666 3.960 -0.020 0.000 0.232 111 G C 0.868 175.806 174.900 0.064 0.000 0.986 111 G CA 1.076 46.178 45.100 0.003 0.000 0.643 111 G HN 0.521 nan 8.290 nan 0.000 0.522 112 S N -0.197 115.538 115.700 0.059 0.000 2.354 112 S HA 0.529 4.987 4.470 -0.020 0.000 0.209 112 S C 1.026 175.652 174.600 0.043 0.000 1.248 112 S CA 0.786 59.016 58.200 0.050 0.000 1.211 112 S CB 0.371 63.591 63.200 0.033 0.000 0.896 112 S HN 0.207 nan 8.310 nan 0.000 0.447 113 N N -0.201 118.475 118.700 -0.039 0.000 2.039 113 N HA 0.244 4.972 4.740 -0.020 0.000 0.228 113 N C -1.035 174.302 175.510 -0.288 0.000 1.369 113 N CA -0.051 52.931 53.050 -0.114 0.000 0.806 113 N CB 0.767 39.211 38.487 -0.072 0.000 1.190 113 N HN 0.380 nan 8.380 nan 0.000 0.506 114 S N 1.250 116.697 115.700 -0.422 0.000 2.549 114 S HA 0.012 4.470 4.470 -0.020 0.000 0.286 114 S C 0.475 174.462 174.600 -1.021 0.000 1.314 114 S CA -0.209 57.645 58.200 -0.576 0.000 1.062 114 S CB 0.798 63.720 63.200 -0.462 0.000 0.865 114 S HN 0.261 nan 8.310 nan 0.000 0.498 115 N N 1.211 119.532 118.700 -0.633 0.000 2.452 115 N HA 0.088 4.816 4.740 -0.020 0.000 0.266 115 N C -0.314 174.820 175.510 -0.626 0.000 1.175 115 N CA -0.293 52.376 53.050 -0.635 0.000 0.945 115 N CB 0.172 38.327 38.487 -0.554 0.000 1.063 115 N HN 0.500 nan 8.380 nan 0.000 0.472 116 F N 1.738 121.627 119.950 -0.102 0.000 2.765 116 F HA 0.174 4.686 4.527 -0.024 0.000 0.302 116 F C 0.606 176.453 175.800 0.077 0.000 1.111 116 F CA -0.304 57.709 58.000 0.023 0.000 1.359 116 F CB -0.534 38.533 39.000 0.111 0.000 1.097 116 F HN 0.612 nan 8.300 nan 0.000 0.577 117 H N -0.210 118.965 119.070 0.176 0.000 2.594 117 H HA -0.176 4.367 4.556 -0.021 0.000 0.316 117 H C -0.334 175.074 175.328 0.134 0.000 1.107 117 H CA 0.739 56.861 56.048 0.125 0.000 1.133 117 H CB -2.092 27.722 29.762 0.087 0.000 1.459 117 H HN 0.096 nan 8.280 nan 0.000 0.411 118 T N 0.117 114.827 114.554 0.262 0.000 2.863 118 T HA 0.645 4.983 4.350 -0.020 0.000 0.285 118 T C -0.043 174.787 174.700 0.216 0.000 1.009 118 T CA -0.735 61.478 62.100 0.189 0.000 0.989 118 T CB 2.497 71.423 68.868 0.097 0.000 1.004 118 T HN 0.052 nan 8.240 nan 0.000 0.455 119 V N 1.818 121.814 119.914 0.137 0.000 2.638 119 V HA 0.910 5.018 4.120 -0.020 0.000 0.306 119 V C -0.444 175.727 176.094 0.127 0.000 1.052 119 V CA -0.668 61.721 62.300 0.148 0.000 0.885 119 V CB 1.592 33.481 31.823 0.111 0.000 0.999 119 V HN 1.157 nan 8.190 nan 0.000 0.424 120 A N 3.758 126.684 122.820 0.176 0.000 2.587 120 A HA 0.904 5.212 4.320 -0.020 0.000 0.293 120 A C -1.574 176.120 177.584 0.183 0.000 1.087 120 A CA -0.578 51.553 52.037 0.157 0.000 0.692 120 A CB 2.211 21.276 19.000 0.109 0.000 1.291 120 A HN 0.661 nan 8.150 nan 0.000 0.407 121 V N 2.385 122.433 119.914 0.223 0.000 2.350 121 V HA 0.408 4.516 4.120 -0.020 0.000 0.285 121 V C -0.039 176.031 176.094 -0.040 0.000 1.014 121 V CA -0.319 62.045 62.300 0.107 0.000 0.831 121 V CB 1.058 33.014 31.823 0.222 0.000 1.000 121 V HN 1.001 nan 8.190 nan 0.000 0.433 122 E N 4.141 124.220 120.200 -0.201 0.000 2.222 122 E HA 0.639 4.977 4.350 -0.020 0.000 0.272 122 E C -1.492 174.708 176.600 -0.666 0.000 0.982 122 E CA -0.728 55.537 56.400 -0.225 0.000 0.842 122 E CB 1.668 31.347 29.700 -0.036 0.000 1.144 122 E HN 0.417 nan 8.360 nan 0.000 0.397 123 F N 1.184 121.069 119.950 -0.108 0.000 2.453 123 F HA 0.203 4.717 4.527 -0.022 0.000 0.358 123 F C -0.217 175.574 175.800 -0.015 0.000 1.129 123 F CA -0.956 56.888 58.000 -0.261 0.000 1.200 123 F CB 0.971 39.664 39.000 -0.511 0.000 1.431 123 F HN 0.417 nan 8.300 nan 0.000 0.503 124 D N 1.539 121.941 120.400 0.004 0.000 2.358 124 D HA 0.059 4.687 4.640 -0.020 0.000 0.258 124 D C 1.174 177.506 176.300 0.053 0.000 1.223 124 D CA 0.432 54.395 54.000 -0.062 0.000 0.886 124 D CB 1.308 41.830 40.800 -0.464 0.000 1.120 124 D HN 0.559 nan 8.370 nan 0.000 0.482 125 T N 0.981 115.552 114.554 0.028 0.000 3.023 125 T HA 0.183 4.521 4.350 -0.020 0.000 0.253 125 T C 0.524 175.150 174.700 -0.122 0.000 1.038 125 T CA -0.402 61.616 62.100 -0.137 0.000 0.962 125 T CB 0.388 69.070 68.868 -0.310 0.000 1.018 125 T HN 0.167 nan 8.240 nan 0.000 0.521 126 L N 1.489 122.696 121.223 -0.026 0.000 2.386 126 L HA 0.596 4.924 4.340 -0.020 0.000 0.271 126 L C -1.237 175.684 176.870 0.084 0.000 0.993 126 L CA -1.717 53.128 