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 2za5_1_C DATA FIRST_RESID 16 DATA SEQUENCE IVGGQEAPRS KWPWQVSLRV HGPYWMHFcG GSLIHPQWVL TAAHcVGPDV DATA SEQUENCE KDLAALRVQL REQHLYYQDQ LLPVSRIIVH PQFYTAQIGA DIALLELEEP DATA SEQUENCE VKVSSHVHTV TLPPASETFP PGMPcWVTGW GDVDNDERLP PPFPLKQVKV DATA SEQUENCE PIMENHIcDA KYHLGAYTGD DVRIVRDDML cAGNTRRDSc QGDSGGPLVc DATA SEQUENCE KVNGTWLQAG VVSWGEGcAQ PNRPGIYTRV TYYLDWIHHY VPK 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.124 176.117 0.012 0.000 1.063 16 I CA 0.000 61.300 61.300 -0.000 0.000 1.566 16 I CB 0.000 37.978 38.000 -0.036 0.000 1.214 17 V N 5.130 125.050 119.914 0.010 0.000 2.432 17 V HA 0.821 4.941 4.120 0.000 0.000 0.275 17 V C 1.025 177.120 176.094 0.002 0.000 1.043 17 V CA 0.762 63.068 62.300 0.010 0.000 0.925 17 V CB 0.773 32.601 31.823 0.008 0.000 0.985 17 V HN 1.154 nan 8.190 nan 0.000 0.466 18 G N 3.819 112.623 108.800 0.007 0.000 2.645 18 G HA2 0.311 4.271 3.960 0.000 0.000 0.239 18 G HA3 0.311 4.271 3.960 0.000 0.000 0.239 18 G C 0.547 175.456 174.900 0.015 0.000 1.331 18 G CA -0.386 44.718 45.100 0.005 0.000 0.890 18 G HN 2.362 nan 8.290 nan 0.000 0.572 19 G N -1.523 107.290 108.800 0.021 0.000 2.740 19 G HA2 0.368 4.328 3.960 0.000 0.000 0.250 19 G HA3 0.368 4.328 3.960 0.000 0.000 0.250 19 G C 0.082 175.024 174.900 0.071 0.000 1.358 19 G CA 1.618 46.756 45.100 0.063 0.000 0.897 19 G HN 2.377 nan 8.290 nan 0.000 0.567 20 Q N -1.694 118.166 119.800 0.100 0.000 2.943 20 Q HA 0.676 5.016 4.340 0.000 0.000 0.328 20 Q C -0.568 175.464 176.000 0.053 0.000 0.934 20 Q CA -1.012 54.834 55.803 0.072 0.000 0.782 20 Q CB 1.202 29.988 28.738 0.080 0.000 1.470 20 Q HN 0.664 nan 8.270 nan 0.000 0.503 21 E N 0.336 120.555 120.200 0.032 0.000 2.392 21 E HA 0.334 4.684 4.350 0.000 0.000 0.264 21 E C -0.677 175.927 176.600 0.007 0.000 1.024 21 E CA -0.055 56.346 56.400 0.001 0.000 0.903 21 E CB 0.773 30.472 29.700 -0.001 0.000 0.963 21 E HN 0.505 nan 8.360 nan 0.000 0.432 22 A N 4.887 127.699 122.820 -0.014 0.000 2.363 22 A HA 0.330 4.650 4.320 0.000 0.000 0.270 22 A C -2.191 175.344 177.584 -0.082 0.000 1.121 22 A CA -1.423 50.624 52.037 0.015 0.000 0.800 22 A CB 0.059 19.131 19.000 0.119 0.000 1.052 22 A HN 0.330 nan 8.150 nan 0.000 0.493 23 P HA 0.129 nan 4.420 nan 0.000 0.269 23 P C 0.557 177.743 177.300 -0.190 0.000 1.209 23 P CA -0.125 62.878 63.100 -0.161 0.000 0.776 23 P CB 0.488 32.063 31.700 -0.208 0.000 0.876 24 R N 1.176 121.605 120.500 -0.118 0.000 2.127 24 R HA -0.131 4.209 4.340 0.000 0.000 0.238 24 R C 2.041 178.291 176.300 -0.083 0.000 1.134 24 R CA 1.991 58.049 56.100 -0.069 0.000 0.975 24 R CB -0.623 29.674 30.300 -0.005 0.000 0.865 24 R HN 0.599 nan 8.270 nan 0.000 0.447 25 S N 0.195 115.789 115.700 -0.176 0.000 2.522 25 S HA 0.006 4.476 4.470 0.000 0.000 0.227 25 S C 0.545 174.850 174.600 -0.491 0.000 0.986 25 S CA 0.265 58.286 58.200 -0.297 0.000 0.929 25 S CB 0.138 63.176 63.200 -0.270 0.000 0.769 25 S HN 0.102 nan 8.310 nan 0.000 0.529 26 K N 0.322 120.331 120.400 -0.650 0.000 2.098 26 K HA 0.320 4.640 4.320 0.000 0.000 0.261 26 K C -0.860 175.049 176.600 -1.151 0.000 0.987 26 K CA -0.590 54.977 56.287 -1.201 0.000 0.916 26 K CB 0.475 31.920 32.500 -1.758 0.000 1.039 26 K HN 0.476 nan 8.250 nan 0.000 0.455 27 W N 0.558 121.230 121.300 -1.046 0.000 5.158 27 W HA -0.125 4.535 4.660 0.000 0.000 0.393 27 W C -1.607 174.108 176.519 -1.340 0.000 1.508 27 W CA -0.703 55.753 57.345 -1.482 0.000 0.901 27 W CB -1.711 27.227 29.460 -0.870 0.000 2.676 27 W HN 0.563 nan 8.180 nan 0.000 1.392 28 P HA -0.182 nan 4.420 nan 0.000 0.228 28 P C 1.119 178.186 177.300 -0.388 0.000 1.151 28 P CA 2.149 64.878 63.100 -0.618 0.000 0.770 28 P CB -0.262 31.043 31.700 -0.658 0.000 0.786 29 W N -0.628 120.608 121.300 -0.107 0.000 3.197 29 W HA 0.375 5.035 4.660 0.000 0.000 0.274 29 W C 0.632 177.167 176.519 0.027 0.000 1.297 29 W CA -0.610 56.717 57.345 -0.031 0.000 1.662 29 W CB -1.455 27.995 29.460 -0.017 0.000 1.106 29 W HN -0.162 nan 8.180 nan 0.000 0.663 30 Q N 3.043 122.833 119.800 -0.017 0.000 2.311 30 Q HA 0.302 4.642 4.340 0.000 0.000 0.272 30 Q C -0.177 175.942 176.000 0.198 0.000 1.012 30 Q CA -0.021 55.842 55.803 0.100 0.000 0.891 30 Q CB 1.050 29.735 28.738 -0.087 0.000 1.201 30 Q HN 0.274 nan 8.270 nan 0.000 0.391 31 V N 0.704 120.763 119.914 0.242 0.000 3.074 31 V HA 0.874 4.994 4.120 0.000 0.000 0.314 31 V C -0.790 175.471 176.094 0.279 0.000 1.117 31 V CA -0.605 61.829 62.300 0.224 0.000 1.014 31 V CB 2.100 33.997 31.823 0.123 0.000 1.057 31 V HN 0.738 nan 8.190 nan 0.000 0.438 32 S N 2.593 118.362 115.700 0.116 0.000 2.473 32 S HA 0.701 5.171 4.470 0.000 0.000 0.307 32 S C -0.735 173.778 174.600 -0.145 0.000 1.094 32 S CA -0.772 57.444 58.200 0.027 0.000 1.070 32 S CB 0.788 63.852 63.200 -0.226 0.000 1.019 32 S HN 0.825 nan 8.310 nan 0.000 0.480 33 L N 5.249 126.249 121.223 -0.373 0.000 2.292 33 L HA 0.596 4.936 4.340 0.000 0.000 0.284 33 L C 0.349 176.951 176.870 -0.447 0.000 1.065 33 L CA -0.831 53.708 54.840 -0.501 0.000 0.806 33 L CB 0.684 42.171 42.059 -0.953 0.000 1.175 33 L HN 0.524 nan 8.230 nan 0.000 0.431 34 R N 2.421 122.932 120.500 0.018 0.000 2.589 34 R HA 0.567 4.908 4.340 0.000 0.000 0.293 34 R C -0.839 175.858 176.300 0.662 0.000 0.963 34 R CA -0.783 55.514 56.100 0.329 0.000 0.905 34 R CB 2.555 33.052 30.300 0.329 0.000 1.144 34 R HN 0.369 nan 8.270 nan 0.000 0.459 35 V N 3.062 123.319 119.914 0.572 0.000 2.513 35 V HA 0.254 4.374 4.120 0.000 0.000 0.299 35 V C 0.074 176.172 176.094 0.007 0.000 1.035 35 V CA -0.688 61.774 62.300 0.270 0.000 0.889 35 V CB 1.408 33.157 31.823 -0.124 0.000 0.988 35 V HN 0.725 nan 8.190 nan 0.000 0.440 36 H N 4.584 123.414 119.070 -0.401 0.000 2.790 36 H HA 0.526 5.082 4.556 0.000 0.000 0.358 36 H C 0.241 175.184 175.328 -0.642 0.000 1.103 36 H CA 0.957 56.330 56.048 -1.125 0.000 1.426 36 H CB 1.378 30.534 29.762 -1.010 0.000 1.424 36 H HN 0.988 nan 8.280 nan 0.000 0.599 37 G N 3.365 111.406 108.800 -1.264 0.000 2.435 37 G HA2 0.008 3.968 3.960 0.000 0.000 0.228 37 G HA3 0.008 3.968 3.960 0.000 0.000 0.228 37 G C -2.066 172.408 174.900 -0.710 0.000 1.198 37 G CA -0.474 44.137 45.100 -0.815 0.000 0.948 37 G HN 0.419 nan 8.290 nan 0.000 0.487 38 P HA 0.140 nan 4.420 nan 0.000 0.221 38 P C -0.219 177.052 177.300 -0.049 0.000 1.145 38 P CA 1.494 64.493 63.100 -0.168 0.000 0.795 38 P CB -0.188 31.500 31.700 -0.019 0.000 0.775 39 Y N -5.768 114.350 120.300 -0.303 0.000 2.689 39 Y HA 0.565 5.116 4.550 0.000 0.000 0.333 39 Y C -1.391 174.365 175.900 -0.239 0.000 1.190 39 Y CA -2.675 55.284 58.100 -0.236 0.000 1.063 39 Y CB -0.129 38.234 38.460 -0.161 0.000 1.294 39 Y HN -0.289 nan 8.280 nan 0.000 0.466 40 W N 3.488 124.797 121.300 0.014 0.000 2.290 40 W HA 0.427 5.087 4.660 0.000 0.000 0.408 40 W C 0.091 176.624 176.519 0.024 0.000 0.966 40 W CA -0.279 57.071 57.345 0.008 0.000 1.579 40 W CB 0.587 30.122 29.460 0.126 0.000 1.662 40 W HN 0.430 nan 8.180 nan 0.000 0.341 41 M N 2.983 122.504 119.600 -0.131 0.000 2.211 41 M HA 0.151 4.631 4.480 0.000 0.000 0.356 41 M C 0.363 176.803 176.300 0.235 0.000 1.216 41 M CA -0.614 54.623 55.300 -0.105 0.000 1.134 41 M CB 0.514 32.799 32.600 -0.524 0.000 1.564 41 M HN 0.361 nan 8.290 nan 0.000 0.463 42 H N 4.622 123.826 119.070 0.222 0.000 2.964 42 H HA 0.080 4.636 4.556 0.000 0.000 0.328 42 H C -0.272 175.141 175.328 0.142 0.000 1.030 42 H CA 1.039 57.112 56.048 0.042 0.000 1.445 42 H CB 0.345 30.025 29.762 -0.137 0.000 1.449 42 H HN 0.618 nan 8.280 nan 0.000 0.581 43 F N 0.919 120.573 119.950 -0.493 0.000 2.880 43 F HA 0.434 4.961 4.527 0.000 0.000 0.346 43 F C -0.517 175.092 175.800 -0.319 0.000 1.054 43 F CA -0.667 57.175 58.000 -0.264 0.000 1.151 43 F CB 0.052 38.980 39.000 -0.120 0.000 1.066 43 F HN 0.475 nan 8.300 nan 0.000 0.566 44 c N 0.508 118.429 118.600 -1.132 0.000 3.292 44 c HA 0.725 5.295 4.570 0.000 0.000 0.338 44 c C 0.597 174.440 174.090 -0.412 0.000 1.323 44 c CA -0.553 55.436 56.329 -0.567 0.000 1.232 44 c CB 1.139 43.352 42.510 -0.495 0.000 1.517 44 c HN 0.710 nan 8.230 nan 0.000 0.470 45 G N 0.017 108.791 108.800 -0.044 0.000 2.531 45 G HA2 0.806 4.766 3.960 0.000 0.000 0.313 45 G HA3 0.806 4.766 3.960 0.000 0.000 0.313 45 G C -0.192 174.714 174.900 0.011 0.000 1.238 45 G CA 0.265 45.424 45.100 