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 3g5z_1_B DATA FIRST_RESID 1 DATA SEQUENCE DVQLQESGPS LVKPSQSLSL TcTVTGYSIT SDFAWNWIRQ FPGNKLEWMG DATA SEQUENCE YISYSGNTRY NPSLKSRISI TRDTSSNQFF LQLNSVTPED TATYYcATAG DATA SEQUENCE RGFPYWGQGT LVTVSAAKTT PPSVYPLAPG CGDTTGSSVT LGcLVKGYFP DATA SEQUENCE ESVTVTWNSG SLSSSVHTFP ALLQSDLYTM SSSVTVPSST WPSETVTcSV DATA SEQUENCE AHPASSTTVD KKLEPRA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.176 176.300 -0.206 0.000 2.045 1 D CA 0.000 53.935 54.000 -0.108 0.000 0.868 1 D CB 0.000 40.808 40.800 0.013 0.000 0.688 2 V N 2.155 121.718 119.914 -0.586 0.000 2.686 2 V HA 0.505 4.625 4.120 0.000 0.000 0.295 2 V C 0.262 176.254 176.094 -0.170 0.000 1.057 2 V CA -0.448 61.640 62.300 -0.354 0.000 1.012 2 V CB 1.702 33.190 31.823 -0.558 0.000 1.006 2 V HN 0.337 nan 8.190 nan 0.000 0.477 3 Q N 3.010 122.806 119.800 -0.008 0.000 2.333 3 Q HA 0.634 4.975 4.340 0.000 0.000 0.267 3 Q C -1.066 174.988 176.000 0.091 0.000 1.012 3 Q CA -0.240 55.593 55.803 0.051 0.000 0.824 3 Q CB 1.875 30.641 28.738 0.046 0.000 1.290 3 Q HN 0.636 nan 8.270 nan 0.000 0.449 4 L N 2.084 123.376 121.223 0.115 0.000 2.287 4 L HA 0.487 4.827 4.340 0.000 0.000 0.287 4 L C -0.030 176.887 176.870 0.078 0.000 1.022 4 L CA -0.701 54.202 54.840 0.104 0.000 0.814 4 L CB 1.339 43.476 42.059 0.130 0.000 1.217 4 L HN 0.299 nan 8.230 nan 0.000 0.420 5 Q N 4.693 124.515 119.800 0.038 0.000 2.454 5 Q HA 0.164 4.505 4.340 0.000 0.000 0.255 5 Q C -0.775 175.236 176.000 0.019 0.000 1.034 5 Q CA -0.315 55.509 55.803 0.034 0.000 0.736 5 Q CB 1.769 30.523 28.738 0.027 0.000 1.210 5 Q HN 0.618 nan 8.270 nan 0.000 0.500 6 E N 1.537 121.765 120.200 0.046 0.000 2.081 6 E HA 0.310 4.660 4.350 0.000 0.000 0.281 6 E C -0.404 176.238 176.600 0.070 0.000 0.986 6 E CA -0.282 56.165 56.400 0.078 0.000 0.796 6 E CB 0.980 30.771 29.700 0.152 0.000 1.085 6 E HN 0.395 nan 8.360 nan 0.000 0.398 7 S N 2.528 118.266 115.700 0.063 0.000 2.690 7 S HA 0.860 5.330 4.470 0.000 0.000 0.285 7 S C 0.516 175.132 174.600 0.027 0.000 1.135 7 S CA -0.033 58.189 58.200 0.037 0.000 1.020 7 S CB 1.394 64.615 63.200 0.036 0.000 1.159 7 S HN 1.141 nan 8.310 nan 0.000 0.534 8 G N 0.066 108.863 108.800 -0.006 0.000 2.528 8 G HA2 0.293 4.253 3.960 0.000 0.000 0.681 8 G HA3 0.293 4.253 3.960 0.000 0.000 0.681 8 G C -3.530 171.331 174.900 -0.065 0.000 1.340 8 G CA -0.962 44.114 45.100 -0.041 0.000 0.855 8 G HN 0.740 nan 8.290 nan 0.000 0.649 9 P HA 0.393 nan 4.420 nan 0.000 0.275 9 P C 0.893 178.131 177.300 -0.103 0.000 1.227 9 P CA 0.083 63.136 63.100 -0.080 0.000 0.781 9 P CB 1.473 33.132 31.700 -0.068 0.000 0.906 10 S N 1.891 117.533 115.700 -0.097 0.000 2.556 10 S HA 0.126 4.596 4.470 0.000 0.000 0.216 10 S C 0.329 174.874 174.600 -0.092 0.000 0.970 10 S CA -0.144 57.992 58.200 -0.107 0.000 0.912 10 S CB -0.374 62.764 63.200 -0.103 0.000 0.790 10 S HN 0.327 nan 8.310 nan 0.000 0.504 11 L N 2.156 123.340 121.223 -0.066 0.000 2.372 11 L HA 0.692 5.032 4.340 0.000 0.000 0.273 11 L C -1.365 175.496 176.870 -0.015 0.000 0.989 11 L CA -0.589 54.236 54.840 -0.024 0.000 0.841 11 L CB 1.813 43.881 42.059 0.016 0.000 1.225 11 L HN 0.052 nan 8.230 nan 0.000 0.414 12 V N 4.669 124.575 119.914 -0.014 0.000 2.555 12 V HA 0.483 4.603 4.120 0.000 0.000 0.302 12 V C 0.039 176.142 176.094 0.015 0.000 1.038 12 V CA -0.972 61.317 62.300 -0.018 0.000 0.887 12 V CB 1.848 33.635 31.823 -0.060 0.000 0.991 12 V HN 0.610 nan 8.190 nan 0.000 0.434 13 K N 4.473 124.881 120.400 0.013 0.000 2.270 13 K HA 0.330 4.650 4.320 0.000 0.000 0.276 13 K C -2.509 174.098 176.600 0.010 0.000 1.023 13 K CA -1.416 54.883 56.287 0.020 0.000 0.955 13 K CB 0.652 33.160 32.500 0.012 0.000 0.975 13 K HN 0.378 nan 8.250 nan 0.000 0.471 14 P HA -0.140 nan 4.420 nan 0.000 0.267 14 P C 0.369 177.670 177.300 0.002 0.000 1.200 14 P CA 0.571 63.678 63.100 0.013 0.000 0.772 14 P CB 0.699 32.408 31.700 0.016 0.000 0.855 15 S N -0.638 115.061 115.700 -0.002 0.000 2.025 15 S HA -0.301 4.169 4.470 0.000 0.000 0.231 15 S C 0.719 175.309 174.600 -0.016 0.000 1.075 15 S CA 1.224 59.419 58.200 -0.008 0.000 1.586 15 S CB -2.098 61.098 63.200 -0.008 0.000 2.055 15 S HN 0.581 nan 8.310 nan 0.000 0.569 16 Q N 1.409 121.199 119.800 -0.018 0.000 2.697 16 Q HA 0.552 4.892 4.340 0.000 0.000 0.196 16 Q C -0.247 175.729 176.000 -0.040 0.000 1.121 16 Q CA 0.570 56.356 55.803 -0.027 0.000 1.151 16 Q CB 0.301 29.023 28.738 -0.026 0.000 1.250 16 Q HN 0.560 nan 8.270 nan 0.000 0.658 17 S N 0.634 116.303 115.700 -0.052 0.000 2.473 17 S HA 0.368 4.838 4.470 0.000 0.000 0.307 17 S C -1.119 173.424 174.600 -0.095 0.000 1.094 17 S CA -0.689 57.469 58.200 -0.070 0.000 1.070 17 S CB 0.973 64.132 63.200 -0.069 0.000 1.019 17 S HN 0.373 nan 8.310 nan 0.000 0.480 18 L N 3.551 124.700 121.223 -0.124 0.000 2.265 18 L HA 0.695 5.036 4.340 0.000 0.000 0.288 18 L C -0.206 176.538 176.870 -0.209 0.000 1.058 18 L CA 0.362 55.091 54.840 -0.184 0.000 0.809 18 L CB 1.122 43.035 42.059 -0.245 0.000 1.179 18 L HN 0.549 nan 8.230 nan 0.000 0.429 19 S N 6.028 121.608 115.700 -0.200 0.000 2.756 19 S HA 0.688 5.158 4.470 0.000 0.000 0.303 19 S C -0.710 173.780 174.600 -0.183 0.000 1.135 19 S CA -0.659 57.431 58.200 -0.183 0.000 1.066 19 S CB 0.191 63.318 63.200 -0.123 0.000 1.008 19 S HN 0.683 nan 8.310 nan 0.000 0.482 20 L N 2.838 123.903 121.223 -0.263 0.000 2.299 20 L HA 0.747 5.087 4.340 0.000 0.000 0.268 20 L C -0.124 176.771 176.870 0.042 0.000 1.012 20 L CA -0.842 53.881 54.840 -0.194 0.000 0.816 20 L CB 2.262 44.099 42.059 -0.370 0.000 1.355 20 L HN 0.484 nan 8.230 nan 0.000 0.457 21 T N -0.148 114.513 114.554 0.178 0.000 2.991 21 T HA 0.240 4.590 4.350 0.000 0.000 0.303 21 T C -1.319 173.467 174.700 0.144 0.000 1.015 21 T CA -0.333 61.915 62.100 0.247 0.000 1.007 21 T CB 1.541 70.576 68.868 0.278 0.000 1.034 21 T HN 0.551 nan 8.240 nan 0.000 0.446 22 c N 3.070 121.577 118.600 -0.156 0.000 2.358 22 c HA 0.794 5.364 4.570 0.000 0.000 0.342 22 c C 0.198 174.084 174.090 -0.339 0.000 1.234 22 c CA -0.032 56.055 56.329 -0.404 0.000 1.969 22 c CB 0.182 42.002 42.510 -1.151 0.000 2.346 22 c HN 0.934 nan 8.230 nan 0.000 0.525 23 T N 4.828 119.288 114.554 -0.156 0.000 2.864 23 T HA 0.386 4.736 4.350 0.000 0.000 0.310 23 T C -0.488 174.195 174.700 -0.028 0.000 1.040 23 T CA -0.256 61.794 62.100 -0.082 0.000 0.977 23 T CB 0.935 69.790 68.868 -0.022 0.000 0.976 23 T HN 0.535 nan 8.240 nan 0.000 0.459 24 V N 4.425 124.325 119.914 -0.022 0.000 2.465 24 V HA 0.707 4.827 4.120 0.000 0.000 0.279 24 V C 0.730 176.844 176.094 0.034 0.000 1.045 24 V CA -0.555 61.770 62.300 0.042 0.000 0.938 24 V CB 1.264 33.092 31.823 0.008 0.000 0.986 24 V HN 1.044 nan 8.190 nan 0.000 0.467 25 T N 0.406 114.997 114.554 0.062 0.000 2.909 25 T HA 0.662 5.012 4.350 0.000 0.000 0.299 25 T C 0.538 175.279 174.700 0.069 0.000 1.073 25 T CA 0.102 62.232 62.100 0.049 0.000 0.999 25 T CB 1.770 70.657 68.868 0.031 0.000 1.098 25 T HN 1.840 nan 8.240 nan 0.000 0.477 26 G N 0.378 109.215 108.800 0.062 0.000 2.143 26 G HA2 -0.171 3.789 3.960 0.000 0.000 0.248 26 G HA3 -0.171 3.789 3.960 0.000 0.000 0.248 26 G C -0.276 174.725 174.900 0.169 0.000 0.991 26 G CA 0.509 45.652 45.100 0.072 0.000 0.689 26 G HN 1.364 nan 8.290 nan 0.000 0.522 27 Y N -0.828 119.485 120.300 0.021 0.000 2.583 27 Y HA 0.508 5.058 4.550 0.000 0.000 0.330 27 Y C -0.547 175.376 175.900 0.039 0.000 1.185 27 Y CA -0.216 57.927 58.100 