54.840 0.008 0.000 0.819 126 L CB 1.767 43.812 42.059 -0.024 0.000 1.294 126 L HN 0.267 nan 8.230 nan 0.000 0.414 127 Y N 4.084 124.369 120.300 -0.026 0.000 2.402 127 Y HA 0.367 4.905 4.550 -0.019 0.000 0.333 127 Y C -0.585 175.230 175.900 -0.142 0.000 1.076 127 Y CA -0.239 57.839 58.100 -0.036 0.000 1.299 127 Y CB 0.344 38.780 38.460 -0.041 0.000 1.197 127 Y HN 0.710 nan 8.280 nan 0.000 0.517 128 N N 6.132 124.312 118.700 -0.866 0.000 2.564 128 N HA 0.190 4.918 4.740 -0.020 0.000 0.248 128 N C 0.521 175.191 175.510 -1.401 0.000 0.986 128 N CA -0.663 51.728 53.050 -1.098 0.000 0.921 128 N CB 1.519 39.256 38.487 -1.250 0.000 1.136 128 N HN 0.521 nan 8.380 nan 0.000 0.509 129 K N 1.375 121.015 120.400 -1.268 0.000 2.066 129 K HA -0.277 4.031 4.320 -0.020 0.000 0.221 129 K C 0.444 176.719 176.600 -0.542 0.000 1.056 129 K CA 2.045 57.861 56.287 -0.784 0.000 0.950 129 K CB -0.177 32.090 32.500 -0.390 0.000 0.726 129 K HN 0.570 nan 8.250 nan 0.000 0.456 130 D N -2.183 117.850 120.400 -0.613 0.000 2.228 130 D HA -0.165 4.463 4.640 -0.020 0.000 0.203 130 D C 1.340 177.553 176.300 -0.145 0.000 0.988 130 D CA 1.665 55.444 54.000 -0.367 0.000 0.864 130 D CB -0.056 40.546 40.800 -0.330 0.000 0.928 130 D HN 0.680 nan 8.370 nan 0.000 0.469 131 W N -1.676 119.547 121.300 -0.128 0.000 1.868 131 W HA 0.377 5.026 4.660 -0.018 0.000 0.203 131 W C -0.754 175.721 176.519 -0.074 0.000 0.857 131 W CA -0.480 56.814 57.345 -0.086 0.000 0.992 131 W CB 0.031 29.439 29.460 -0.087 0.000 0.847 131 W HN -0.391 nan 8.180 nan 0.000 0.579 132 D N 4.048 124.375 120.400 -0.121 0.000 2.283 132 D HA 0.277 4.906 4.640 -0.020 0.000 0.248 132 D C -1.873 174.486 176.300 0.099 0.000 1.072 132 D CA -1.381 52.655 54.000 0.061 0.000 0.929 132 D CB 1.350 42.188 40.800 0.064 0.000 1.182 132 D HN -0.171 nan 8.370 nan 0.000 0.433 133 P HA 0.083 nan 4.420 nan 0.000 0.274 133 P C 0.557 177.913 177.300 0.093 0.000 1.256 133 P CA -0.295 62.787 63.100 -0.030 0.000 0.795 133 P CB 0.716 32.295 31.700 -0.202 0.000 1.038 134 T N -0.803 113.718 114.554 -0.054 0.000 2.788 134 T HA -0.080 4.258 4.350 -0.020 0.000 0.268 134 T C 0.696 175.288 174.700 -0.180 0.000 1.044 134 T CA 1.412 63.313 62.100 -0.332 0.000 1.139 134 T CB -0.157 68.524 68.868 -0.312 0.000 0.867 134 T HN 0.493 nan 8.240 nan 0.000 0.454 135 E N 0.657 120.860 120.200 0.004 0.000 2.232 135 E HA 0.392 4.730 4.350 -0.020 0.000 0.265 135 E C -0.254 176.518 176.600 0.287 0.000 1.001 135 E CA -0.809 55.643 56.400 0.087 0.000 0.870 135 E CB 1.192 30.939 29.700 0.078 0.000 1.175 135 E HN 0.178 nan 8.360 nan 0.000 0.407 136 R N 1.815 122.435 120.500 0.201 0.000 2.640 136 R HA 0.061 4.389 4.340 -0.020 0.000 0.270 136 R C 0.199 176.731 176.300 0.386 0.000 1.024 136 R CA 0.527 56.752 56.100 0.208 0.000 1.085 136 R CB 0.119 30.376 30.300 -0.071 0.000 0.963 136 R HN 0.611 nan 8.270 nan 0.000 0.426 137 H N 0.145 119.444 119.070 0.382 0.000 2.933 137 H HA 0.433 4.978 4.556 -0.020 0.000 0.310 137 H C -0.833 174.660 175.328 0.274 0.000 1.351 137 H CA -1.018 55.242 56.048 0.354 0.000 1.137 137 H CB 1.068 30.953 29.762 0.204 0.000 1.853 137 H HN 0.344 nan 8.280 nan 0.000 0.539 138 I N 0.665 121.325 120.570 0.149 0.000 2.404 138 I HA 0.563 4.721 4.170 -0.020 0.000 0.293 138 I C 0.207 176.315 176.117 -0.015 0.000 0.992 138 I CA -0.515 60.672 61.300 -0.189 0.000 1.149 138 I CB 1.976 39.841 38.000 -0.224 0.000 1.315 138 I HN 0.777 nan 8.210 nan 0.000 0.446 139 G N 6.302 115.051 108.800 -0.085 0.000 2.620 139 G HA2 0.698 4.646 3.960 -0.020 0.000 0.301 139 G HA3 0.698 4.646 3.960 -0.020 0.000 0.301 139 G C -1.060 173.834 174.900 -0.010 0.000 1.347 139 G CA -0.542 44.582 45.100 0.039 0.000 0.971 139 G HN 0.459 nan 8.290 nan 0.000 0.488 140 I N 1.954 122.542 120.570 0.029 0.000 2.297 140 I HA 0.211 4.369 4.170 -0.020 0.000 0.291 140 I C -0.868 175.277 176.117 0.046 0.000 1.033 140 I CA -0.657 60.673 61.300 0.049 0.000 1.253 140 I CB 1.373 39.410 38.000 0.062 0.000 1.396 140 I HN 0.208 nan 8.210 nan 0.000 0.476 141 D N 6.730 127.169 120.400 0.066 0.000 2.280 141 D HA 0.316 4.944 4.640 -0.020 0.000 0.236 141 D C -0.378 175.964 176.300 0.069 0.000 1.082 141 D CA -0.163 53.858 54.000 0.034 0.000 0.834 141 D CB 2.405 43.257 40.800 0.086 0.000 1.100 141 D HN 0.069 nan 8.370 nan 0.000 0.486 142 V N 4.045 123.959 119.914 -0.000 0.000 2.276 142 V HA 0.228 4.336 4.120 -0.020 0.000 0.268 142 V C 0.540 176.634 176.094 0.001 0.000 1.032 142 V CA -0.689 61.633 62.300 0.036 0.000 0.810 142 V CB 0.185 32.022 31.823 0.023 0.000 1.060 142 V HN 0.574 nan 8.190 nan 0.000 0.446 143 N N 1.289 120.043 118.700 0.090 0.000 2.948 143 N HA -0.168 4.560 4.740 -0.020 0.000 0.239 143 N C 0.092 175.518 175.510 -0.140 0.000 0.954 143 N CA 1.599 54.740 53.050 0.153 0.000 0.941 143 N CB -0.562 37.972 38.487 0.078 0.000 1.101 143 N HN 0.781 nan 8.380 nan 0.000 0.579 144 S N -0.690 114.601 115.700 -0.680 0.000 2.537 144 S HA 0.531 4.989 4.470 -0.020 0.000 0.270 144 S C 0.508 174.358 174.600 -1.250 0.000 1.142 144 S CA -0.620 57.066 58.200 -0.857 0.000 0.870 144 S CB 1.301 64.280 63.200 -0.368 0.000 1.112 144 S HN 0.057 nan 8.310 nan 0.000 0.466 145 I N 3.201 123.091 120.570 -1.134 0.000 3.001 145 I HA 0.212 4.370 4.170 -0.020 0.000 0.268 145 I C 1.502 177.204 176.117 -0.691 0.000 1.267 145 I CA 1.059 61.853 61.300 -0.842 0.000 1.472 145 I CB -0.584 36.894 38.000 -0.870 0.000 1.089 145 I HN 0.734 nan 8.210 nan 0.000 0.468 146 R N 1.056 121.226 120.500 -0.550 0.000 2.308 146 R HA 0.524 4.852 4.340 -0.020 0.000 0.325 146 R C 0.509 176.728 176.300 -0.136 0.000 1.161 146 R CA 0.056 56.019 56.100 -0.229 0.000 1.022 146 R CB -1.439 28.801 30.300 -0.099 0.000 1.091 146 R HN 0.410 nan 8.270 nan 0.000 0.497 147 S N 2.137 117.806 115.700 -0.052 0.000 2.558 147 S HA 0.000 4.458 4.470 -0.020 0.000 0.293 147 S C 1.296 175.891 174.600 -0.009 0.000 1.292 147 S CA -0.515 57.676 58.200 -0.015 0.000 1.063 147 S CB 0.542 63.774 63.200 0.055 0.000 0.831 147 S HN 0.625 nan 8.310 nan 0.000 0.499 148 I N 1.833 122.399 120.570 -0.008 0.000 3.176 148 I HA 0.151 4.309 4.170 -0.020 0.000 0.275 148 I C 0.812 176.939 176.117 0.017 0.000 1.298 148 I CA 1.236 62.537 61.300 0.001 0.000 1.445 148 I CB -0.976 37.027 38.000 0.004 0.000 1.075 148 I HN 0.676 nan 8.210 nan 0.000 0.482 149 K N -0.325 120.091 120.400 0.026 0.000 2.740 149 K HA 0.183 4.491 4.320 -0.020 0.000 0.279 149 K C -0.842 175.789 176.600 0.051 0.000 1.038 149 K CA -0.231 56.077 56.287 0.036 0.000 0.887 149 K CB 0.831 33.353 32.500 0.038 0.000 1.411 149 K HN 0.031 nan 8.250 nan 0.000 0.381 150 T N -1.453 113.136 114.554 0.058 0.000 2.696 150 T HA 0.697 5.035 4.350 -0.020 0.000 0.291 150 T C -1.018 173.750 174.700 0.114 0.000 1.095 150 T CA -0.627 61.529 62.100 0.095 0.000 1.026 150 T CB 1.982 70.899 68.868 0.082 0.000 1.390 150 T HN 0.481 nan 8.240 nan 0.000 0.513 151 T N -0.089 114.569 114.554 0.173 0.000 2.932 151 T HA 0.478 4.816 4.350 -0.020 0.000 0.318 151 T C -1.210 173.662 174.700 0.286 0.000 1.265 151 T CA -0.745 61.476 62.100 0.202 0.000 1.036 151 T CB 1.553 70.544 68.868 0.204 0.000 1.209 151 T HN 0.718 nan 8.240 nan 0.000 0.484 152 R N 2.111 122.785 120.500 0.290 0.000 2.522 152 R HA 0.149 4.477 4.340 -0.020 0.000 0.284 152 R C -1.079 175.475 176.300 0.424 0.000 1.032 152 R CA -0.028 56.269 56.100 0.328 0.000 1.049 152 R CB 0.315 30.781 30.300 0.276 0.000 0.956 152 R HN 0.635 nan 8.270 nan 0.000 0.422 153 W N 5.437 126.771 121.300 0.058 0.000 2.554 153 W HA 0.253 4.902 4.660 -0.020 0.000 0.324 153 W C -1.227 175.205 176.519 -0.146 0.000 1.018 153 W CA -1.296 55.847 57.345 -0.336 0.000 1.243 153 W CB 1.062 30.398 29.460 -0.207 0.000 1.345 153 W HN 0.445 nan 8.180 nan 0.000 0.441 154 D N 6.910 127.168 120.400 -0.237 0.000 2.483 154 D HA 0.029 4.657 4.640 -0.020 0.000 0.220 154 D C -0.151 175.938 176.300 -0.350 0.000 1.173 154 D CA -0.128 53.819 54.000 -0.089 0.000 0.964 154 D CB -0.120 40.844 40.800 0.272 0.000 1.046 154 D HN 0.286 nan 8.370 nan 0.000 0.517 155 F N 2.401 121.814 119.950 -0.895 0.000 2.623 155 F HA 0.001 4.516 4.527 -0.020 0.000 0.383 155 F C -0.390 175.173 175.800 -0.395 0.000 1.077 155 F CA 0.054 57.531 58.000 -0.871 0.000 1.268 155 F CB 0.525 38.973 39.000 -0.919 0.000 1.053 155 F HN -0.020 nan 8.300 nan 0.000 0.571 156 V N 7.428 126.654 119.914 -1.146 0.000 2.407 156 V HA 0.156 4.265 4.120 -0.020 0.000 0.291 156 V C -0.060 175.328 176.094 -1.176 0.000 1.018 156 V CA -1.214 60.457 62.300 -1.049 0.000 0.842 156 V CB 1.312 32.487 31.823 -1.081 0.000 0.996 156 V HN 0.825 nan 8.190 nan 0.000 0.426 157 N N 3.421 121.538 118.700 -0.970 0.000 2.447 157 N HA 0.251 4.979 4.740 -0.020 0.000 0.263 157 N C 1.270 176.650 175.510 -0.216 0.000 1.226 157 N CA 1.064 53.808 53.050 -0.510 0.000 0.906 157 N CB 0.645 39.062 38.487 -0.117 0.000 1.060 157 N HN 1.084 nan 8.380 nan 0.000 0.468 158 G N 1.829 110.594 108.800 -0.059 0.000 2.184 158 G HA2 -0.234 3.714 3.960 -0.020 0.000 0.264 158 G HA3 -0.234 3.714 3.960 -0.020 0.000 0.264 158 G C -0.247 174.658 174.900 0.008 0.000 0.975 158 G CA 0.099 45.203 45.100 0.006 0.000 0.642 158 G HN 0.607 nan 8.290 nan 0.000 0.536 159 E N 0.846 121.037 120.200 -0.014 0.000 2.266 159 E HA 0.355 4.693 4.350 -0.020 0.000 0.277 159 E C 0.164 176.861 176.600 0.163 0.000 1.018 159 E CA -0.910 55.519 56.400 0.049 0.000 0.840 159 E CB 0.560 30.237 29.700 -0.039 0.000 1.082 159 E HN 0.230 nan 8.360 nan 0.000 0.395 160 N N 0.873 119.632 118.700 0.097 0.000 2.468 160 N HA 0.178 4.906 4.740 -0.020 0.000 0.265 160 N C -0.722 174.725 175.510 -0.105 0.000 1.199 160 N CA 0.098 53.147 53.050 -0.002 0.000 0.928 160 N CB 0.738 39.219 38.487 -0.011 0.000 1.059 160 N HN 0.410 nan 8.380 nan 0.000 0.467 161 A N 2.440 124.977 122.820 -0.473 0.000 2.304 161 A HA 0.396 4.704 4.320 -0.020 0.000 0.323 161 A C -0.129 176.988 177.584 -0.777 0.000 1.195 161 A CA -0.675 50.835 52.037 -0.877 0.000 0.826 161 A CB 0.654 18.755 19.000 -1.499 0.000 1.184 161 A HN 0.628 nan 8.150 nan 0.000 0.496 162 E N 1.522 121.405 120.200 -0.528 0.000 2.113 162 E HA 0.472 4.810 4.350 -0.020 0.000 0.273 162 E C -1.011 175.339 176.600 -0.417 0.000 0.924 162 E CA -0.431 55.738 56.400 -0.384 0.000 0.764 162 E CB 1.854 31.430 29.700 -0.206 0.000 1.104 162 E HN 0.429 nan 8.360 nan 0.000 0.406 163 V N 3.899 123.486 119.914 -0.544 0.000 2.630 163 V HA 0.441 4.549 4.120 -0.020 0.000 0.305 163 V C -0.693 175.154 176.094 -0.412 0.000 1.046 163 V CA -0.880 61.084 62.300 -0.560 0.000 0.934 163 V CB 1.705 32.912 31.823 -1.027 0.000 1.003 163 V HN 0.455 nan 8.190 nan 0.000 0.451 164 L N 5.714 126.811 121.223 -0.209 0.000 2.482 164 L HA 0.660 4.988 4.340 -0.020 0.000 0.269 164 L C -1.045 175.809 176.870 -0.026 0.000 0.967 164 L CA 0.174 54.953 54.840 -0.101 0.000 0.851 164 L CB 1.343 43.363 42.059 -0.065 0.000 1.242 164 L HN 0.556 nan 8.230 nan 0.000 0.404 165 I N 4.078 124.656 120.570 0.014 0.000 2.433 165 I HA 0.638 4.796 4.170 -0.020 0.000 0.292 165 I C -0.299 175.844 176.117 0.042 0.000 1.001 165 I CA -0.457 60.886 61.300 0.072 0.000 1.119 165 I CB 2.242 40.332 38.000 0.150 0.000 1.289 165 I HN 0.705 nan 8.210 nan 0.000 0.438 166 T N 2.095 116.637 114.554 -0.019 0.000 2.912 166 T HA 0.532 4.870 4.350 -0.020 0.000 0.299 166 T C -1.289 173.285 174.700 -0.211 0.000 1.052 166 T CA -0.766 61.255 62.100 -0.131 0.000 0.996 166 T CB 1.873 70.677 68.868 -0.106 0.000 1.070 166 T HN 0.408 nan 8.240 nan 0.000 0.465 167 Y N 1.865 121.778 120.300 -0.644 0.000 2.376 167 Y HA 0.574 5.114 4.550 -0.017 0.000 0.340 167 Y C -1.182 174.492 175.900 -0.377 0.000 0.965 167 Y CA -1.163 56.567 58.100 -0.616 0.000 1.078 167 Y CB 1.869 39.645 38.460 -1.140 0.000 1.193 167 Y HN 0.836 nan 8.280 nan 0.000 0.452 168 D N 3.257 123.143 120.400 -0.857 0.000 2.381 168 D HA 0.224 4.852 4.640 -0.020 0.000 0.235 168 D C 0.255 176.091 176.300 -0.772 0.000 1.068 168 D CA 0.021 53.659 54.000 -0.603 0.000 0.832 168 D CB 2.071 42.649 40.800 -0.369 0.000 1.101 168 D HN 0.721 nan 8.370 nan 0.000 0.515 169 S N 1.818 117.251 115.700 -0.444 0.000 2.370 169 S HA -0.199 4.260 4.470 -0.020 0.000 0.226 169 S C 2.011 176.505 174.600 -0.176 0.000 1.033 169 S CA 1.762 59.824 58.200 -0.231 0.000 1.011 169 S CB -0.054 63.125 63.200 -0.034 0.000 0.852 169 S HN 0.721 nan 8.310 nan 0.000 0.457 170 S N 1.683 117.288 115.700 -0.158 0.000 2.355 170 S HA -0.132 4.327 4.470 -0.020 0.000 0.222 170 S C 1.997 176.526 174.600 -0.118 0.000 1.031 170 S CA 1.640 59.776 58.200 -0.107 0.000 0.993 170 S CB -1.170 61.976 63.200 -0.089 0.000 0.859 170 S HN 0.688 nan 8.310 nan 0.000 0.453 171 T N -1.325 113.130 114.554 -0.164 0.000 3.081 171 T HA 0.233 4.571 4.350 -0.020 0.000 0.250 171 T C 0.579 175.186 174.700 -0.155 0.000 1.100 171 T CA 0.187 62.204 62.100 -0.137 0.000 1.038 171 T CB -0.660 68.131 68.868 -0.129 0.000 0.962 171 T HN 0.418 nan 8.240 nan 0.000 0.516 172 N N 0.981 119.525 118.700 -0.260 0.000 2.693 172 N HA -0.127 4.601 4.740 -0.020 0.000 0.249 172 N C -0.527 