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 1cui_1_A DATA FIRST_RESID 17 DATA SEQUENCE RTTRDDLING NSAScADVIF IYARGSTETG NLGTLGPSIA SNLESAFGKD DATA SEQUENCE GVWIQGVGGA YRATLGDNAL PRGTSSAAIR EMLGLFQQAN TKcPDATLIA DATA SEQUENCE GGYAQGAALA 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 0.000 176.303 176.300 0.005 0.000 0.893 17 R CA 0.000 56.100 56.100 0.000 0.000 0.921 17 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 18 T N -1.987 112.571 114.554 0.008 0.000 3.113 18 T HA 0.079 nan 4.350 nan 0.000 0.256 18 T C -0.615 174.102 174.700 0.028 0.000 1.131 18 T CA 0.956 63.068 62.100 0.019 0.000 1.074 18 T CB 0.290 69.168 68.868 0.018 0.000 0.944 18 T HN 0.029 8.272 8.240 0.005 0.000 0.516 19 T N 4.420 118.985 114.554 0.019 0.000 2.809 19 T HA 0.245 nan 4.350 nan 0.000 0.284 19 T C -1.598 173.111 174.700 0.014 0.000 0.992 19 T CA -0.207 61.904 62.100 0.017 0.000 0.957 19 T CB 1.297 70.168 68.868 0.005 0.000 0.942 19 T HN -0.261 7.987 8.240 0.012 0.000 0.439 20 R N 4.361 124.872 120.500 0.019 0.000 2.538 20 R HA 0.305 nan 4.340 nan 0.000 0.292 20 R C -2.059 174.236 176.300 -0.008 0.000 1.008 20 R CA -1.491 54.617 56.100 0.012 0.000 0.896 20 R CB 3.161 33.487 30.300 0.044 0.000 1.187 20 R HN 0.190 8.625 8.270 0.024 -0.151 0.440 21 D N 5.042 125.415 120.400 -0.045 0.000 2.963 21 D HA 0.242 nan 4.640 nan 0.000 0.361 21 D C -0.211 175.996 176.300 -0.155 0.000 1.317 21 D CA 0.027 53.980 54.000 -0.078 0.000 0.832 21 D CB 1.134 41.889 40.800 -0.074 0.000 1.135 21 D HN 0.393 8.732 8.370 -0.053 0.000 0.476 22 D N 1.563 121.862 120.400 -0.168 0.000 2.178 22 D HA -0.195 nan 4.640 nan 0.000 0.202 22 D C 1.655 177.534 176.300 -0.701 0.000 0.974 22 D CA 3.562 57.327 54.000 -0.393 0.000 0.841 22 D CB -0.146 40.502 40.800 -0.253 0.000 0.953 22 D HN 0.127 8.450 8.370 -0.079 0.000 0.478 23 L N -1.199 119.830 121.223 -0.323 0.000 2.044 23 L HA -0.230 nan 4.340 nan 0.000 0.205 23 L C 1.066 177.776 176.870 -0.265 0.000 1.075 23 L CA 3.332 58.033 54.840 -0.230 0.000 0.747 23 L CB -0.209 41.883 42.059 0.055 0.000 0.903 23 L HN -0.353 7.792 8.230 -0.142 0.000 0.435 24 I N -2.820 117.639 120.570 -0.186 0.000 2.286 24 I HA -0.466 nan 4.170 nan 0.000 0.248 24 I C 1.473 177.482 176.117 -0.180 0.000 1.115 24 I CA 3.063 64.281 61.300 -0.138 0.000 1.392 24 I CB -0.295 37.647 38.000 -0.096 0.000 1.065 24 I HN -0.293 7.822 8.210 -0.159 0.000 0.418 25 N N -2.802 115.746 118.700 -0.254 0.000 2.416 25 N HA 0.015 nan 4.740 nan 0.000 0.177 25 N C 0.936 176.257 175.510 -0.314 0.000 1.036 25 N CA 0.443 53.350 53.050 -0.239 0.000 0.901 25 N CB 0.367 38.725 38.487 -0.215 0.000 0.976 25 N HN -0.247 7.954 8.380 -0.282 0.010 0.444 26 G N 0.499 108.943 108.800 -0.593 0.000 2.527 26 G HA2 -0.045 nan 3.960 nan 0.000 0.248 26 G HA3 -0.045 nan 3.960 nan 0.000 0.248 26 G C -2.233 172.555 174.900 -0.186 0.000 1.231 26 G CA -0.467 44.186 45.100 -0.744 0.000 0.838 26 G HN -0.584 7.132 8.290 -0.687 0.161 0.570 27 N N 0.443 119.194 118.700 0.084 0.000 2.444 27 N HA 0.010 nan 4.740 nan 0.000 0.271 27 N C 0.815 176.494 175.510 0.281 0.000 1.069 27 N CA 0.652 53.795 53.050 0.155 0.000 0.965 27 N CB 1.235 39.797 38.487 0.126 0.000 1.092 27 N HN 0.106 8.569 8.380 0.138 0.000 0.476 28 S N 6.212 122.029 115.700 0.194 0.000 2.400 28 S HA -0.275 nan 4.470 nan 0.000 0.232 28 S C 1.156 175.825 174.600 0.115 0.000 1.025 28 S CA 2.681 60.983 58.200 0.171 0.000 0.993 28 S CB 0.123 63.388 63.200 0.108 0.000 0.808 28 S HN 0.779 9.170 8.310 0.134 0.000 0.478 29 A N -1.113 121.765 122.820 0.097 0.000 2.119 29 A HA -0.002 nan 4.320 nan 0.000 0.217 29 A C 0.019 177.642 177.584 0.064 0.000 1.153 29 A CA 1.449 53.524 52.037 0.065 0.000 0.692 29 A CB -0.188 18.844 19.000 0.053 0.000 0.799 29 A HN 0.099 8.291 8.150 0.099 0.017 0.458 30 S N -2.971 112.793 115.700 0.106 0.000 2.204 30 S HA 0.188 nan 4.470 nan 0.000 0.178 30 S C -0.603 174.035 174.600 0.063 0.000 1.493 30 S CA -1.173 57.078 58.200 0.085 0.000 1.266 30 S CB 0.364 63.633 63.200 0.114 0.000 1.232 30 S HN -0.540 7.709 8.310 0.163 0.158 0.406 31 c N 2.129 120.685 118.600 -0.073 0.000 2.634 31 c HA -0.116 nan 4.570 nan 0.000 0.417 31 c C 0.907 174.620 174.090 -0.629 0.000 1.334 31 c CA 1.596 57.669 56.329 -0.427 0.000 1.829 31 c CB -0.277 42.061 42.510 -0.286 0.000 2.665 31 c HN 0.019 8.227 8.230 -0.036 0.000 0.614 32 A N 4.940 126.988 122.820 -1.287 0.000 2.346 32 A HA 0.017 nan 4.320 nan 0.000 0.252 32 A C -0.476 176.786 177.584 -0.536 0.000 1.089 32 A CA 0.222 51.732 52.037 -0.877 0.000 0.797 32 A CB 0.722 19.021 19.000 -1.168 0.000 1.047 32 A HN 0.164 6.821 8.150 -2.489 0.000 0.494 33 D N -0.406 119.780 120.400 -0.357 0.000 2.234 33 D HA 0.031 nan 4.640 nan 0.000 0.205 33 D C -0.735 175.387 176.300 -0.298 0.000 0.962 33 D CA 2.100 55.932 54.000 -0.280 0.000 0.855 33 D CB 0.761 41.425 40.800 -0.227 0.000 0.951 33 D HN -0.072 8.108 8.370 -0.317 0.000 0.500 34 V N -1.663 118.045 119.914 -0.345 0.000 2.638 34 V HA 0.605 nan 4.120 nan 0.000 0.306 34 V C -1.891 174.122 176.094 -0.135 0.000 1.052 34 V CA -0.841 61.277 62.300 -0.305 0.000 0.885 34 V CB 2.786 34.250 31.823 -0.599 0.000 0.999 34 V HN -0.516 7.428 8.190 -0.361 0.029 0.424 35 I N 4.734 125.305 120.570 0.001 0.000 2.418 35 I HA 0.670 nan 4.170 nan 0.000 0.287 35 I C -2.081 174.182 176.117 0.243 0.000 1.008 35 I CA -1.346 60.043 61.300 0.149 0.000 1.104 35 I CB 2.827 40.919 38.000 0.153 0.000 1.264 35 I HN 0.438 8.647 8.210 -0.002 0.000 0.438 36 F N 8.985 129.006 119.950 0.118 0.000 2.411 36 F HA 0.659 nan 4.527 nan 0.000 0.352 36 F C -2.535 173.338 175.800 0.121 0.000 1.123 36 F CA -2.492 55.588 58.000 0.134 0.000 1.044 36 F CB 2.515 41.604 39.000 0.149 0.000 1.135 36 F HN 0.740 9.271 8.300 0.384 0.000 0.461 37 I N 8.062 128.411 120.570 -0.368 0.000 2.389 37 I HA 0.450 nan 4.170 nan 0.000 0.288 37 I C -2.669 173.087 176.117 -0.602 0.000 0.999 37 I CA -1.105 59.927 61.300 -0.447 0.000 1.129 37 I CB 2.086 39.785 38.000 -0.502 0.000 1.288 37 I HN 0.430 8.505 8.210 -0.225 0.000 0.444 38 Y N 9.204 129.132 120.300 -0.621 0.000 2.391 38 Y HA 0.476 nan 4.550 nan 0.000 0.341 38 Y C -2.939 172.860 175.900 -0.168 0.000 0.965 38 Y CA -2.131 55.698 58.100 -0.453 0.000 1.067 38 Y CB 4.268 42.433 38.460 -0.492 0.000 1.199 38 Y HN 0.481 8.593 8.280 -0.280 0.000 0.450 39 A N 6.508 128.864 122.820 -0.774 0.000 2.287 39 A HA 0.605 nan 4.320 nan 0.000 0.317 39 A C -2.154 175.149 177.584 -0.468 0.000 1.220 39 A CA -2.021 49.749 52.037 -0.444 0.000 0.835 39 A CB 2.314 21.076 19.000 -0.397 0.000 1.180 39 A HN 0.775 8.384 8.150 -0.901 0.000 0.500 40 R N 2.389 122.901 120.500 0.020 0.000 2.738 40 R HA 0.363 nan 4.340 nan 0.000 0.275 40 R C 0.246 176.665 176.300 0.198 0.000 1.121 40 R CA -0.745 55.477 56.100 0.204 0.000 1.207 40 R CB 0.838 31.285 30.300 0.245 0.000 1.141 40 R HN 0.355 8.740 8.270 0.192 0.000 