0.072 0.000 1.107 27 Y CB 1.225 39.799 38.460 0.191 0.000 1.344 27 Y HN 0.388 nan 8.280 nan 0.000 0.463 28 S N 4.866 120.400 115.700 -0.277 0.000 2.438 28 S HA 0.317 4.787 4.470 0.000 0.000 0.293 28 S C 1.054 175.668 174.600 0.024 0.000 1.141 28 S CA -0.558 57.552 58.200 -0.151 0.000 1.080 28 S CB 0.027 63.085 63.200 -0.237 0.000 0.978 28 S HN 0.641 nan 8.310 nan 0.000 0.479 29 I N 3.229 123.679 120.570 -0.200 0.000 3.083 29 I HA 0.006 4.176 4.170 0.000 0.000 0.273 29 I C 1.562 177.625 176.117 -0.089 0.000 1.297 29 I CA 1.187 62.181 61.300 -0.510 0.000 1.452 29 I CB -0.748 36.521 38.000 -1.219 0.000 1.078 29 I HN 0.648 nan 8.210 nan 0.000 0.484 30 T N -2.685 111.863 114.554 -0.011 0.000 3.039 30 T HA -0.003 4.347 4.350 0.000 0.000 0.250 30 T C 1.958 176.731 174.700 0.123 0.000 1.052 30 T CA 0.781 62.924 62.100 0.072 0.000 1.125 30 T CB -0.190 68.684 68.868 0.010 0.000 0.908 30 T HN 0.405 nan 8.240 nan 0.000 0.473 31 S N 1.214 116.926 115.700 0.019 0.000 2.369 31 S HA -0.109 4.361 4.470 0.000 0.000 0.225 31 S C 0.630 175.162 174.600 -0.113 0.000 1.043 31 S CA 1.524 59.674 58.200 -0.083 0.000 1.074 31 S CB -0.463 62.578 63.200 -0.265 0.000 0.962 31 S HN 0.653 nan 8.310 nan 0.000 0.433 32 D N -2.390 118.066 120.400 0.094 0.000 2.768 32 D HA 0.479 5.119 4.640 0.000 0.000 0.327 32 D C -0.880 175.472 176.300 0.086 0.000 1.302 32 D CA -0.222 53.609 54.000 -0.281 0.000 0.897 32 D CB 0.814 41.085 40.800 -0.882 0.000 1.420 32 D HN 0.101 nan 8.370 nan 0.000 0.494 33 F N -0.970 118.974 119.950 -0.011 0.000 2.182 33 F HA -0.011 4.516 4.527 0.000 0.000 0.318 33 F C 0.177 175.744 175.800 -0.387 0.000 0.197 33 F CA -0.317 57.474 58.000 -0.349 0.000 0.911 33 F CB -1.335 37.177 39.000 -0.814 0.000 4.132 33 F HN 0.332 nan 8.300 nan 0.000 0.140 34 A N -0.358 122.132 122.820 -0.550 0.000 2.350 34 A HA 0.786 5.106 4.320 0.000 0.000 0.324 34 A C -1.786 175.281 177.584 -0.862 0.000 1.118 34 A CA -0.609 50.996 52.037 -0.720 0.000 0.783 34 A CB 0.924 19.295 19.000 -1.048 0.000 1.236 34 A HN 0.620 nan 8.150 nan 0.000 0.457 35 W N 2.003 123.034 121.300 -0.447 0.000 2.538 35 W HA 0.519 5.180 4.660 0.000 0.000 0.322 35 W C -0.152 176.087 176.519 -0.467 0.000 1.028 35 W CA -0.284 56.672 57.345 -0.648 0.000 1.228 35 W CB 1.535 30.205 29.460 -1.317 0.000 1.356 35 W HN 0.691 nan 8.180 nan 0.000 0.452 36 N N 1.064 119.755 118.700 -0.016 0.000 2.469 36 N HA 0.460 5.200 4.740 0.000 0.000 0.286 36 N C -1.688 173.834 175.510 0.021 0.000 1.275 36 N CA -0.873 52.305 53.050 0.214 0.000 0.790 36 N CB 2.061 40.816 38.487 0.446 0.000 1.446 36 N HN 0.357 nan 8.380 nan 0.000 0.501 37 W N 1.133 122.606 121.300 0.288 0.000 2.538 37 W HA 0.582 5.243 4.660 0.000 0.000 0.322 37 W C -0.581 175.974 176.519 0.060 0.000 1.028 37 W CA -0.474 56.986 57.345 0.193 0.000 1.228 37 W CB 1.087 30.654 29.460 0.179 0.000 1.356 37 W HN 0.150 nan 8.180 nan 0.000 0.452 38 I N 4.753 125.522 120.570 0.331 0.000 2.466 38 I HA 0.464 4.635 4.170 0.000 0.000 0.289 38 I C -0.073 176.099 176.117 0.091 0.000 1.026 38 I CA -1.303 60.113 61.300 0.194 0.000 1.078 38 I CB 1.559 39.679 38.000 0.199 0.000 1.249 38 I HN 0.375 nan 8.210 nan 0.000 0.429 39 R N 5.016 125.398 120.500 -0.195 0.000 2.604 39 R HA 0.610 4.950 4.340 0.000 0.000 0.287 39 R C -0.924 175.092 176.300 -0.473 0.000 0.970 39 R CA -0.856 54.897 56.100 -0.579 0.000 0.946 39 R CB 1.956 31.532 30.300 -1.207 0.000 1.127 39 R HN 0.622 nan 8.270 nan 0.000 0.473 40 Q N 3.050 122.622 119.800 -0.380 0.000 2.327 40 Q HA 0.293 4.633 4.340 0.000 0.000 0.270 40 Q C -1.551 174.292 176.000 -0.262 0.000 1.022 40 Q CA -0.718 54.955 55.803 -0.218 0.000 0.773 40 Q CB 1.015 29.812 28.738 0.099 0.000 1.251 40 Q HN 0.560 nan 8.270 nan 0.000 0.457 41 F N 4.454 124.422 119.950 0.030 0.000 2.380 41 F HA 0.385 4.912 4.527 0.000 0.000 0.325 41 F C -1.648 174.182 175.800 0.050 0.000 1.136 41 F CA -2.132 55.890 58.000 0.036 0.000 1.171 41 F CB 0.113 39.133 39.000 0.033 0.000 1.230 41 F HN 0.480 nan 8.300 nan 0.000 0.554 42 P HA 0.096 nan 4.420 nan 0.000 0.266 42 P C 0.543 177.937 177.300 0.156 0.000 1.195 42 P CA 0.683 63.882 63.100 0.165 0.000 0.768 42 P CB 0.629 32.421 31.700 0.153 0.000 0.838 43 G N 2.969 111.838 108.800 0.115 0.000 2.141 43 G HA2 -0.283 3.677 3.960 0.000 0.000 0.242 43 G HA3 -0.283 3.677 3.960 0.000 0.000 0.242 43 G C 0.544 175.506 174.900 0.103 0.000 0.982 43 G CA 0.104 45.262 45.100 0.097 0.000 0.662 43 G HN 0.524 nan 8.290 nan 0.000 0.527 44 N N -1.137 117.628 118.700 0.109 0.000 2.713 44 N HA -0.179 4.561 4.740 0.000 0.000 0.251 44 N C 0.584 176.151 175.510 0.094 0.000 1.117 44 N CA 2.006 55.106 53.050 0.083 0.000 0.770 44 N CB -0.748 37.767 38.487 0.045 0.000 1.137 44 N HN 0.987 nan 8.380 nan 0.000 0.566 45 K N 0.490 120.988 120.400 0.164 0.000 2.382 45 K HA 0.252 4.572 4.320 0.000 0.000 0.275 45 K C -0.042 176.661 176.600 0.171 0.000 1.009 45 K CA 0.132 56.542 56.287 0.206 0.000 0.970 45 K CB 0.376 33.064 32.500 0.315 0.000 0.934 45 K HN 0.117 nan 8.250 nan 0.000 0.479 46 L N 3.695 124.992 121.223 0.124 0.000 2.325 46 L HA 0.309 4.649 4.340 0.000 0.000 0.281 46 L C -0.364 176.572 176.870 0.109 0.000 1.004 46 L CA -0.347 54.527 54.840 0.056 0.000 0.823 46 L CB 1.670 43.750 42.059 0.035 0.000 1.236 46 L HN 0.676 nan 8.230 nan 0.000 0.415 47 E N 2.818 123.041 120.200 0.038 0.000 2.151 47 E HA 0.138 4.488 4.350 0.000 0.000 0.275 47 E C -1.414 175.270 176.600 0.140 0.000 0.936 47 E CA -0.842 55.640 56.400 0.136 0.000 0.777 47 E CB 1.231 31.055 29.700 0.207 0.000 1.108 47 E HN 0.473 nan 8.360 nan 0.000 0.401 48 W N 6.295 127.629 121.300 0.057 0.000 2.238 48 W HA 0.120 4.781 4.660 0.000 0.000 0.321 48 W C 0.151 176.744 176.519 0.123 0.000 1.293 48 W CA -0.009 57.385 57.345 0.082 0.000 1.204 48 W CB 0.719 30.233 29.460 0.090 0.000 1.167 48 W HN 0.683 nan 8.180 nan 0.000 0.553 49 M N 4.466 123.661 119.600 -0.674 0.000 2.653 49 M HA 0.335 4.815 4.480 0.000 0.000 0.259 49 M C 0.908 176.680 176.300 -0.879 0.000 1.244 49 M CA 0.952 55.943 55.300 -0.515 0.000 1.163 49 M CB 0.327 32.843 32.600 -0.141 0.000 1.309 49 M HN 0.634 nan 8.290 nan 0.000 0.509 50 G N 0.276 108.153 108.800 -1.537 0.000 2.356 50 G HA2 0.284 4.244 3.960 0.000 0.000 0.288 50 G HA3 0.284 4.244 3.960 0.000 0.000 0.288 50 G C -2.237 172.651 174.900 -0.020 0.000 1.302 50 G CA -0.515 44.002 45.100 -0.972 0.000 0.887 50 G HN 0.279 nan 8.290 nan 0.000 0.521 51 Y N -1.935 118.456 120.300 0.151 0.000 2.779 51 Y HA 0.837 5.387 4.550 0.000 0.000 0.340 51 Y C -1.840 174.112 175.900 0.086 0.000 1.252 51 Y CA -2.045 56.181 58.100 0.210 0.000 1.072 51 Y CB 0.877 39.509 38.460 0.287 0.000 1.343 51 Y HN 1.142 nan 8.280 nan 0.000 0.450 52 I N 2.860 123.721 120.570 0.486 0.000 2.512 52 I HA 0.525 4.695 4.170 0.000 0.000 0.287 52 I C -0.102 176.105 176.117 0.150 0.000 1.069 52 I CA -0.523 60.954 61.300 0.295 0.000 1.056 52 I CB 1.718 39.814 38.000 0.161 0.000 1.229 52 I HN 0.994 nan 8.210 nan 0.000 0.429 53 S N 5.594 121.323 115.700 0.047 0.000 2.606 53 S HA 0.034 4.504 4.470 0.000 0.000 0.257 53 S C 1.301 175.880 174.600 -0.035 0.000 1.327 53 S CA 0.385 58.500 58.200 -0.142 0.000 0.984 53 S CB 0.418 63.391 63.200 -0.380 0.000 0.941 53 S HN 0.689 nan 8.310 nan 0.000 0.576 54 Y N 0.186 120.569 120.300 0.139 0.000 2.193 54 Y HA -0.032 4.518 4.550 0.000 0.000 0.285 54 Y C 1.957 177.879 175.900 0.036 0.000 1.166 54 Y CA 1.031 59.203 58.100 0.120 0.000 1.181 54 Y CB -1.431 37.090 38.460 0.101 0.000 0.976 