0.097 0.000 0.994 45 G HN 1.484 nan 8.290 nan 0.000 0.493 46 G N -1.605 107.243 108.800 0.080 0.000 2.550 46 G HA2 0.632 4.593 3.960 0.000 0.000 0.293 46 G HA3 0.632 4.593 3.960 0.000 0.000 0.293 46 G C -0.940 174.043 174.900 0.139 0.000 1.402 46 G CA 0.281 45.425 45.100 0.074 0.000 0.784 46 G HN 1.457 nan 8.290 nan 0.000 0.482 47 S N -1.047 114.743 115.700 0.149 0.000 2.536 47 S HA 0.660 5.130 4.470 0.000 0.000 0.287 47 S C -1.024 173.698 174.600 0.202 0.000 1.101 47 S CA -0.713 57.614 58.200 0.213 0.000 0.950 47 S CB 2.010 65.310 63.200 0.166 0.000 1.056 47 S HN 1.081 nan 8.310 nan 0.000 0.481 48 L N 3.313 124.687 121.223 0.251 0.000 2.325 48 L HA 0.453 4.793 4.340 0.000 0.000 0.284 48 L C 0.601 177.607 176.870 0.227 0.000 1.089 48 L CA -0.214 54.766 54.840 0.233 0.000 0.836 48 L CB 0.015 42.210 42.059 0.226 0.000 1.184 48 L HN 0.839 nan 8.230 nan 0.000 0.444 49 I N 1.402 122.112 120.570 0.232 0.000 3.956 49 I HA 0.336 4.506 4.170 0.000 0.000 0.333 49 I C 0.156 176.450 176.117 0.295 0.000 1.302 49 I CA -0.067 61.358 61.300 0.209 0.000 1.122 49 I CB -0.099 38.004 38.000 0.172 0.000 1.013 49 I HN 0.572 nan 8.210 nan 0.000 0.405 50 H N 0.803 120.002 119.070 0.215 0.000 3.060 50 H HA 0.238 4.794 4.556 0.000 0.000 0.330 50 H C -2.814 172.651 175.328 0.227 0.000 1.305 50 H CA -0.833 55.352 56.048 0.229 0.000 1.209 50 H CB 2.061 31.996 29.762 0.287 0.000 1.913 50 H HN -0.314 nan 8.280 nan 0.000 0.534 51 P HA -0.072 nan 4.420 nan 0.000 0.223 51 P C 0.794 178.204 177.300 0.183 0.000 1.144 51 P CA 1.353 64.467 63.100 0.024 0.000 0.783 51 P CB 0.289 31.929 31.700 -0.099 0.000 0.771 52 Q N -2.972 117.116 119.800 0.478 0.000 2.189 52 Q HA 0.121 4.461 4.340 0.000 0.000 0.223 52 Q C -0.818 175.095 176.000 -0.144 0.000 0.828 52 Q CA -0.172 55.711 55.803 0.132 0.000 0.967 52 Q CB 0.433 29.193 28.738 0.036 0.000 1.139 52 Q HN 0.109 nan 8.270 nan 0.000 0.497 53 W N -0.227 121.194 121.300 0.202 0.000 2.883 53 W HA 0.569 5.229 4.660 0.000 0.000 0.335 53 W C -1.035 175.548 176.519 0.106 0.000 1.083 53 W CA -0.691 56.713 57.345 0.099 0.000 1.233 53 W CB 1.518 30.999 29.460 0.036 0.000 1.412 53 W HN -0.345 nan 8.180 nan 0.000 0.490 54 V N 4.417 124.510 119.914 0.299 0.000 2.495 54 V HA 0.429 4.549 4.120 0.000 0.000 0.298 54 V C -0.787 175.429 176.094 0.204 0.000 1.031 54 V CA -1.063 61.361 62.300 0.207 0.000 0.871 54 V CB 1.536 33.430 31.823 0.119 0.000 0.988 54 V HN 0.379 nan 8.190 nan 0.000 0.432 55 L N 4.874 126.200 121.223 0.171 0.000 2.289 55 L HA 0.832 5.172 4.340 0.000 0.000 0.285 55 L C -0.005 176.923 176.870 0.097 0.000 1.049 55 L CA 1.097 56.025 54.840 0.147 0.000 0.804 55 L CB 1.619 43.760 42.059 0.137 0.000 1.195 55 L HN 0.836 nan 8.230 nan 0.000 0.428 56 T N 3.049 117.644 114.554 0.068 0.000 2.647 56 T HA 0.817 5.167 4.350 0.000 0.000 0.295 56 T C -1.230 173.434 174.700 -0.060 0.000 1.126 56 T CA -0.090 62.010 62.100 -0.000 0.000 1.040 56 T CB 1.180 70.032 68.868 -0.027 0.000 1.472 56 T HN 0.891 nan 8.240 nan 0.000 0.500 57 A N 0.625 123.357 122.820 -0.148 0.000 2.331 57 A HA 0.705 5.025 4.320 0.000 0.000 0.283 57 A C 1.493 178.849 177.584 -0.380 0.000 1.142 57 A CA 0.259 52.142 52.037 -0.255 0.000 0.812 57 A CB 0.232 19.032 19.000 -0.333 0.000 1.074 57 A HN 1.171 nan 8.150 nan 0.000 0.497 58 A N 1.367 123.864 122.820 -0.539 0.000 1.940 58 A HA -0.170 4.150 4.320 0.000 0.000 0.219 58 A C 1.708 178.811 177.584 -0.802 0.000 1.176 58 A CA 2.219 53.778 52.037 -0.797 0.000 0.631 58 A CB -1.141 17.010 19.000 -1.414 0.000 0.814 58 A HN 1.312 nan 8.150 nan 0.000 0.446 59 H N -2.534 116.109 119.070 -0.711 0.000 2.561 59 H HA 0.010 4.566 4.556 0.000 0.000 0.278 59 H C 1.540 176.870 175.328 0.002 0.000 1.014 59 H CA 1.076 57.040 56.048 -0.140 0.000 1.211 59 H CB -0.959 28.875 29.762 0.119 0.000 1.365 59 H HN 0.326 nan 8.280 nan 0.000 0.594 60 c N 0.338 118.686 118.600 -0.420 0.000 2.446 60 c HA 0.064 4.634 4.570 0.000 0.000 0.279 60 c C 1.930 176.082 174.090 0.104 0.000 1.366 60 c CA 0.752 57.025 56.329 -0.093 0.000 1.763 60 c CB -0.378 42.070 42.510 -0.102 0.000 1.929 60 c HN 0.756 nan 8.230 nan 0.000 0.509 61 V N -2.376 117.547 119.914 0.015 0.000 3.111 61 V HA 0.694 4.814 4.120 0.000 0.000 0.343 61 V C 0.275 176.397 176.094 0.047 0.000 1.417 61 V CA 0.444 62.770 62.300 0.045 0.000 1.142 61 V CB -0.329 31.531 31.823 0.062 0.000 1.114 61 V HN 0.344 nan 8.190 nan 0.000 0.520 62 G N 0.448 109.302 108.800 0.089 0.000 2.600 62 G HA2 0.592 4.552 3.960 0.000 0.000 0.293 62 G HA3 0.592 4.552 3.960 0.000 0.000 0.293 62 G C -2.723 172.388 174.900 0.351 0.000 1.408 62 G CA -0.069 45.151 45.100 0.200 0.000 0.782 62 G HN -0.072 nan 8.290 nan 0.000 0.482 63 P HA 0.140 nan 4.420 nan 0.000 0.235 63 P C -0.237 177.152 177.300 0.147 0.000 1.177 63 P CA 0.287 63.560 63.100 0.289 0.000 0.785 63 P CB 0.263 32.068 31.700 0.175 0.000 0.885 64 D N 0.367 120.829 120.400 0.104 0.000 2.414 64 D HA 0.083 4.723 4.640 0.000 0.000 0.242 64 D C 0.156 176.488 176.300 0.053 0.000 1.129 64 D CA 0.024 54.059 54.000 0.057 0.000 0.885 64 D CB 1.041 41.860 40.800 0.033 0.000 1.198 64 D HN -0.170 nan 8.370 nan 0.000 0.437 65 V N 3.681 123.618 119.914 0.039 0.000 2.488 65 V HA 0.132 4.252 4.120 0.000 0.000 0.277 65 V C 0.814 176.918 176.094 0.018 0.000 1.046 65 V CA 0.023 62.343 62.300 0.034 0.000 0.986 65 V CB 0.619 32.461 31.823 0.032 0.000 0.989 65 V HN 0.321 nan 8.190 nan 0.000 0.475 66 K N 2.293 122.702 120.400 0.014 0.000 2.313 66 K HA 0.437 4.757 4.320 0.000 0.000 0.235 66 K C -0.893 175.713 176.600 0.009 0.000 1.035 66 K CA -1.036 55.251 56.287 0.001 0.000 0.868 66 K CB 1.445 33.932 32.500 -0.021 0.000 1.232 66 K HN 0.590 nan 8.250 nan 0.000 0.459 67 D N 1.285 121.688 120.400 0.006 0.000 2.317 67 D HA 0.059 4.699 4.640 0.000 0.000 0.252 67 D C 0.766 177.083 176.300 0.029 0.000 1.174 67 D CA -0.182 53.826 54.000 0.013 0.000 0.866 67 D CB 0.931 41.735 40.800 0.006 0.000 1.127 67 D HN 0.273 nan 8.370 nan 0.000 0.467 68 L N 4.111 125.350 121.223 0.028 0.000 2.127 68 L HA -0.094 4.246 4.340 0.000 0.000 0.211 68 L C 2.386 179.288 176.870 0.054 0.000 1.089 68 L CA 1.642 56.503 54.840 0.036 0.000 0.757 68 L CB -0.746 41.322 42.059 0.015 0.000 0.899 68 L HN 0.634 nan 8.230 nan 0.000 0.434 69 A N -0.718 122.128 122.820 0.044 0.000 2.076 69 A HA -0.077 4.243 4.320 0.000 0.000 0.220 69 A C 2.225 179.901 177.584 0.152 0.000 1.160 69 A CA 1.486 53.559 52.037 0.060 0.000 0.653 69 A CB -0.665 18.344 19.000 0.016 0.000 0.801 69 A HN 0.358 nan 8.150 nan 0.000 0.455 70 A N -1.656 121.250 122.820 0.144 0.000 2.307 70 A HA 0.518 4.838 4.320 0.000 0.000 0.218 70 A C 0.336 178.163 177.584 0.406 0.000 1.228 70 A CA 0.031 52.196 52.037 0.213 0.000 0.857 70 A CB -0.286 18.756 19.000 0.071 0.000 0.897 70 A HN 0.572 nan 8.150 nan 0.000 0.495 71 L N 0.106 121.540 121.223 0.352 0.000 2.365 71 L HA 0.691 5.031 4.340 0.000 0.000 0.273 71 L C -0.795 176.145 176.870 0.115 0.000 1.000 71 L CA -0.466 54.561 54.840 0.312 0.000 0.819 71 L CB 1.474 43.646 42.059 0.189 0.000 1.284 71 L HN 0.114 nan 8.230 nan 0.000 0.418 72 R N 3.192 123.704 120.500 0.019 0.000 2.837 72 R HA 0.752 5.092 4.340 0.000 0.000 0.271 72 R C -1.534 174.699 176.300 -0.112 0.000 0.993 72 R CA -0.874 55.092 56.100 -0.223 0.000 0.931 72 R CB 2.210 32.126 30.300 -0.641 0.000 1.206 72 R HN 0.460 nan 8.270 nan 0.000 0.474 73 V N 1.737 121.571 119.914 -0.133 0.000 2.513 73 V HA 0.308 4.428 4.120 0.000 0.000 0.299 73 V C -0.465 175.565 176.094 -0.107 0.000 1.035 73 V CA -0.711 61.532 62.300 -0.095 0.000 0.889 73 V CB 1.844 33.630 31.823 -0.061 0.000 0.988 73 V HN 0.595 nan 8.190 nan 0.000 0.440 74 Q N 3.850 123.595 119.800 -0.090 0.000 2.325 74 Q HA 0.611 4.951 4.340 0.000 0.000 0.270 74 Q C -1.219 174.762 176.000 -0.032 0.000 1.020 74 Q CA -0.272 55.479 55.803 -0.087 0.000 0.785 74 Q CB 1.577 30.231 28.738 -0.140 0.000 1.259 74 Q HN 0.676 nan 8.270 nan 0.000 0.452 75 L N 1.899 123.120 121.223 -0.004 0.000 2.479 75 L HA 0.476 4.816 4.340 0.000 0.000 0.248 75 L C 0.427 177.344 176.870 0.078 0.000 1.205 75 L CA -1.095 53.773 54.840 0.046 0.000 0.817 75 L CB 0.262 42.347 42.059 0.043 0.000 1.162 75 L HN 0.690 nan 8.230 nan 0.000 0.486 76 R N 1.625 122.188 120.500 0.106 0.000 2.474 76 R HA -0.099 4.241 4.340 0.000 0.000 0.290 76 R C -0.642 175.742 176.300 0.139 0.000 0.918 76 R CA 