174.910 175.510 -0.122 0.000 1.119 172 N CA 0.337 53.263 53.050 -0.207 0.000 0.717 172 N CB -1.425 37.068 38.487 0.010 0.000 1.071 172 N HN 0.538 nan 8.380 nan 0.000 0.555 173 L N 1.396 122.467 121.223 -0.253 0.000 2.265 173 L HA 0.312 4.640 4.340 -0.020 0.000 0.288 173 L C -0.131 176.711 176.870 -0.048 0.000 1.058 173 L CA -0.527 54.250 54.840 -0.104 0.000 0.809 173 L CB 0.832 42.824 42.059 -0.111 0.000 1.179 173 L HN 0.005 nan 8.230 nan 0.000 0.429 174 L N 6.489 127.780 121.223 0.114 0.000 2.282 174 L HA 0.505 4.833 4.340 -0.020 0.000 0.288 174 L C -0.777 176.137 176.870 0.073 0.000 1.033 174 L CA -0.171 54.767 54.840 0.163 0.000 0.807 174 L CB 1.661 43.852 42.059 0.222 0.000 1.209 174 L HN 0.256 nan 8.230 nan 0.000 0.423 175 V N 4.997 124.937 119.914 0.042 0.000 2.483 175 V HA 0.837 4.945 4.120 -0.020 0.000 0.297 175 V C -0.115 176.008 176.094 0.047 0.000 1.027 175 V CA -0.511 61.809 62.300 0.032 0.000 0.855 175 V CB 1.287 33.110 31.823 0.000 0.000 0.995 175 V HN 0.966 nan 8.190 nan 0.000 0.424 176 A N 3.843 126.701 122.820 0.062 0.000 2.331 176 A HA 0.957 5.265 4.320 -0.020 0.000 0.320 176 A C -0.055 177.573 177.584 0.074 0.000 1.138 176 A CA -0.358 51.726 52.037 0.078 0.000 0.790 176 A CB 1.580 20.631 19.000 0.084 0.000 1.206 176 A HN 1.142 nan 8.150 nan 0.000 0.470 177 S N 1.828 117.569 115.700 0.069 0.000 2.549 177 S HA 0.812 5.270 4.470 -0.020 0.000 0.280 177 S C -0.994 173.637 174.600 0.053 0.000 1.109 177 S CA -0.648 57.596 58.200 0.074 0.000 0.905 177 S CB 1.405 64.629 63.200 0.040 0.000 1.081 177 S HN 1.344 nan 8.310 nan 0.000 0.477 178 L N 2.481 123.764 121.223 0.098 0.000 2.422 178 L HA 0.911 5.239 4.340 -0.020 0.000 0.264 178 L C -1.443 175.475 176.870 0.081 0.000 0.984 178 L CA -0.871 53.968 54.840 -0.001 0.000 0.819 178 L CB 1.953 43.977 42.059 -0.059 0.000 1.330 178 L HN 0.959 nan 8.230 nan 0.000 0.410 179 V N 0.668 120.532 119.914 -0.083 0.000 2.971 179 V HA 0.540 4.648 4.120 -0.020 0.000 0.309 179 V C -1.826 174.200 176.094 -0.113 0.000 1.130 179 V CA -0.582 61.715 62.300 -0.004 0.000 0.964 179 V CB 1.886 33.705 31.823 -0.007 0.000 1.029 179 V HN 0.672 nan 8.190 nan 0.000 0.427 180 Y N 4.089 124.450 120.300 0.102 0.000 2.593 180 Y HA 0.501 5.039 4.550 -0.020 0.000 0.331 180 Y C -1.860 174.051 175.900 0.018 0.000 0.986 180 Y CA -2.039 56.092 58.100 0.051 0.000 1.262 180 Y CB 1.804 40.325 38.460 0.101 0.000 1.098 180 Y HN 0.512 nan 8.280 nan 0.000 0.506 181 P HA -0.257 nan 4.420 nan 0.000 0.217 181 P C 1.602 178.943 177.300 0.069 0.000 1.151 181 P CA 2.347 65.486 63.100 0.064 0.000 0.849 181 P CB 0.317 32.035 31.700 0.030 0.000 0.787 182 S N -1.398 114.353 115.700 0.084 0.000 2.387 182 S HA -0.146 4.312 4.470 -0.020 0.000 0.226 182 S C 1.808 176.428 174.600 0.033 0.000 1.026 182 S CA 0.832 59.059 58.200 0.046 0.000 0.972 182 S CB -0.984 62.233 63.200 0.029 0.000 0.814 182 S HN 0.109 nan 8.310 nan 0.000 0.477 183 Q N 0.949 120.785 119.800 0.060 0.000 2.402 183 Q HA 0.239 4.567 4.340 -0.020 0.000 0.206 183 Q C 0.110 176.143 176.000 0.055 0.000 0.919 183 Q CA 0.343 56.165 55.803 0.032 0.000 0.923 183 Q CB -0.302 28.434 28.738 -0.004 0.000 1.048 183 Q HN 0.737 nan 8.270 nan 0.000 0.515 184 K N 0.849 121.297 120.400 0.079 0.000 3.160 184 K HA -0.138 4.170 4.320 -0.020 0.000 0.280 184 K C -0.187 176.437 176.600 0.039 0.000 1.154 184 K CA 0.980 57.297 56.287 0.049 0.000 0.822 184 K CB -2.333 30.179 32.500 0.019 0.000 1.239 184 K HN 0.484 nan 8.250 nan 0.000 0.489 185 T N -1.509 113.104 114.554 0.098 0.000 2.929 185 T HA 0.671 5.009 4.350 -0.020 0.000 0.284 185 T C 0.040 174.731 174.700 -0.015 0.000 1.014 185 T CA -0.199 61.915 62.100 0.024 0.000 1.051 185 T CB 2.110 71.068 68.868 0.151 0.000 1.028 185 T HN 0.238 nan 8.240 nan 0.000 0.485 186 S N 0.720 116.198 115.700 -0.371 0.000 2.556 186 S HA 0.812 5.271 4.470 -0.020 0.000 0.271 186 S C -1.602 172.594 174.600 -0.674 0.000 1.135 186 S CA -1.017 57.013 58.200 -0.283 0.000 0.858 186 S CB 1.002 64.139 63.200 -0.105 0.000 1.114 186 S HN 0.659 nan 8.310 nan 0.000 0.468 187 F N 0.745 120.761 119.950 0.109 0.000 2.588 187 F HA 0.768 5.284 4.527 -0.019 0.000 0.310 187 F C -0.421 175.424 175.800 0.074 0.000 1.082 187 F CA -1.026 57.048 58.000 0.123 0.000 0.929 187 F CB 1.747 40.868 39.000 0.201 0.000 1.254 187 F HN 0.773 nan 8.300 