54 Y HN 0.616 nan 8.280 nan 0.000 0.520 55 S N -0.165 115.199 115.700 -0.560 0.000 2.677 55 S HA 0.457 4.928 4.470 0.000 0.000 0.246 55 S C 1.384 175.884 174.600 -0.167 0.000 1.005 55 S CA -0.157 57.866 58.200 -0.295 0.000 1.062 55 S CB -0.552 62.402 63.200 -0.410 0.000 0.778 55 S HN 1.078 nan 8.310 nan 0.000 0.461 56 G N 1.192 109.930 108.800 -0.103 0.000 2.203 56 G HA2 -0.285 3.675 3.960 0.000 0.000 0.263 56 G HA3 -0.285 3.675 3.960 0.000 0.000 0.263 56 G C -0.267 174.623 174.900 -0.017 0.000 1.012 56 G CA 0.015 45.098 45.100 -0.029 0.000 0.749 56 G HN 0.617 nan 8.290 nan 0.000 0.512 57 N N 1.119 119.790 118.700 -0.048 0.000 2.439 57 N HA 0.530 5.270 4.740 0.000 0.000 0.249 57 N C 0.314 175.871 175.510 0.079 0.000 1.003 57 N CA 0.427 53.472 53.050 -0.007 0.000 0.942 57 N CB 1.076 39.533 38.487 -0.049 0.000 1.115 57 N HN 0.391 nan 8.380 nan 0.000 0.505 58 T N 0.094 114.646 114.554 -0.003 0.000 2.882 58 T HA 0.591 4.941 4.350 0.000 0.000 0.287 58 T C 0.108 174.590 174.700 -0.362 0.000 0.992 58 T CA -0.773 61.231 62.100 -0.161 0.000 1.076 58 T CB 1.299 69.965 68.868 -0.337 0.000 0.961 58 T HN 0.289 nan 8.240 nan 0.000 0.490 59 R N 1.348 121.477 120.500 -0.618 0.000 2.575 59 R HA 0.538 4.878 4.340 0.000 0.000 0.293 59 R C -1.436 174.478 176.300 -0.643 0.000 0.983 59 R CA -0.709 55.038 56.100 -0.587 0.000 0.887 59 R CB 1.626 31.607 30.300 -0.531 0.000 1.184 59 R HN 0.637 nan 8.270 nan 0.000 0.445 60 Y N 0.251 120.494 120.300 -0.094 0.000 2.528 60 Y HA 0.321 4.872 4.550 0.000 0.000 0.335 60 Y C 0.484 176.302 175.900 -0.136 0.000 1.093 60 Y CA -1.348 56.617 58.100 -0.225 0.000 1.134 60 Y CB 1.032 39.418 38.460 -0.124 0.000 1.253 60 Y HN 0.400 nan 8.280 nan 0.000 0.478 61 N N 4.063 122.692 118.700 -0.118 0.000 2.452 61 N HA 0.087 4.827 4.740 0.000 0.000 0.266 61 N C -1.798 173.774 175.510 0.104 0.000 1.175 61 N CA -1.664 51.445 53.050 0.098 0.000 0.945 61 N CB 1.065 39.586 38.487 0.056 0.000 1.063 61 N HN 0.343 nan 8.380 nan 0.000 0.472 62 P HA -0.134 nan 4.420 nan 0.000 0.221 62 P C 0.943 178.282 177.300 0.064 0.000 1.145 62 P CA 0.982 64.140 63.100 0.097 0.000 0.795 62 P CB 0.082 31.841 31.700 0.098 0.000 0.775 63 S N -1.221 114.521 115.700 0.071 0.000 2.547 63 S HA -0.021 4.449 4.470 0.000 0.000 0.235 63 S C 1.747 176.367 174.600 0.033 0.000 0.980 63 S CA 0.602 58.834 58.200 0.055 0.000 0.941 63 S CB -1.079 62.164 63.200 0.072 0.000 0.763 63 S HN 0.143 nan 8.310 nan 0.000 0.532 64 L N -1.344 119.886 121.223 0.013 0.000 2.547 64 L HA 0.330 4.670 4.340 0.000 0.000 0.218 64 L C 2.111 178.937 176.870 -0.073 0.000 1.048 64 L CA 0.048 54.868 54.840 -0.033 0.000 0.859 64 L CB -0.646 41.375 42.059 -0.063 0.000 1.128 64 L HN 0.136 nan 8.230 nan 0.000 0.483 65 K N 1.719 122.086 120.400 -0.054 0.000 2.523 65 K HA -0.389 3.931 4.320 0.000 0.000 0.197 65 K C 2.114 178.650 176.600 -0.107 0.000 0.788 65 K CA 2.950 59.205 56.287 -0.053 0.000 1.012 65 K CB -1.200 31.316 32.500 0.026 0.000 1.260 65 K HN 0.475 nan 8.250 nan 0.000 0.583 66 S N -0.125 115.537 115.700 -0.063 0.000 2.383 66 S HA -0.226 4.244 4.470 0.000 0.000 0.229 66 S C 1.629 176.174 174.600 -0.093 0.000 1.030 66 S CA 1.633 59.797 58.200 -0.060 0.000 1.002 66 S CB -0.457 62.724 63.200 -0.033 0.000 0.829 66 S HN 0.557 nan 8.310 nan 0.000 0.467 67 R N -0.101 120.330 120.500 -0.116 0.000 2.437 67 R HA 0.530 4.870 4.340 0.000 0.000 0.257 67 R C 0.486 176.682 176.300 -0.173 0.000 0.927 67 R CA -0.225 55.806 56.100 -0.115 0.000 1.078 67 R CB -0.168 30.088 30.300 -0.074 0.000 1.161 67 R HN 0.454 nan 8.270 nan 0.000 0.529 68 I N 0.809 121.204 120.570 -0.292 0.000 2.488 68 I HA 0.267 4.437 4.170 0.000 0.000 0.299 68 I C -0.846 174.939 176.117 -0.552 0.000 0.984 68 I CA -0.416 60.631 61.300 -0.421 0.000 1.250 68 I CB 1.835 39.529 38.000 -0.510 0.000 1.389 68 I HN -0.014 nan 8.210 nan 0.000 0.488 69 S N 7.249 122.760 115.700 -0.315 0.000 2.614 69 S HA 0.505 4.975 4.470 0.000 0.000 0.259 69 S C -0.996 173.697 174.600 0.156 0.000 1.118 69 S CA -0.509 57.651 58.200 -0.068 0.000 1.065 69 S CB 0.551 63.733 63.200 -0.029 0.000 1.121 69 S HN 0.467 nan 8.310 nan 0.000 0.458 70 I N 4.797 125.623 120.570 0.428 0.000 2.355 70 I HA 0.431 4.601 4.170 0.000 0.000 0.288 70 I C 0.521 176.889 176.117 0.417 0.000 0.999 70 I CA -0.224 61.365 61.300 0.481 0.000 1.163 70 I CB 1.869 40.250 38.000 0.635 0.000 1.316 70 I HN 0.642 nan 8.210 nan 0.000 0.454 71 T N 3.506 118.316 114.554 0.428 0.000 2.773 71 T HA 0.792 5.142 4.350 0.000 0.000 0.278 71 T C -0.418 174.540 174.700 0.430 0.000 1.011 71 T CA -0.978 61.352 62.100 0.384 0.000 1.014 71 T CB 2.320 71.393 68.868 0.343 0.000 1.293 71 T HN 0.709 nan 8.240 nan 0.000 0.554 72 R N -0.406 120.305 120.500 0.352 0.000 2.781 72 R HA 0.648 4.988 4.340 0.000 0.000 0.269 72 R C -2.079 174.408 176.300 0.311 0.000 1.025 72 R CA -0.849 55.370 56.100 0.198 0.000 0.914 72 R CB 1.702 32.039 30.300 0.062 0.000 1.236 72 R HN 0.687 nan 8.270 nan 0.000 0.465 73 D N 0.652 121.170 120.400 0.198 0.000 2.575 73 D HA 0.187 4.827 4.640 0.000 0.000 0.250 73 D C 0.020 176.360 176.300 0.066 0.000 1.279 73 D CA -0.413 53.712 54.000 0.208 0.000 0.925 73 D CB 2.397 43.417 40.800 0.366 0.000 1.261 73 D HN 0.578 nan 8.370 nan 0.000 0.567 74 T N 1.579 116.159 114.554 0.042 0.000 2.580 74 T HA -0.202 4.148 4.350 0.000 0.000 0.265 74 T C 1.891 176.592 174.700 0.002 0.000 1.063 74 T CA 2.068 64.169 62.100 0.001 0.000 1.170 74 T CB -0.224 68.647 68.868 0.006 0.000 0.863 74 T HN 0.518 nan 8.240 nan 0.000 0.418 75 S N 0.960 116.673 115.700 0.021 0.000 2.369 75 S HA -0.193 4.277 4.470 0.000 0.000 0.225 75 S C 2.264 176.874 174.600 0.017 0.000 1.043 75 S CA 2.304 60.514 58.200 0.017 0.000 1.074 75 S CB -0.682 62.534 63.200 0.027 0.000 0.962 75 S HN 0.460 nan 8.310 nan 0.000 0.433 76 S N 1.288 117.011 115.700 0.039 0.000 2.436 76 S HA 0.092 4.562 4.470 0.000 0.000 0.228 76 S C 0.750 175.355 174.600 0.009 0.000 1.014 76 S CA 0.766 58.990 58.200 0.039 0.000 0.950 76 S CB -0.641 62.611 63.200 0.086 0.000 0.784 76 S HN 0.860 nan 8.310 nan 0.000 0.504 77 N N 1.415 120.108 118.700 -0.013 0.000 2.765 77 N HA -0.163 4.577 4.740 0.000 0.000 0.254 77 N C -1.009 174.441 175.510 -0.100 0.000 1.094 77 N CA 0.406 53.414 53.050 -0.071 0.000 0.680 77 N CB -1.282 37.165 38.487 -0.068 0.000 0.902 77 N HN 0.471 nan 8.380 nan 0.000 0.557 78 Q N 0.608 120.328 119.800 -0.134 0.000 2.379 78 Q HA 0.601 4.941 4.340 0.000 0.000 0.278 78 Q C -0.829 174.863 176.000 -0.513 0.000 1.068 78 Q CA -0.914 54.711 55.803 -0.297 0.000 0.816 78 Q CB 1.418 29.983 28.738 -0.288 0.000 1.387 78 Q HN 0.302 nan 8.270 nan 0.000 0.413 79 F N -0.887 118.646 119.950 -0.694 0.000 2.575 79 F HA 0.862 5.389 4.527 0.000 0.000 0.330 79 F C -1.129 174.274 175.800 -0.661 0.000 1.056 79 F CA -1.437 56.161 58.000 -0.669 0.000 0.964 79 F CB 0.885 39.778 39.000 -0.177 0.000 1.258 79 F HN 0.312 nan 8.300 nan 0.000 0.484 80 F N 1.896 122.125 119.950 0.465 0.000 2.547 80 F HA 0.551 5.078 4.527 0.000 0.000 0.316 80 F C -0.853 175.081 175.800 0.224 0.000 1.121 80 F CA -1.007 57.163 58.000 0.285 0.000 0.911 80 F CB 1.857 40.932 39.000 0.125 0.000 1.179 80 F HN 0.575 nan 8.300 nan 0.000 0.443 81 L N 3.692 124.860 121.223 -0.090 0.000 2.276 81 L HA 0.525 4.865 4.340 0.000 0.000 0.286 81 L C -0.453 176.249 176.870 -0.280 0.000 1.061 81 L CA -0.024 54.483 54.840 -0.554 0.000 0.807 81 L CB 1.214 42.305 42.059 -1.614 0.000 1.177 81 L HN 0.794 nan 8.230 nan 0.000 0.429 