0.931 57.114 56.100 0.140 0.000 1.130 76 R CB -0.133 30.192 30.300 0.042 0.000 0.881 76 R HN 0.617 nan 8.270 nan 0.000 0.416 77 E N 2.582 122.924 120.200 0.237 0.000 2.308 77 E HA 0.057 4.407 4.350 0.000 0.000 0.275 77 E C -0.536 176.226 176.600 0.270 0.000 0.890 77 E CA -0.675 55.835 56.400 0.185 0.000 0.754 77 E CB 1.609 31.345 29.700 0.060 0.000 1.207 77 E HN 0.650 nan 8.360 nan 0.000 0.426 78 Q N 1.680 121.558 119.800 0.130 0.000 2.083 78 Q HA -0.008 4.332 4.340 0.000 0.000 0.198 78 Q C -0.440 175.473 176.000 -0.144 0.000 0.969 78 Q CA 1.777 57.564 55.803 -0.028 0.000 0.838 78 Q CB 0.146 28.812 28.738 -0.120 0.000 0.900 78 Q HN 0.520 nan 8.270 nan 0.000 0.436 79 H N -0.928 118.263 119.070 0.202 0.000 2.538 79 H HA 0.369 4.925 4.556 0.000 0.000 0.353 79 H C -1.214 174.173 175.328 0.098 0.000 1.109 79 H CA -1.111 55.069 56.048 0.219 0.000 1.192 79 H CB 1.162 31.006 29.762 0.137 0.000 1.555 79 H HN 0.076 nan 8.280 nan 0.000 0.518 80 L N 3.314 124.550 121.223 0.022 0.000 2.514 80 L HA -0.129 4.211 4.340 0.000 0.000 0.280 80 L C 0.057 176.815 176.870 -0.187 0.000 1.223 80 L CA 0.968 55.468 54.840 -0.567 0.000 0.864 80 L CB -0.713 40.687 42.059 -1.098 0.000 1.118 80 L HN 0.833 nan 8.230 nan 0.000 0.494 81 Y N 1.255 121.552 120.300 -0.006 0.000 3.707 81 Y HA -0.442 4.108 4.550 0.000 0.000 0.395 81 Y C 1.426 177.391 175.900 0.108 0.000 1.233 81 Y CA 1.745 59.883 58.100 0.063 0.000 2.151 81 Y CB -2.602 35.902 38.460 0.074 0.000 0.880 81 Y HN 0.675 nan 8.280 nan 0.000 0.464 82 Y N 1.596 122.009 120.300 0.188 0.000 2.097 82 Y HA -0.126 4.424 4.550 0.000 0.000 0.282 82 Y C 1.691 177.646 175.900 0.091 0.000 1.152 82 Y CA 2.492 60.676 58.100 0.139 0.000 1.136 82 Y CB 0.001 38.538 38.460 0.128 0.000 0.975 82 Y HN 0.259 nan 8.280 nan 0.000 0.498 83 Q N 1.864 121.632 119.800 -0.053 0.000 3.075 83 Q HA 0.224 4.564 4.340 0.000 0.000 0.318 83 Q C -1.834 174.144 176.000 -0.036 0.000 0.907 83 Q CA -0.461 55.223 55.803 -0.199 0.000 0.882 83 Q CB -0.029 28.627 28.738 -0.137 0.000 1.386 83 Q HN 0.252 nan 8.270 nan 0.000 0.408 84 D N 1.675 122.059 120.400 -0.026 0.000 2.443 84 D HA 0.030 4.670 4.640 0.000 0.000 0.239 84 D C -0.294 175.981 176.300 -0.042 0.000 1.136 84 D CA 0.673 54.661 54.000 -0.019 0.000 0.879 84 D CB 0.825 41.636 40.800 0.019 0.000 1.195 84 D HN 0.391 nan 8.370 nan 0.000 0.443 85 Q N 1.667 121.434 119.800 -0.055 0.000 3.244 85 Q HA 0.279 4.619 4.340 0.000 0.000 0.249 85 Q C -0.596 175.343 176.000 -0.102 0.000 0.951 85 Q CA -0.381 55.382 55.803 -0.066 0.000 0.740 85 Q CB 0.947 29.659 28.738 -0.043 0.000 1.334 85 Q HN 0.289 nan 8.270 nan 0.000 0.448 86 L N 2.514 123.642 121.223 -0.158 0.000 2.455 86 L HA 0.239 4.579 4.340 0.000 0.000 0.272 86 L C -0.183 176.560 176.870 -0.212 0.000 1.174 86 L CA 0.122 54.818 54.840 -0.241 0.000 0.869 86 L CB 0.185 41.976 42.059 -0.446 0.000 1.130 86 L HN 0.351 nan 8.230 nan 0.000 0.474 87 L N 5.661 126.774 121.223 -0.185 0.000 2.307 87 L HA 0.501 4.841 4.340 0.000 0.000 0.284 87 L C -2.103 174.670 176.870 -0.162 0.000 1.023 87 L CA -2.040 52.714 54.840 -0.144 0.000 0.810 87 L CB 1.616 43.617 42.059 -0.096 0.000 1.231 87 L HN 0.378 nan 8.230 nan 0.000 0.423 88 P HA 0.158 nan 4.420 nan 0.000 0.274 88 P C -0.823 176.415 177.300 -0.104 0.000 1.231 88 P CA -0.303 62.722 63.100 -0.125 0.000 0.790 88 P CB 1.743 33.382 31.700 -0.102 0.000 0.951 89 V N 1.863 121.725 119.914 -0.087 0.000 2.513 89 V HA 0.167 4.287 4.120 0.000 0.000 0.299 89 V C 1.500 177.541 176.094 -0.089 0.000 1.035 89 V CA 0.063 62.307 62.300 -0.093 0.000 0.889 89 V CB 1.404 33.191 31.823 -0.059 0.000 0.988 89 V HN 0.725 nan 8.190 nan 0.000 0.440 90 S N 4.009 119.633 115.700 -0.126 0.000 2.483 90 S HA 0.326 4.796 4.470 0.000 0.000 0.221 90 S C 0.687 175.237 174.600 -0.084 0.000 1.030 90 S CA -0.173 57.966 58.200 -0.101 0.000 0.925 90 S CB 0.317 63.448 63.200 -0.115 0.000 0.795 90 S HN 0.660 nan 8.310 nan 0.000 0.511 91 R N -0.036 120.396 120.500 -0.113 0.000 2.626 91 R HA 0.590 4.930 4.340 0.000 0.000 0.274 91 R C -1.763 174.515 176.300 -0.038 0.000 1.031 91 R CA -0.473 55.591 56.100 -0.060 0.000 0.898 91 R CB 1.915 32.189 30.300 -0.044 0.000 1.222 91 R HN 0.217 nan 8.270 nan 0.000 0.455 92 I N 4.212 124.788 120.570 0.009 0.000 2.389 92 I HA 0.407 4.577 4.170 0.000 0.000 0.288 92 I C -0.424 175.722 176.117 0.048 0.000 0.999 92 I CA -0.579 60.743 61.300 0.036 0.000 1.129 92 I CB 1.645 39.670 38.000 0.043 0.000 1.288 92 I HN 0.401 nan 8.210 nan 0.000 0.444 93 I N 7.227 127.832 120.570 0.058 0.000 2.382 93 I HA 0.342 4.512 4.170 0.000 0.000 0.285 93 I C -0.540 175.692 176.117 0.191 0.000 1.007 93 I CA -0.689 60.627 61.300 0.027 0.000 1.142 93 I CB 1.661 39.490 38.000 -0.284 0.000 1.289 93 I HN 0.182 nan 8.210 nan 0.000 0.453 94 V N 5.126 125.153 119.914 0.188 0.000 2.483 94 V HA 0.212 4.332 4.120 0.000 0.000 0.295 94 V C 0.055 176.251 176.094 0.170 0.000 1.035 94 V CA -0.804 61.591 62.300 0.159 0.000 0.896 94 V CB 1.447 33.335 31.823 0.109 0.000 0.986 94 V HN 0.624 nan 8.190 nan 0.000 0.447 95 H N 7.893 126.851 119.070 -0.187 0.000 3.070 95 H HA 0.078 4.634 4.556 0.000 0.000 0.313 95 H C -1.370 173.911 175.328 -0.079 0.000 0.997 95 H CA -0.721 55.056 56.048 -0.451 0.000 1.438 95 H CB 1.226 30.407 29.762 -0.968 0.000 1.455 95 H HN 0.412 nan 8.280 nan 0.000 0.575 96 P HA -0.163 nan 4.420 nan 0.000 0.222 96 P C 0.680 178.081 177.300 0.168 0.000 1.147 96 P CA 0.971 64.100 63.100 0.049 0.000 0.790 96 P CB 0.439 32.139 31.700 0.001 0.000 0.780 97 Q N -1.206 118.808 119.800 0.358 0.000 2.472 97 Q HA 0.026 4.366 4.340 0.000 0.000 0.208 97 Q C 0.531 176.683 176.000 0.254 0.000 0.958 97 Q CA 0.001 55.985 55.803 0.301 0.000 0.932 97 Q CB -0.426 28.494 28.738 0.302 0.000 1.007 97 Q HN 0.316 nan 8.270 nan 0.000 0.508 98 F N 1.511 121.534 119.950 0.121 0.000 2.456 98 F HA 0.056 4.583 4.527 0.000 0.000 0.358 98 F C 0.611 176.526 175.800 0.192 0.000 1.095 98 F CA -0.311 57.724 58.000 0.058 0.000 1.216 98 F CB 0.239 39.231 39.000 -0.015 0.000 1.125 98 F HN 0.064 nan 8.300 nan 0.000 0.549 99 Y N 1.736 121.334 120.300 -1.171 0.000 2.532 99 Y HA 0.292 4.842 4.550 0.000 0.000 0.282 99 Y C -0.234 174.888 175.900 -1.297 0.000 1.013 99 Y CA 0.183 57.537 58.100 -1.243 0.000 1.159 99 Y CB -0.210 37.962 38.460 -0.480 0.000 1.393 99 Y HN 0.486 nan 8.280 nan 0.000 0.580 100 T N -1.542 112.145 114.554 -1.446 0.000 2.903 100 T HA 0.718 5.068 4.350 0.000 0.000 0.299 100 T C 0.866 175.310 174.700 -0.426 0.000 1.093 100 T CA -0.244 61.365 62.100 -0.818 0.000 1.002 100 T CB 1.898 70.379 68.868 -0.645 0.000 1.127 100 T HN 0.417 nan 8.240 nan 0.000 0.488 101 A N 1.218 123.931 122.820 -0.177 0.000 1.940 101 A HA -0.077 4.243 4.320 0.000 0.000 0.219 101 A C 2.127 179.320 177.584 -0.652 0.000 1.176 101 A CA 1.844 53.752 52.037 -0.216 0.000 0.631 101 A CB -1.005 17.789 19.000 -0.343 0.000 0.814 101 A HN 0.824 nan 8.150 nan 0.000 0.446 102 Q N -0.369 118.870 119.800 -0.936 0.000 2.172 102 Q HA 0.091 4.431 4.340 0.000 0.000 0.200 102 Q C 1.816 177.539 176.000 -0.461 0.000 0.964 102 Q CA 1.212 56.413 55.803 -1.004 0.000 0.855 102 Q CB -0.325 27.827 28.738 -0.976 0.000 0.918 102 Q HN 0.771 nan 8.270 nan 0.000 0.444 103 I N -1.009 119.297 120.570 -0.441 0.000 2.500 103 I HA 0.052 4.222 4.170 0.000 0.000 0.252 103 I C 1.111 177.111 176.117 -0.196 0.000 1.142 103 I CA 0.740 61.841 61.300 -0.332 0.000 1.451 103 I CB -0.113 37.588 38.000 -0.498 0.000 1.093 103 I HN 0.292 nan 8.210 nan 0.000 0.430 104 G N -0.345 108.366 108.800 -0.148 0.000 2.362 104 G HA2 0.197 4.158 3.960 0.000 0.000 0.517 104 G HA3 0.197 4.158 3.960 0.000 0.000 0.517 104 G C 0.227 175.151 174.900 0.040 0.000 1.256 104 G CA -0.410 44.677 45.100 -0.023 0.000 1.027 104 G HN 0.835 nan 8.290 nan 0.000 0.491 105 A N -1.259 121.553 122.820 -0.014 0.000 2.832 105 A HA -0.088 4.232 4.320 0.000 0.000 0.280 105 A C 0.608 178.025 177.584 -0.278 0.000 1.464 105 A CA 2.129 53.980 52.037 -0.309 0.000 0.804 105 A CB -1.695 17.152 19.000 -0.256 0.000 1.020 105 A HN 2.240 nan 8.150 nan 0.000 0.563 106 D N 0.072 120.394 120.400 -0.129 0.000 2.551 106 D HA 0.529 5.169 4.640 0.000 0.000 0.223 106 D C -0.203 175.898 176.300 -0.331 0.000 1.144 106 D CA 0.630 54.508 54.000 -0.204 0.000 1.025 106 D CB -0.381 40.447 40.800 0.046 0.000 1.085 106 D HN 0.729 nan 8.370 nan 0.000 