0.571 41 G N -2.280 106.633 108.800 0.188 0.000 2.588 41 G HA2 0.183 nan 3.960 nan 0.000 0.281 41 G HA3 0.183 nan 3.960 nan 0.000 0.281 41 G C -1.422 173.472 174.900 -0.010 0.000 1.236 41 G CA -1.638 43.431 45.100 -0.050 0.000 0.969 41 G HN 0.039 8.854 8.290 0.343 -0.319 0.504 42 S N -0.449 115.224 115.700 -0.045 0.000 2.549 42 S HA -0.216 nan 4.470 nan 0.000 0.286 42 S C 0.581 175.172 174.600 -0.015 0.000 1.314 42 S CA 2.168 60.352 58.200 -0.027 0.000 1.062 42 S CB 0.212 63.408 63.200 -0.008 0.000 0.865 42 S HN 0.066 8.318 8.310 -0.097 0.000 0.498 43 T N 1.500 116.028 114.554 -0.043 0.000 6.157 43 T HA -0.500 nan 4.350 nan 0.000 0.281 43 T C -0.347 174.347 174.700 -0.010 0.000 2.039 43 T CA 1.580 63.662 62.100 -0.029 0.000 3.312 43 T CB -1.379 67.488 68.868 -0.002 0.000 1.589 43 T HN 0.596 8.787 8.240 -0.081 0.000 1.129 44 E N 0.427 120.626 120.200 -0.001 0.000 2.349 44 E HA 0.128 nan 4.350 nan 0.000 0.262 44 E C 0.071 176.675 176.600 0.006 0.000 1.088 44 E CA -0.422 55.998 56.400 0.034 0.000 0.899 44 E CB 1.653 31.411 29.700 0.097 0.000 1.044 44 E HN -0.552 7.746 8.360 -0.021 0.049 0.420 45 T N -2.895 111.671 114.554 0.021 0.000 2.902 45 T HA 0.210 nan 4.350 nan 0.000 0.280 45 T C 0.145 174.857 174.700 0.019 0.000 0.992 45 T CA -1.442 60.662 62.100 0.008 0.000 1.015 45 T CB 1.283 70.156 68.868 0.008 0.000 1.044 45 T HN 0.097 8.359 8.240 0.037 0.000 0.520 46 G N 2.753 111.558 108.800 0.007 0.000 2.582 46 G HA2 -0.398 nan 3.960 nan 0.000 0.288 46 G HA3 -0.398 nan 3.960 nan 0.000 0.288 46 G C -0.348 174.566 174.900 0.024 0.000 1.247 46 G CA 1.522 46.630 45.100 0.014 0.000 0.972 46 G HN 0.178 8.466 8.290 -0.004 0.000 0.557 47 N N 0.160 118.890 118.700 0.050 0.000 2.170 47 N HA 0.172 nan 4.740 nan 0.000 0.222 47 N C 0.326 175.931 175.510 0.158 0.000 1.218 47 N CA -0.119 52.980 53.050 0.082 0.000 0.889 47 N CB 1.704 40.228 38.487 0.061 0.000 1.083 47 N HN 0.128 8.537 8.380 0.049 0.000 0.520 48 L N -2.364 118.952 121.223 0.156 0.000 2.749 48 L HA 0.235 nan 4.340 nan 0.000 0.242 48 L C 0.066 177.074 176.870 0.230 0.000 1.103 48 L CA -0.017 54.960 54.840 0.228 0.000 0.906 48 L CB 1.106 43.220 42.059 0.090 0.000 1.228 48 L HN -0.023 8.268 8.230 0.102 0.000 0.517 49 G N -0.952 107.938 108.800 0.149 0.000 2.564 49 G HA2 -0.441 nan 3.960 nan 0.000 0.273 49 G HA3 -0.441 nan 3.960 nan 0.000 0.273 49 G C -0.175 174.767 174.900 0.070 0.000 1.242 49 G CA 0.887 46.066 45.100 0.131 0.000 0.951 49 G HN -0.264 8.092 8.290 0.111 0.000 0.564 50 T N -3.255 111.334 114.554 0.059 0.000 2.978 50 T HA -0.017 nan 4.350 nan 0.000 0.262 50 T C 1.102 175.729 174.700 -0.121 0.000 1.063 50 T CA 2.083 64.166 62.100 -0.028 0.000 1.140 50 T CB 0.434 69.281 68.868 -0.035 0.000 0.886 50 T HN -0.232 8.468 8.240 0.122 -0.387 0.470 51 L N -0.329 120.788 121.223 -0.177 0.000 2.357 51 L HA 0.304 nan 4.340 nan 0.000 0.211 51 L C 1.723 178.381 176.870 -0.353 0.000 1.075 51 L CA 0.931 55.570 54.840 -0.336 0.000 0.830 51 L CB -0.063 41.633 42.059 -0.605 0.000 0.996 51 L HN -0.389 7.797 8.230 -0.074 0.000 0.467 52 G N -0.113 108.432 108.800 -0.425 0.000 2.476 52 G HA2 -0.211 nan 3.960 nan 0.000 0.218 52 G HA3 -0.211 nan 3.960 nan 0.000 0.218 52 G C -1.878 172.878 174.900 -0.239 0.000 1.164 52 G CA 3.316 48.043 45.100 -0.620 0.000 0.768 52 G HN -0.262 7.894 8.290 -0.223 0.000 0.560 53 P HA -0.134 nan 4.420 nan 0.000 0.217 53 P C 2.070 179.321 177.300 -0.082 0.000 1.150 53 P CA 2.979 66.036 63.100 -0.072 0.000 0.832 53 P CB -0.269 31.401 31.700 -0.050 0.000 0.787 54 S N -1.068 114.564 115.700 -0.114 0.000 2.368 54 S HA -0.275 nan 4.470 nan 0.000 0.225 54 S C 2.175 176.713 174.600 -0.105 0.000 1.030 54 S CA 3.653 61.789 58.200 -0.106 0.000 0.999 54 S CB -0.402 62.720 63.200 -0.130 0.000 0.844 54 S HN -0.541 7.688 8.310 -0.136 0.000 0.459 55 I N 1.182 121.674 120.570 -0.129 0.000 2.252 55 I HA -0.469 nan 4.170 nan 0.000 0.245 55 I C 1.298 177.329 176.117 -0.143 0.000 1.102 55 I CA 3.717 64.937 61.300 -0.134 0.000 1.385 55 I CB -0.195 37.721 38.000 -0.139 0.000 1.064 55 I HN -0.760 7.350 8.210 -0.166 0.000 0.414 56 A N -0.286 122.484 122.820 -0.083 0.000 1.908 56 A HA -0.402 nan 4.320 nan 0.000 0.218 56 A C 1.955 179.529 177.584 -0.018 0.000 1.181 56 A CA 3.598 55.626 52.037 -0.015 0.000 0.627 56 A CB -0.966 18.067 19.000 0.055 0.000 0.818 56 A HN 0.243 8.348 8.150 -0.075 0.000 0.445 57 S N -2.147 113.534 115.700 -0.031 0.000 2.399 57 S HA -0.385 nan 4.470 nan 0.000 0.231 57 S C 2.104 176.678 174.600 -0.043 0.000 1.022 57 S CA 4.593 62.777 58.200 -0.027 0.000 0.983 57 S CB -0.487 62.693 63.200 -0.033 0.000 0.803 57 S HN 0.093 8.378 8.310 -0.042 0.000 0.480 58 N N 1.897 120.557 118.700 -0.066 0.000 2.354 58 N HA -0.099 nan 4.740 nan 0.000 0.179 58 N C 1.881 177.321 175.510 -0.116 0.000 1.021 58 N CA 2.618 55.616 53.050 -0.086 0.000 0.887 58 N CB 0.178 38.614 38.487 -0.085 0.000 0.974 58 N HN -0.657 7.568 8.380 -0.073 0.111 0.437 59 L N 0.356 121.524 121.223 -0.092 0.000 2.109 59 L HA -0.358 nan 4.340 nan 0.000 0.207 59 L C 1.602 178.480 176.870 0.013 0.000 1.086 59 L CA 3.701 58.514 54.840 -0.045 0.000 0.760 59 L CB -0.303 41.774 42.059 0.029 0.000 0.910 59 L HN 0.072 8.169 8.230 -0.090 0.080 0.437 60 E N -0.314 119.906 120.200 0.033 0.000 2.110 60 E HA -0.410 nan 4.350 nan 0.000 0.193 60 E C 2.966 179.561 176.600 -0.008 0.000 0.988 60 E CA 3.361 59.794 56.400 0.055 0.000 0.804 60 E CB -0.343 29.388 29.700 0.051 0.000 0.745 60 E HN 0.141 8.512 8.360 0.018 0.000 0.458 61 S N 0.283 115.947 115.700 -0.058 0.000 2.382 61 S HA -0.304 nan 4.470 nan 0.000 0.228 61 S C 1.503 176.016 174.600 -0.146 0.000 1.027 61 S CA 2.659 60.810 58.200 -0.082 0.000 0.991 61 S CB -0.085 63.064 63.200 -0.085 0.000 0.823 61 S HN -0.244 8.033 8.310 -0.056 0.000 0.469 62 A N 0.111 122.760 122.820 -0.285 0.000 1.898 62 A HA -0.085 nan 4.320 nan 0.000 0.214 62 A C 1.309 178.587 177.584 -0.510 0.000 1.183 62 A CA 2.699 54.432 52.037 -0.507 0.000 0.622 62 A CB 0.281 18.745 19.000 -0.893 0.000 0.824 62 A HN -0.520 7.362 8.150 -0.281 0.099 0.444 63 F N -5.365 114.574 119.950 -0.019 0.000 2.720 63 F HA 0.069 nan 4.527 nan 0.000 0.301 63 F C -0.251 175.544 175.800 -0.010 0.000 1.103 63 F CA -1.034 56.955 58.000 -0.018 0.000 1.291 63 F CB 1.558 40.545 39.000 -0.021 0.000 1.086 63 F HN -0.282 7.864 8.300 -0.258 0.000 0.592 64 G N -0.692 108.180 108.800 0.120 0.000 2.712 64 G HA2 -0.291 nan 3.960 nan 0.000 0.686 64 G HA3 -0.291 nan 3.960 nan 0.000 0.686 64 G C 0.225 175.193 174.900 0.113 0.000 1.321 64 G CA -0.747 44.406 45.100 0.088 0.000 0.813 64 G HN -0.443 7.793 8.290 0.061 0.090 0.599 65 K N 0.620 121.075 120.400 0.091 0.000 2.063 65 K HA -0.301 nan 4.320 nan 0.000 0.208 65 K C 1.724 178.408 176.600 0.140 0.000 1.048 65 K CA 2.683 59.037 56.287 0.111 0.000 0.928 65 K CB -0.363 32.189 32.500 0.086 0.000 0.713 65 K HN 0.348 8.640 