82 Q N 4.738 124.442 119.800 -0.159 0.000 2.340 82 Q HA 0.621 4.961 4.340 0.000 0.000 0.268 82 Q C -2.018 173.889 176.000 -0.154 0.000 1.031 82 Q CA -0.804 54.915 55.803 -0.139 0.000 0.804 82 Q CB 1.918 30.612 28.738 -0.072 0.000 1.286 82 Q HN 0.749 nan 8.270 nan 0.000 0.448 83 L N 4.303 125.436 121.223 -0.151 0.000 2.446 83 L HA 0.533 4.873 4.340 0.000 0.000 0.268 83 L C -1.606 175.209 176.870 -0.092 0.000 0.975 83 L CA -0.343 54.425 54.840 -0.120 0.000 0.848 83 L CB 1.609 43.608 42.059 -0.099 0.000 1.225 83 L HN 0.697 nan 8.230 nan 0.000 0.410 84 N N 1.856 120.508 118.700 -0.080 0.000 2.434 84 N HA 0.359 5.099 4.740 0.000 0.000 0.266 84 N C 0.350 175.834 175.510 -0.042 0.000 1.223 84 N CA -0.170 52.843 53.050 -0.060 0.000 0.972 84 N CB 1.184 39.637 38.487 -0.057 0.000 1.207 84 N HN 0.556 nan 8.380 nan 0.000 0.525 85 S N -1.572 114.108 115.700 -0.033 0.000 3.521 85 S HA -0.133 4.338 4.470 0.000 0.000 0.362 85 S C 0.482 175.076 174.600 -0.010 0.000 1.044 85 S CA 0.580 58.768 58.200 -0.020 0.000 1.091 85 S CB -2.086 61.103 63.200 -0.018 0.000 0.908 85 S HN 0.573 nan 8.310 nan 0.000 0.473 86 V N -0.092 119.816 119.914 -0.011 0.000 2.975 86 V HA 0.427 4.547 4.120 0.000 0.000 0.300 86 V C 0.804 176.908 176.094 0.018 0.000 1.186 86 V CA 0.463 62.768 62.300 0.007 0.000 1.311 86 V CB 0.479 32.300 31.823 -0.003 0.000 0.917 86 V HN 0.731 nan 8.190 nan 0.000 0.512 87 T N 0.533 115.109 114.554 0.037 0.000 2.926 87 T HA 0.636 4.986 4.350 0.000 0.000 0.289 87 T C -1.674 173.060 174.700 0.056 0.000 1.054 87 T CA -1.661 60.460 62.100 0.036 0.000 1.015 87 T CB 1.962 70.847 68.868 0.028 0.000 1.167 87 T HN 0.469 nan 8.240 nan 0.000 0.526 88 P HA -0.186 nan 4.420 nan 0.000 0.219 88 P C 1.206 178.559 177.300 0.087 0.000 1.158 88 P CA 1.408 64.551 63.100 0.071 0.000 0.895 88 P CB 0.061 31.792 31.700 0.052 0.000 0.792 89 E N -0.546 119.691 120.200 0.061 0.000 2.455 89 E HA -0.151 4.199 4.350 0.000 0.000 0.202 89 E C 0.904 177.582 176.600 0.130 0.000 1.045 89 E CA 0.808 57.236 56.400 0.047 0.000 0.872 89 E CB -0.846 28.849 29.700 -0.008 0.000 0.792 89 E HN 0.230 nan 8.360 nan 0.000 0.542 90 D N -0.599 119.909 120.400 0.180 0.000 2.342 90 D HA 0.010 4.650 4.640 0.000 0.000 0.221 90 D C -0.345 176.167 176.300 0.353 0.000 1.101 90 D CA 0.204 54.381 54.000 0.295 0.000 0.837 90 D CB 0.315 41.242 40.800 0.211 0.000 0.938 90 D HN -0.024 nan 8.370 nan 0.000 0.508 91 T N 1.644 116.374 114.554 0.292 0.000 2.840 91 T HA 0.410 4.760 4.350 0.000 0.000 0.276 91 T C 0.232 175.134 174.700 0.337 0.000 0.912 91 T CA -0.056 62.208 62.100 0.275 0.000 1.116 91 T CB 0.461 69.449 68.868 0.200 0.000 0.895 91 T HN 0.080 nan 8.240 nan 0.000 0.570 92 A N 3.224 126.260 122.820 0.360 0.000 2.524 92 A HA 0.818 5.138 4.320 0.000 0.000 0.289 92 A C -0.107 177.572 177.584 0.159 0.000 1.248 92 A CA -0.937 51.171 52.037 0.118 0.000 0.712 92 A CB 1.136 19.893 19.000 -0.405 0.000 1.312 92 A HN 0.463 nan 8.150 nan 0.000 0.441 93 T N 1.391 115.923 114.554 -0.037 0.000 2.733 93 T HA 0.497 4.847 4.350 0.000 0.000 0.294 93 T C -1.287 173.285 174.700 -0.213 0.000 0.956 93 T CA 0.423 62.485 62.100 -0.063 0.000 0.987 93 T CB -0.302 68.488 68.868 -0.131 0.000 0.920 93 T HN 0.302 nan 8.240 nan 0.000 0.470 94 Y N 2.595 122.753 120.300 -0.237 0.000 2.327 94 Y HA 0.408 4.958 4.550 0.000 0.000 0.336 94 Y C -0.097 175.730 175.900 -0.122 0.000 1.035 94 Y CA -1.067 56.984 58.100 -0.080 0.000 1.165 94 Y CB 0.480 38.939 38.460 -0.001 0.000 1.181 94 Y HN 0.575 nan 8.280 nan 0.000 0.494 95 Y N 1.920 122.414 120.300 0.323 0.000 2.377 95 Y HA 0.519 5.069 4.550 0.000 0.000 0.339 95 Y C 0.122 176.143 175.900 0.202 0.000 1.011 95 Y CA -1.200 57.079 58.100 0.299 0.000 1.093 95 Y CB 1.275 39.964 38.460 0.382 0.000 1.201 95 Y HN 0.667 nan 8.280 nan 0.000 0.455 96 c N 0.924 119.595 118.600 0.117 0.000 2.366 96 c HA 1.027 5.597 4.570 0.000 0.000 0.345 96 c C 0.046 174.043 174.090 -0.155 0.000 1.209 96 c CA -0.691 55.472 56.329 -0.277 0.000 2.050 96 c CB 0.258 42.305 42.510 -0.771 0.000 2.359 96 c HN 1.016 nan 8.230 nan 0.000 0.527 97 A N 1.573 124.250 122.820 -0.238 0.000 2.602 97 A HA 0.938 5.258 4.320 0.000 0.000 0.290 97 A C -0.262 177.150 177.584 -0.287 0.000 1.114 97 A CA 0.014 51.766 52.037 -0.474 0.000 0.683 97 A CB 0.970 19.260 19.000 -1.184 0.000 1.281 97 A HN 1.649 nan 8.150 nan 0.000 0.416 98 T N -1.119 113.185 114.554 -0.417 0.000 2.895 98 T HA 0.821 5.171 4.350 0.000 0.000 0.283 98 T C 0.000 174.288 174.700 -0.687 0.000 1.014 98 T CA 0.151 61.843 62.100 -0.679 0.000 1.037 98 T CB 1.511 69.856 68.868 -0.871 0.000 1.006 98 T HN 2.019 nan 8.240 nan 0.000 0.468 99 A N 1.138 123.485 122.820 -0.787 0.000 2.346 99 A HA 1.008 5.328 4.320 0.000 0.000 0.313 99 A C 0.621 177.775 177.584 -0.717 0.000 1.140 99 A CA -0.469 51.039 52.037 -0.882 0.000 0.826 99 A CB 0.581 19.186 19.000 -0.657 0.000 1.332 99 A HN 2.454 nan 8.150 nan 0.000 0.457 100 G N 0.250 108.667 108.800 -0.639 0.000 3.295 100 G HA2 0.131 4.091 3.960 0.000 0.000 0.686 100 G HA3 0.131 4.091 3.960 0.000 0.000 0.686 100 G C 0.126 174.782 174.900 -0.405 0.000 0.958 100 G CA -0.055 44.816 45.100 -0.381 0.000 0.787 100 G HN 1.729 nan 8.290 nan 0.000 0.523 101 R N -0.353 119.969 120.500 -0.297 0.000 3.774 101 R HA -0.144 4.196 4.340 0.000 0.000 0.320 101 R C 1.688 177.786 176.300 -0.337 0.000 1.175 101 R CA 2.280 58.217 56.100 -0.271 0.000 0.849 101 R CB -1.717 28.435 30.300 -0.247 0.000 1.365 101 R HN 3.007 nan 8.270 nan 0.000 0.502 102 G N -0.384 108.174 108.800 -0.403 0.000 2.488 102 G HA2 -0.302 3.659 3.960 0.000 0.000 0.237 102 G HA3 -0.302 3.659 3.960 0.000 0.000 0.237 102 G C -0.384 174.095 174.900 -0.703 0.000 1.209 102 G CA 0.012 44.875 45.100 -0.395 0.000 0.929 102 G HN 0.141 nan 8.290 nan 0.000 0.578 103 F N 2.692 122.523 119.950 -0.198 0.000 2.542 103 F HA 0.398 4.925 4.527 0.000 0.000 0.323 103 F C -0.852 174.835 175.800 -0.188 0.000 1.411 103 F CA -0.773 57.098 58.000 -0.216 0.000 1.124 103 F CB 1.728 40.745 39.000 0.029 0.000 1.331 103 F HN 0.259 nan 8.300 nan 0.000 0.560 104 P HA -0.169 nan 4.420 nan 0.000 0.213 104 P C -0.237 176.771 177.300 -0.487 0.000 1.170 104 P CA 1.672 64.385 63.100 -0.645 0.000 0.898 104 P CB 0.098 30.987 31.700 -1.351 0.000 0.787 105 Y N -2.194 118.055 120.300 -0.085 0.000 2.387 105 Y HA 0.501 5.052 4.550 0.000 0.000 0.336 105 Y C 0.175 176.057 175.900 -0.029 0.000 1.067 105 Y CA -0.890 57.216 58.100 0.010 0.000 1.114 105 Y CB 0.658 39.070 38.460 -0.080 0.000 1.208 105 Y HN -0.046 nan 8.280 nan 0.000 0.458 106 W N 0.178 121.560 121.300 0.135 0.000 2.962 106 W HA 0.690 5.350 4.660 0.000 0.000 0.341 106 W C 0.214 176.817 176.519 0.140 0.000 1.155 106 W CA -1.161 56.245 57.345 0.102 0.000 1.165 106 W CB 1.803 31.272 29.460 0.016 0.000 1.435 106 W HN 0.744 nan 8.180 nan 0.000 0.546 107 G N 0.888 109.926 108.800 0.397 0.000 2.580 107 G HA2 0.274 4.234 3.960 0.000 0.000 0.278 107 G HA3 0.274 4.234 3.960 0.000 0.000 0.278 107 G C 0.485 175.622 174.900 0.395 0.000 1.212 107 G CA -0.395 44.890 45.100 0.309 0.000 0.939 107 G HN 0.496 nan 8.290 nan 0.000 0.513 108 Q N -0.120 119.838 119.800 0.263 0.000 2.482 108 Q HA 0.231 4.571 4.340 0.000 0.000 0.209 108 Q C 0.856 176.993 176.000 0.230 0.000 0.961 108 Q CA 0.844 56.786 55.803 0.233 0.000 0.945 108 Q CB -0.393 28.423 28.738 0.130 0.000 1.012 108 Q HN 1.744 nan 8.270 nan 0.000 0.515 109 G N 0.098 108.997 108.800 0.165 0.000 2.712 109 G HA2 -0.162 3.798 3.960 0.000 