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 3jvu_1_C DATA FIRST_RESID 1 DATA SEQUENCE MDITELLAFS AKQGASDLHL SAGLPPMIRV DGDVRRINLP PLEHKQVHAL DATA SEQUENCE IYDIMNDKQR KDFEEFLETD FSFEVPGVAR FRVNAFNQNR GAGAVFRTIP DATA SEQUENCE SKVLTMEELG MGEVFKRVSD VPRGLVLVTG PTGSGKSTTL AAMLDYLNNT DATA SEQUENCE KYHHILTIED PIEFVHESKK CLVNQREVHR DTLGFSEALR SALREDPDII DATA SEQUENCE LVGEMRDLET IRLALTAAET GHLVFGTLHT TSAAKTIDRV VDVFPAEEKA DATA SEQUENCE MVRSMLSESL QSVISQTLIK KIGGGRVAAH EIMIGTPAIR NLIREDKVAQ DATA SEQUENCE MYSAIQTGGX XGMQTLDMCL KGLXXXXXXS RENAREKAKI PE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.266 176.300 -0.056 0.000 1.140 1 M CA 0.000 55.270 55.300 -0.050 0.000 0.988 1 M CB 0.000 32.563 32.600 -0.062 0.000 1.302 2 D N 3.292 123.659 120.400 -0.054 0.000 2.525 2 D HA 0.404 5.044 4.640 0.000 0.000 0.249 2 D C 0.505 176.750 176.300 -0.092 0.000 1.072 2 D CA -0.756 53.208 54.000 -0.061 0.000 1.067 2 D CB 1.106 41.886 40.800 -0.033 0.000 1.282 2 D HN 0.866 nan 8.370 nan 0.000 0.587 3 I N -0.302 120.194 120.570 -0.124 0.000 2.756 3 I HA -0.217 3.953 4.170 0.000 0.000 0.262 3 I C 1.464 177.470 176.117 -0.184 0.000 1.225 3 I CA 1.005 62.173 61.300 -0.220 0.000 1.472 3 I CB 0.078 37.885 38.000 -0.322 0.000 1.094 3 I HN 0.373 nan 8.210 nan 0.000 0.454 4 T N 0.670 115.192 114.554 -0.053 0.000 2.668 4 T HA -0.181 4.169 4.350 0.000 0.000 0.262 4 T C 1.560 176.259 174.700 -0.002 0.000 1.045 4 T CA 1.726 63.839 62.100 0.022 0.000 1.152 4 T CB -0.170 68.749 68.868 0.085 0.000 0.864 4 T HN 0.437 nan 8.240 nan 0.000 0.419 5 E N 0.834 121.030 120.200 -0.006 0.000 2.086 5 E HA -0.189 4.161 4.350 0.000 0.000 0.205 5 E C 2.205 178.813 176.600 0.015 0.000 1.027 5 E CA 1.295 57.698 56.400 0.005 0.000 0.830 5 E CB -0.442 29.243 29.700 -0.025 0.000 0.751 5 E HN 0.388 nan 8.360 nan 0.000 0.456 6 L N 0.516 121.707 121.223 -0.053 0.000 1.970 6 L HA -0.256 4.084 4.340 0.000 0.000 0.212 6 L C 2.612 179.464 176.870 -0.031 0.000 1.071 6 L CA 1.193 56.003 54.840 -0.050 0.000 0.751 6 L CB -0.556 41.404 42.059 -0.165 0.000 0.889 6 L HN 0.211 nan 8.230 nan 0.000 0.432 7 L N -0.432 120.678 121.223 -0.188 0.000 1.997 7 L HA -0.301 4.039 4.340 0.000 0.000 0.216 7 L C 2.912 179.800 176.870 0.030 0.000 1.074 7 L CA 1.495 56.185 54.840 -0.250 0.000 0.763 7 L CB -0.881 40.908 42.059 -0.450 0.000 0.890 7 L HN 0.332 nan 8.230 nan 0.000 0.434 8 A N -0.137 122.731 122.820 0.080 0.000 1.892 8 A HA -0.320 4.000 4.320 0.000 0.000 0.218 8 A C 2.203 179.864 177.584 0.129 0.000 1.188 8 A CA 2.136 54.247 52.037 0.124 0.000 0.631 8 A CB -1.057 18.008 19.000 0.109 0.000 0.822 8 A HN 0.462 nan 8.150 nan 0.000 0.447 9 F N 0.926 120.876 119.950 0.000 0.000 2.171 9 F