8.250 0.069 0.000 0.442 66 D N -3.395 117.072 120.400 0.112 0.000 2.347 66 D HA -0.057 nan 4.640 nan 0.000 0.215 66 D C 0.722 177.050 176.300 0.047 0.000 0.976 66 D CA 1.673 55.740 54.000 0.112 0.000 0.884 66 D CB -0.392 40.456 40.800 0.079 0.000 0.915 66 D HN 0.124 8.548 8.370 0.089 0.000 0.526 67 G N -1.890 106.942 108.800 0.054 0.000 2.603 67 G HA2 -0.017 nan 3.960 nan 0.000 0.214 67 G HA3 -0.017 nan 3.960 nan 0.000 0.214 67 G C -2.024 172.833 174.900 -0.071 0.000 1.140 67 G CA 0.375 45.473 45.100 -0.004 0.000 0.800 67 G HN -0.488 7.672 8.290 0.100 0.189 0.533 68 V N -1.485 118.456 119.914 0.045 0.000 2.638 68 V HA 0.605 nan 4.120 nan 0.000 0.306 68 V C -1.917 174.330 176.094 0.255 0.000 1.052 68 V CA -1.984 60.354 62.300 0.063 0.000 0.885 68 V CB 2.218 34.154 31.823 0.188 0.000 0.999 68 V HN -0.822 7.442 8.190 0.124 0.000 0.424 69 W N 7.929 129.269 121.300 0.066 0.000 2.429 69 W HA 0.390 nan 4.660 nan 0.000 0.314 69 W C -1.708 174.884 176.519 0.122 0.000 1.062 69 W CA -3.558 53.831 57.345 0.073 0.000 1.211 69 W CB 1.966 31.454 29.460 0.046 0.000 1.305 69 W HN 0.593 8.877 8.180 0.174 0.000 0.476 70 I N 3.620 124.383 120.570 0.322 0.000 2.377 70 I HA 0.567 nan 4.170 nan 0.000 0.293 70 I C -2.705 173.504 176.117 0.153 0.000 0.987 70 I CA -2.269 59.204 61.300 0.289 0.000 1.185 70 I CB 2.962 41.142 38.000 0.301 0.000 1.341 70 I HN 0.442 9.177 8.210 0.270 -0.363 0.455 71 Q N 8.408 128.268 119.800 0.100 0.000 2.290 71 Q HA 0.561 nan 4.340 nan 0.000 0.269 71 Q C -1.338 174.645 176.000 -0.029 0.000 1.016 71 Q CA -2.059 53.751 55.803 0.011 0.000 0.754 71 Q CB 3.700 32.429 28.738 -0.016 0.000 1.247 71 Q HN 0.699 9.031 8.270 0.104 0.000 0.451 72 G N 3.504 112.311 108.800 0.012 0.000 2.476 72 G HA2 0.488 nan 3.960 nan 0.000 0.286 72 G HA3 0.488 nan 3.960 nan 0.000 0.286 72 G C -1.785 173.113 174.900 -0.003 0.000 1.177 72 G CA -1.330 43.797 45.100 0.044 0.000 0.870 72 G HN 0.148 8.445 8.290 0.013 0.000 0.528 73 V N 2.040 121.958 119.914 0.007 0.000 2.353 73 V HA 0.127 nan 4.120 nan 0.000 0.264 73 V C -0.574 175.590 176.094 0.118 0.000 1.049 73 V CA 0.387 62.690 62.300 0.005 0.000 0.896 73 V CB -1.299 30.479 31.823 -0.074 0.000 1.025 73 V HN -0.047 8.159 8.190 0.026 0.000 0.475 74 G N 4.160 112.998 108.800 0.064 0.000 3.410 74 G HA2 0.293 nan 3.960 nan 0.000 0.189 74 G HA3 0.293 nan 3.960 nan 0.000 0.189 74 G C -0.470 174.465 174.900 0.059 0.000 1.404 74 G CA -0.482 44.653 45.100 0.059 0.000 0.898 74 G HN -0.366 7.937 8.290 0.021 0.000 0.650 75 G N 1.718 110.532 108.800 0.023 0.000 2.665 75 G HA2 -0.354 nan 3.960 nan 0.000 0.326 75 G HA3 -0.354 nan 3.960 nan 0.000 0.326 75 G C 0.187 175.105 174.900 0.031 0.000 1.231 75 G CA 1.031 46.142 45.100 0.019 0.000 0.992 75 G HN -0.125 8.171 8.290 0.010 0.000 0.549 76 A N 2.863 125.711 122.820 0.046 0.000 2.167 76 A HA -0.003 nan 4.320 nan 0.000 0.214 76 A C 0.126 177.776 177.584 0.109 0.000 1.151 76 A CA 0.549 52.618 52.037 0.054 0.000 0.735 76 A CB 0.593 19.621 19.000 0.047 0.000 0.802 76 A HN -0.221 8.265 8.150 0.041 -0.311 0.467 77 Y N 0.258 120.543 120.300 -0.025 0.000 2.539 77 Y HA -0.016 nan 4.550 nan 0.000 0.352 77 Y C -0.663 175.225 175.900 -0.020 0.000 1.004 77 Y CA -1.806 56.278 58.100 -0.026 0.000 1.278 77 Y CB -0.176 38.260 38.460 -0.039 0.000 1.136 77 Y HN -0.079 8.160 8.280 0.181 0.149 0.528 78 R N 8.498 128.871 120.500 -0.211 0.000 2.246 78 R HA -0.126 nan 4.340 nan 0.000 0.199 78 R C -0.845 175.195 176.300 -0.432 0.000 0.984 78 R CA -1.036 54.909 56.100 -0.258 0.000 1.015 78 R CB 0.102 30.336 30.300 -0.109 0.000 0.930 78 R HN -0.147 8.116 8.270 -0.013 0.000 0.475 79 A N -1.426 120.917 122.820 -0.794 0.000 2.687 79 A HA -0.255 nan 4.320 nan 0.000 0.299 79 A C -0.679 176.783 177.584 -0.204 0.000 1.497 79 A CA 0.542 52.211 52.037 -0.614 0.000 0.751 79 A CB -1.956 16.672 19.000 -0.620 0.000 1.048 79 A HN 0.032 7.554 8.150 -0.971 0.046 0.464 80 T N 0.915 115.404 114.554 -0.109 0.000 2.814 80 T HA 0.065 nan 4.350 nan 0.000 0.297 80 T C 1.122 175.813 174.700 -0.016 0.000 0.956 80 T CA 0.507 62.577 62.100 -0.049 0.000 1.123 80 T CB 0.611 69.463 68.868 -0.027 0.000 0.902 80 T HN -0.038 8.143 8.240 -0.099 0.000 0.528 81 L N 8.003 129.216 121.223 -0.016 0.000 2.043 81 L HA -0.261 nan 4.340 nan 0.000 0.212 81 L C 1.654 178.524 176.870 0.000 0.000 1.075 81 L CA 3.251 58.088 54.840 -0.004 0.000 0.752 81 L CB -0.395 41.661 42.059 -0.005 0.000 0.891 81 L HN 0.660 8.876 8.230 -0.023 0.000 0.432 82 G N -4.420 104.379 108.800 -0.001 0.000 2.448 82 G HA2 -0.316 nan 3.960 nan 0.000 0.219 82 G HA3 -0.316 nan 3.960 nan 0.000 0.219 82 G C 1.203 176.107 174.900 0.007 0.000 1.127 82 G CA 1.895 46.996 45.100 0.001 0.000 0.766 82 G HN 0.302 8.575 8.290 -0.004 0.015 0.552 83 D N 1.390 121.800 120.400 0.017 0.000 2.371 83 D HA -0.047 nan 4.640 nan 0.000 0.221 83 D C 2.098 178.413 176.300 0.026 0.000 0.986 83 D CA 1.910 55.926 54.000 0.028 0.000 0.899 83 D CB -0.602 40.229 40.800 0.052 0.000 0.902 83 D HN -0.327 7.898 8.370 0.016 0.154 0.530 84 N N 0.100 118.810 118.700 0.018 0.000 2.381 84 N HA -0.252 nan 4.740 nan 0.000 0.182 84 N C 0.238 175.747 175.510 -0.003 0.000 1.025 84 N CA 2.624 55.679 53.050 0.008 0.000 0.888 84 N CB -0.097 38.387 38.487 -0.005 0.000 0.965 84 N HN -0.259 8.082 8.380 0.014 0.048 0.438 85 A N -3.046 119.772 122.820 -0.003 0.000 2.251 85 A HA 0.042 nan 4.320 nan 0.000 0.209 85 A C 0.280 177.861 177.584 -0.004 0.000 1.187 85 A CA -0.108 51.925 52.037 -0.007 0.000 0.823 85 A CB 0.391 19.387 19.000 -0.007 0.000 0.846 85 A HN -0.686 7.427 8.150 0.001 0.038 0.486 86 L N 0.139 121.363 121.223 0.001 0.000 2.464 86 L HA 0.222 nan 4.340 nan 0.000 0.264 86 L C -0.640 176.229 176.870 -0.002 0.000 1.199 86 L CA -1.649 53.193 54.840 0.002 0.000 0.818 86 L CB -0.957 41.107 42.059 0.009 0.000 1.102 86 L HN -0.607 7.451 8.230 0.005 0.175 0.473 87 P HA -0.256 nan 4.420 nan 0.000 0.217 87 P C 0.977 178.273 177.300 -0.006 0.000 1.158 87 P CA 2.988 66.085 63.100 -0.005 0.000 0.887 87 P CB 0.064 31.762 31.700 -0.003 0.000 0.792 88 R N -6.188 114.310 120.500 -0.002 0.000 2.359 88 R HA 0.038 nan 4.340 nan 0.000 0.231 88 R C 0.375 176.676 176.300 0.001 0.000 0.913 88 R CA -0.479 55.620 56.100 -0.001 0.000 1.075 88 R CB -0.292 30.008 30.300 0.000 0.000 1.087 88 R HN 0.060 8.330 8.270 -0.000 0.000 0.515 89 G N -2.038 106.762 108.800 -0.000 0.000 2.159 89 G HA2 -0.270 nan 3.960 nan 0.000 0.256 89 G HA3 -0.270 nan 3.960 nan 0.000 0.256 89 G C -1.993 172.917 174.900 0.017 0.000 0.977 89 G CA 0.291 45.393 45.100 0.004 0.000 0.652 89 G HN 0.130 8.225 8.290 -0.002 0.193 0.531 90 T N -2.971 111.592 114.554 0.016 0.000 2.693 90 T HA 0.215 nan 4.350 nan 0.000 0.304 90 T C -1.942 172.774 174.700 0.027 0.000 1.471 90 T CA -1.179 60.940 62.100 0.032 0.000 0.993 90 T CB 2.216 71.082 68.868 -0.003 0.000 1.554 90 T HN -0.868 7.327 8.240 