0.000 0.686 109 G HA3 -0.162 3.798 3.960 0.000 0.000 0.686 109 G C -1.084 173.727 174.900 -0.149 0.000 1.321 109 G CA -0.147 44.774 45.100 -0.298 0.000 0.813 109 G HN 0.348 nan 8.290 nan 0.000 0.599 110 T N 0.490 114.935 114.554 -0.182 0.000 3.071 110 T HA 0.492 4.842 4.350 0.000 0.000 0.311 110 T C -0.541 174.130 174.700 -0.047 0.000 1.042 110 T CA -0.444 61.615 62.100 -0.069 0.000 1.028 110 T CB 1.073 69.937 68.868 -0.006 0.000 1.068 110 T HN 1.371 nan 8.240 nan 0.000 0.451 111 L N 6.582 127.775 121.223 -0.050 0.000 2.360 111 L HA 0.639 4.979 4.340 0.000 0.000 0.276 111 L C -0.788 176.067 176.870 -0.025 0.000 1.121 111 L CA 0.159 54.990 54.840 -0.016 0.000 0.845 111 L CB 0.717 42.752 42.059 -0.039 0.000 1.143 111 L HN 0.449 nan 8.230 nan 0.000 0.452 112 V N 4.283 124.210 119.914 0.022 0.000 2.448 112 V HA 0.529 4.649 4.120 0.000 0.000 0.295 112 V C -0.041 176.056 176.094 0.005 0.000 1.025 112 V CA -0.598 61.659 62.300 -0.072 0.000 0.859 112 V CB 1.840 33.478 31.823 -0.308 0.000 0.988 112 V HN 0.849 nan 8.190 nan 0.000 0.431 113 T N 3.976 118.516 114.554 -0.022 0.000 2.779 113 T HA 0.492 4.842 4.350 0.000 0.000 0.280 113 T C -0.288 174.445 174.700 0.054 0.000 0.987 113 T CA -0.433 61.683 62.100 0.027 0.000 0.966 113 T CB 1.647 70.494 68.868 -0.036 0.000 0.933 113 T HN 0.317 nan 8.240 nan 0.000 0.442 114 V N 3.602 123.572 119.914 0.093 0.000 2.320 114 V HA 0.589 4.709 4.120 0.000 0.000 0.265 114 V C 0.073 176.242 176.094 0.125 0.000 1.048 114 V CA -0.120 62.233 62.300 0.087 0.000 0.865 114 V CB 0.529 32.397 31.823 0.074 0.000 1.043 114 V HN 0.984 nan 8.190 nan 0.000 0.474 115 S N 2.421 118.205 115.700 0.140 0.000 2.537 115 S HA 0.587 5.057 4.470 0.000 0.000 0.271 115 S C 0.619 175.284 174.600 0.109 0.000 1.148 115 S CA 0.130 58.426 58.200 0.160 0.000 0.868 115 S CB 1.981 65.382 63.200 0.336 0.000 1.115 115 S HN 0.791 nan 8.310 nan 0.000 0.461 116 A N 1.239 124.085 122.820 0.044 0.000 2.251 116 A HA 0.619 4.940 4.320 0.000 0.000 0.209 116 A C 0.961 178.530 177.584 -0.025 0.000 1.187 116 A CA 0.575 52.619 52.037 0.011 0.000 0.823 116 A CB -0.369 18.625 19.000 -0.009 0.000 0.846 116 A HN 1.025 nan 8.150 nan 0.000 0.486 117 A N 0.708 123.481 122.820 -0.078 0.000 2.440 117 A HA 0.439 4.759 4.320 0.000 0.000 0.251 117 A C 0.426 177.969 177.584 -0.068 0.000 1.089 117 A CA -0.263 51.630 52.037 -0.238 0.000 0.779 117 A CB 0.230 18.782 19.000 -0.746 0.000 1.022 117 A HN 0.183 nan 8.150 nan 0.000 0.492 118 K N 1.376 121.739 120.400 -0.062 0.000 2.295 118 K HA 0.186 4.506 4.320 0.000 0.000 0.270 118 K C 0.126 176.832 176.600 0.177 0.000 1.011 118 K CA 0.184 56.504 56.287 0.055 0.000 0.953 118 K CB 0.573 33.087 32.500 0.022 0.000 0.956 118 K HN 0.729 nan 8.250 nan 0.000 0.477 119 T N 2.789 117.476 114.554 0.223 0.000 2.793 119 T HA 0.046 4.397 4.350 0.000 0.000 0.289 119 T C 0.416 175.247 174.700 0.219 0.000 0.956 119 T CA 0.038 62.306 62.100 0.280 0.000 1.177 119 T CB -0.242 68.745 68.868 0.199 0.000 0.897 119 T HN 0.542 nan 8.240 nan 0.000 0.533 120 T N 2.272 116.980 114.554 0.256 0.000 2.859 120 T HA 0.593 4.943 4.350 0.000 0.000 0.281 120 T C -3.019 171.783 174.700 0.170 0.000 1.005 120 T CA -2.617 59.584 62.100 0.167 0.000 1.025 120 T CB 1.594 70.529 68.868 0.112 0.000 0.977 120 T HN 0.113 nan 8.240 nan 0.000 0.458 121 P HA 0.382 nan 4.420 nan 0.000 0.278 121 P C -2.706 174.586 177.300 -0.013 0.000 1.238 121 P CA -1.878 61.261 63.100 0.064 0.000 0.794 121 P CB -0.150 31.589 31.700 0.066 0.000 0.955 122 P HA 0.174 nan 4.420 nan 0.000 0.292 122 P C -0.790 176.427 177.300 -0.138 0.000 1.287 122 P CA -0.290 62.752 63.100 -0.097 0.000 0.800 122 P CB 0.600 32.137 31.700 -0.272 0.000 0.945 123 S N 1.893 117.493 115.700 -0.168 0.000 2.448 123 S HA 0.259 4.729 4.470 0.000 0.000 0.279 123 S C 0.470 174.702 174.600 -0.613 0.000 1.195 123 S CA -0.555 57.429 58.200 -0.359 0.000 1.051 123 S CB 0.107 63.091 63.200 -0.360 0.000 0.948 123 S HN 0.206 nan 8.310 nan 0.000 0.493 124 V N 4.511 124.122 119.914 -0.506 0.000 2.567 124 V HA 0.430 4.550 4.120 0.000 0.000 0.289 124 V C -0.969 174.874 176.094 -0.418 0.000 1.049 124 V CA -0.446 61.618 62.300 -0.393 0.000 0.969 124 V CB 0.553 32.253 31.823 -0.204 0.000 0.995 124 V HN 0.746 nan 8.190 nan 0.000 0.471 125 Y N 3.828 124.137 120.300 0.015 0.000 2.421 125 Y HA 0.523 5.073 4.550 -0.000 0.000 0.339 125 Y C -2.580 173.346 175.900 0.043 0.000 0.996 125 Y CA -3.176 54.942 58.100 0.030 0.000 1.046 125 Y CB 1.998 40.479 38.460 0.035 0.000 1.226 125 Y HN 0.444 nan 8.280 nan 0.000 0.445 126 P HA 0.291 nan 4.420 nan 0.000 0.284 126 P C -0.919 176.470 177.300 0.149 0.000 1.253 126 P CA -0.328 62.875 63.100 0.171 0.000 0.800 126 P CB 0.989 32.782 31.700 0.156 0.000 0.961 127 L N 2.443 123.744 121.223 0.131 0.000 2.445 127 L HA 0.491 4.831 4.340 0.000 0.000 0.252 127 L C 0.450 177.338 176.870 0.029 0.000 1.105 127 L CA -0.721 54.168 54.840 0.082 0.000 0.943 127 L CB -0.049 42.064 42.059 0.088 0.000 1.277 127 L HN 0.365 nan 8.230 nan 0.000 0.465 128 A N 3.720 126.559 122.820 0.031 0.000 2.346 128 A HA 0.728 5.048 4.320 0.000 0.000 0.252 128 A C -2.121 175.461 177.584 -0.002 0.000 1.089 128 A CA -0.848 51.181 52.037 -0.013 0.000 0.797 128 A CB -0.362 18.713 19.000 0.125 0.000 1.047 128 A HN 0.461 nan 8.150 nan 0.000 0.494 129 P HA 0.239 nan 4.420 nan 0.000 0.270 129 P C 0.695 178.020 177.300 0.042 0.000 1.227 129 P CA 0.389 63.495 63.100 0.010 0.000 0.788 129 P CB 0.239 31.962 31.700 0.037 0.000 0.926 130 G N 0.115 108.931 108.800 0.027 0.000 2.825 130 G HA2 -0.043 3.917 3.960 0.000 0.000 0.241 130 G HA3 -0.043 3.917 3.960 0.000 0.000 0.241 130 G C 1.059 175.984 174.900 0.040 0.000 1.239 130 G CA -0.457 44.659 45.100 0.027 0.000 0.859 130 G HN 0.609 nan 8.290 nan 0.000 0.598 131 C N 0.691 120.010 119.300 0.032 0.000 4.775 131 C HA -0.035 4.425 4.460 0.000 0.000 0.290 131 C C 3.053 178.066 174.990 0.038 0.000 1.176 131 C CA 1.362 60.400 59.018 0.034 0.000 1.867 131 C CB -1.352 26.401 27.740 0.023 0.000 1.858 131 C HN 0.853 nan 8.230 nan 0.000 0.373 132 G N 1.231 110.047 108.800 0.028 0.000 2.511 132 G HA2 -0.029 3.931 3.960 0.000 0.000 0.217 132 G HA3 -0.029 3.931 3.960 0.000 0.000 0.217 132 G C 0.081 174.999 174.900 0.030 0.000 1.133 132 G CA 0.819 45.935 45.100 0.027 0.000 0.792 132 G HN 0.880 nan 8.290 nan 0.000 0.539 133 D N 1.449 121.867 120.400 0.030 0.000 2.551 133 D HA 0.178 4.818 4.640 0.000 0.000 0.248 133 D C 0.669 176.993 176.300 0.042 0.000 1.238 133 D CA -0.003 54.015 54.000 0.030 0.000 1.236 133 D CB -0.489 40.325 40.800 0.024 0.000 1.133 133 D HN -0.022 nan 8.370 nan 0.000 0.504 134 T N 0.529 115.107 114.554 0.040 0.000 2.906 134 T HA 0.141 4.491 4.350 0.000 0.000 0.320 134 T C 1.206 175.933 174.700 0.044 0.000 1.088 134 T CA 0.380 62.508 62.100 0.047 0.000 1.120 134 T CB 0.668 69.556 68.868 0.034 0.000 1.000 134 T HN 0.602 nan 8.240 nan 0.000 0.550 135 T N 1.970 116.556 114.554 0.055 0.000 3.685 135 T HA 0.746 5.097 4.350 0.000 0.000 0.215 135 T C 1.137 175.859 174.700 0.035 0.000 0.797 135 T CA 0.607 62.735 62.100 0.046 0.000 1.962 135 T CB 0.118 69.021 68.868 0.059 0.000 2.541 135 T HN 0.990 nan 8.240 nan 0.000 0.359 136 G N -0.433 108.388 108.800 0.036 0.000 2.445 136 G HA2 0.182 4.142 3.960 0.000 0.000 0.104 136 G HA3 0.182 4.142 3.960 0.000 0.000 0.104 136 G C 1.231 176.148 174.900 0.029 0.000 0.958 136 G CA 0.735 45.851 45.100 0.028 0.000 1.324 136 G HN 0.646 nan 8.290 nan 0.000 0.549 