nan 0.000 0.455 188 I N 2.200 122.905 120.570 0.226 0.000 2.752 188 I HA 0.798 4.956 4.170 -0.020 0.000 0.295 188 I C -1.803 174.387 176.117 0.121 0.000 1.219 188 I CA -0.808 60.574 61.300 0.138 0.000 1.030 188 I CB 1.984 40.030 38.000 0.077 0.000 1.259 188 I HN 0.414 nan 8.210 nan 0.000 0.423 189 V N 4.391 124.359 119.914 0.091 0.000 2.925 189 V HA 0.819 4.928 4.120 -0.020 0.000 0.311 189 V C -0.712 175.416 176.094 0.057 0.000 1.104 189 V CA -0.565 61.781 62.300 0.076 0.000 0.954 189 V CB 1.812 33.676 31.823 0.067 0.000 1.022 189 V HN 0.823 nan 8.190 nan 0.000 0.427 190 S N 0.835 116.565 115.700 0.051 0.000 2.535 190 S HA 0.854 5.312 4.470 -0.020 0.000 0.272 190 S C -1.534 173.090 174.600 0.041 0.000 1.149 190 S CA -0.597 57.628 58.200 0.042 0.000 0.888 190 S CB 2.555 65.771 63.200 0.027 0.000 1.110 190 S HN 0.892 nan 8.310 nan 0.000 0.463 191 D N 0.540 120.969 120.400 0.047 0.000 2.653 191 D HA 0.535 5.163 4.640 -0.020 0.000 0.258 191 D C -1.054 175.281 176.300 0.058 0.000 1.252 191 D CA -0.104 53.924 54.000 0.045 0.000 0.777 191 D CB 2.091 42.919 40.800 0.048 0.000 1.339 191 D HN 0.792 nan 8.370 nan 0.000 0.422 192 T N -0.998 113.587 114.554 0.051 0.000 2.845 192 T HA 0.687 5.025 4.350 -0.020 0.000 0.288 192 T C -0.132 174.622 174.700 0.090 0.000 0.980 192 T CA -0.534 61.606 62.100 0.066 0.000 1.071 192 T CB 1.052 69.941 68.868 0.035 0.000 0.941 192 T HN 0.148 nan 8.240 nan 0.000 0.487 193 V N 2.439 122.446 119.914 0.155 0.000 2.686 193 V HA 0.400 4.508 4.120 -0.020 0.000 0.306 193 V C -0.827 175.355 176.094 0.147 0.000 1.065 193 V CA -0.972 61.402 62.300 0.124 0.000 0.894 193 V CB 1.944 33.829 31.823 0.104 0.000 1.004 193 V HN 1.042 nan 8.190 nan 0.000 0.424 194 D N 3.566 124.000 120.400 0.057 0.000 2.456 194 D HA 0.367 4.995 4.640 -0.020 0.000 0.219 194 D C 0.755 177.017 176.300 -0.063 0.000 1.126 194 D CA -0.370 53.643 54.000 0.022 0.000 0.890 194 D CB 1.356 42.142 40.800 -0.023 0.000 1.025 194 D HN 0.263 nan 8.370 nan 0.000 0.511 195 L N 2.837 124.009 121.223 -0.084 0.000 2.131 195 L HA -0.136 4.192 4.340 -0.020 0.000 0.210 195 L C 2.428 179.076 176.870 -0.370 0.000 1.092 195 L CA 1.144 55.877 54.840 -0.177 0.000 0.759 195 L CB -0.649 41.303 42.059 -0.178 0.000 0.903 195 L HN 0.239 nan 8.230 nan 0.000 0.435 196 K N -1.243 118.807 120.400 -0.584 0.000 2.097 196 K HA -0.074 4.234 4.320 -0.020 0.000 0.206 196 K C 2.345 178.540 176.600 -0.676 0.000 1.049 196 K CA 1.242 56.808 56.287 -1.201 0.000 0.933 196 K CB -0.786 31.089 32.500 -1.041 0.000 0.717 196 K HN 0.466 nan 8.250 nan 0.000 0.442 197 S N -0.010 115.491 115.700 -0.331 0.000 2.383 197 S HA -0.065 4.393 4.470 -0.020 0.000 0.227 197 S C 1.916 176.481 174.600 -0.060 0.000 1.026 197 S CA 1.378 59.486 58.200 -0.154 0.000 0.981 197 S CB 0.016 63.158 63.200 -0.096 0.000 0.818 197 S HN 0.348 nan 8.310 nan 0.000 0.472 198 V N 0.131 120.017 119.914 -0.046 0.000 3.379 198 V HA 0.421 4.529 4.120 -0.020 0.000 0.249 198 V C 0.030 176.221 176.094 0.161 0.000 1.184 198 V CA 0.178 62.507 62.300 0.048 0.000 1.106 198 V CB 0.069 31.909 31.823 0.028 0.000 0.826 198 V HN 0.250 nan 8.190 nan 0.000 0.465 199 L N 2.967 124.258 121.223 0.113 0.000 2.334 199 L HA 0.541 4.869 4.340 -0.020 0.000 0.275 199 L C -2.292 174.822 176.870 0.406 0.000 1.036 199 L CA -1.970 53.002 54.840 0.221 0.000 0.807 199 L CB 1.800 43.958 42.059 0.165 0.000 1.231 199 L HN 0.110 nan 8.230 nan 0.000 0.438 200 P HA 0.137 nan 4.420 nan 0.000 0.276 200 P C -0.184 177.308 177.300 0.319 0.000 1.244 200 P CA -0.430 62.851 63.100 0.301 0.000 0.801 200 P CB 0.998 32.738 31.700 0.067 0.000 1.006 201 E N 0.547 120.703 120.200 -0.072 0.000 2.147 201 E HA -0.180 4.158 4.350 -0.020 0.000 0.199 201 E C -0.188 176.193 176.600 -0.365 0.000 1.005 201 E CA 1.620 57.645 56.400 -0.624 0.000 0.810 201 E CB -0.136 29.121 29.700 -0.738 0.000 0.736 201 E HN 0.503 nan 8.360 nan 0.000 0.460 202 W N 0.398 121.640 121.300 -0.097 0.000 2.529 202 W HA 0.406 5.055 4.660 -0.019 0.000 0.321 202 W C -0.424 176.074 176.519 -0.035 0.000 1.047 202 W CA -0.770 56.544 57.345 -0.051 0.000 1.216 202 W CB 1.398 30.816 29.460 -0.072 0.000 1.357 202 W HN -0.244 nan 8.180 nan 0.000 0.489 203 V N -0.333 119.673 119.914 0.154 0.000 3.130 203 V HA 0.761 4.869 4.120 -0.020 0.000 0.310 203 V C -0.489 175.608 176.094 0.004 0.000 