0.010 0.051 0.496 91 S N 0.234 115.962 115.700 0.046 0.000 2.632 91 S HA 0.385 nan 4.470 nan 0.000 0.271 91 S C 1.587 176.198 174.600 0.019 0.000 1.260 91 S CA -0.903 57.319 58.200 0.036 0.000 1.010 91 S CB 1.433 64.665 63.200 0.054 0.000 0.965 91 S HN 0.396 8.751 8.310 0.074 0.000 0.534 92 S N 4.013 119.722 115.700 0.015 0.000 2.382 92 S HA -0.277 nan 4.470 nan 0.000 0.228 92 S C 1.641 176.247 174.600 0.011 0.000 1.027 92 S CA 3.480 61.685 58.200 0.008 0.000 0.991 92 S CB -0.619 62.585 63.200 0.008 0.000 0.823 92 S HN 0.658 8.977 8.310 0.016 0.000 0.469 93 A N 0.797 123.629 122.820 0.021 0.000 1.933 93 A HA -0.154 nan 4.320 nan 0.000 0.218 93 A C 1.789 179.391 177.584 0.031 0.000 1.175 93 A CA 2.788 54.841 52.037 0.026 0.000 0.628 93 A CB -1.074 17.947 19.000 0.034 0.000 0.814 93 A HN 0.177 8.341 8.150 0.024 0.000 0.444 94 A N -1.374 121.472 122.820 0.043 0.000 1.898 94 A HA -0.269 nan 4.320 nan 0.000 0.216 94 A C 2.007 179.549 177.584 -0.069 0.000 1.181 94 A CA 2.793 54.842 52.037 0.019 0.000 0.620 94 A CB -0.662 18.358 19.000 0.035 0.000 0.819 94 A HN -0.481 7.615 8.150 0.052 0.085 0.442 95 I N -1.335 119.203 120.570 -0.053 0.000 2.226 95 I HA -0.597 nan 4.170 nan 0.000 0.245 95 I C 1.658 177.764 176.117 -0.018 0.000 1.100 95 I CA 4.076 65.348 61.300 -0.046 0.000 1.374 95 I CB -0.337 37.647 38.000 -0.025 0.000 1.057 95 I HN -0.492 7.698 8.210 -0.033 0.000 0.413 96 R N -0.441 120.056 120.500 -0.006 0.000 2.096 96 R HA -0.458 nan 4.340 nan 0.000 0.235 96 R C 1.940 178.240 176.300 -0.000 0.000 1.127 96 R CA 4.080 60.183 56.100 0.004 0.000 0.968 96 R CB -0.290 30.015 30.300 0.007 0.000 0.861 96 R HN 0.042 8.309 8.270 -0.004 0.000 0.440 97 E N -0.420 119.774 120.200 -0.010 0.000 2.051 97 E HA -0.283 nan 4.350 nan 0.000 0.192 97 E C 2.190 178.758 176.600 -0.053 0.000 0.991 97 E CA 2.756 59.145 56.400 -0.018 0.000 0.799 97 E CB -0.466 29.235 29.700 0.002 0.000 0.748 97 E HN -0.492 7.772 8.360 -0.008 0.091 0.449 98 M N -0.079 119.471 119.600 -0.083 0.000 2.200 98 M HA -0.256 nan 4.480 nan 0.000 0.265 98 M C 2.015 178.295 176.300 -0.033 0.000 1.066 98 M CA 3.550 58.764 55.300 -0.143 0.000 1.127 98 M CB 0.110 32.614 32.600 -0.159 0.000 1.379 98 M HN -0.497 7.745 8.290 -0.081 0.000 0.420 99 L N -1.354 119.914 121.223 0.075 0.000 2.042 99 L HA -0.330 nan 4.340 nan 0.000 0.210 99 L C 2.122 179.059 176.870 0.111 0.000 1.076 99 L CA 2.771 57.707 54.840 0.161 0.000 0.749 99 L CB -0.905 41.205 42.059 0.084 0.000 0.893 99 L HN 0.421 8.673 8.230 0.036 0.000 0.432 100 G N -2.252 106.571 108.800 0.038 0.000 2.432 100 G HA2 -0.318 nan 3.960 nan 0.000 0.219 100 G HA3 -0.318 nan 3.960 nan 0.000 0.219 100 G C 1.234 176.136 174.900 0.003 0.000 1.135 100 G CA 2.160 47.273 45.100 0.022 0.000 0.767 100 G HN -0.025 8.277 8.290 0.020 0.000 0.550 101 L N 1.212 122.397 121.223 -0.064 0.000 2.109 101 L HA -0.274 nan 4.340 nan 0.000 0.207 101 L C 2.020 178.829 176.870 -0.101 0.000 1.086 101 L CA 2.582 57.349 54.840 -0.122 0.000 0.760 101 L CB -0.144 41.772 42.059 -0.239 0.000 0.910 101 L HN -0.508 7.548 8.230 -0.086 0.122 0.437 102 F N -0.711 119.232 119.950 -0.012 0.000 2.146 102 F HA -0.453 nan 4.527 nan 0.000 0.298 102 F C 2.372 178.176 175.800 0.006 0.000 1.096 102 F CA 4.367 62.363 58.000 -0.006 0.000 1.275 102 F CB -0.789 38.198 39.000 -0.022 0.000 1.008 102 F HN -0.220 8.027 8.300 -0.088 0.000 0.480 103 Q N -1.285 118.625 119.800 0.184 0.000 2.079 103 Q HA -0.403 nan 4.340 nan 0.000 0.200 103 Q C 2.626 178.675 176.000 0.082 0.000 0.974 103 Q CA 3.541 59.410 55.803 0.110 0.000 0.840 103 Q CB -0.284 28.501 28.738 0.078 0.000 0.898 103 Q HN 0.136 8.516 8.270 0.182 0.000 0.430 104 Q N -0.174 119.665 119.800 0.065 0.000 2.084 104 Q HA -0.364 nan 4.340 nan 0.000 0.202 104 Q C 2.342 178.392 176.000 0.083 0.000 0.978 104 Q CA 3.083 58.920 55.803 0.057 0.000 0.844 104 Q CB -0.177 28.581 28.738 0.033 0.000 0.898 104 Q HN 0.177 8.480 8.270 0.054 0.000 0.426 105 A N -0.761 122.119 122.820 0.100 0.000 1.902 105 A HA -0.336 nan 4.320 nan 0.000 0.217 105 A C 1.982 179.630 177.584 0.108 0.000 1.181 105 A CA 3.083 55.197 52.037 0.127 0.000 0.623 105 A CB -0.807 18.278 19.000 0.142 0.000 0.818 105 A HN 0.148 8.273 8.150 0.090 0.078 0.443 106 N N -3.557 115.205 118.700 0.103 0.000 2.166 106 N HA -0.261 nan 4.740 nan 0.000 0.186 106 N C 1.822 177.366 175.510 0.057 0.000 1.019 106 N CA 2.839 55.934 53.050 0.074 0.000 0.856 106 N CB 0.257 38.787 38.487 0.072 0.000 0.993 106 N HN -0.202 8.251 8.380 0.123 0.000 0.426 107 T N 0.799 115.389 114.554 0.061 0.000 2.809 107 T HA -0.109 nan 4.350 nan 0.000 0.260 107 T C 1.083 175.817 174.700 0.057 0.000 1.039 107 T CA 2.723 64.854 62.100 0.051 0.000 1.141 107 T CB 0.055 68.951 68.868 0.047 0.000 0.869 107 T HN -0.354 7.928 8.240 0.069 0.000 0.437 108 K N 0.749 121.197 120.400 0.079 0.000 2.097 108 K HA -0.097 nan 4.320 nan 0.000 0.205 108 K C -0.262 176.394 176.600 0.093 0.000 1.050 108 K CA 2.694 59.043 56.287 0.102 0.000 0.938 108 K CB 1.370 33.962 32.500 0.152 0.000 0.718 108 K HN -0.070 8.231 8.250 0.085 0.000 0.442 109 c N -0.473 118.170 118.600 0.071 0.000 3.328 109 c HA 0.547 nan 4.570 nan 0.000 0.230 109 c C -1.653 172.438 174.090 0.001 0.000 1.232 109 c CA -2.459 53.878 56.329 0.012 0.000 1.431 109 c CB -1.701 40.782 42.510 -0.045 0.000 1.818 109 c HN 0.049 8.328 8.230 0.081 0.000 0.484 110 P HA -0.140 nan 4.420 nan 0.000 0.222 110 P C -0.075 177.218 177.300 -0.012 0.000 1.147 110 P CA 2.001 65.103 63.100 0.004 0.000 0.790 110 P CB 0.200 31.904 31.700 0.007 0.000 0.780 111 D N -1.519 118.862 120.400 -0.031 0.000 2.340 111 D HA 0.078 nan 4.640 nan 0.000 0.217 111 D C -1.156 175.106 176.300 -0.063 0.000 1.081 111 D CA -0.487 53.488 54.000 -0.042 0.000 0.842 111 D CB -0.280 40.492 40.800 -0.047 0.000 0.934 111 D HN 0.163 8.475 8.370 -0.038 0.035 0.511 112 A N -0.122 122.656 122.820 -0.071 0.000 2.371 112 A HA 0.204 nan 4.320 nan 0.000 0.257 112 A C 0.029 177.576 177.584 -0.062 0.000 1.089 112 A CA -0.075 51.902 52.037 -0.100 0.000 0.794 112 A CB 0.658 19.587 19.000 -0.119 0.000 1.029 112 A HN -0.607 7.445 8.150 -0.052 0.066 0.488 113 T N 4.055 118.559 114.554 -0.085 0.000 2.856 113 T HA 0.263 nan 4.350 nan 0.000 0.292 113 T C -0.754 173.938 174.700 -0.013 0.000 0.980 113 T CA 0.839 62.908 62.100 -0.051 0.000 1.091 113 T CB 0.447 69.263 68.868 -0.087 0.000 0.936 113 T HN 0.256 8.418 8.240 -0.131 0.000 0.503 114 L N 4.816 126.071 121.223 0.054 0.000 2.344 114 L HA 1.032 nan 4.340 nan 0.000 0.272 114 L C -1.367 175.606 176.870 0.171 0.000 1.035 114 L CA -1.143 53.776 54.840 0.132 0.000 0.807 114 L CB 1.750 43.925 42.059 0.193 0.000 1.237 114 L HN 0.219 8.480 8.230 0.052 0.000 0.442 115 I N -6.023 114.706 120.570 0.265 0.000 2.994 115 I HA 0.940 nan 4.170 nan 0.000 0.306 115 I C -2.299 174.094 176.117 0.460 0.000 1.195 115 I CA -1.718 59.791 