137 S N 0.231 115.944 115.700 0.022 0.000 2.335 137 S HA 0.177 4.647 4.470 0.000 0.000 0.217 137 S C 1.491 176.105 174.600 0.023 0.000 1.032 137 S CA 1.752 59.964 58.200 0.020 0.000 0.985 137 S CB -0.584 62.624 63.200 0.014 0.000 0.896 137 S HN 1.357 nan 8.310 nan 0.000 0.445 138 S N 0.537 116.248 115.700 0.019 0.000 2.565 138 S HA 0.716 5.186 4.470 0.000 0.000 0.290 138 S C -0.684 173.927 174.600 0.018 0.000 1.150 138 S CA -0.626 57.582 58.200 0.013 0.000 1.058 138 S CB 1.748 64.950 63.200 0.003 0.000 1.032 138 S HN 0.446 nan 8.310 nan 0.000 0.510 139 V N 1.551 121.469 119.914 0.006 0.000 2.711 139 V HA 0.647 4.767 4.120 0.000 0.000 0.304 139 V C -1.120 174.928 176.094 -0.077 0.000 1.097 139 V CA -0.171 62.126 62.300 -0.005 0.000 0.906 139 V CB 1.989 33.851 31.823 0.064 0.000 1.015 139 V HN 1.087 nan 8.190 nan 0.000 0.427 140 T N 8.469 122.964 114.554 -0.098 0.000 2.770 140 T HA 0.693 5.043 4.350 0.000 0.000 0.283 140 T C -0.390 174.185 174.700 -0.208 0.000 0.988 140 T CA -0.215 61.801 62.100 -0.141 0.000 0.957 140 T CB 0.916 69.733 68.868 -0.085 0.000 0.930 140 T HN 0.631 nan 8.240 nan 0.000 0.443 141 L N 1.808 122.844 121.223 -0.313 0.000 2.303 141 L HA 0.967 5.307 4.340 0.000 0.000 0.266 141 L C 0.701 177.423 176.870 -0.246 0.000 1.011 141 L CA -1.054 53.575 54.840 -0.352 0.000 0.818 141 L CB 1.876 43.585 42.059 -0.584 0.000 1.326 141 L HN 0.750 nan 8.230 nan 0.000 0.435 142 G N -1.065 107.701 108.800 -0.057 0.000 2.798 142 G HA2 0.617 4.577 3.960 0.000 0.000 0.286 142 G HA3 0.617 4.577 3.960 0.000 0.000 0.286 142 G C -2.125 173.031 174.900 0.427 0.000 1.389 142 G CA -0.485 44.716 45.100 0.170 0.000 0.894 142 G HN 0.701 nan 8.290 nan 0.000 0.488 143 c N -0.222 118.634 118.600 0.427 0.000 3.006 143 c HA 0.713 5.283 4.570 0.000 0.000 0.359 143 c C -1.685 172.521 174.090 0.193 0.000 1.103 143 c CA -0.668 55.822 56.329 0.269 0.000 1.286 143 c CB 0.559 43.121 42.510 0.087 0.000 1.694 143 c HN 0.886 nan 8.230 nan 0.000 0.511 144 L N 6.162 127.476 121.223 0.152 0.000 2.362 144 L HA 0.837 5.177 4.340 0.000 0.000 0.275 144 L C -0.891 176.025 176.870 0.075 0.000 0.998 144 L CA -0.145 54.783 54.840 0.146 0.000 0.820 144 L CB 1.980 44.156 42.059 0.196 0.000 1.270 144 L HN 0.538 nan 8.230 nan 0.000 0.415 145 V N 5.619 125.575 119.914 0.070 0.000 2.334 145 V HA 0.501 4.621 4.120 0.000 0.000 0.281 145 V C 0.163 176.334 176.094 0.128 0.000 1.016 145 V CA -0.715 61.597 62.300 0.020 0.000 0.832 145 V CB 0.990 32.806 31.823 -0.013 0.000 0.999 145 V HN 0.710 nan 8.190 nan 0.000 0.439 146 K N 2.341 122.766 120.400 0.043 0.000 2.211 146 K HA 0.617 4.937 4.320 0.000 0.000 0.237 146 K C 0.944 177.619 176.600 0.125 0.000 1.002 146 K CA -0.245 56.106 56.287 0.107 0.000 0.885 146 K CB 1.634 34.205 32.500 0.119 0.000 1.136 146 K HN 0.914 nan 8.250 nan 0.000 0.448 147 G N 2.166 111.018 108.800 0.087 0.000 2.396 147 G HA2 -0.260 3.701 3.960 0.000 0.000 0.288 147 G HA3 -0.260 3.701 3.960 0.000 0.000 0.288 147 G C -0.603 174.359 174.900 0.103 0.000 0.926 147 G CA 1.223 46.356 45.100 0.055 0.000 1.211 147 G HN 0.559 nan 8.290 nan 0.000 0.496 148 Y N -1.781 118.530 120.300 0.018 0.000 2.570 148 Y HA 0.865 5.415 4.550 0.000 0.000 0.345 148 Y C -0.713 175.331 175.900 0.240 0.000 1.014 148 Y CA -3.008 55.071 58.100 -0.034 0.000 1.063 148 Y CB 1.599 39.848 38.460 -0.353 0.000 1.272 148 Y HN 0.296 nan 8.280 nan 0.000 0.477 149 F N 3.626 123.679 119.950 0.173 0.000 2.688 149 F HA 0.644 5.171 4.527 0.000 0.000 0.308 149 F C -2.874 173.189 175.800 0.437 0.000 1.117 149 F CA -1.907 56.250 58.000 0.262 0.000 0.976 149 F CB 2.538 41.596 39.000 0.097 0.000 1.291 149 F HN 0.475 nan 8.300 nan 0.000 0.439 150 P HA 0.192 nan 4.420 nan 0.000 0.310 150 P C -1.184 176.037 177.300 -0.131 0.000 1.309 150 P CA -0.317 62.297 63.100 -0.810 0.000 0.769 150 P CB 0.735 31.980 31.700 -0.759 0.000 1.327 151 E N -0.199 119.823 120.200 -0.297 0.000 2.585 151 E HA 0.226 4.576 4.350 0.000 0.000 0.252 151 E C -0.894 175.658 176.600 -0.079 0.000 0.981 151 E CA 1.190 57.420 56.400 -0.284 0.000 0.943 151 E CB -0.930 28.568 29.700 -0.337 0.000 0.923 151 E HN 0.349 nan 8.360 nan 0.000 0.486 152 S N 1.570 117.287 115.700 0.028 0.000 3.005 152 S HA 0.155 4.625 4.470 0.000 0.000 0.258 152 S C -1.172 173.437 174.600 0.016 0.000 0.620 152 S CA -0.066 58.125 58.200 -0.015 0.000 0.680 152 S CB -1.029 62.123 63.200 -0.080 0.000 1.032 152 S HN 0.607 nan 8.310 nan 0.000 0.602 153 V N 0.086 119.960 119.914 -0.068 0.000 3.141 153 V HA 1.054 5.174 4.120 0.000 0.000 0.312 153 V C -0.274 175.753 176.094 -0.112 0.000 1.157 153 V CA -0.867 61.342 62.300 -0.151 0.000 1.041 153 V CB 2.208 33.797 31.823 -0.390 0.000 1.071 153 V HN 0.827 nan 8.190 nan 0.000 0.441 154 T N -0.837 113.645 114.554 -0.121 0.000 3.078 154 T HA 0.566 4.917 4.350 0.000 0.000 0.328 154 T C -0.713 173.907 174.700 -0.134 0.000 0.987 154 T CA -0.422 61.618 62.100 -0.100 0.000 1.049 154 T CB 0.727 69.547 68.868 -0.080 0.000 1.011 154 T HN 0.736 nan 8.240 nan 0.000 0.463 155 V N 4.552 124.380 119.914 -0.142 0.000 2.408 155 V HA 0.544 4.664 4.120 0.000 0.000 0.267 155 V C 0.900 176.850 176.094 -0.240 0.000 1.047 155 V CA -0.206 61.952 62.300 -0.237 0.000 0.937 155 V CB 0.612 32.299 31.823 -0.226 0.000 0.999 155 V HN 1.101 nan 8.190 nan 0.000 0.472 156 T N 1.365 115.742 114.554 -0.296 0.000 2.885 156 T HA 0.612 4.962 4.350 0.000 0.000 0.285 156 T C -1.042 173.467 174.700 -0.318 0.000 1.019 156 T CA -0.747 61.236 62.100 -0.195 0.000 1.010 156 T CB 1.274 70.093 68.868 -0.081 0.000 1.022 156 T HN 0.437 nan 8.240 nan 0.000 0.466 157 W N 2.176 123.468 121.300 -0.014 0.000 2.391 157 W HA 0.469 5.130 4.660 0.000 0.000 0.311 157 W C 1.227 177.745 176.519 -0.001 0.000 1.087 157 W CA 0.114 57.454 57.345 -0.009 0.000 1.209 157 W CB 0.347 29.797 29.460 -0.016 0.000 1.273 157 W HN 1.067 nan 8.180 nan 0.000 0.482 158 N N 1.233 120.060 118.700 0.211 0.000 3.070 158 N HA -0.340 4.400 4.740 0.000 0.000 0.180 158 N C -0.334 175.210 175.510 0.056 0.000 0.295 158 N CA 2.260 55.382 53.050 0.120 0.000 1.944 158 N CB -1.057 37.507 38.487 0.128 0.000 1.313 158 N HN 0.430 nan 8.380 nan 0.000 0.398 159 S N -1.322 114.417 115.700 0.065 0.000 2.392 159 S HA 0.518 4.988 4.470 0.000 0.000 0.246 159 S C 0.519 175.148 174.600 0.049 0.000 0.999 159 S CA 0.283 58.504 58.200 0.035 0.000 1.059 159 S CB 1.094 64.308 63.200 0.023 0.000 1.194 159 S HN 1.232 nan 8.310 nan 0.000 0.421 160 G N 3.714 112.546 108.800 0.053 0.000 2.857 160 G HA2 -0.463 3.497 3.960 0.000 0.000 0.237 160 G HA3 -0.463 3.497 3.960 0.000 0.000 0.237 160 G C 1.454 176.392 174.900 0.063 0.000 1.074 160 G CA 1.689 46.822 45.100 0.054 0.000 0.742 160 G HN 1.579 nan 8.290 nan 0.000 0.555 161 S N 0.465 116.204 115.700 0.064 0.000 2.393 161 S HA -0.165 4.305 4.470 0.000 0.000 0.235 161 S C 1.728 176.360 174.600 0.053 0.000 1.061 161 S CA 1.579 59.813 58.200 0.056 0.000 1.129 161 S CB -0.332 62.905 63.200 0.063 0.000 1.011 161 S HN 0.323 nan 8.310 nan 0.000 0.436 162 L N 2.385 123.656 121.223 0.079 0.000 2.737 162 L HA 0.195 4.535 4.340 0.000 0.000 0.246 162 L C 2.144 179.029 176.870 0.025 0.000 1.153 162 L CA 0.451 55.317 54.840 0.043 0.000 0.920 162 L CB -2.045 40.039 42.059 0.041 0.000 1.090 162 L HN 0.403 nan 8.230 nan 0.000 0.430 163 S N -0.110 115.613 115.700 0.039 0.000 2.433 163 S HA -0.260 4.211 4.470 0.000 0.000 0.276 163 S C 1.364 175.945 174.600 -0.031 0.000 1.122 163 S CA 1.955 60.164 58.200 0.016 