1.158 203 V CA -1.157 61.169 62.300 0.043 0.000 1.029 203 V CB 1.775 33.597 31.823 -0.001 0.000 1.057 203 V HN 0.334 nan 8.190 nan 0.000 0.436 204 S N 1.180 116.810 115.700 -0.117 0.000 2.508 204 S HA 0.734 5.192 4.470 -0.020 0.000 0.284 204 S C -0.431 174.109 174.600 -0.100 0.000 1.192 204 S CA -0.449 57.663 58.200 -0.147 0.000 1.070 204 S CB 1.478 64.411 63.200 -0.445 0.000 1.004 204 S HN 0.771 nan 8.310 nan 0.000 0.493 205 V N 3.005 122.959 119.914 0.067 0.000 2.435 205 V HA 0.894 5.002 4.120 -0.020 0.000 0.290 205 V C 0.698 176.966 176.094 0.290 0.000 1.030 205 V CA 0.309 62.617 62.300 0.013 0.000 0.881 205 V CB 1.205 32.867 31.823 -0.268 0.000 0.983 205 V HN 1.094 nan 8.190 nan 0.000 0.445 206 G N 3.969 112.650 108.800 -0.198 0.000 2.393 206 G HA2 0.466 4.414 3.960 -0.020 0.000 0.264 206 G HA3 0.466 4.414 3.960 -0.020 0.000 0.264 206 G C -1.822 172.294 174.900 -1.306 0.000 1.221 206 G CA -0.535 44.145 45.100 -0.700 0.000 0.912 206 G HN 0.360 nan 8.290 nan 0.000 0.483 207 F N 0.038 119.526 119.950 -0.770 0.000 2.579 207 F HA 0.867 5.379 4.527 -0.023 0.000 0.324 207 F C 0.524 175.986 175.800 -0.564 0.000 1.058 207 F CA -0.804 56.828 58.000 -0.614 0.000 0.944 207 F CB 2.588 41.217 39.000 -0.617 0.000 1.245 207 F HN 0.513 nan 8.300 nan 0.000 0.477 208 S N 0.652 116.253 115.700 -0.166 0.000 2.536 208 S HA 0.917 5.375 4.470 -0.020 0.000 0.271 208 S C -1.475 173.063 174.600 -0.104 0.000 1.134 208 S CA -0.261 57.840 58.200 -0.165 0.000 0.897 208 S CB 1.445 64.556 63.200 -0.149 0.000 1.094 208 S HN 1.123 nan 8.310 nan 0.000 0.473 209 A N 1.908 124.668 122.820 -0.099 0.000 2.610 209 A HA 0.924 5.232 4.320 -0.020 0.000 0.291 209 A C -0.551 177.001 177.584 -0.053 0.000 1.086 209 A CA -0.330 51.662 52.037 -0.076 0.000 0.677 209 A CB 1.327 20.263 19.000 -0.107 0.000 1.278 209 A HN 1.410 nan 8.150 nan 0.000 0.414 210 T N -1.739 112.796 114.554 -0.031 0.000 2.821 210 T HA 0.837 5.175 4.350 -0.020 0.000 0.306 210 T C -0.258 174.435 174.700 -0.012 0.000 1.313 210 T CA 0.029 62.120 62.100 -0.014 0.000 1.012 210 T CB 1.297 70.172 68.868 0.011 0.000 1.298 210 T HN 1.879 nan 8.240 nan 0.000 0.502 211 T N -1.366 113.184 114.554 -0.006 0.000 2.942 211 T HA 0.779 5.117 4.350 -0.020 0.000 0.289 211 T C 0.832 175.532 174.700 0.000 0.000 1.044 211 T CA -0.456 61.640 62.100 -0.007 0.000 1.023 211 T CB 1.122 69.986 68.868 -0.008 0.000 1.123 211 T HN 1.173 nan 8.240 nan 0.000 0.512 212 G N 0.131 108.927 108.800 -0.005 0.000 2.630 212 G HA2 0.384 4.332 3.960 -0.020 0.000 0.236 212 G HA3 0.384 4.332 3.960 -0.020 0.000 0.236 212 G C 0.879 175.781 174.900 0.004 0.000 1.248 212 G CA -0.474 44.624 45.100 -0.003 0.000 0.844 212 G HN 1.107 nan 8.290 nan 0.000 0.588 213 I N -1.817 118.758 120.570 0.009 0.000 3.812 213 I HA 0.278 4.436 4.170 -0.020 0.000 0.320 213 I C -0.328 175.793 176.117 0.007 0.000 1.276 213 I CA -0.445 60.863 61.300 0.013 0.000 1.164 213 I CB -0.173 37.842 38.000 0.026 0.000 1.009 213 I HN 0.042 nan 8.210 nan 0.000 0.431 214 N N 2.059 120.760 118.700 0.001 0.000 2.346 214 N HA 0.238 4.966 4.740 -0.020 0.000 0.289 214 N C 1.106 176.615 175.510 -0.002 0.000 1.027 214 N CA 0.368 53.417 53.050 -0.001 0.000 0.864 214 N CB 2.035 40.518 38.487 -0.006 0.000 1.370 214 N HN 0.117 nan 8.380 nan 0.000 0.481 215 K N 1.901 122.301 120.400 -0.000 0.000 2.127 215 K HA -0.231 4.077 4.320 -0.020 0.000 0.222 215 K C 1.515 178.114 176.600 -0.001 0.000 1.034 215 K CA 2.522 58.809 56.287 -0.000 0.000 0.955 215 K CB -1.488 31.012 32.500 0.000 0.000 0.786 215 K HN 0.712 nan 8.250 nan 0.000 0.465 216 G N 0.038 108.836 108.800 -0.002 0.000 3.371 216 G HA2 0.271 4.219 3.960 -0.020 0.000 0.248 216 G HA3 0.271 4.219 3.960 -0.020 0.000 0.248 216 G C 0.092 174.988 174.900 -0.005 0.000 1.161 216 G CA 0.163 45.262 45.100 -0.002 0.000 0.796 216 G HN 0.682 nan 8.290 nan 0.000 0.539 217 N N 0.512 119.207 118.700 -0.008 0.000 2.898 217 N HA 0.432 5.160 4.740 -0.020 0.000 0.245 217 N C -0.805 174.697 175.510 -0.015 0.000 1.185 217 N CA -0.475 52.566 53.050 -0.016 0.000 0.879 217 N CB 1.996 40.472 38.487 -0.019 0.000 1.157 217 N HN 0.131 nan 8.380 nan 0.000 0.503 218 V N -0.979 118.929 119.914 -0.011 0.000 3.160 218 V HA 0.757 4.865 4.120 -0.020 0.000 0.310 218 V C -0.942 175.152 176.094 0.000 0.000 1.181 218 V CA -0.888 61.409 62.300 -0.006 0.000 1.047 218 V CB 2.266 34.090 31.823 0.001 0.000 1.068 218 V HN 0.521 nan 8.190 nan 0.000 0.441 219 E N -0.070 120.134 120.200 0.007 0.000 2.409 219 E HA 0.558 4.897 4.350 -0.020 0.000 0.280 219 E C -1.174 175.444 176.600 0.029 0.000 1.079 219 E CA -0.657 55.762 56.400 0.032 0.000 0.840 219 E CB 1.724 31.441 29.700 0.027 0.000 1.309 219 E HN 1.040 nan 8.360 nan 0.000 0.447 220 T N -0.303 114.282 114.554 0.053 0.000 2.928 220 T HA 0.496 4.834 4.350 -0.020 0.000 0.284 220 T C -0.212 174.507 174.700 0.031 0.000 1.008 220 T CA -0.945 61.174 62.100 0.032 0.000 1.057 220 T CB 0.614 69.507 68.868 0.042 0.000 1.018 220 T HN 0.449 nan 8.240 nan 0.000 0.493 221 N N 2.608 121.297 118.700 -0.019 0.000 2.790 221 N HA 0.233 4.961 4.740 -0.020 0.000 0.256 221 N C -1.549 173.895 175.510 -0.111 0.000 1.409 221 N CA -0.451 52.560 53.050 -0.064 0.000 0.799 221 N CB 1.164 39.589 38.487 -0.104 0.000 1.170 221 N HN 0.636 nan 8.380 nan 0.000 0.507 222 D N 0.748 121.115 120.400 -0.056 0.000 2.192 222 D HA 0.322 4.950 4.640 -0.020 0.000 0.246 222 D C 0.136 176.371 176.300 -0.108 0.000 1.042 222 D CA -0.324 53.615 54.000 -0.101 0.000 0.847 222 D CB 2.835 43.613 40.800 -0.037 0.000 1.186 222 D HN -0.061 nan 8.370 nan 0.000 0.461 223 V N 2.786 122.532 119.914 -0.280 0.000 2.384 223 V HA 0.190 4.298 4.120 -0.020 0.000 0.287 223 V C 1.313 177.347 176.094 -0.100 0.000 1.020 223 V CA -0.534 61.590 62.300 -0.292 0.000 0.850 223 V CB 1.571 32.899 31.823 -0.824 0.000 0.987 223 V HN 0.463 nan 8.190 nan 0.000 0.436 224 L N 3.015 124.317 121.223 0.132 0.000 2.354 224 L HA 0.247 4.575 4.340 -0.020 0.000 0.212 224 L C 0.809 177.960 176.870 0.469 0.000 1.091 224 L CA 0.550 55.542 54.840 0.253 0.000 0.828 224 L CB 0.251 42.407 42.059 0.163 0.000 0.973 224 L HN 0.826 nan 8.230 nan 0.000 0.461 225 S N -2.303 113.721 115.700 0.540 0.000 2.567 225 S HA 0.526 4.984 4.470 -0.020 0.000 0.270 225 S C -2.033 172.998 174.600 0.719 0.000 1.152 225 S CA -0.763 57.756 58.200 0.532 0.000 0.835 225 S CB 2.296 65.678 63.200 0.303 0.000 1.115 225 S HN 0.166 nan 8.310 nan 0.000 0.459 226 W N 2.037 123.577 121.300 0.401 0.000 3.573 226 W HA 0.697 5.340 4.660 -0.028 0.000 0.306 226 W C -1.631 175.039 176.519 0.251 0.000 1.227 226 W CA -0.137 57.511 57.345 0.505 0.000 1.212 226 W CB 1.607 31.577 29.460 0.850 0.000 1.331 226 W HN 1.371 nan 8.180 nan 0.000 0.524 227 S N 4.864 120.661 115.700 0.161 0.000 2.548 227 S HA 0.825 5.283 4.470 -0.020 0.000 0.276 227 S C -1.752 172.588 174.600 -0.432 0.000 1.129 227 S CA -0.581 57.421 58.200 -0.330 0.000 0.931 227 S CB 2.053 65.193 63.200 -0.100 0.000 1.068 227 S HN 0.607 nan 8.310 nan 0.000 0.480 228 F N 1.900 121.120 119.950 -1.217 0.000 2.576 228 F HA 0.836 5.356 4.527 -0.011 0.000 0.313 228 F C -0.832 174.554 175.800 -0.690 0.000 1.078 228 F CA -0.292 57.132 58.000 -0.960 0.000 0.921 228 F CB 1.992 40.112 39.000 -1.467 0.000 1.232 228 F HN 1.089 nan 8.300 nan 0.000 0.459 229 A N 3.363 125.556 122.820 -1.045 0.000 2.459 229 A HA 0.671 4.979 4.320 -0.020 0.000 0.296 229 A C -1.509 175.685 177.584 -0.649 0.000 1.039 229 A CA -0.466 51.249 52.037 -0.538 0.000 0.698 229 A CB 1.540 20.424 19.000 -0.192 0.000 1.261 229 A HN 0.795 nan 8.150 nan 0.000 0.405 230 S N 1.401 116.924 115.700 -0.295 0.000 2.547 230 S HA 0.691 5.149 4.470 -0.020 0.000 0.281 230 S C -1.119 173.493 174.600 0.021 0.000 1.118 230 S CA -0.536 57.620 58.200 -0.073 0.000 0.947 230 S CB 1.244 64.517 63.200 0.122 0.000 1.053 230 S HN 0.777 nan 8.310 nan 0.000 0.482 231 K N 3.959 124.386 120.400 0.045 0.000 2.502 231 K HA 0.554 4.862 4.320 -0.020 0.000 0.254 231 K C -1.807 174.828 176.600 0.058 0.000 0.947 231 K CA -0.781 55.527 56.287 0.035 0.000 0.834 231 K CB 1.194 33.697 32.500 0.004 0.000 1.112 231 K HN 0.518 nan 8.250 nan 0.000 0.427 232 L N 4.031 125.283 121.223 0.048 0.000 2.280 232 L HA 0.425 4.753 4.340 -0.020 0.000 0.287 232 L C -0.380 176.512 176.870 0.036 0.000 1.023 232 L CA 0.917 55.785 54.840 0.047 0.000 0.819 232 L CB 0.959 43.027 42.059 0.014 0.000 1.212 232 L HN 0.924 nan 8.230 nan 0.000 0.420 233 S N 0.000 115.726 115.700 0.043 0.000 2.498 233 S HA 0.000 4.458 4.470 -0.020 0.000 0.327 233 S CA 0.000 58.220 58.200 0.034 0.000 1.107 233 S CB 0.000 63.219 63.200 0.032 0.000 0.593 233 S HN 0.000 nan 8.310 nan 0.000 0.517