0.506 107 I N 1.008 121.291 120.570 -0.478 0.000 2.787 107 I HA 0.628 4.798 4.170 0.000 0.000 0.294 107 I C -1.909 174.036 176.117 -0.288 0.000 1.365 107 I CA -0.457 60.622 61.300 -0.369 0.000 1.029 107 I CB 1.590 39.295 38.000 -0.490 0.000 1.313 107 I HN 0.275 nan 8.210 nan 0.000 0.431 108 A N 6.747 129.548 122.820 -0.032 0.000 2.609 108 A HA 0.889 5.209 4.320 0.000 0.000 0.291 108 A C -2.236 175.503 177.584 0.259 0.000 1.096 108 A CA -0.583 51.548 52.037 0.157 0.000 0.684 108 A CB 1.849 20.855 19.000 0.011 0.000 1.282 108 A HN 0.602 nan 8.150 nan 0.000 0.412 109 L N 0.455 121.841 121.223 0.271 0.000 2.408 109 L HA 0.610 4.950 4.340 0.000 0.000 0.268 109 L C -1.215 175.791 176.870 0.227 0.000 0.986 109 L CA -0.410 54.579 54.840 0.247 0.000 0.820 109 L CB 1.941 44.101 42.059 0.169 0.000 1.303 109 L HN 0.609 nan 8.230 nan 0.000 0.411 110 L N 2.388 123.736 121.223 0.208 0.000 2.313 110 L HA 0.499 4.839 4.340 0.000 0.000 0.283 110 L C -0.149 176.666 176.870 -0.091 0.000 1.013 110 L CA -0.418 54.460 54.840 0.063 0.000 0.816 110 L CB 1.877 43.953 42.059 0.028 0.000 1.236 110 L HN 0.586 nan 8.230 nan 0.000 0.419 111 E N 3.868 123.821 120.200 -0.412 0.000 2.167 111 E HA 0.388 4.738 4.350 0.000 0.000 0.284 111 E C -0.883 175.421 176.600 -0.494 0.000 1.016 111 E CA -0.658 55.166 56.400 -0.959 0.000 0.817 111 E CB 1.028 29.972 29.700 -1.260 0.000 1.080 111 E HN 0.488 nan 8.360 nan 0.000 0.397 112 L N 3.782 124.756 121.223 -0.415 0.000 2.452 112 L HA 0.059 4.399 4.340 0.000 0.000 0.267 112 L C 1.539 178.277 176.870 -0.220 0.000 1.188 112 L CA -0.234 54.468 54.840 -0.231 0.000 0.821 112 L CB 0.506 42.478 42.059 -0.146 0.000 1.102 112 L HN 0.666 nan 8.230 nan 0.000 0.470 113 E N 0.891 121.003 120.200 -0.148 0.000 2.110 113 E HA -0.114 4.236 4.350 0.000 0.000 0.193 113 E C -0.051 176.492 176.600 -0.095 0.000 0.988 113 E CA 1.386 57.716 56.400 -0.116 0.000 0.804 113 E CB 0.341 29.989 29.700 -0.087 0.000 0.745 113 E HN 0.420 nan 8.360 nan 0.000 0.458 114 E N 0.304 120.455 120.200 -0.082 0.000 2.288 114 E HA 0.318 4.668 4.350 0.000 0.000 0.268 114 E C -2.457 174.121 176.600 -0.038 0.000 0.885 114 E CA -2.588 53.782 56.400 -0.050 0.000 0.767 114 E CB 1.359 31.038 29.700 -0.035 0.000 1.220 114 E HN 0.035 nan 8.360 nan 0.000 0.427 115 P HA 0.036 nan 4.420 nan 0.000 0.269 115 P C 0.053 177.362 177.300 0.015 0.000 1.209 115 P CA -0.178 62.936 63.100 0.024 0.000 0.776 115 P CB 0.609 32.336 31.700 0.044 0.000 0.876 116 V N 4.022 123.952 119.914 0.027 0.000 2.649 116 V HA 0.070 4.190 4.120 0.000 0.000 0.292 116 V C 1.136 177.248 176.094 0.029 0.000 1.055 116 V CA -0.157 62.159 62.300 0.027 0.000 1.023 116 V CB 0.287 32.138 31.823 0.046 0.000 0.992 116 V HN 0.431 nan 8.190 nan 0.000 0.480 117 K N 3.678 124.094 120.400 0.027 0.000 2.220 117 K HA 0.286 4.606 4.320 0.000 0.000 0.283 117 K C -0.423 176.203 176.600 0.043 0.000 1.098 117 K CA -0.142 56.162 56.287 0.028 0.000 0.928 117 K CB 1.183 33.696 32.500 0.022 0.000 1.214 117 K HN 0.507 nan 8.250 nan 0.000 0.442 118 V N 2.869 122.813 119.914 0.049 0.000 2.614 118 V HA 0.197 4.317 4.120 0.000 0.000 0.291 118 V C 0.241 176.383 176.094 0.081 0.000 1.049 118 V CA 0.345 62.693 62.300 0.080 0.000 1.038 118 V CB 1.063 32.937 31.823 0.085 0.000 0.980 118 V HN 0.931 nan 8.190 nan 0.000 0.481 119 S N 4.011 119.783 115.700 0.120 0.000 3.605 119 S HA 0.372 4.842 4.470 0.000 0.000 0.301 119 S C 1.035 175.725 174.600 0.150 0.000 1.083 119 S CA 0.289 58.554 58.200 0.109 0.000 1.109 119 S CB 0.973 64.237 63.200 0.108 0.000 1.364 119 S HN 0.859 nan 8.310 nan 0.000 0.758 120 S N -0.662 115.122 115.700 0.140 0.000 2.456 120 S HA 0.157 4.627 4.470 0.000 0.000 0.224 120 S C 1.110 175.699 174.600 -0.019 0.000 1.035 120 S CA 0.512 58.759 58.200 0.078 0.000 0.940 120 S CB -0.587 62.616 63.200 0.006 0.000 0.799 120 S HN 0.690 nan 8.310 nan 0.000 0.508 121 H N -0.463 118.636 119.070 0.048 0.000 2.575 121 H HA 0.468 5.024 4.556 0.000 0.000 0.267 121 H C -0.584 174.718 175.328 -0.043 0.000 0.966 121 H CA 0.238 56.270 56.048 -0.026 0.000 1.165 121 H CB 0.712 30.454 29.762 -0.032 0.000 1.433 121 H HN 0.105 nan 8.280 nan 0.000 0.544 122 V N 2.053 122.040 119.914 0.121 0.000 2.445 122 V HA 0.297 4.417 4.120 0.000 0.000 0.283 122 V C -0.950 175.243 176.094 0.165 0.000 1.014 122 V CA -0.786 61.562 62.300 0.078 0.000 0.852 122 V CB 0.775 32.654 31.823 0.093 0.000 1.021 122 V HN 0.607 nan 8.190 nan 0.000 0.435 123 H N 1.039 120.177 119.070 0.113 0.000 2.933 123 H HA 0.756 5.312 4.556 0.000 0.000 0.310 123 H C -0.074 175.423 175.328 0.282 0.000 1.351 123 H CA -0.374 55.769 56.048 0.159 0.000 1.137 123 H CB 1.194 31.032 29.762 0.125 0.000 1.853 123 H HN 0.450 nan 8.280 nan 0.000 0.539 124 T N -0.616 114.190 114.554 0.420 0.000 2.898 124 T HA 0.354 4.704 4.350 0.000 0.000 0.301 124 T C 0.168 175.066 174.700 0.330 0.000 1.049 124 T CA -0.487 61.810 62.100 0.327 0.000 1.095 124 T CB 1.122 70.125 68.868 0.225 0.000 0.976 124 T HN 0.587 nan 8.240 nan 0.000 0.539 125 V N 2.034 121.982 119.914 0.056 0.000 2.743 125 V HA 0.462 4.583 4.120 0.000 0.000 0.301 125 V C 0.328 176.327 176.094 -0.159 0.000 1.057 125 V CA -0.482 61.556 62.300 -0.437 0.000 1.006 125 V CB 1.608 32.731 31.823 -1.165 0.000 1.024 125 V HN 1.191 nan 8.190 nan 0.000 0.473 126 T N 7.534 122.009 114.554 -0.132 0.000 2.817 126 T HA 0.454 4.804 4.350 0.000 0.000 0.293 126 T C -0.073 174.634 174.700 0.012 0.000 0.964 126 T CA -0.123 61.979 62.100 0.004 0.000 1.085 126 T CB 0.570 69.470 68.868 0.053 0.000 0.921 126 T HN 0.508 nan 8.240 nan 0.000 0.502 127 L N 5.473 126.738 121.223 0.069 0.000 2.436 127 L HA 0.363 4.703 4.340 0.000 0.000 0.265 127 L C -1.602 175.348 176.870 0.133 0.000 1.168 127 L CA -2.104 52.795 54.840 0.097 0.000 0.815 127 L CB 0.175 42.307 42.059 0.121 0.000 1.109 127 L HN 0.384 nan 8.230 nan 0.000 0.462 128 P HA 0.176 nan 4.420 nan 0.000 0.272 128 P C -2.601 174.779 177.300 0.134 0.000 1.223 128 P CA -1.311 61.908 63.100 0.199 0.000 0.784 128 P CB -0.192 31.718 31.700 0.350 0.000 0.923 129 P HA 0.021 nan 4.420 nan 0.000 0.272 129 P C 0.722 178.050 177.300 0.048 0.000 1.230 129 P CA -0.081 63.052 63.100 0.055 0.000 0.788 129 P CB 0.392 32.099 31.700 0.012 0.000 0.949 130 A N 2.320 125.170 122.820 0.050 0.000 2.032 130 A HA -0.222 4.098 4.320 0.000 0.000 0.221 130 A C 2.261 179.847 177.584 0.004 0.000 1.165 130 A CA 2.445 54.504 52.037 0.036 0.000 0.645 130 A CB -1.619 17.399 19.000 0.031 0.000 0.807 130 A HN 0.692 nan 8.150 nan 0.000 0.453 131 S N -0.470 115.219 115.700 -0.019 0.000 2.387 131 S HA -0.051 4.419 4.470 0.000 0.000 0.226 131 S C 0.873 175.420 174.600 -0.088 0.000 1.026 131 S CA 0.707 58.880 58.200 -0.046 0.000 0.972 131 S CB -0.361 62.807 63.200 -0.053 0.000 0.814 131 S HN 0.499 nan 8.310 nan 0.000 0.477 132 E N 1.838 121.955 120.200 -0.139 0.000 2.481 132 E HA 0.132 4.482 4.350 0.000 0.000 0.263 132 E C 1.007 177.367 176.600 -0.400 0.000 0.992 132 E CA 0.879 57.067 56.400 -0.352 0.000 0.938 132 E CB 0.864 30.246 29.700 -0.530 0.000 0.933 132 E HN 0.508 nan 8.360 nan 0.000 0.453 133 T N 0.977 115.238 114.554 -0.488 0.000 3.038 133 T HA 0.132 4.482 4.350 0.000 0.000 0.244 133 T C -0.033 174.595 174.700 -0.119 0.000 1.016 133 T CA -0.054 61.910 62.100 -0.227 0.000 1.098 133 T CB -0.204 68.595 68.868 -0.115 0.000 0.954 133 T HN 0.467 nan 8.240 nan 0.000 0.469 134 F N 2.590 122.545 119.950 0.008 0.000 2.460 134 F HA -0.084 4.443 4.527 0.000 0.000 0.328 134 F C -2.294 173.504 175.800 -0.003 0.000 1.081 134 F CA -1.090 56.911 58.000 0.001 0.000 1.136 134 F CB -2.158 36.840 39.000 -0.002 0.000 1.527 134 F HN 0.177 nan 8.300 nan 0.000 0.806 135 P HA 0.119 nan 4.420 nan 0.000 0.272 135 P C -2.309 175.026 177.300 0.059 0.000 1.223 135 P CA -1.129 62.004 63.100 0.056 0.000 0.784 135 P CB 0.336 32.049 31.700 0.022 0.000 0.923 136 P HA 0.032 nan 4.420 nan 0.000 0.260 136 P C 0.523 177.833 177.300 0.017 0.000 1.207 136 P CA 0.949 64.065 63.100 0.027 0.000 0.780 136 P CB -0.497 31.216 31.700 0.022 0.000 0.789 137 G N 2.831 111.637 108.800 0.011 0.000 2.742 137 G HA2 -0.075 3.885 3.960 0.000 0.000 0.257 137 G HA3 -0.075 3.885 3.960 0.000 0.000 0.257 137 G C -0.614 174.295 174.900 0.016 0.000 1.143 137 G CA -0.097 45.005 45.100 0.004 0.000 1.064 137 G HN 0.709 nan 8.290 nan 0.000 0.529 138 M N 0.525 