0.000 1.277 163 S CB -0.078 63.127 63.200 0.007 0.000 1.198 163 S HN 0.589 nan 8.310 nan 0.000 0.440 164 S N -0.067 115.607 115.700 -0.044 0.000 2.584 164 S HA 0.323 4.793 4.470 0.000 0.000 0.270 164 S C 0.177 174.713 174.600 -0.106 0.000 1.346 164 S CA 0.557 58.713 58.200 -0.073 0.000 1.018 164 S CB 0.204 63.374 63.200 -0.050 0.000 0.899 164 S HN 0.905 nan 8.310 nan 0.000 0.542 165 S N 0.274 115.891 115.700 -0.138 0.000 3.524 165 S HA -0.115 4.356 4.470 0.000 0.000 0.377 165 S C -0.605 173.874 174.600 -0.202 0.000 0.949 165 S CA 0.458 58.571 58.200 -0.146 0.000 1.264 165 S CB -1.401 61.756 63.200 -0.071 0.000 0.918 165 S HN 0.681 nan 8.310 nan 0.000 0.517 166 V N 3.193 122.914 119.914 -0.323 0.000 2.623 166 V HA 0.445 4.565 4.120 0.000 0.000 0.304 166 V C -0.250 175.601 176.094 -0.405 0.000 1.054 166 V CA -0.713 61.431 62.300 -0.261 0.000 0.882 166 V CB 1.970 33.725 31.823 -0.114 0.000 1.002 166 V HN 0.613 nan 8.190 nan 0.000 0.424 167 H N 2.458 121.449 119.070 -0.132 0.000 2.589 167 H HA 0.477 5.033 4.556 0.000 0.000 0.335 167 H C -0.879 174.276 175.328 -0.289 0.000 1.019 167 H CA -0.500 55.371 56.048 -0.295 0.000 1.213 167 H CB 2.188 31.689 29.762 -0.435 0.000 1.472 167 H HN 0.496 nan 8.280 nan 0.000 0.508 168 T N 4.865 119.310 114.554 -0.180 0.000 2.809 168 T HA 0.255 4.605 4.350 0.000 0.000 0.296 168 T C 0.069 174.698 174.700 -0.117 0.000 1.015 168 T CA -0.631 61.455 62.100 -0.022 0.000 0.954 168 T CB 0.035 68.951 68.868 0.079 0.000 0.950 168 T HN 0.230 nan 8.240 nan 0.000 0.450 169 F N 4.574 124.597 119.950 0.121 0.000 2.443 169 F HA 0.353 4.880 4.527 0.000 0.000 0.353 169 F C -1.359 174.494 175.800 0.087 0.000 1.101 169 F CA -2.189 55.870 58.000 0.098 0.000 1.226 169 F CB 0.108 39.163 39.000 0.092 0.000 1.140 169 F HN 0.320 nan 8.300 nan 0.000 0.557 170 P HA 0.134 nan 4.420 nan 0.000 0.269 170 P C -0.805 176.603 177.300 0.180 0.000 1.215 170 P CA -0.431 62.760 63.100 0.151 0.000 0.780 170 P CB 0.518 32.288 31.700 0.116 0.000 0.898 171 A N 2.586 125.493 122.820 0.144 0.000 2.371 171 A HA 0.468 4.788 4.320 0.000 0.000 0.257 171 A C -0.057 177.676 177.584 0.249 0.000 1.089 171 A CA -0.339 51.812 52.037 0.190 0.000 0.794 171 A CB -0.389 18.668 19.000 0.096 0.000 1.029 171 A HN 0.503 nan 8.150 nan 0.000 0.488 172 L N 1.958 123.344 121.223 0.271 0.000 2.346 172 L HA 0.460 4.800 4.340 0.000 0.000 0.276 172 L C -0.623 176.351 176.870 0.172 0.000 1.006 172 L CA -0.834 54.132 54.840 0.211 0.000 0.817 172 L CB 1.617 43.748 42.059 0.119 0.000 1.272 172 L HN 0.604 nan 8.230 nan 0.000 0.421 173 L N 3.163 124.423 121.223 0.062 0.000 2.264 173 L HA 0.496 4.836 4.340 0.000 0.000 0.289 173 L C -0.570 176.207 176.870 -0.155 0.000 1.044 173 L CA 0.146 54.846 54.840 -0.232 0.000 0.807 173 L CB 1.137 43.060 42.059 -0.226 0.000 1.192 173 L HN 0.602 nan 8.230 nan 0.000 0.425 174 Q N 2.583 122.267 119.800 -0.193 0.000 2.274 174 Q HA 0.494 4.834 4.340 0.000 0.000 0.268 174 Q C -0.249 175.654 176.000 -0.161 0.000 1.015 174 Q CA -0.134 55.590 55.803 -0.130 0.000 0.775 174 Q CB 1.752 30.445 28.738 -0.075 0.000 1.256 174 Q HN 0.651 nan 8.270 nan 0.000 0.442 175 S N 4.220 119.831 115.700 -0.147 0.000 3.608 175 S HA -0.169 4.301 4.470 0.000 0.000 0.382 175 S C -0.500 173.961 174.600 -0.232 0.000 0.945 175 S CA 1.046 59.153 58.200 -0.156 0.000 1.256 175 S CB -1.192 61.939 63.200 -0.115 0.000 0.913 175 S HN 0.910 nan 8.310 nan 0.000 0.518 176 D N -1.713 118.501 120.400 -0.311 0.000 3.076 176 D HA -0.198 4.442 4.640 0.000 0.000 0.218 176 D C -0.302 175.668 176.300 -0.549 0.000 1.156 176 D CA 1.742 55.426 54.000 -0.527 0.000 0.921 176 D CB -1.153 39.327 40.800 -0.533 0.000 1.113 176 D HN 0.668 nan 8.370 nan 0.000 0.418 177 L N -0.626 120.365 121.223 -0.387 0.000 2.445 177 L HA 0.513 4.853 4.340 0.000 0.000 0.262 177 L C -0.654 175.965 176.870 -0.418 0.000 0.974 177 L CA -1.050 53.617 54.840 -0.288 0.000 0.822 177 L CB 1.632 43.590 42.059 -0.169 0.000 1.339 177 L HN -0.215 nan 8.230 nan 0.000 0.409 178 Y N 0.021 120.116 120.300 -0.343 0.000 2.360 178 Y HA 0.607 5.157 4.550 0.000 0.000 0.337 178 Y C 0.205 175.936 175.900 -0.281 0.000 1.039 178 Y CA -0.623 57.225 58.100 -0.419 0.000 1.109 178 Y CB 2.237 40.239 38.460 -0.764 0.000 1.201 178 Y HN 0.389 nan 8.280 nan 0.000 0.458 179 T N 5.207 119.825 114.554 0.106 0.000 2.807 179 T HA 0.694 5.044 4.350 0.000 0.000 0.279 179 T C -0.646 174.186 174.700 0.220 0.000 0.993 179 T CA -0.753 61.444 62.100 0.161 0.000 0.970 179 T CB 0.826 69.754 68.868 0.099 0.000 0.950 179 T HN 0.582 nan 8.240 nan 0.000 0.441 180 M N 0.860 120.611 119.600 0.251 0.000 2.465 180 M HA 0.787 5.267 4.480 0.000 0.000 0.284 180 M C -0.757 175.658 176.300 0.192 0.000 1.212 180 M CA -0.693 54.744 55.300 0.228 0.000 0.910 180 M CB 1.978 34.738 32.600 0.266 0.000 1.725 180 M HN 0.475 nan 8.290 nan 0.000 0.477 181 S N 0.687 116.515 115.700 0.213 0.000 2.667 181 S HA 0.954 5.424 4.470 0.000 0.000 0.292 181 S C -0.928 173.912 174.600 0.400 0.000 1.126 181 S CA -0.403 57.934 58.200 0.229 0.000 0.881 181 S CB 1.859 65.142 63.200 0.137 0.000 1.132 181 S HN 1.369 nan 8.310 nan 0.000 0.492 182 S N 0.697 116.651 115.700 0.423 0.000 2.572 182 S HA 0.681 5.151 4.470 0.000 0.000 0.274 182 S C -0.939 174.006 174.600 0.575 0.000 1.150 182 S CA -0.456 58.081 58.200 0.561 0.000 0.944 182 S CB 1.206 64.734 63.200 0.546 0.000 1.071 182 S HN 1.446 nan 8.310 nan 0.000 0.479 183 S N 2.961 118.925 115.700 0.440 0.000 2.475 183 S HA 0.793 5.263 4.470 0.000 0.000 0.298 183 S C -0.524 173.994 174.600 -0.136 0.000 1.119 183 S CA -0.704 57.588 58.200 0.153 0.000 1.085 183 S CB 1.443 64.776 63.200 0.222 0.000 1.028 183 S HN 1.101 nan 8.310 nan 0.000 0.489 184 V N 2.473 122.079 119.914 -0.512 0.000 2.604 184 V HA 0.717 4.837 4.120 0.000 0.000 0.305 184 V C -0.743 175.127 176.094 -0.373 0.000 1.043 184 V CA -0.147 61.759 62.300 -0.656 0.000 0.888 184 V CB 2.101 33.110 31.823 -1.357 0.000 0.995 184 V HN 1.099 nan 8.190 nan 0.000 0.429 185 T N 6.495 120.916 114.554 -0.221 0.000 2.779 185 T HA 0.686 5.036 4.350 0.000 0.000 0.280 185 T C -0.408 174.218 174.700 -0.122 0.000 0.987 185 T CA -0.253 61.768 62.100 -0.132 0.000 0.966 185 T CB 1.271 70.117 68.868 -0.036 0.000 0.933 185 T HN 1.063 nan 8.240 nan 0.000 0.442 186 V N 2.222 122.077 119.914 -0.099 0.000 3.141 186 V HA 0.686 4.806 4.120 0.000 0.000 0.312 186 V C -2.397 173.694 176.094 -0.005 0.000 1.157 186 V CA -2.455 59.814 62.300 -0.051 0.000 1.041 186 V CB 1.463 33.260 31.823 -0.044 0.000 1.071 186 V HN 0.433 nan 8.190 nan 0.000 0.441 187 P HA 0.206 nan 4.420 nan 0.000 0.203 187 P C 0.734 178.068 177.300 0.057 0.000 1.202 187 P CA 2.000 65.120 63.100 0.032 0.000 0.917 187 P CB 0.285 32.003 31.700 0.030 0.000 0.750 188 S N -4.322 111.425 115.700 0.079 0.000 4.027 188 S HA -0.039 4.432 4.470 0.000 0.000 0.102 188 S C 1.308 175.956 174.600 0.080 0.000 0.835 188 S CA 0.092 58.352 58.200 0.099 0.000 1.442 188 S CB -1.457 61.785 63.200 0.069 0.000 1.225 188 S HN -0.053 nan 8.310 nan 0.000 0.336 189 S N 2.277 118.008 115.700 0.053 0.000 2.711 189 S HA 0.001 4.471 4.470 0.000 0.000 0.237 189 S C 1.373 176.004 174.600 0.051 0.000 0.971 189 S CA 1.471 59.694 58.200 0.038 0.000 0.964 189 S CB -0.443 62.773 63.200 0.027 0.000 0.775 189 S HN 0.784 nan 8.310 nan 0.000 0.540 190 T N -2.909 111.697 114.554 0.087 0.000 3.056 190 T HA 0.208 4.559 4.350 0.000 0.000 0.243 190 T C -0.083 174.742 174.700 0.208 0.000 0.995 190 T CA -0.282 61.891 62.100 0.121 0.000 1.091 190 T CB 0.167 69.103 68.868 0.113 0.000 0.990 190 T HN 0.433 nan 8.240 nan 0.000 0.464 191 W N 2.310 123.612 121.300 0.004 0.000 3.129 191 W HA 0.529 5.189 4.660 -0.000 0.000 0.333 191 W C -2.768 173.757 176.519 0.008 0.000 1.141 191 W CA -2.126 55.225 57.345 0.009 0.000 1.224 191 W CB 1.943 31.407 29.460 0.006 0.000 1.393 191 W HN -0.151 nan 8.180 nan 0.000 0.499 192 P HA -0.015 nan 4.420 nan 0.000 0.249 192 P C 1.019 177.973 177.300 -0.577 0.000 1.241 192 P CA 0.843 63.074 63.100 -1.449 0.000 0.781 192 P CB 0.343 31.267 31.700 -1.293 0.000 1.088 193 S N 0.308 115.867 115.700 -0.235 0.000 2.444 193 S HA -0.200 4.270 4.470 0.000 0.000 0.225 193 S C 0.769 175.354 174.600 -0.026 0.000 1.042 193 S CA 1.322 59.469 58.200 -0.088 0.000 1.132 193 S CB -1.069 62.121 63.200 -0.015 0.000 1.099 193 S HN 0.266 nan 8.310 nan 0.000 0.417 194 E N 2.351 122.591 120.200 0.066 0.000 2.180 194 E HA 0.222 4.572 4.350 0.000 0.000 0.283 194 E C -0.087 176.625 176.600 0.186 0.000 1.061 194 E CA -0.088 56.377 56.400 0.110 0.000 0.861 194 E CB 0.392 30.163 29.700 0.118 0.000 1.056 194 E HN 0.456 nan 8.360 nan 0.000 0.407 195 T N 0.112 114.749 114.554 0.139 0.000 2.428 195 T HA -0.084 4.266 4.350 0.000 0.000 0.219 195 T C 0.278 175.109 174.700 0.217 0.000 1.176 195 T CA -0.350 61.852 62.100 0.171 0.000 2.917 195 T CB -0.765 68.169 68.868 0.110 0.000 0.978 195 T HN 0.089 nan 8.240 nan 0.000 0.367 196 V N 5.387 125.495 119.914 0.322 0.000 2.322 196 V HA 0.377 4.497 4.120 0.000 0.000 0.258 196 V C 1.130 177.398 176.094 0.290 0.000 1.074 196 V CA -0.265 62.207 62.300 0.288 0.000 0.909 196 V CB 0.222 32.179 31.823 0.224 0.000 1.090 196 V HN 1.075 nan 8.190 nan 0.000 0.486 197 T N 2.822 117.518 114.554 0.236 0.000 2.929 197 T HA 0.356 4.706 4.350 0.000 0.000 0.284 197 T C -0.215 174.521 174.700 0.061 0.000 1.014 197 T CA -0.671 61.523 62.100 0.156 0.000 1.051 197 T CB 1.530 70.445 68.868 0.080 0.000 1.028 197 T HN 0.573 nan 8.240 nan 0.000 0.485 198 c N 3.473 121.982 118.600 -0.152 0.000 2.265 198 c HA 0.679 5.249 4.570 0.000 0.000 0.332 198 c C 0.224 174.086 174.090 -0.379 0.000 1.248 198 c CA -0.445 55.525 56.329 -0.599 0.000 1.727 198 c CB -1.079 41.038 42.510 -0.654 0.000 2.348 198 c HN 0.889 nan 8.230 nan 0.000 0.519 199 S N 5.138 120.604 115.700 -0.390 0.000 2.474 199 S HA 0.464 4.934 4.470 0.000 0.000 0.320 199 S C -0.444 174.009 174.600 -0.245 0.000 1.067 199 S CA -0.466 57.593 58.200 -0.234 0.000 1.127 199 S CB 0.867 63.978 63.200 -0.148 0.000 0.971 199 S HN 0.668 nan 8.310 nan 0.000 0.472 200 V N 2.813 122.601 119.914 -0.209 0.000 2.384 200 V HA 0.739 4.859 4.120 0.000 0.000 0.287 200 V C 0.154 176.164 176.094 -0.139 0.000 1.020 200 V CA -0.743 61.440 62.300 -0.194 0.000 0.850 200 V CB 1.376 33.069 31.823 -0.216 0.000 0.987 200 V HN 0.888 nan 8.190 nan 0.000 0.436 201 A N 3.610 126.358 122.820 -0.121 0.000 2.304 201 A HA 0.661 4.981 4.320 0.000 0.000 0.323 201 A C -0.469 177.077 177.584 -0.064 0.000 1.195 201 A CA -0.445 51.541 52.037 -0.084 0.000 0.826 201 A CB 0.498 19.452 19.000 -0.077 0.000 1.184 201 A HN 0.970 nan 8.150 nan 0.000 0.496 202 H N 4.659 123.636 119.070 -0.156 0.000 2.866 202 H HA 0.304 4.860 4.556 0.000 0.000 0.287 202 H C -2.397 172.876 175.328 -0.091 0.000 1.106 202 H CA -1.781 54.170 56.048 -0.161 0.000 1.396 202 H CB 1.898 31.539 29.762 -0.201 0.000 1.469 202 H HN 0.378 nan 8.280 nan 0.000 0.500 203 P HA -0.066 nan 4.420 nan 0.000 0.217 203 P C 1.262 178.397 177.300 -0.276 0.000 1.150 203 P CA 1.299 64.256 63.100 -0.238 0.000 0.832 203 P CB 0.157 31.745 31.700 -0.187 0.000 0.787 204 A N -0.415 122.118 122.820 -0.479 0.000 2.259 204 A HA -0.050 4.270 4.320 0.000 0.000 0.212 204 A C 1.511 179.020 177.584 -0.125 0.000 1.178 204 A CA 1.710 53.571 52.037 -0.295 0.000 0.734 204 A CB -1.043 17.783 19.000 -0.289 0.000 0.774 204 A HN 0.338 nan 8.150 nan 0.000 0.481 205 S N -2.918 112.729 115.700 -0.088 0.000 2.911 205 S HA 0.253 4.723 4.470 0.000 0.000 0.261 205 S C 0.260 174.870 174.600 0.017 0.000 1.021 205 S CA 0.452 58.674 58.200 0.036 0.000 1.222 205 S CB -0.506 62.788 63.200 0.157 0.000 1.171 205 S HN 0.694 nan 8.310 nan 0.000 0.669 206 S N 2.242 117.925 115.700 -0.028 0.000 3.310 206 S HA -0.123 4.347 4.470 0.000 0.000 0.381 206 S C 0.291 174.889 174.600 -0.003 0.000 0.908 206 S CA 0.966 59.151 58.200 -0.025 0.000 1.333 206 S CB -2.026 61.161 63.200 -0.022 0.000 0.931 206 S HN 1.135 nan 8.310 nan 0.000 0.570 207 T N -2.103 112.454 114.554 0.006 0.000 3.585 207 T HA 0.377 4.727 4.350 0.000 0.000 0.252 207 T C -0.036 174.652 174.700 -0.020 0.000 1.382 207 T CA -0.649 61.455 62.100 0.007 0.000 1.584 207 T CB 0.504 69.394 68.868 0.037 0.000 0.892 207 T HN 0.246 nan 8.240 nan 0.000 0.671 208 T N 2.375 116.911 114.554 -0.030 0.000 3.842 208 T HA 0.268 4.618 4.350 0.000 0.000 0.267 208 T C 0.405 175.075 174.700 -0.049 0.000 1.173 208 T CA -0.148 61.924 62.100 -0.047 0.000 1.142 208 T CB -0.224 68.619 68.868 -0.043 0.000 1.191 208 T HN 0.529 nan 8.240 nan 0.000 0.895 209 V N 3.014 122.891 119.914 -0.063 0.000 2.567 209 V HA 0.360 4.480 4.120 0.000 0.000 0.289 209 V C -0.346 175.700 176.094 -0.080 0.000 1.049 209 V CA -0.601 61.662 62.300 -0.062 0.000 0.969 209 V CB 1.669 33.454 31.823 -0.064 0.000 0.995 209 V HN 0.670 nan 8.190 nan 0.000 0.471 210 D N 4.521 124.885 120.400 -0.059 0.000 2.252 210 D HA 0.590 5.230 4.640 0.000 0.000 0.245 210 D C -0.876 175.399 176.300 -0.041 0.000 1.009 210 D CA -0.490 53.472 54.000 -0.064 0.000 0.870 210 D CB 1.283 42.062 40.800 -0.036 0.000 1.251 210 D HN 0.369 nan 8.370 nan 0.000 0.460 211 K N 1.360 121.734 120.400 -0.042 0.000 2.427 211 K HA 0.416 4.736 4.320 0.000 0.000 0.252 211 K C -0.959 175.673 176.600 0.053 0.000 0.931 211 K CA -1.023 55.270 56.287 0.011 0.000 0.793 211 K CB 2.328 34.839 32.500 0.017 0.000 1.211 211 K HN 0.201 nan 8.250 nan 0.000 0.426 212 K N 3.187 123.644 120.400 0.094 0.000 2.263 212 K HA 0.236 4.556 4.320 0.000 0.000 0.272 212 K C -0.407 176.312 176.600 0.198 0.000 1.033 212 K CA -0.498 55.877 56.287 0.147 0.000 0.884 212 K CB 0.459 33.038 32.500 0.131 0.000 1.107 212 K HN 0.366 nan 8.250 nan 0.000 0.460 213 L N 5.050 126.427 121.223 0.258 0.000 2.565 213 L HA 0.193 4.533 4.340 0.000 0.000 0.275 213 L C 0.193 177.379 176.870 0.526 0.000 1.137 213 L CA 0.720 55.736 54.840 0.294 0.000 0.915 213 L CB -0.378 41.754 42.059 0.122 0.000 1.232 213 L HN 0.733 nan 8.230 nan 0.000 0.473 214 E N 4.535 124.980 120.200 0.408 0.000 2.244 214 E HA 0.506 4.856 4.350 0.000 0.000 0.266 214 E C -2.169 174.664 176.600 0.389 0.000 0.914 214 E CA -1.928 54.693 56.400 0.368 0.000 0.794 214 E CB 1.590 31.397 29.700 0.178 0.000 1.210 214 E HN 0.301 nan 8.360 nan 0.000 0.414 215 P HA 0.084 nan 4.420 nan 0.000 0.269 215 P C -0.057 177.328 177.300 0.141 0.000 1.209 215 P CA 0.121 63.361 63.100 0.232 0.000 0.776 215 P CB 0.655 32.380 31.700 0.041 0.000 0.876 216 R N 1.034 121.609 120.500 0.126 0.000 2.783 216 R HA 0.690 5.030 4.340 0.000 0.000 0.276 216 R C 0.192 176.523 176.300 0.052 0.000 1.223 216 R CA -0.525 55.623 56.100 0.081 0.000 1.173 216 R CB 0.111 30.453 30.300 0.070 0.000 1.157 216 R HN 0.537 nan 8.270 nan 0.000 0.600 217 A N 0.000 122.843 122.820 0.038 0.000 2.254 217 A HA 0.000 4.320 4.320 0.000 0.000 0.244 217 A CA 0.000 52.052 52.037 0.025 0.000 0.836 217 A CB 0.000 19.013 19.000 0.022 0.000 0.831 217 A HN 0.000 nan 8.150 nan 0.000 0.486