61.300 0.349 0.000 1.001 115 I CB 3.878 42.088 38.000 0.350 0.000 1.244 115 I HN 0.482 8.865 8.210 0.288 0.000 0.437 116 A N -0.066 123.016 122.820 0.436 0.000 2.566 116 A HA 0.972 nan 4.320 nan 0.000 0.292 116 A C -2.199 175.597 177.584 0.354 0.000 1.112 116 A CA -1.497 50.704 52.037 0.272 0.000 0.707 116 A CB 3.630 22.779 19.000 0.248 0.000 1.302 116 A HN 0.350 8.751 8.150 0.418 0.000 0.409 117 G N -3.304 105.602 108.800 0.176 0.000 2.576 117 G HA2 0.711 nan 3.960 nan 0.000 0.290 117 G HA3 0.711 nan 3.960 nan 0.000 0.290 117 G C -2.735 172.151 174.900 -0.023 0.000 1.442 117 G CA -0.020 45.264 45.100 0.306 0.000 0.792 117 G HN -0.075 8.184 8.290 -0.052 0.000 0.491 118 G N -2.739 106.085 108.800 0.040 0.000 2.667 118 G HA2 0.602 nan 3.960 nan 0.000 0.294 118 G HA3 0.602 nan 3.960 nan 0.000 0.294 118 G C -3.573 171.461 174.900 0.223 0.000 1.467 118 G CA 0.283 45.270 45.100 -0.188 0.000 0.852 118 G HN -0.054 8.366 8.290 0.217 0.000 0.521 119 Y N 3.079 123.391 120.300 0.020 0.000 2.350 119 Y HA 0.719 nan 4.550 nan 0.000 0.338 119 Y C -1.497 174.471 175.900 0.113 0.000 0.961 119 Y CA -2.904 55.287 58.100 0.151 0.000 1.100 119 Y CB 2.129 40.667 38.460 0.130 0.000 1.179 119 Y HN 0.045 8.326 8.280 0.003 0.000 0.454 120 A N 8.021 130.815 122.820 -0.043 0.000 5.295 120 A HA -0.599 nan 4.320 nan 0.000 0.313 120 A C 0.200 177.787 177.584 0.004 0.000 1.912 120 A CA 2.622 54.599 52.037 -0.099 0.000 0.714 120 A CB -1.571 17.112 19.000 -0.528 0.000 1.319 120 A HN 0.808 9.098 8.150 0.233 0.000 0.375 121 Q N 3.305 123.100 119.800 -0.008 0.000 2.152 121 Q HA -0.344 nan 4.340 nan 0.000 0.206 121 Q C 2.223 178.247 176.000 0.039 0.000 0.985 121 Q CA 2.786 58.622 55.803 0.055 0.000 0.863 121 Q CB -0.307 28.499 28.738 0.112 0.000 0.904 121 Q HN 0.672 8.911 8.270 -0.050 0.000 0.422 122 G N -2.949 105.871 108.800 0.034 0.000 2.448 122 G HA2 -0.264 nan 3.960 nan 0.000 0.219 122 G HA3 -0.264 nan 3.960 nan 0.000 0.219 122 G C 0.318 175.160 174.900 -0.097 0.000 1.127 122 G CA 1.439 46.488 45.100 -0.084 0.000 0.766 122 G HN 0.041 8.363 8.290 0.051 -0.001 0.552 123 A N 1.831 124.659 122.820 0.013 0.000 1.930 123 A HA -0.078 nan 4.320 nan 0.000 0.215 123 A C 1.646 179.283 177.584 0.087 0.000 1.176 123 A CA 2.628 54.685 52.037 0.033 0.000 0.632 123 A CB -0.703 18.383 19.000 0.145 0.000 0.819 123 A HN -0.249 7.764 8.150 0.052 0.168 0.445 124 A N -0.622 122.289 122.820 0.151 0.000 1.930 124 A HA -0.220 nan 4.320 nan 0.000 0.217 124 A C 1.662 179.261 177.584 0.026 0.000 1.175 124 A CA 2.888 55.012 52.037 0.146 0.000 0.627 124 A CB -0.672 18.377 19.000 0.081 0.000 0.815 124 A HN -0.353 7.876 8.150 0.131 0.000 0.443 125 L N -0.903 120.279 121.223 -0.069 0.000 2.017 125 L HA -0.346 nan 4.340 nan 0.000 0.208 125 L C 1.622 178.419 176.870 -0.121 0.000 1.073 125 L CA 2.693 57.437 54.840 -0.160 0.000 0.745 125 L CB -0.775 41.052 42.059 -0.387 0.000 0.894 125 L HN 0.235 8.315 8.230 -0.072 0.106 0.432 126 A N -1.641 121.107 122.820 -0.120 0.000 1.902 126 A HA -0.389 nan 4.320 nan 0.000 0.217 126 A C 1.822 179.358 177.584 -0.081 0.000 1.181 126 A CA 3.218 55.206 52.037 -0.082 0.000 0.623 126 A CB -1.042 17.894 19.000 -0.107 0.000 0.818 126 A HN 0.262 8.221 8.150 -0.137 0.108 0.443 127 A N -2.164 120.614 122.820 -0.070 0.000 1.902 127 A HA -0.292 nan 4.320 nan 0.000 0.217 127 A C 1.899 179.471 177.584 -0.020 0.000 1.181 127 A CA 2.894 54.905 52.037 -0.044 0.000 0.623 127 A CB -0.649 18.414 19.000 0.106 0.000 0.818 127 A HN 0.047 8.166 8.150 -0.052 0.000 0.443 128 A N -2.179 120.639 122.820 -0.005 0.000 1.898 128 A HA -0.288 nan 4.320 nan 0.000 0.216 128 A C 2.212 179.782 177.584 -0.024 0.000 1.181 128 A CA 2.986 55.017 52.037 -0.009 0.000 0.620 128 A CB -0.679 18.314 19.000 -0.011 0.000 0.819 128 A HN 0.251 8.403 8.150 0.003 0.000 0.442 129 S N -0.153 115.534 115.700 -0.021 0.000 2.356 129 S HA -0.350 nan 4.470 nan 0.000 0.223 129 S C 2.090 176.650 174.600 -0.067 0.000 1.032 129 S CA 4.508 62.714 58.200 0.010 0.000 1.005 129 S CB -0.067 63.208 63.200 0.126 0.000 0.867 129 S HN -0.153 8.141 8.310 -0.027 0.000 0.449 130 I N 1.274 121.758 120.570 -0.144 0.000 2.315 130 I HA -0.521 nan 4.170 nan 0.000 0.248 130 I C 1.272 177.289 176.117 -0.167 0.000 1.117 130 I CA 4.147 65.277 61.300 -0.283 0.000 1.404 130 I CB -0.148 37.605 38.000 -0.411 0.000 1.071 130 I HN -0.008 8.138 8.210 -0.107 0.000 0.419 131 E N 0.505 120.650 120.200 -0.092 0.000 2.118 131 E HA -0.438 nan 4.350 nan 0.000 0.195 131 E C 1.577 178.155 176.600 -0.038 0.000 0.992 131 E CA 3.370 59.746 56.400 -0.040 0.000 0.804 131 E CB -0.129 29.563 29.700 -0.013 0.000 0.741 131 E HN -0.349 7.960 8.360 -0.085 0.000 0.458 132 D N -2.657 117.718 120.400 -0.042 0.000 2.323 132 D HA -0.066 nan 4.640 nan 0.000 0.209 132 D C 0.992 177.269 176.300 -0.038 0.000 0.973 132 D CA 0.612 54.595 54.000 -0.029 0.000 0.874 132 D CB 0.304 41.095 40.800 -0.015 0.000 0.930 132 D HN -0.590 7.657 8.370 -0.046 0.096 0.521 133 L N 0.676 121.854 121.223 -0.074 0.000 2.483 133 L HA -0.171 nan 4.340 nan 0.000 0.276 133 L C -0.423 176.408 176.870 -0.064 0.000 1.213 133 L CA -0.025 54.759 54.840 -0.093 0.000 0.843 133 L CB 0.797 42.727 42.059 -0.214 0.000 1.107 133 L HN -0.671 7.336 8.230 -0.100 0.163 0.487 134 D N 2.480 122.854 120.400 -0.044 0.000 2.493 134 D HA -0.079 nan 4.640 nan 0.000 0.240 134 D C 1.063 177.339 176.300 -0.038 0.000 1.142 134 D CA 0.852 54.835 54.000 -0.029 0.000 0.872 134 D CB 1.272 42.064 40.800 -0.014 0.000 1.173 134 D HN -0.064 8.284 8.370 -0.036 0.000 0.467 135 S N 7.314 122.999 115.700 -0.025 0.000 2.380 135 S HA -0.373 nan 4.470 nan 0.000 0.229 135 S C 1.293 175.882 174.600 -0.018 0.000 1.043 135 S CA 3.394 61.583 58.200 -0.018 0.000 1.038 135 S CB 0.055 63.249 63.200 -0.010 0.000 0.872 135 S HN 0.516 8.814 8.310 -0.019 0.000 0.456 136 A N -0.258 122.554 122.820 -0.015 0.000 2.067 136 A HA -0.119 nan 4.320 nan 0.000 0.219 136 A C 1.176 178.752 177.584 -0.013 0.000 1.158 136 A CA 2.449 54.480 52.037 -0.010 0.000 0.661 136 A CB -0.536 18.462 19.000 -0.005 0.000 0.801 136 A HN -0.448 7.895 8.150 -0.013 -0.201 0.452 137 I N -3.622 116.932 120.570 -0.027 0.000 2.494 137 I HA -0.177 nan 4.170 nan 0.000 0.250 137 I C 2.012 178.078 176.117 -0.084 0.000 1.112 137 I CA 2.164 63.442 61.300 -0.036 0.000 1.438 137 I CB 0.325 38.305 38.000 -0.033 0.000 1.111 137 I HN -0.578 7.471 8.210 -0.032 0.141 0.431 138 R N 1.341 121.775 120.500 -0.111 0.000 2.105 138 R HA -0.405 nan 4.340 nan 0.000 0.239 138 R C 2.204 178.513 176.300 0.014 0.000 1.135 138 R CA 3.881 59.912 56.100 -0.114 0.000 0.967 138 R CB -0.235 30.024 30.300 -0.068 0.000 0.861 138 R HN 0.141 8.354 8.270 -0.095 0.000 0.442 139 D N -1.436 118.972 120.400 0.014 0.000 2.350 139 D HA -0.078 nan 4.640 nan 0.000 0.216 139 D C 1.388 177.703 176.300 0.025 0.000 0.968 139 D CA 2.444 56.459 54.000 