120.139 119.600 0.023 0.000 2.658 138 M HA 0.827 5.307 4.480 0.000 0.000 0.295 138 M C -2.616 173.711 176.300 0.044 0.000 1.248 138 M CA -2.311 53.018 55.300 0.048 0.000 0.843 138 M CB 2.324 34.979 32.600 0.092 0.000 1.749 138 M HN -0.050 nan 8.290 nan 0.000 0.464 139 P HA 0.332 nan 4.420 nan 0.000 0.274 139 P C -1.476 175.948 177.300 0.206 0.000 1.470 139 P CA -0.268 62.904 63.100 0.121 0.000 1.001 139 P CB -0.147 31.662 31.700 0.181 0.000 1.332 140 c N 3.217 121.857 118.600 0.067 0.000 2.507 140 c HA 0.611 5.181 4.570 0.000 0.000 0.319 140 c C -0.678 173.379 174.090 -0.056 0.000 1.208 140 c CA -0.479 55.917 56.329 0.113 0.000 1.619 140 c CB 0.806 43.283 42.510 -0.056 0.000 2.230 140 c HN 0.533 nan 8.230 nan 0.000 0.492 141 W N 1.101 122.421 121.300 0.034 0.000 2.736 141 W HA 0.691 5.351 4.660 0.000 0.000 0.335 141 W C -0.390 175.962 176.519 -0.279 0.000 1.059 141 W CA -0.616 56.657 57.345 -0.120 0.000 1.226 141 W CB 1.422 30.777 29.460 -0.175 0.000 1.416 141 W HN 0.484 nan 8.180 nan 0.000 0.505 142 V N 3.472 123.345 119.914 -0.068 0.000 2.680 142 V HA 0.867 4.987 4.120 0.000 0.000 0.309 142 V C -0.510 175.449 176.094 -0.225 0.000 1.052 142 V CA -0.438 61.793 62.300 -0.115 0.000 0.908 142 V CB 1.805 33.646 31.823 0.030 0.000 1.001 142 V HN 0.607 nan 8.190 nan 0.000 0.431 143 T N 2.398 116.766 114.554 -0.310 0.000 2.906 143 T HA 1.000 5.350 4.350 0.000 0.000 0.295 143 T C -0.141 174.363 174.700 -0.326 0.000 1.075 143 T CA -0.229 61.609 62.100 -0.437 0.000 1.005 143 T CB 1.694 70.087 68.868 -0.791 0.000 1.136 143 T HN 1.829 nan 8.240 nan 0.000 0.498 144 G N -0.452 108.092 108.800 -0.427 0.000 2.324 144 G HA2 0.342 4.302 3.960 0.000 0.000 0.293 144 G HA3 0.342 4.302 3.960 0.000 0.000 0.293 144 G C -1.470 173.159 174.900 -0.452 0.000 1.297 144 G CA -0.835 44.029 45.100 -0.393 0.000 0.853 144 G HN 0.674 nan 8.290 nan 0.000 0.535 145 W N 1.353 122.570 121.300 -0.139 0.000 2.926 145 W HA 0.427 5.087 4.660 0.000 0.000 0.419 145 W C 1.011 177.455 176.519 -0.125 0.000 0.993 145 W CA -0.105 57.115 57.345 -0.208 0.000 2.025 145 W CB 0.823 29.977 29.460 -0.511 0.000 1.152 145 W HN 0.823 nan 8.180 nan 0.000 0.659 146 G N 0.704 109.582 108.800 0.130 0.000 2.553 146 G HA2 0.079 4.039 3.960 0.000 0.000 0.278 146 G HA3 0.079 4.039 3.960 0.000 0.000 0.278 146 G C -0.273 174.706 174.900 0.133 0.000 1.349 146 G CA -0.358 44.834 45.100 0.153 0.000 1.037 146 G HN -0.181 nan 8.290 nan 0.000 0.508 147 D N -0.605 119.871 120.400 0.127 0.000 2.423 147 D HA 0.119 4.759 4.640 0.000 0.000 0.238 147 D C 1.575 177.925 176.300 0.084 0.000 1.142 147 D CA -0.040 54.028 54.000 0.112 0.000 0.884 147 D CB 1.702 42.563 40.800 0.102 0.000 1.199 147 D HN 0.200 nan 8.370 nan 0.000 0.438 148 V N -1.532 118.430 119.914 0.080 0.000 3.608 148 V HA 0.190 4.310 4.120 0.000 0.000 0.269 148 V C 0.415 176.537 176.094 0.046 0.000 1.245 148 V CA 0.497 62.833 62.300 0.059 0.000 1.138 148 V CB 0.108 31.968 31.823 0.061 0.000 0.841 148 V HN 0.358 nan 8.190 nan 0.000 0.451 149 D N -0.742 119.688 120.400 0.050 0.000 2.738 149 D HA 0.206 4.846 4.640 0.000 0.000 0.308 149 D C -1.173 175.153 176.300 0.044 0.000 1.311 149 D CA -0.655 53.368 54.000 0.039 0.000 0.799 149 D CB 1.223 42.043 40.800 0.032 0.000 1.332 149 D HN 0.082 nan 8.370 nan 0.000 0.441 150 N N 1.977 120.699 118.700 0.035 0.000 2.374 150 N HA -0.012 4.728 4.740 0.000 0.000 0.269 150 N C -0.326 175.210 175.510 0.044 0.000 1.310 150 N CA 0.938 54.011 53.050 0.038 0.000 0.877 150 N CB 0.236 38.740 38.487 0.029 0.000 1.096 150 N HN 0.364 nan 8.380 nan 0.000 0.484 151 D N 0.850 121.282 120.400 0.053 0.000 2.945 151 D HA -0.182 4.458 4.640 0.000 0.000 0.225 151 D C -0.732 175.605 176.300 0.061 0.000 1.158 151 D CA 1.154 55.188 54.000 0.056 0.000 0.805 151 D CB -0.802 40.026 40.800 0.046 0.000 1.098 151 D HN 0.676 nan 8.370 nan 0.000 0.426 152 E N 0.403 120.643 120.200 0.067 0.000 2.235 152 E HA 0.225 4.575 4.350 0.000 0.000 0.252 152 E C 0.021 176.678 176.600 0.095 0.000 0.886 152 E CA -0.832 55.612 56.400 0.073 0.000 0.767 152 E CB 1.141 30.876 29.700 0.059 0.000 1.205 152 E HN -0.028 nan 8.360 nan 0.000 0.421 153 R N 1.548 122.117 120.500 0.115 0.000 2.643 153 R HA 0.121 4.461 4.340 0.000 0.000 0.270 153 R C 0.127 176.528 176.300 0.169 0.000 1.061 153 R CA -0.651 55.543 56.100 0.156 0.000 1.107 153 R CB 0.097 30.506 30.300 0.183 0.000 0.999 153 R HN 0.439 nan 8.270 nan 0.000 0.460 154 L N 4.215 125.565 121.223 0.212 0.000 2.513 154 L HA 0.153 4.493 4.340 0.000 0.000 0.272 154 L C -2.081 174.958 176.870 0.281 0.000 1.187 154 L CA -0.864 54.117 54.840 0.235 0.000 0.895 154 L CB 0.180 42.414 42.059 0.292 0.000 1.147 154 L HN 0.443 nan 8.230 nan 0.000 0.483 155 P HA 0.354 nan 4.420 nan 0.000 0.276 155 P C -2.637 174.473 177.300 -0.316 0.000 1.244 155 P CA -1.513 61.585 63.100 -0.003 0.000 0.801 155 P CB 0.006 31.695 31.700 -0.019 0.000 1.006 156 P HA 0.023 nan 4.420 nan 0.000 0.267 156 P C -1.718 175.310 177.300 -0.454 0.000 1.201 156 P CA -0.688 61.732 63.100 -1.133 0.000 0.775 156 P CB -0.740 30.551 31.700 -0.682 0.000 0.854 157 P HA 0.169 nan 4.420 nan 0.000 0.249 157 P C -0.723 176.599 177.300 0.037 0.000 1.544 157 P CA -0.327 62.600 63.100 -0.288 0.000 0.932 157 P CB -0.496 31.079 31.700 -0.208 0.000 1.524 158 F N -1.382 118.717 119.950 0.249 0.000 2.905 158 F HA -0.134 4.393 4.527 0.000 0.000 0.311 158 F C -1.847 174.171 175.800 0.364 0.000 1.005 158 F CA -0.830 57.333 58.000 0.271 0.000 1.029 158 F CB -2.745 36.369 39.000 0.191 0.000 1.151 158 F HN 0.191 nan 8.300 nan 0.000 0.805 159 P HA 0.268 nan 4.420 nan 0.000 0.275 159 P C 0.084 177.444 177.300 0.100 0.000 1.228 159 P CA -0.447 62.745 63.100 0.153 0.000 0.786 159 P CB 1.625 33.361 31.700 0.061 0.000 0.927 160 L N 3.195 124.361 121.223 -0.094 0.000 2.499 160 L HA 0.114 4.454 4.340 0.000 0.000 0.273 160 L C 0.267 176.915 176.870 -0.370 0.000 1.195 160 L CA 0.899 55.338 54.840 -0.668 0.000 0.882 160 L CB -0.380 41.254 42.059 -0.709 0.000 1.133 160 L HN 0.288 nan 8.230 nan 0.000 0.483 161 K N 4.557 124.721 120.400 -0.394 0.000 2.208 161 K HA 0.500 4.820 4.320 0.000 0.000 0.247 161 K C -1.107 175.381 176.600 -0.186 0.000 0.953 161 K CA -0.781 55.395 56.287 -0.184 0.000 0.837 161 K CB 1.921 34.360 32.500 -0.103 0.000 1.131 161 K HN 0.757 nan 8.250 nan 0.000 0.431 162 Q N -0.318 119.464 119.800 -0.031 0.000 2.389 162 Q HA 0.714 5.054 4.340 0.000 0.000 0.277 162 Q C -1.565 174.554 176.000 0.199 0.000 1.082 162 Q CA -1.034 54.795 55.803 0.043 0.000 0.810 162 Q CB 2.400 31.279 28.738 0.236 0.000 1.374 162 Q HN 0.292 nan 8.270 nan 0.000 0.422 163 V N 1.272 121.301 119.914 0.192 0.000 2.891 163 V HA 0.410 4.530 4.120 0.000 0.000 0.304 163 V C -1.515 174.399 176.094 -0.299 0.000 1.171 163 V CA -0.733 61.577 62.300 0.016 0.000 0.943 163 V CB 2.323 34.122 31.823 -0.040 0.000 1.037 163 V HN 0.862 nan 8.190 nan 0.000 0.427 164 K N 4.842 124.743 120.400 -0.832 0.000 2.339 164 K HA 0.649 4.969 4.320 0.000 0.000 0.286 164 K C -0.757 175.531 176.600 -0.520 0.000 1.050 164 K CA -0.298 55.295 56.287 -1.156 0.000 0.956 164 K CB 1.129 32.801 32.500 -1.380 0.000 0.990 164 K HN 0.715 nan 8.250 nan 0.000 0.475 165 V N 2.416 122.094 119.914 -0.394 0.000 2.604 165 V HA 0.610 4.730 4.120 0.000 0.000 0.305 165 V C -2.529 173.454 176.094 -0.186 0.000 1.043 165 V CA -2.571 59.593 62.300 -0.226 0.000 0.888 165 V CB 1.283 33.015 31.823 -0.152 0.000 0.995 165 V HN 0.762 nan 8.190 nan 0.000 0.429 166 P HA 0.339 nan 4.420 nan 0.000 0.281 166 P C -0.264 176.992 177.300 -0.074 0.000 1.252 166 P CA -0.219 62.827 63.100 -0.089 0.000 0.778 166 P CB 1.032 32.694 31.700 -0.064 0.000 0.895 167 I N 3.954 124.488 120.570 -0.060 0.000 2.752 167 I HA 0.104 4.275 4.170 0.000 0.000 0.287 167 I C 0.953 177.064 176.117 -0.011 0.000 1.188 167 I CA 0.385 61.660 61.300 -0.042 0.000 1.427 167 I CB -0.147 37.852 38.000 -0.002 0.000 1.365 167 I HN 0.454 nan 8.210 nan 0.000 0.585 168 M N 5.893 125.493 119.600 0.001 0.000 2.197 168 M HA 0.294 4.774 4.480 0.000 0.000 0.301 168 M C -0.292 176.032 176.300 0.040 0.000 0.987 168 M CA -0.793 54.520 55.300 0.022 0.000 0.921 168 M CB 1.655 34.271 32.600 0.026 0.000 1.569 168 M HN 0.634 nan 8.290 nan 0.000 0.431 169 E N 4.090 124.321 120.200 0.051 0.000 2.418 169 E HA 0.036 4.387 4.350 0.000 0.000 0.261 169 E C -0.224 176.436 176.600 0.100 0.000 1.070 169 E CA 0.311 56.755 56.400 0.074 0.000 0.931 169 E CB 0.288 30.028 29.700 0.067 0.000 0.954 169 E HN 0.804 nan 8.360 nan 0.000 0.439 170 N N 1.076 119.851 118.700 0.125 0.000 2.061 170 N HA -0.232 4.508 4.740 0.000 0.000 0.193 170 N C 1.226 176.796 175.510 0.100 0.000 1.030 170 N CA 1.496 54.605 53.050 0.098 0.000 0.856 170 N CB -0.315 38.218 38.487 0.077 0.000 1.023 170 N HN 0.541 nan 8.380 nan 0.000 0.424 171 H N 0.778 119.868 119.070 0.033 0.000 2.353 171 H HA -0.002 4.554 4.556 0.000 0.000 0.300 171 H C 2.020 177.376 175.328 0.048 0.000 1.090 171 H CA 0.815 56.886 56.048 0.038 0.000 1.327 171 H CB -0.091 29.687 29.762 0.026 0.000 1.383 171 H HN 0.182 nan 8.280 nan 0.000 0.508 172 I N -0.316 120.358 120.570 0.173 0.000 2.226 172 I HA -0.277 3.893 4.170 0.000 0.000 0.245 172 I C 2.756 178.937 176.117 0.107 0.000 1.100 172 I CA 0.866 62.232 61.300 0.110 0.000 1.374 172 I CB -1.385 36.661 38.000 0.077 0.000 1.057 172 I HN 0.405 nan 8.210 nan 0.000 0.413 173 c N 1.009 119.671 118.600 0.104 0.000 2.446 173 c HA -0.184 4.386 4.570 0.000 0.000 0.277 173 c C 2.667 176.860 174.090 0.173 0.000 1.275 173 c CA 1.255 57.656 56.329 0.119 0.000 1.727 173 c CB -0.974 41.580 42.510 0.073 0.000 2.010 173 c HN 0.526 nan 8.230 nan 0.000 0.486 174 D N 0.393 120.865 120.400 0.120 0.000 2.144 174 D HA -0.069 4.571 4.640 0.000 0.000 0.199 174 D C 2.229 178.722 176.300 0.321 0.000 0.984 174 D CA 1.778 55.875 54.000 0.161 0.000 0.834 174 D CB -0.161 40.687 40.800 0.081 0.000 0.955 174 D HN 0.558 nan 8.370 nan 0.000 0.465 175 A N 0.346 123.299 122.820 0.222 0.000 1.969 175 A HA -0.133 4.187 4.320 0.000 0.000 0.218 175 A C 2.069 179.764 177.584 0.184 0.000 1.169 175 A CA 1.074 53.232 52.037 0.202 0.000 0.635 175 A CB -0.312 18.748 19.000 0.099 0.000 0.810 175 A HN 0.050 nan 8.150 nan 0.000 0.445 176 K N -0.736 119.751 120.400 0.144 0.000 2.063 176 K HA -0.158 4.162 4.320 0.000 0.000 0.208 176 K C 1.613 178.225 176.600 0.019 0.000 1.048 176 K CA 1.510 57.833 56.287 0.060 0.000 0.928 176 K CB -0.765 31.750 32.500 0.026 0.000 0.713 176 K HN 0.642 nan 8.250 nan 0.000 0.442 177 Y N 0.564 120.867 120.300 0.005 0.000 2.497 177 Y HA -0.138 4.412 4.550 0.000 0.000 0.292 177 Y C 1.947 177.784 175.900 -0.106 0.000 1.137 177 Y CA 1.204 59.266 58.100 -0.063 0.000 1.285 177 Y CB -0.236 38.160 38.460 -0.106 0.000 0.991 177 Y HN 0.289 nan 8.280 nan 0.000 0.556 178 H N -1.188 117.947 119.070 0.108 0.000 2.544 178 H HA 0.155 4.711 4.556 0.000 0.000 0.269 178 H C 0.198 175.528 175.328 0.003 0.000 0.970 178 H CA 0.044 56.128 56.048 0.061 0.000 1.219 178 H CB 0.004 29.798 29.762 0.054 0.000 1.421 178 H HN 0.053 nan 8.280 nan 0.000 0.555 179 L N 0.660 121.927 121.223 0.072 0.000 2.418 179 L HA 0.145 4.485 4.340 0.000 0.000 0.274 179 L C 1.180 178.020 176.870 -0.050 0.000 1.135 179 L CA 0.373 55.214 54.840 0.002 0.000 0.870 179 L CB 0.561 42.608 42.059 -0.020 0.000 1.154 179 L HN 0.498 nan 8.230 nan 0.000 0.462 180 G N 2.483 111.243 108.800 -0.068 0.000 2.143 180 G HA2 -0.163 3.798 3.960 0.000 0.000 0.248 180 G HA3 -0.163 3.798 3.960 0.000 0.000 0.248 180 G C 0.083 174.891 174.900 -0.153 0.000 0.991 180 G CA 0.074 45.106 45.100 -0.113 0.000 0.689 180 G HN 0.958 nan 8.290 nan 0.000 0.522 181 A N -1.428 121.317 122.820 -0.126 0.000 2.384 181 A HA 0.838 5.159 4.320 0.000 0.000 0.312 181 A C 0.362 177.871 177.584 -0.125 0.000 1.113 181 A CA -0.431 51.537 52.037 -0.116 0.000 0.779 181 A CB 0.762 19.750 19.000 -0.019 0.000 1.307 181 A HN 0.445 nan 8.150 nan 0.000 0.436 182 Y N 0.508 120.831 120.300 0.038 0.000 2.519 182 Y HA 0.016 4.566 4.550 0.000 0.000 0.287 182 Y C 1.348 177.289 175.900 0.068 0.000 1.128 182 Y CA 1.085 59.212 58.100 0.045 0.000 1.282 182 Y CB -0.208 38.269 38.460 0.029 0.000 1.027 182 Y HN 0.534 nan 8.280 nan 0.000 0.551 183 T N 1.289 115.970 114.554 0.212 0.000 2.902 183 T HA 0.187 4.538 4.350 0.000 0.000 0.301 183 T C 0.949 175.815 174.700 0.277 0.000 1.012 183 T CA 0.072 62.288 62.100 0.194 0.000 1.151 183 T CB 0.483 69.404 68.868 0.089 0.000 0.946 183 T HN 0.461 nan 8.240 nan 0.000 0.542 184 G N 2.354 111.273 108.800 0.198 0.000 2.321 184 G HA2 -0.018 3.942 3.960 0.000 0.000 0.237 184 G HA3 -0.018 3.942 3.960 0.000 0.000 0.237 184 G C 0.755 175.726 174.900 0.120 0.000 1.282 184 G CA -0.625 44.560 45.100 0.141 0.000 0.886 184 G HN 0.721 nan 8.290 nan 0.000 0.528 185 D N 1.219 121.589 120.400 -0.051 0.000 2.311 185 D HA -0.085 4.555 4.640 0.000 0.000 0.212 185 D C 1.488 177.626 176.300 -0.269 0.000 0.972 185 D CA 0.937 54.725 54.000 -0.353 0.000 0.887 185 D CB 0.267 40.939 40.800 -0.212 0.000 0.915 185 D HN 0.441 nan 8.370 nan 0.000 0.497 186 D N -0.099 120.255 120.400 -0.077 0.000 2.348 186 D HA -0.006 4.634 4.640 0.000 0.000 0.211 186 D C 0.431 176.746 176.300 0.026 0.000 0.998 186 D CA 0.105 54.088 54.000 -0.028 0.000 0.873 186 D CB 0.759 41.557 40.800 -0.003 0.000 0.925 186 D HN 0.034 nan 8.370 nan 0.000 0.524 187 V N 1.708 121.681 119.914 0.100 0.000 2.470 187 V HA 0.098 4.218 4.120 0.000 0.000 0.276 187 V C 0.723 176.936 176.094 0.199 0.000 1.040 187 V CA -0.384 62.002 62.300 0.143 0.000 1.008 187 V CB 1.018 32.941 31.823 0.167 0.000 0.990 187 V HN -0.116 nan 8.190 nan 0.000 0.477 188 R N 3.905 124.465 120.500 0.100 0.000 2.234 188 R HA 0.444 4.784 4.340 0.000 0.000 0.324 188 R C 0.600 176.934 176.300 0.056 0.000 1.054 188 R CA -0.133 56.016 56.100 0.081 0.000 0.912 188 R CB 0.619 30.922 30.300 0.006 0.000 1.030 188 R HN 0.718 nan 8.270 nan 0.000 0.455 189 I N 2.967 123.572 120.570 0.057 0.000 2.685 189 I HA 0.007 4.177 4.170 0.000 0.000 0.251 189 I C 0.141 176.252 176.117 -0.011 0.000 1.102 189 I CA 0.251 61.551 61.300 -0.000 0.000 1.442 189 I CB 0.343 38.296 38.000 -0.078 0.000 1.194 189 I HN 0.262 nan 8.210 nan 0.000 0.448 190 V N 4.564 124.437 119.914 -0.068 0.000 2.405 190 V HA 0.170 4.290 4.120 0.000 0.000 0.264 190 V C 0.346 176.402 176.094 -0.064 0.000 1.048 190 V CA -0.380 61.863 62.300 -0.095 0.000 0.966 190 V CB 0.056 31.800 31.823 -0.132 0.000 1.015 190 V HN 0.215 nan 8.190 nan 0.000 0.477 191 R N 2.905 123.376 120.500 -0.047 0.000 2.546 191 R HA 0.302 4.642 4.340 0.000 0.000 0.266 191 R C 0.628 176.867 176.300 -0.102 0.000 1.086 191 R CA -0.753 55.303 56.100 -0.074 0.000 1.160 191 R CB 0.570 30.820 30.300 -0.083 0.000 1.138 191 R HN 0.540 nan 8.270 nan 0.000 0.567 192 D N 0.774 121.098 120.400 -0.126 0.000 2.219 192 D HA -0.131 4.509 4.640 0.000 0.000 0.205 192 D C 0.855 176.997 176.300 -0.263 0.000 0.970 192 D CA 1.243 55.181 54.000 -0.103 0.000 0.851 192 D CB -0.039 40.764 40.800 0.003 0.000 0.943 192 D HN 0.538 nan 8.370 nan 0.000 0.488 193 D N -0.576 119.466 120.400 -0.597 0.000 2.324 193 D HA -0.041 4.599 4.640 0.000 0.000 0.235 193 D C 0.593 176.784 176.300 -0.182 0.000 1.095 193 D CA 0.067 53.623 54.000 -0.740 0.000 0.871 193 D CB -0.028 40.085 40.800 -1.146 0.000 0.906 193 D HN 0.186 nan 8.370 nan 0.000 0.522 194 M N -0.045 119.501 119.600 -0.091 0.000 2.819 194 M HA 0.590 5.070 4.480 0.000 0.000 0.300 194 M C -1.077 175.235 176.300 0.020 0.000 1.237 194 M CA -1.137 54.164 55.300 0.001 0.000 0.813 194 M CB 3.125 35.722 32.600 -0.004 0.000 1.755 194 M HN -0.068 nan 8.290 nan 0.000 0.484 195 L N -0.097 121.149 121.223 0.038 0.000 2.592 195 L HA 0.544 4.885 4.340 0.000 0.000 0.258 195 L C -2.040 174.863 176.870 0.054 0.000 0.926 195 L CA -0.499 54.367 54.840 0.043 0.000 0.885 195 L CB 1.661 43.744 42.059 0.040 0.000 1.380 195 L HN 0.826 nan 8.230 nan 0.000 0.415 196 c N 3.841 122.454 118.600 0.022 0.000 2.376 196 c HA 1.014 5.585 4.570 0.000 0.000 0.335 196 c C 0.401 174.492 174.090 0.001 0.000 1.229 196 c CA -0.114 56.237 56.329 0.037 0.000 1.867 196 c CB 0.645 43.167 42.510 0.021 0.000 2.319 196 c HN 0.919 nan 8.230 nan 0.000 0.515 197 A N 2.051 124.895 122.820 0.041 0.000 2.594 197 A HA 0.984 5.304 4.320 0.000 0.000 0.295 197 A C -0.315 177.294 177.584 0.041 0.000 1.071 197 A CA 0.354 52.366 52.037 -0.042 0.000 0.685 197 A CB 1.097 19.930 19.000 -0.277 0.000 1.285 197 A HN 2.525 nan 8.150 nan 0.000 0.405 198 G N 0.623 109.415 108.800 -0.014 0.000 2.603 198 G HA2 0.428 4.388 3.960 0.000 0.000 0.686 198 G HA3 0.428 4.388 3.960 0.000 0.000 0.686 198 G C -0.825 174.066 174.900 -0.016 0.000 1.286 198 G CA 0.399 45.495 45.100 -0.008 0.000 0.871 198 G HN 2.506 nan 8.290 nan 0.000 0.568 199 N N -3.007 115.678 118.700 -0.025 0.000 3.633 199 N HA 0.606 5.347 4.740 0.000 0.000 0.344 199 N C 0.772 176.264 175.510 -0.030 0.000 1.627 199 N CA 0.544 53.577 53.050 -0.029 0.000 0.754 199 N CB 0.368 38.834 38.487 -0.034 0.000 2.450 199 N HN 0.706 nan 8.380 nan 0.000 0.592 200 T N -1.413 113.123 114.554 -0.031 0.000 3.148 200 T HA 0.190 4.540 4.350 0.000 0.000 0.253 200 T C 0.934 175.620 174.700 -0.023 0.000 1.134 200 T CA 0.785 62.868 62.100 -0.029 0.000 1.051 200 T CB -0.313 68.537 68.868 -0.030 0.000 0.959 200 T HN 0.461 nan 8.240 nan 0.000 0.525 201 R N -0.233 120.251 120.500 -0.026 0.000 2.513 201 R HA 0.274 4.614 4.340 0.000 0.000 0.245 201 R C -0.385 175.899 176.300 -0.027 0.000 0.908 201 R CA -0.109 55.978 56.100 -0.023 0.000 1.023 201 R CB 0.683 30.968 30.300 -0.024 0.000 1.338 201 R HN 0.105 nan 8.270 nan 0.000 0.575 202 R N 0.532 121.011 120.500 -0.035 0.000 2.514 202 R HA 0.369 4.709 4.340 0.000 0.000 0.296 202 R C -1.792 174.490 176.300 -0.030 0.000 1.012 202 R CA -0.745 55.328 56.100 -0.045 0.000 0.897 202 R CB 1.902 32.152 30.300 -0.083 0.000 1.184 202 R HN -0.030 nan 8.270 nan 0.000 0.440 203 D N 0.569 120.961 120.400 -0.014 0.000 2.694 203 D HA 0.171 4.811 4.640 0.000 0.000 0.260 203 D C -1.014 175.297 176.300 0.020 0.000 1.250 203 D CA -0.324 53.684 54.000 0.013 0.000 0.763 203 D CB 1.873 42.676 40.800 0.006 0.000 1.311 203 D HN 0.393 nan 8.370 nan 0.000 0.420 204 S N -0.249 115.473 115.700 0.035 0.000 2.672 204 S HA 0.801 5.271 4.470 0.000 0.000 0.276 204 S C -0.040 174.563 174.600 0.005 0.000 1.207 204 S CA -0.534 57.677 58.200 0.017 0.000 1.002 204 S CB 1.614 64.817 63.200 0.005 0.000 0.998 204 S HN 0.663 nan 8.310 nan 0.000 0.542 205 c N 0.043 118.656 118.600 0.022 0.000 3.340 205 c HA 0.503 5.073 4.570 0.000 0.000 0.333 205 c C -0.580 173.554 174.090 0.073 0.000 1.464 205 c CA -0.545 55.809 56.329 0.041 0.000 1.337 205 c CB 1.382 43.921 42.510 0.049 0.000 1.740 205 c HN 1.078 nan 8.230 nan 0.000 0.450 206 Q N 0.551 120.405 119.800 0.089 0.000 2.368 206 Q HA 0.323 4.663 4.340 0.000 0.000 0.331 206 Q C 1.149 177.243 176.000 0.156 0.000 1.086 206 Q CA 1.936 57.813 55.803 0.124 0.000 1.031 206 Q CB 0.091 28.899 28.738 0.117 0.000 1.125 206 Q HN 1.594 nan 8.270 nan 0.000 0.389 207 G N 3.753 112.667 108.800 0.190 0.000 2.217 207 G HA2 -0.225 3.735 3.960 0.000 0.000 0.246 207 G HA3 -0.225 3.735 3.960 0.000 0.000 0.246 207 G C 0.357 175.427 174.900 0.283 0.000 0.990 207 G CA 0.270 45.527 45.100 0.263 0.000 0.627 207 G HN 0.756 nan 8.290 nan 0.000 0.522 208 D N 0.830 121.332 120.400 0.171 0.000 2.346 208 D HA 0.178 4.818 4.640 0.000 0.000 0.206 208 D C 1.341 177.694 176.300 0.088 0.000 1.001 208 D CA 0.686 54.758 54.000 0.120 0.000 0.871 208 D CB 0.076 40.909 40.800 0.055 0.000 0.943 208 D HN 0.350 nan 8.370 nan 0.000 0.518 209 S N -0.178 115.581 115.700 0.099 0.000 2.642 209 S HA 0.221 4.691 4.470 0.000 0.000 0.308 209 S C 1.560 176.154 174.600 -0.010 0.000 1.255 209 S CA 0.957 59.209 58.200 0.087 0.000 1.057 209 S CB 0.626 63.949 63.200 0.205 0.000 0.785 209 S HN 0.502 nan 8.310 nan 0.000 0.500 210 G N 2.223 111.004 108.800 -0.031 0.000 2.225 210 G HA2 -0.189 3.771 3.960 0.000 0.000 0.254 210 G HA3 -0.189 3.771 3.960 0.000 0.000 0.254 210 G C 0.402 175.308 174.900 0.009 0.000 0.988 210 G CA -0.005 45.062 45.100 -0.055 0.000 0.625 210 G HN 1.138 nan 8.290 nan 0.000 0.527 211 G N 0.312 109.135 108.800 0.038 0.000 2.580 211 G HA2 0.646 4.606 3.960 0.000 0.000 0.278 211 G HA3 0.646 4.606 3.960 0.000 0.000 0.278 211 G C -2.455 172.491 174.900 0.076 0.000 1.212 211 G CA -0.605 44.532 45.100 0.061 0.000 0.939 211 G HN 0.272 nan 8.290 nan 0.000 0.513 212 P HA 0.278 nan 4.420 nan 0.000 0.292 212 P C -0.783 176.529 177.300 0.021 0.000 1.287 212 P CA -0.678 62.456 63.100 0.056 0.000 0.800 212 P CB 1.658 33.410 31.700 0.086 0.000 0.945 213 L N 5.876 127.103 121.223 0.008 0.000 2.255 213 L HA 0.402 4.742 4.340 0.000 0.000 0.289 213 L C -0.425 176.368 176.870 -0.128 0.000 1.046 213 L CA -0.539 54.227 54.840 -0.122 0.000 0.816 213 L CB 0.440 42.264 42.059 -0.392 0.000 1.197 213 L HN 0.228 nan 8.230 nan 0.000 0.427 214 V N 2.273 122.171 119.914 -0.027 0.000 2.769 214 V HA 0.793 4.913 4.120 0.000 0.000 0.312 214 V C -0.408 175.888 176.094 0.337 0.000 1.058 214 V CA -0.674 61.701 62.300 0.124 0.000 0.952 214 V CB 1.391 33.355 31.823 0.236 0.000 1.019 214 V HN 0.846 nan 8.190 nan 0.000 0.445 215 c N 2.948 121.764 118.600 0.360 0.000 2.626 215 c HA 0.635 5.205 4.570 0.000 0.000 0.310 215 c C -0.172 174.088 174.090 0.283 0.000 1.191 215 c CA -0.867 55.680 56.329 0.365 0.000 1.517 215 c CB 1.511 44.130 42.510 0.181 0.000 2.102 215 c HN 1.076 nan 8.230 nan 0.000 0.479 216 K N 1.638 122.010 120.400 -0.048 0.000 2.262 216 K HA 0.610 4.930 4.320 0.000 0.000 0.282 216 K C -0.909 175.600 176.600 -0.151 0.000 1.066 216 K CA -0.125 55.892 56.287 -0.450 0.000 0.901 216 K CB 0.887 32.800 32.500 -0.979 0.000 1.089 216 K HN 0.651 nan 8.250 nan 0.000 0.476 217 V N 5.020 124.881 119.914 -0.089 0.000 2.577 217 V HA 0.310 4.430 4.120 0.000 0.000 0.303 217 V C -0.603 175.457 176.094 -0.057 0.000 1.042 217 V CA -0.403 61.875 62.300 -0.036 0.000 0.872 217 V CB 0.965 32.803 31.823 0.024 0.000 0.998 217 V HN 1.129 nan 8.190 nan 0.000 0.423 218 N N 4.608 123.272 118.700 -0.059 0.000 2.735 218 N HA -0.195 4.545 4.740 0.000 0.000 0.248 218 N C 0.999 176.469 175.510 -0.067 0.000 1.083 218 N CA 0.686 53.705 53.050 -0.052 0.000 0.703 218 N CB -1.064 37.402 38.487 -0.034 0.000 1.005 218 N HN 1.881 nan 8.380 nan 0.000 0.550 219 G N -1.371 107.361 108.800 -0.113 0.000 2.155 219 G HA2 -0.327 3.633 3.960 0.000 0.000 0.257 219 G HA3 -0.327 3.633 3.960 0.000 0.000 0.257 219 G C 0.042 174.856 174.900 -0.144 0.000 0.983 219 G CA 0.875 45.893 45.100 -0.137 0.000 0.676 219 G HN 0.413 nan 8.290 nan 0.000 0.528 220 T N -0.014 114.460 114.554 -0.134 0.000 2.824 220 T HA 0.465 4.815 4.350 0.000 0.000 0.282 220 T C -0.212 174.448 174.700 -0.067 0.000 0.993 220 T CA -0.459 61.607 62.100 -0.057 0.000 0.967 220 T CB 0.949 69.831 68.868 0.024 0.000 0.960 220 T HN 0.308 nan 8.240 nan 0.000 0.441 221 W N 4.115 125.482 121.300 0.112 0.000 2.368 221 W HA 0.380 5.040 4.660 0.000 0.000 0.316 221 W C -0.362 176.152 176.519 -0.010 0.000 1.375 221 W CA -0.811 56.595 57.345 0.101 0.000 1.261 221 W CB 0.392 29.963 29.460 0.185 0.000 1.298 221 W HN 0.142 nan 8.180 nan 0.000 0.539 222 L N 3.536 124.916 121.223 0.262 0.000 2.341 222 L HA 0.269 4.609 4.340 0.000 0.000 0.278 222 L C 0.117 177.026 176.870 0.064 0.000 1.005 222 L CA -1.250 53.685 54.840 0.159 0.000 0.818 222 L CB 1.452 43.677 42.059 0.276 0.000 1.259 222 L HN 0.448 nan 8.230 nan 0.000 0.418 223 Q N 1.594 121.368 119.800 -0.043 0.000 2.324 223 Q HA 0.304 4.644 4.340 0.000 0.000 0.257 223 Q C 0.551 176.491 176.000 -0.100 0.000 1.080 223 Q CA -0.050 55.693 55.803 -0.100 0.000 0.907 223 Q CB 1.170 29.831 28.738 -0.127 0.000 1.274 223 Q HN 0.822 nan 8.270 nan 0.000 0.434 224 A N 3.567 126.195 122.820 -0.319 0.000 1.935 224 A HA 0.266 4.587 4.320 0.000 0.000 0.214 224 A C 0.820 178.259 177.584 -0.242 0.000 1.178 224 A CA 1.079 52.760 52.037 -0.594 0.000 0.640 224 A CB 0.191 18.289 19.000 -1.504 0.000 0.825 224 A HN 0.725 nan 8.150 nan 0.000 0.447 225 G N -1.960 106.739 108.800 -0.169 0.000 2.672 225 G HA2 0.508 4.468 3.960 0.000 0.000 0.292 225 G HA3 0.508 4.468 3.960 0.000 0.000 0.292 225 G C -1.569 173.408 174.900 0.128 0.000 1.375 225 G CA -0.339 44.767 45.100 0.009 0.000 0.890 225 G HN 0.243 nan 8.290 nan 0.000 0.476 226 V N 0.967 120.999 119.914 0.197 0.000 2.417 226 V HA 0.299 4.419 4.120 0.000 0.000 0.291 226 V C 0.462 176.652 176.094 0.161 0.000 1.024 226 V CA -0.719 61.675 62.300 0.158 0.000 0.861 226 V CB 1.524 33.398 31.823 0.086 0.000 0.985 226 V HN 0.602 nan 8.190 nan 0.000 0.436 227 V N 4.493 124.466 119.914 0.098 0.000 2.539 227 V HA 0.020 4.140 4.120 0.000 0.000 0.300 227 V C 1.152 177.194 176.094 -0.086 0.000 1.019 227 V CA 1.511 63.694 62.300 -0.196 0.000 1.160 227 V CB 0.725 32.489 31.823 -0.098 0.000 0.901 227 V HN 1.107 nan 8.190 nan 0.000 0.481 228 S N 5.170 120.778 115.700 -0.153 0.000 3.249 228 S HA 0.336 4.806 4.470 0.000 0.000 0.237 228 S C 0.004 174.727 174.600 0.205 0.000 1.007 228 S CA 0.175 58.458 58.200 0.138 0.000 0.811 228 S CB 0.544 63.860 63.200 0.194 0.000 0.832 228 S HN 0.898 nan 8.310 nan 0.000 0.573 229 W N 0.111 121.303 121.300 -0.179 0.000 2.826 229 W HA 0.616 5.276 4.660 0.000 0.000 0.410 229 W C -0.465 175.979 176.519 -0.124 0.000 1.128 229 W CA -0.347 56.900 57.345 -0.163 0.000 1.176 229 W CB 0.272 29.627 29.460 -0.176 0.000 1.475 229 W HN 0.700 nan 8.180 nan 0.000 0.588 230 G N 0.079 108.917 108.800 0.065 0.000 2.313 230 G HA2 0.242 4.202 3.960 0.000 0.000 0.296 230 G HA3 0.242 4.202 3.960 0.000 0.000 0.296 230 G C -2.097 172.933 174.900 0.216 0.000 1.356 230 G CA -0.977 44.038 45.100 -0.142 0.000 0.833 230 G HN 0.696 nan 8.290 nan 0.000 0.552 231 E N 0.557 120.889 120.200 0.220 0.000 2.001 231 E HA 0.477 4.827 4.350 0.000 0.000 0.279 231 E C 1.005 177.642 176.600 0.061 0.000 1.045 231 E CA 0.650 57.150 56.400 0.166 0.000 0.833 231 E CB 0.080 29.857 29.700 0.128 0.000 1.077 231 E HN 1.833 nan 8.360 nan 0.000 0.397 232 G N 2.969 111.809 108.800 0.067 0.000 2.633 232 G HA2 -0.293 3.667 3.960 0.000 0.000 0.263 232 G HA3 -0.293 3.667 3.960 0.000 0.000 0.263 232 G C -0.446 174.468 174.900 0.023 0.000 1.310 232 G CA -0.147 44.976 45.100 0.038 0.000 0.914 232 G HN 0.693 nan 8.290 nan 0.000 0.569 233 c N -0.250 118.359 118.600 0.014 0.000 2.455 233 c HA 0.809 5.379 4.570 0.000 0.000 0.320 233 c C 1.311 175.398 174.090 -0.004 0.000 1.226 233 c CA 0.608 56.941 56.329 0.007 0.000 1.569 233 c CB 0.461 42.982 42.510 0.018 0.000 2.200 233 c HN 2.603 nan 8.230 nan 0.000 0.491 234 A N 2.228 125.042 122.820 -0.011 0.000 2.715 234 A HA -0.191 4.129 4.320 0.000 0.000 0.301 234 A C 0.398 177.965 177.584 -0.029 0.000 1.515 234 A CA 0.998 53.023 52.037 -0.019 0.000 0.816 234 A CB -1.232 17.761 19.000 -0.012 0.000 1.004 234 A HN 0.852 nan 8.150 nan 0.000 0.483 235 Q N -0.895 118.879 119.800 -0.042 0.000 2.299 235 Q HA 0.416 4.757 4.340 0.000 0.000 0.246 235 Q C -2.386 173.565 176.000 -0.082 0.000 0.935 235 Q CA -2.108 53.661 55.803 -0.057 0.000 0.887 235 Q CB 0.061 28.762 28.738 -0.063 0.000 1.223 235 Q HN 0.363 nan 8.270 nan 0.000 0.439 236 P HA -0.067 nan 4.420 nan 0.000 0.262 236 P C -0.538 176.684 177.300 -0.129 0.000 1.182 236 P CA 0.569 63.619 63.100 -0.084 0.000 0.761 236 P CB 0.100 31.760 31.700 -0.066 0.000 0.795 237 N N 0.798 119.419 118.700 -0.130 0.000 2.708 237 N HA -0.208 4.532 4.740 0.000 0.000 0.251 237 N C -0.425 174.867 175.510 -0.363 0.000 1.123 237 N CA 0.267 53.209 53.050 -0.181 0.000 0.739 237 N CB -0.701 37.692 38.487 -0.157 0.000 1.113 237 N HN 0.399 nan 8.380 nan 0.000 0.561 238 R N -0.793 119.506 120.500 -0.334 0.000 2.653 238 R HA 0.284 4.624 4.340 0.000 0.000 0.269 238 R C -2.766 173.443 176.300 -0.151 0.000 1.603 238 R CA -1.385 54.403 56.100 -0.520 0.000 1.671 238 R CB 0.569 30.610 30.300 -0.432 0.000 1.300 238 R HN 0.105 nan 8.270 nan 0.000 0.668 239 P HA -0.029 nan 4.420 nan 0.000 0.267 239 P C 0.666 178.005 177.300 0.066 0.000 1.201 239 P CA 0.183 63.314 63.100 0.052 0.000 0.775 239 P CB 0.642 32.391 31.700 0.083 0.000 0.854 240 G N 1.836 110.660 108.800 0.041 0.000 2.380 240 G HA2 0.276 4.236 3.960 0.000 0.000 0.242 240 G HA3 0.276 4.236 3.960 0.000 0.000 0.242 240 G C -0.357 174.498 174.900 -0.075 0.000 1.298 240 G CA -0.343 44.737 45.100 -0.034 0.000 0.878 240 G HN 0.399 nan 8.290 nan 0.000 0.542 241 I N 1.491 121.812 120.570 -0.414 0.000 2.377 241 I HA 0.329 4.500 4.170 0.000 0.000 0.293 241 I C -0.828 175.042 176.117 -0.412 0.000 0.987 241 I CA -0.649 60.376 61.300 -0.458 0.000 1.185 241 I CB 1.476 38.838 38.000 -1.065 0.000 1.341 241 I HN 0.346 nan 8.210 nan 0.000 0.455 242 Y N 2.835 123.046 120.300 -0.149 0.000 2.524 242 Y HA 0.378 4.928 4.550 0.000 0.000 0.344 242 Y C 0.539 176.438 175.900 -0.001 0.000 1.012 242 Y CA -1.017 57.052 58.100 -0.051 0.000 1.068 242 Y CB 1.789 40.215 38.460 -0.057 0.000 1.249 242 Y HN 0.383 nan 8.280 nan 0.000 0.468 243 T N 3.014 117.675 114.554 0.178 0.000 2.870 243 T HA 0.160 4.510 4.350 0.000 0.000 0.300 243 T C 0.133 174.944 174.700 0.185 0.000 0.989 243 T CA -0.484 61.716 62.100 0.166 0.000 1.139 243 T CB 0.085 69.029 68.868 0.126 0.000 0.920 243 T HN 0.398 nan 8.240 nan 0.000 0.537 244 R N 3.624 124.228 120.500 0.173 0.000 2.242 244 R HA 0.234 4.574 4.340 0.000 0.000 0.334 244 R C 0.983 177.423 176.300 0.234 0.000 1.071 244 R CA -0.305 55.893 56.100 0.163 0.000 0.922 244 R CB 0.100 30.474 30.300 0.124 0.000 1.023 244 R HN 0.516 nan 8.270 nan 0.000 0.458 245 V N 3.381 123.420 119.914 0.208 0.000 2.332 245 V HA -0.299 3.822 4.120 0.000 0.000 0.248 245 V C 2.349 178.581 176.094 0.229 0.000 1.055 245 V CA 2.495 64.934 62.300 0.231 0.000 1.038 245 V CB -0.633 31.286 31.823 0.161 0.000 0.651 245 V HN 0.970 nan 8.190 nan 0.000 0.450 246 T N -2.178 112.505 114.554 0.214 0.000 2.803 246 T HA -0.328 4.022 4.350 0.000 0.000 0.269 246 T C 1.822 176.580 174.700 0.097 0.000 1.052 246 T CA 1.927 64.123 62.100 0.160 0.000 1.136 246 T CB -0.693 68.269 68.868 0.156 0.000 0.864 246 T HN 0.506 nan 8.240 nan 0.000 0.467 247 Y N 1.100 121.362 120.300 -0.063 0.000 2.333 247 Y HA -0.032 4.518 4.550 0.000 0.000 0.290 247 Y C 1.094 176.743 175.900 -0.419 0.000 1.144 247 Y CA 0.831 58.754 58.100 -0.294 0.000 1.228 247 Y CB -0.103 38.068 38.460 -0.481 0.000 0.985 247 Y HN 0.277 nan 8.280 nan 0.000 0.542 248 Y N -1.494 118.936 120.300 0.217 0.000 2.612 248 Y HA 0.171 4.721 4.550 0.000 0.000 0.250 248 Y C 1.522 177.551 175.900 0.215 0.000 1.175 248 Y CA -0.587 57.653 58.100 0.234 0.000 1.205 248 Y CB -0.214 38.379 38.460 0.222 0.000 1.201 248 Y HN 0.010 nan 8.280 nan 0.000 0.532 249 L N -0.255 121.072 121.223 0.173 0.000 2.013 249 L HA -0.277 4.063 4.340 0.000 0.000 0.212 249 L C 1.686 178.549 176.870 -0.012 0.000 1.073 249 L CA 1.677 56.518 54.840 0.002 0.000 0.753 249 L CB -0.232 41.850 42.059 0.037 0.000 0.890 249 L HN 0.190 nan 8.230 nan 0.000 0.432 250 D N -1.077 119.397 120.400 0.124 0.000 2.117 250 D HA -0.243 4.397 4.640 0.000 0.000 0.197 250 D C 1.662 178.093 176.300 0.218 0.000 0.987 250 D CA 1.166 55.263 54.000 0.161 0.000 0.829 250 D CB -0.333 40.542 40.800 0.124 0.000 0.961 250 D HN 0.441 nan 8.370 nan 0.000 0.460 251 W N 1.536 122.921 121.300 0.141 0.000 2.358 251 W HA -0.089 4.571 4.660 0.000 0.000 0.303 251 W C 2.078 178.719 176.519 0.203 0.000 1.208 251 W CA 1.111 58.577 57.345 0.201 0.000 1.274 251 W CB -0.370 29.305 29.460 0.358 0.000 1.138 251 W HN -0.136 nan 8.180 nan 0.000 0.515 252 I N -0.277 120.406 120.570 0.189 0.000 2.163 252 I HA -0.374 3.796 4.170 0.000 0.000 0.243 252 I C 1.981 177.952 176.117 -0.244 0.000 1.085 252 I CA 1.961 63.175 61.300 -0.143 0.000 1.347 252 I CB -0.900 37.046 38.000 -0.091 0.000 1.044 252 I HN 0.047 nan 8.210 nan 0.000 0.408 253 H N -1.831 117.200 119.070 -0.064 0.000 2.559 253 H HA -0.154 4.403 4.556 0.000 0.000 0.273 253 H C 1.898 177.100 175.328 -0.209 0.000 1.000 253 H CA 0.457 56.425 56.048 -0.132 0.000 1.195 253 H CB -0.096 29.631 29.762 -0.057 0.000 1.368 253 H HN 0.400 nan 8.280 nan 0.000 0.592 254 H N -0.811 118.106 119.070 -0.254 0.000 2.524 254 H HA -0.100 4.456 4.556 0.000 0.000 0.282 254 H C 0.787 175.677 175.328 -0.729 0.000 1.016 254 H CA 1.304 57.067 56.048 -0.475 0.000 1.270 254 H CB 0.248 29.650 29.762 -0.601 0.000 1.394 254 H HN 0.367 nan 8.280 nan 0.000 0.568 255 Y N -1.554 118.431 120.300 -0.524 0.000 2.589 255 Y HA 0.265 4.815 4.550 0.000 0.000 0.271 255 Y C 0.313 175.622 175.900 -0.985 0.000 1.107 255 Y CA -0.084 57.581 58.100 -0.724 0.000 1.273 255 Y CB 0.970 38.914 38.460 -0.861 0.000 1.266 255 Y HN -0.086 nan 8.280 nan 0.000 0.504 256 V N 3.232 122.686 119.914 -0.766 0.000 2.370 256 V HA 0.334 4.454 4.120 0.000 0.000 0.279 256 V C -2.278 173.583 176.094 -0.388 0.000 1.029 256 V CA -2.357 59.413 62.300 -0.883 0.000 0.870 256 V CB 0.935 32.313 31.823 -0.741 0.000 0.984 256 V HN -0.063 nan 8.190 nan 0.000 0.451 257 P HA 0.500 nan 4.420 nan 0.000 0.267 257 P C -0.099 177.216 177.300 0.026 0.000 1.200 257 P CA 0.417 63.453 63.100 -0.108 0.000 0.772 257 P CB 0.392 32.096 31.700 0.008 0.000 0.855 258 K N 0.000 120.389 120.400 -0.019 0.000 2.780 258 K HA 0.000 4.320 4.320 0.000 0.000 0.191 258 K CA 0.000 nan 56.287 nan 0.000 0.838 258 K CB 0.000 nan 32.500 nan 0.000 1.064 258 K HN 0.000 nan 8.250 nan 0.000 0.543