0.025 0.000 0.894 139 D CB -0.813 39.989 40.800 0.002 0.000 0.909 139 D HN 0.013 8.375 8.370 -0.007 0.004 0.520 140 K N -1.156 119.257 120.400 0.021 0.000 2.426 140 K HA 0.015 nan 4.320 nan 0.000 0.193 140 K C -0.318 176.316 176.600 0.056 0.000 1.028 140 K CA 0.325 56.628 56.287 0.027 0.000 1.047 140 K CB 0.670 33.183 32.500 0.022 0.000 0.821 140 K HN -0.303 7.769 8.250 0.004 0.180 0.513 141 I N 0.973 121.595 120.570 0.087 0.000 2.294 141 I HA -0.068 nan 4.170 nan 0.000 0.295 141 I C -0.009 176.230 176.117 0.203 0.000 1.098 141 I CA -0.172 61.215 61.300 0.146 0.000 1.277 141 I CB -0.707 37.350 38.000 0.094 0.000 1.434 141 I HN -0.323 7.768 8.210 0.084 0.169 0.498 142 A N 8.932 131.829 122.820 0.128 0.000 2.066 142 A HA -0.012 nan 4.320 nan 0.000 0.218 142 A C -0.568 177.069 177.584 0.089 0.000 1.157 142 A CA 1.370 53.449 52.037 0.070 0.000 0.670 142 A CB 0.325 19.332 19.000 0.011 0.000 0.804 142 A HN 0.493 8.707 8.150 0.107 0.000 0.453 143 G N -5.058 103.861 108.800 0.198 0.000 2.702 143 G HA2 0.095 nan 3.960 nan 0.000 0.296 143 G HA3 0.095 nan 3.960 nan 0.000 0.296 143 G C -2.587 172.546 174.900 0.389 0.000 1.463 143 G CA -0.179 45.081 45.100 0.266 0.000 0.890 143 G HN -0.808 7.592 8.290 0.230 0.029 0.534 144 T N 3.534 118.371 114.554 0.471 0.000 2.881 144 T HA 0.751 nan 4.350 nan 0.000 0.290 144 T C -1.397 173.446 174.700 0.239 0.000 1.000 144 T CA -0.440 61.838 62.100 0.297 0.000 0.978 144 T CB 2.507 71.419 68.868 0.074 0.000 0.997 144 T HN 0.397 8.992 8.240 0.591 0.000 0.443 145 V N 1.409 121.441 119.914 0.197 0.000 2.513 145 V HA 1.102 nan 4.120 nan 0.000 0.299 145 V C -2.030 173.987 176.094 -0.127 0.000 1.035 145 V CA -2.754 59.550 62.300 0.008 0.000 0.889 145 V CB 1.137 33.006 31.823 0.076 0.000 0.988 145 V HN 0.489 8.850 8.190 0.285 0.000 0.440 146 L N 3.202 124.257 121.223 -0.279 0.000 2.381 146 L HA 0.809 nan 4.340 nan 0.000 0.274 146 L C -1.293 175.447 176.870 -0.215 0.000 0.988 146 L CA -1.192 53.510 54.840 -0.229 0.000 0.824 146 L CB 2.768 44.589 42.059 -0.398 0.000 1.263 146 L HN 0.395 8.440 8.230 -0.310 0.000 0.410 147 F N 0.458 120.450 119.950 0.069 0.000 2.469 147 F HA 0.556 nan 4.527 nan 0.000 0.332 147 F C 0.558 176.269 175.800 -0.148 0.000 1.103 147 F CA -1.555 56.331 58.000 -0.190 0.000 0.979 147 F CB 1.638 40.397 39.000 -0.402 0.000 1.137 147 F HN 0.636 9.139 8.300 0.339 0.000 0.463 148 G N 2.631 111.350 108.800 -0.134 0.000 2.366 148 G HA2 -0.546 nan 3.960 nan 0.000 0.299 148 G HA3 -0.546 nan 3.960 nan 0.000 0.299 148 G C -1.057 174.052 174.900 0.348 0.000 1.020 148 G CA 0.686 45.961 45.100 0.291 0.000 1.026 148 G HN 0.567 8.670 8.290 -0.313 0.000 0.512 149 Y N 1.231 121.608 120.300 0.128 0.000 2.697 149 Y HA -0.158 nan 4.550 nan 0.000 0.349 149 Y C 0.171 176.114 175.900 0.072 0.000 1.120 149 Y CA -2.065 56.083 58.100 0.080 0.000 1.468 149 Y CB -0.004 38.480 38.460 0.040 0.000 1.182 149 Y HN -0.736 7.755 8.280 0.351 0.000 0.525 150 T N 4.166 118.764 114.554 0.073 0.000 3.035 150 T HA -0.163 nan 4.350 nan 0.000 0.268 150 T C 0.188 174.749 174.700 -0.233 0.000 1.109 150 T CA 1.541 63.604 62.100 -0.062 0.000 1.119 150 T CB -0.364 68.498 68.868 -0.009 0.000 0.900 150 T HN 0.075 8.438 8.240 0.205 0.000 0.503 151 K N -1.530 118.544 120.400 -0.544 0.000 2.498 151 K HA 0.228 nan 4.320 nan 0.000 0.207 151 K C -0.217 175.852 176.600 -0.886 0.000 1.033 151 K CA -1.266 54.670 56.287 -0.585 0.000 1.138 151 K CB -1.099 31.171 32.500 -0.384 0.000 0.860 151 K HN -0.325 7.499 8.250 -0.658 0.031 0.490 152 N N 2.016 120.189 118.700 -0.877 0.000 2.069 152 N HA -0.355 nan 4.740 nan 0.000 0.191 152 N C 1.219 176.609 175.510 -0.199 0.000 1.031 152 N CA 4.162 56.930 53.050 -0.470 0.000 0.852 152 N CB 0.076 38.486 38.487 -0.127 0.000 1.018 152 N HN -0.303 7.624 8.380 -0.638 0.071 0.423 153 L N -1.825 119.309 121.223 -0.150 0.000 2.072 153 L HA -0.248 nan 4.340 nan 0.000 0.205 153 L C 2.237 179.059 176.870 -0.079 0.000 1.079 153 L CA 3.207 57.999 54.840 -0.079 0.000 0.752 153 L CB -0.358 41.666 42.059 -0.057 0.000 0.906 153 L HN -0.193 7.941 8.230 -0.160 0.000 0.436 154 Q N -1.440 118.294 119.800 -0.110 0.000 2.084 154 Q HA -0.344 nan 4.340 nan 0.000 0.202 154 Q C 1.076 177.041 176.000 -0.059 0.000 0.978 154 Q CA 3.050 58.804 55.803 -0.080 0.000 0.844 154 Q CB -0.306 28.377 28.738 -0.092 0.000 0.898 154 Q HN 0.295 8.475 8.270 -0.151 0.000 0.426 155 N N -3.969 114.685 118.700 -0.078 0.000 2.270 155 N HA 0.127 nan 4.740 nan 0.000 0.198 155 N C -1.017 174.509 175.510 0.027 0.000 1.117 155 N CA -0.591 52.456 53.050 -0.004 0.000 0.845 155 N CB 0.670 39.187 38.487 0.050 0.000 0.980 155 N HN -0.164 8.122 8.380 -0.156 0.000 0.486 156 R N -3.422 117.079 120.500 0.002 0.000 3.416 156 R HA -0.412 nan 4.340 nan 0.000 0.263 156 R C 0.313 176.644 176.300 0.052 0.000 1.053 156 R CA 0.496 56.606 56.100 0.018 0.000 0.705 156 R CB -3.079 27.231 30.300 0.017 0.000 1.124 156 R HN -0.093 7.962 8.270 -0.029 0.197 0.444 157 G N -4.398 104.458 108.800 0.092 0.000 2.143 157 G HA2 -0.409 nan 3.960 nan 0.000 0.248 157 G HA3 -0.409 nan 3.960 nan 0.000 0.248 157 G C -0.691 174.315 174.900 0.176 0.000 0.991 157 G CA 0.317 45.510 45.100 0.156 0.000 0.689 157 G HN 0.468 8.782 8.290 0.054 0.008 0.522 158 R N -1.778 118.843 120.500 0.201 0.000 2.919 158 R HA 0.325 nan 4.340 nan 0.000 0.260 158 R C -1.513 174.902 176.300 0.191 0.000 1.067 158 R CA -2.493 53.696 56.100 0.148 0.000 1.003 158 R CB 2.732 33.091 30.300 0.099 0.000 1.192 158 R HN -0.527 7.735 8.270 0.207 0.133 0.488 159 I N 2.245 122.898 120.570 0.138 0.000 2.354 159 I HA 0.305 nan 4.170 nan 0.000 0.292 159 I C -1.784 174.406 176.117 0.122 0.000 0.989 159 I CA -3.435 57.932 61.300 0.111 0.000 1.188 159 I CB 1.151 39.167 38.000 0.028 0.000 1.342 159 I HN 0.296 8.595 8.210 0.149 0.000 0.457 160 P HA -0.115 nan 4.420 nan 0.000 0.265 160 P C -1.572 175.773 177.300 0.075 0.000 1.193 160 P CA 0.883 64.025 63.100 0.069 0.000 0.765 160 P CB 0.208 31.936 31.700 0.047 0.000 0.823 161 N N -3.687 115.055 118.700 0.070 0.000 2.800 161 N HA -0.453 nan 4.740 nan 0.000 0.250 161 N C -1.973 173.615 175.510 0.131 0.000 1.078 161 N CA 1.328 54.419 53.050 0.069 0.000 0.804 161 N CB -1.430 37.084 38.487 0.045 0.000 1.135 161 N HN 0.265 8.680 8.380 0.058 0.000 0.565 162 Y N 0.265 120.553 120.300 -0.020 0.000 2.442 162 Y HA 0.307 nan 4.550 nan 0.000 0.344 162 Y C -2.702 173.191 175.900 -0.010 0.000 0.976 162 Y CA -2.746 55.340 58.100 -0.024 0.000 1.040 162 Y CB 2.896 41.336 38.460 -0.034 0.000 1.228 162 Y HN -0.710 7.646 8.280 0.175 0.029 0.451 163 P HA 0.020 nan 4.420 nan 0.000 0.271 163 P C -0.399 176.775 177.300 -0.209 0.000 1.216 163 P CA -0.284 62.650 63.100 -0.276 0.000 0.776 163 P CB 0.907 32.432 31.700 -0.293 0.000 0.881 164 A N 4.036 126.805 122.820 -0.084 0.000 1.933 164 A HA -0.249 nan 4.320 nan 0.000 0.218 164 A C 1.878 179.448 177.584 -0.023 0.000 1.175 164 A CA 2.916 54.932 52.037 -0.035 0.000 0.628 164 A CB -0.762 18.226 19.000 -0.019 0.000 0.814 164 A HN 0.443 8.553 8.150 -0.067 0.000 0.444 165 D N -4.769 115.609 120.400 -0.036 0.000 2.310 165 D HA -0.229 nan 4.640 nan 0.000 0.212 165 D C 1.361 177.713 176.300 0.087 0.000 0.965 165 D CA 2.386 56.397 54.000 0.019 0.000 0.879 165 D CB -0.845 39.948 40.800 -0.013 0.000 0.921 165 D HN 0.429 8.760 8.370 -0.064 0.000 0.510 166 R N -2.500 117.997 120.500 -0.004 0.000 2.334 166 R HA 0.197 nan 4.340 nan 0.000 0.216 166 R C -0.900 175.613 176.300 0.355 0.000 0.905 166 R CA -0.232 55.912 56.100 0.074 0.000 1.064 166 R CB 0.737 30.873 30.300 -0.273 0.000 1.046 166 R HN -0.631 7.404 8.270 -0.126 0.160 0.508 167 T N 1.040 115.742 114.554 0.247 0.000 2.823 167 T HA 0.496 nan 4.350 nan 0.000 0.279 167 T C -1.541 173.044 174.700 -0.192 0.000 0.998 167 T CA -0.501 61.692 62.100 0.156 0.000 0.994 167 T CB 1.439 70.368 68.868 0.102 0.000 0.960 167 T HN -0.561 7.590 8.240 0.141 0.174 0.448 168 K N 6.181 126.289 120.400 -0.486 0.000 2.471 168 K HA 0.366 nan 4.320 nan 0.000 0.252 168 K C -2.138 174.069 176.600 -0.655 0.000 0.938 168 K CA -0.977 54.805 56.287 -0.842 0.000 0.796 168 K CB 3.411 34.975 32.500 -1.561 0.000 1.161 168 K HN 0.474 8.547 8.250 -0.294 0.000 0.425 169 V N 5.301 124.862 119.914 -0.587 0.000 2.459 169 V HA 0.640 nan 4.120 nan 0.000 0.295 169 V C -0.683 175.097 176.094 -0.524 0.000 1.029 169 V CA -1.022 61.044 62.300 -0.390 0.000 0.874 169 V CB 1.371 33.116 31.823 -0.130 0.000 0.985 169 V HN 0.116 7.935 8.190 -0.618 0.000 0.438 170 F N 6.664 126.531 119.950 -0.138 0.000 2.347 170 F HA 0.308 nan 4.527 nan 0.000 0.366 170 F C -1.604 174.305 175.800 0.182 0.000 1.107 170 F CA -1.491 56.526 58.000 0.029 0.000 1.058 170 F CB 1.779 40.812 39.000 0.056 0.000 1.236 170 F HN 0.860 9.134 8.300 -0.043 0.000 0.456 171 c N 5.707 124.534 118.600 0.378 0.000 2.383 171 c HA 0.323 nan 4.570 nan 0.000 0.330 171 c C -1.105 173.213 174.090 0.379 0.000 1.168 171 c CA -1.331 55.241 56.329 0.406 0.000 1.374 171 c CB 1.099 43.755 42.510 0.244 0.000 2.014 171 c HN 0.477 8.865 8.230 0.264 0.000 0.439 172 N N 6.862 125.827 118.700 0.442 0.000 2.508 172 N HA 0.050 nan 4.740 nan 0.000 0.264 172 N C 0.280 175.878 175.510 0.147 0.000 1.216 172 N CA 0.096 53.266 53.050 0.200 0.000 0.943 172 N CB 1.380 39.869 38.487 0.004 0.000 1.113 172 N HN 0.394 9.181 8.380 0.679 0.000 0.447 173 T N 1.271 115.882 114.554 0.095 0.000 2.902 173 T HA -0.103 nan 4.350 nan 0.000 0.301 173 T C 0.999 175.737 174.700 0.063 0.000 1.012 173 T CA 2.302 64.445 62.100 0.072 0.000 1.151 173 T CB -0.041 68.858 68.868 0.052 0.000 0.946 173 T HN 0.382 8.673 8.240 0.085 0.000 0.542 174 G N 6.832 115.671 108.800 0.064 0.000 2.179 174 G HA2 -0.364 nan 3.960 nan 0.000 0.260 174 G HA3 -0.364 nan 3.960 nan 0.000 0.260 174 G C -1.212 173.735 174.900 0.078 0.000 0.977 174 G CA -0.244 44.890 45.100 0.057 0.000 0.641 174 G HN 0.369 8.698 8.290 0.065 0.000 0.533 175 D N 1.052 121.524 120.400 0.120 0.000 2.393 175 D HA 0.182 nan 4.640 nan 0.000 0.232 175 D C 0.776 177.148 176.300 0.119 0.000 1.192 175 D CA -1.696 52.408 54.000 0.173 0.000 0.882 175 D CB -0.193 40.806 40.800 0.332 0.000 1.038 175 D HN -0.454 7.943 8.370 0.128 0.051 0.499 176 L N 5.347 126.606 121.223 0.059 0.000 2.265 176 L HA -0.291 nan 4.340 nan 0.000 0.215 176 L C 1.382 178.252 176.870 -0.000 0.000 1.117 176 L CA 2.273 57.125 54.840 0.021 0.000 0.782 176 L CB -0.328 41.731 42.059 -0.001 0.000 0.914 176 L HN 0.003 8.266 8.230 0.055 0.000 0.441 177 V N -5.176 114.726 119.914 -0.018 0.000 2.913 177 V HA -0.187 nan 4.120 nan 0.000 0.260 177 V C 1.676 177.775 176.094 0.008 0.000 1.098 177 V CA 2.600 64.877 62.300 -0.038 0.000 1.121 177 V CB -1.319 30.445 31.823 -0.097 0.000 0.714 177 V HN -0.446 7.910 8.190 -0.021 -0.179 0.487 178 c N -1.365 117.275 118.600 0.067 0.000 2.539 178 c HA 0.007 nan 4.570 nan 0.000 0.268 178 c C 0.551 174.652 174.090 0.019 0.000 1.395 178 c CA 1.631 57.998 56.329 0.064 0.000 1.757 178 c CB -1.532 41.062 42.510 0.140 0.000 1.851 178 c HN -0.204 7.943 8.230 0.100 0.142 0.545 179 T N -0.552 114.008 114.554 0.011 0.000 3.296 179 T HA 0.245 nan 4.350 nan 0.000 0.285 179 T C 0.332 175.022 174.700 -0.017 0.000 1.014 179 T CA -0.110 61.991 62.100 0.001 0.000 0.920 179 T CB -0.578 68.302 68.868 0.020 0.000 1.143 179 T HN -0.372 7.691 8.240 0.014 0.185 0.522 180 G N 0.791 109.570 108.800 -0.035 0.000 2.157 180 G HA2 -0.350 nan 3.960 nan 0.000 0.239 180 G HA3 -0.350 nan 3.960 nan 0.000 0.239 180 G C -0.896 173.981 174.900 -0.038 0.000 0.982 180 G CA -0.036 45.038 45.100 -0.043 0.000 0.650 180 G HN -0.272 7.924 8.290 -0.044 0.068 0.527 181 S N -0.121 115.558 115.700 -0.035 0.000 2.718 181 S HA 0.280 nan 4.470 nan 0.000 0.300 181 S C 0.197 174.766 174.600 -0.051 0.000 1.117 181 S CA -1.676 56.502 58.200 -0.036 0.000 1.002 181 S CB 1.482 64.666 63.200 -0.027 0.000 1.092 181 S HN -0.514 7.735 8.310 -0.032 0.043 0.542 182 L N 0.693 121.885 121.223 -0.051 0.000 2.910 182 L HA 0.237 nan 4.340 nan 0.000 0.252 182 L C -0.491 176.334 176.870 -0.075 0.000 1.195 182 L CA -0.577 54.223 54.840 -0.068 0.000 1.003 182 L CB 0.233 42.262 42.059 -0.050 0.000 1.328 182 L HN 0.210 8.416 8.230 -0.040 0.000 0.540 183 I N 1.072 121.605 120.570 -0.063 0.000 2.529 183 I HA -0.086 nan 4.170 nan 0.000 0.284 183 I C -0.113 175.955 176.117 -0.082 0.000 1.082 183 I CA -0.475 60.794 61.300 -0.052 0.000 1.406 183 I CB -0.042 37.942 38.000 -0.028 0.000 1.405 183 I HN -0.503 7.617 8.210 -0.053 0.058 0.548 184 V N 6.937 126.814 119.914 -0.062 0.000 2.348 184 V HA 0.089 nan 4.120 nan 0.000 0.270 184 V C -1.020 175.086 176.094 0.020 0.000 1.037 184 V CA -0.169 62.099 62.300 -0.052 0.000 0.872 184 V CB 0.063 31.886 31.823 -0.000 0.000 1.002 184 V HN 0.229 8.396 8.190 -0.037 0.000 0.464 185 A N 7.735 130.583 122.820 0.048 0.000 2.346 185 A HA 0.427 nan 4.320 nan 0.000 0.313 185 A C -0.206 177.438 177.584 0.099 0.000 1.140 185 A CA -1.229 50.845 52.037 0.061 0.000 0.826 185 A CB 2.021 21.049 19.000 0.046 0.000 1.332 185 A HN 0.059 8.239 8.150 0.049 0.000 0.457 186 A N -0.871 121.990 122.820 0.069 0.000 1.917 186 A HA -0.164 nan 4.320 nan 0.000 0.219 186 A C -0.540 177.076 177.584 0.054 0.000 1.182 186 A CA 4.010 56.082 52.037 0.059 0.000 0.633 186 A CB -2.349 16.668 19.000 0.029 0.000 0.819 186 A HN 0.708 8.888 8.150 0.050 0.000 0.448 187 P HA -0.200 nan 4.420 nan 0.000 0.221 187 P C 1.348 178.655 177.300 0.011 0.000 1.145 187 P CA 2.380 65.476 63.100 -0.006 0.000 0.795 187 P CB -0.366 31.346 31.700 0.020 0.000 0.775 188 H N -0.787 118.331 119.070 0.080 0.000 2.489 188 H HA -0.177 nan 4.556 nan 0.000 0.293 188 H C 0.852 176.369 175.328 0.316 0.000 1.066 188 H CA 2.653 58.866 56.048 0.275 0.000 1.305 188 H CB 0.093 30.005 29.762 0.249 0.000 1.386 188 H HN -0.258 8.137 8.280 0.257 0.039 0.551 189 L N -3.359 117.945 121.223 0.136 0.000 2.741 189 L HA 0.087 nan 4.340 nan 0.000 0.237 189 L C -0.542 176.283 176.870 -0.076 0.000 1.178 189 L CA -0.827 54.053 54.840 0.066 0.000 0.973 189 L CB -0.503 41.607 42.059 0.086 0.000 1.255 189 L HN -0.554 7.600 8.230 0.128 0.153 0.498 190 A N -1.540 121.136 122.820 -0.239 0.000 2.793 190 A HA 0.331 nan 4.320 nan 0.000 0.301 190 A C -0.340 176.993 177.584 -0.419 0.000 1.172 190 A CA 0.007 51.876 52.037 -0.280 0.000 0.973 190 A CB -0.001 18.859 19.000 -0.233 0.000 1.164 190 A HN -0.792 7.078 8.150 -0.338 0.077 0.542 191 Y N -2.668 117.534 120.300 -0.163 0.000 2.457 191 Y HA 0.003 nan 4.550 nan 0.000 0.263 191 Y C 1.206 176.920 175.900 -0.309 0.000 1.164 191 Y CA -0.434 57.536 58.100 -0.216 0.000 1.274 191 Y CB -0.179 38.081 38.460 -0.334 0.000 1.097 191 Y HN -0.073 8.031 8.280 -0.199 0.056 0.523 192 G N 1.098 109.796 108.800 -0.171 0.000 2.491 192 G HA2 -0.342 nan 3.960 nan 0.000 0.218 192 G HA3 -0.342 nan 3.960 nan 0.000 0.218 192 G C -1.278 173.543 174.900 -0.132 0.000 1.180 192 G CA 2.481 47.477 45.100 -0.173 0.000 0.774 192 G HN 0.620 8.752 8.290 -0.168 0.057 0.562 193 P HA -0.222 nan 4.420 nan 0.000 0.216 193 P C 0.984 178.246 177.300 -0.063 0.000 1.153 193 P CA 2.759 65.823 63.100 -0.061 0.000 0.858 193 P CB -0.334 31.344 31.700 -0.036 0.000 0.789 194 D N -2.956 117.400 120.400 -0.073 0.000 2.117 194 D HA -0.285 nan 4.640 nan 0.000 0.197 194 D C 1.810 178.021 176.300 -0.147 0.000 0.987 194 D CA 3.309 57.209 54.000 -0.167 0.000 0.829 194 D CB -0.780 39.843 40.800 -0.294 0.000 0.961 194 D HN 0.017 8.359 8.370 -0.047 0.000 0.460 195 A N -1.267 121.464 122.820 -0.148 0.000 2.015 195 A HA -0.174 nan 4.320 nan 0.000 0.219 195 A C 1.017 178.544 177.584 -0.095 0.000 1.163 195 A CA 2.245 54.194 52.037 -0.147 0.000 0.646 195 A CB -0.456 18.303 19.000 -0.401 0.000 0.806 195 A HN -0.263 7.764 8.150 -0.205 0.000 0.448 196 R N -3.522 116.922 120.500 -0.093 0.000 2.200 196 R HA -0.074 nan 4.340 nan 0.000 0.208 196 R C 0.781 177.058 176.300 -0.039 0.000 1.033 196 R CA 1.624 57.684 56.100 -0.067 0.000 1.000 196 R CB 0.524 30.785 30.300 -0.064 0.000 0.906 196 R HN -0.446 7.629 8.270 -0.104 0.133 0.462 197 G N -1.973 106.813 108.800 -0.023 0.000 2.465 197 G HA2 0.441 nan 3.960 nan 0.000 0.178 197 G HA3 0.441 nan 3.960 nan 0.000 0.178 197 G C -2.058 172.871 174.900 0.049 0.000 1.591 197 G CA 0.405 45.510 45.100 0.008 0.000 0.689 197 G HN -0.397 7.761 8.290 -0.038 0.109 0.708 198 P HA -0.069 nan 4.420 nan 0.000 0.218 198 P C 0.992 178.464 177.300 0.287 0.000 1.149 198 P CA 2.153 65.374 63.100 0.202 0.000 0.817 198 P CB -0.210 31.679 31.700 0.314 0.000 0.785 199 A N -1.786 121.115 122.820 0.134 0.000 1.855 199 A HA -0.039 nan 4.320 nan 0.000 0.215 199 A C -0.960 176.761 177.584 0.229 0.000 1.191 199 A CA 4.723 56.901 52.037 0.235 0.000 0.613 199 A CB -2.614 16.454 19.000 0.112 0.000 0.829 199 A HN 0.383 8.508 8.150 -0.041 0.000 0.442 200 P HA -0.254 nan 4.420 nan 0.000 0.217 200 P C 1.625 178.965 177.300 0.065 0.000 1.150 200 P CA 2.716 65.838 63.100 0.037 0.000 0.832 200 P CB -0.587 31.092 31.700 -0.034 0.000 0.787 201 E N -0.584 119.673 120.200 0.095 0.000 2.058 201 E HA -0.381 nan 4.350 nan 0.000 0.194 201 E C 2.021 178.708 176.600 0.145 0.000 0.997 201 E CA 3.218 59.674 56.400 0.094 0.000 0.801 201 E CB -0.208 29.558 29.700 0.110 0.000 0.746 201 E HN -0.264 8.154 8.360 0.097 0.000 0.450 202 F N 0.460 120.461 119.950 0.085 0.000 2.102 202 F HA -0.341 nan 4.527 nan 0.000 0.298 202 F C 1.513 177.362 175.800 0.081 0.000 1.105 202 F CA 3.451 61.502 58.000 0.085 0.000 1.239 202 F CB 0.223 39.292 39.000 0.114 0.000 0.991 202 F HN -0.222 8.313 8.300 0.392 0.000 0.474 203 L N -1.344 119.958 121.223 0.132 0.000 2.046 203 L HA -0.483 nan 4.340 nan 0.000 0.208 203 L C 2.193 179.076 176.870 0.021 0.000 1.077 203 L CA 3.497 58.360 54.840 0.039 0.000 0.747 203 L CB -0.309 41.810 42.059 0.100 0.000 0.896 203 L HN -0.280 8.129 8.230 0.298 0.000 0.432 204 I N -1.406 119.191 120.570 0.045 0.000 2.252 204 I HA -0.602 nan 4.170 nan 0.000 0.245 204 I C 1.689 177.822 176.117 0.026 0.000 1.102 204 I CA 4.548 65.894 61.300 0.076 0.000 1.385 204 I CB -0.326 37.623 38.000 -0.085 0.000 1.064 204 I HN 0.289 8.520 8.210 0.034 0.000 0.414 205 E N 0.476 120.644 120.200 -0.053 0.000 2.077 205 E HA -0.409 nan 4.350 nan 0.000 0.193 205 E C 2.457 178.978 176.600 -0.132 0.000 0.989 205 E CA 3.604 59.955 56.400 -0.083 0.000 0.800 205 E CB -0.186 29.459 29.700 -0.091 0.000 0.746 205 E HN -0.148 8.182 8.360 -0.051 0.000 0.452 206 K N -1.821 118.429 120.400 -0.249 0.000 2.155 206 K HA -0.148 nan 4.320 nan 0.000 0.203 206 K C 2.774 179.313 176.600 -0.101 0.000 1.052 206 K CA 1.985 58.124 56.287 -0.247 0.000 0.948 206 K CB -0.249 31.997 32.500 -0.424 0.000 0.728 206 K HN -0.234 7.816 8.250 -0.332 0.000 0.448 207 V N 0.513 120.409 119.914 -0.031 0.000 2.307 207 V HA -0.394 nan 4.120 nan 0.000 0.245 207 V C 1.982 178.089 176.094 0.021 0.000 1.045 207 V CA 4.472 66.776 62.300 0.005 0.000 1.024 207 V CB -0.635 31.218 31.823 0.050 0.000 0.651 207 V HN 0.123 8.303 8.190 -0.017 0.000 0.449 208 R N -1.126 119.410 120.500 0.059 0.000 2.148 208 R HA -0.295 nan 4.340 nan 0.000 0.227 208 R C 2.146 178.448 176.300 0.002 0.000 1.103 208 R CA 2.817 58.945 56.100 0.047 0.000 0.983 208 R CB -0.339 29.991 30.300 0.049 0.000 0.874 208 R HN 0.168 8.485 8.270 0.079 0.000 0.451 209 A N -0.916 121.890 122.820 -0.024 0.000 1.933 209 A HA -0.157 nan 4.320 nan 0.000 0.218 209 A C 1.127 178.694 177.584 -0.029 0.000 1.175 209 A CA 2.620 54.637 52.037 -0.033 0.000 0.628 209 A CB -0.001 18.966 19.000 -0.056 0.000 0.814 209 A HN -0.060 8.053 8.150 -0.035 0.016 0.444 210 V N -7.998 111.898 119.914 -0.030 0.000 3.263 210 V HA 0.184 nan 4.120 nan 0.000 0.248 210 V C 0.724 176.803 176.094 -0.025 0.000 1.145 210 V CA 0.118 62.400 62.300 -0.029 0.000 1.107 210 V CB 0.941 32.745 31.823 -0.033 0.000 0.797 210 V HN -0.585 7.573 8.190 -0.033 0.012 0.467 211 R N -2.641 117.846 120.500 -0.022 0.000 2.559 211 R HA -0.183 nan 4.340 nan 0.000 0.370 211 R C -0.129 176.144 176.300 -0.045 0.000 0.313 211 R CA 0.405 56.492 56.100 -0.021 0.000 1.423 211 R CB -0.322 29.967 30.300 -0.019 0.000 1.802 211 R HN 0.562 8.821 8.270 -0.020 0.000 0.241 212 G N -1.833 106.916 108.800 -0.086 0.000 2.433 212 G HA2 -0.248 nan 3.960 nan 0.000 0.211 212 G HA3 -0.248 nan 3.960 nan 0.000 0.211 212 G C -1.936 172.894 174.900 -0.116 0.000 1.214 212 G CA -0.235 44.784 45.100 -0.135 0.000 1.271 212 G HN -0.198 8.043 8.290 -0.081 0.000 0.503 213 S N 0.000 115.643 115.700 -0.095 0.000 2.498 213 S HA 0.000 nan 4.470 nan 0.000 0.327 213 S CA 0.000 58.149 58.200 -0.084 0.000 1.107 213 S CB 0.000 63.131 63.200 -0.116 0.000 0.593 213 S HN 0.000 8.261 8.310 -0.082 0.000 0.517