HA -0.154 4.373 4.527 0.000 0.000 0.300 9 F C 2.585 178.394 175.800 0.015 0.000 1.090 9 F CA 1.743 59.744 58.000 0.001 0.000 1.293 9 F CB -0.209 38.780 39.000 -0.019 0.000 1.013 9 F HN 0.208 nan 8.300 nan 0.000 0.486 10 S N 0.542 116.236 115.700 -0.010 0.000 2.359 10 S HA -0.285 4.185 4.470 0.000 0.000 0.222 10 S C 2.310 176.859 174.600 -0.085 0.000 1.038 10 S CA 1.407 59.571 58.200 -0.060 0.000 1.051 10 S CB -0.997 62.236 63.200 0.055 0.000 0.944 10 S HN 0.570 nan 8.310 nan 0.000 0.433 11 A N 1.466 124.298 122.820 0.020 0.000 1.865 11 A HA -0.198 4.122 4.320 0.000 0.000 0.217 11 A C 1.994 179.537 177.584 -0.070 0.000 1.191 11 A CA 2.053 54.101 52.037 0.018 0.000 0.623 11 A CB -0.693 18.353 19.000 0.075 0.000 0.826 11 A HN 0.500 nan 8.150 nan 0.000 0.444 12 K N -0.998 119.334 120.400 -0.113 0.000 2.286 12 K HA -0.187 4.133 4.320 0.000 0.000 0.203 12 K C 1.342 177.807 176.600 -0.226 0.000 1.045 12 K CA 1.445 57.643 56.287 -0.148 0.000 0.935 12 K CB -0.024 32.390 32.500 -0.143 0.000 0.737 12 K HN 0.443 nan 8.250 nan 0.000 0.460 13 Q N -1.102 118.508 119.800 -0.316 0.000 2.319 13 Q HA 0.090 4.430 4.340 0.000 0.000 0.202 13 Q C 0.894 176.808 176.000 -0.143 0.000 0.896 13 Q CA 0.796 56.418 55.803 -0.302 0.000 0.942 13 Q CB 1.161 29.619 28.738 -0.466 0.000 1.083 13 Q HN 0.530 nan 8.270 nan 0.000 0.510 14 G N 1.265 110.006 108.800 -0.098 0.000 2.153 14 G HA2 -0.310 3.650 3.960 0.000 0.000 0.252 14 G HA3 -0.310 3.650 3.960 0.000 0.000 0.252 14 G C 0.381 175.268 174.900 -0.021 0.000 0.994 14 G CA 0.286 45.359 45.100 -0.045 0.000 0.698 14 G HN 0.563 nan 8.290 nan 0.000 0.521 15 A N 0.210 123.016 122.820 -0.022 0.000 2.511 15 A HA 0.649 4.970 4.320 0.000 0.000 0.242 15 A C 1.669 179.286 177.584 0.054 0.000 1.069 15 A CA 1.200 53.250 52.037 0.023 0.000 0.763 15 A CB 0.357 19.377 19.000 0.033 0.000 1.001 15 A HN 1.697 nan 8.150 nan 0.000 0.498 16 S N 1.143 116.881 115.700 0.063 0.000 2.446 16 S HA 0.067 4.537 4.470 0.000 0.000 0.225 16 S C 0.228 174.888 174.600 0.100 0.000 1.016 16 S CA 0.724 58.963 58.200 0.066 0.000 0.943 16 S CB -0.023 63.210 63.200 0.055 0.000 0.786 16 S HN 0.709 nan 8.310 nan 0.000 0.508 17 D N 0.562 121.033 120.400 0.118 0.000 2.732 17 D HA 0.475 5.115 4.640 0.000 0.000 0.229 17 D C -1.689 174.682 176.300 0.117 0.000 1.152 17 D CA -0.526 53.541 54.000 0.112 0.000 0.854 17 D CB 2.343 43.193 40.800 0.084 0.000 1.590 17 D HN 0.195 nan 8.370 nan 0.000 0.468 18 L N 1.770 123.042 121.223 0.081 0.000 2.322 18 L HA 0.342 4.682 4.340 0.000 0.000 0.281 18 L C -1.108 175.776 176.870 0.023 0.000 1.014 18 L CA -0.255 54.618 54.840 0.056 0.000 0.815 18 L CB 1.244 43.249 42.059 -0.091 0.000 1.247 18 L HN 0.328 nan 8.230 nan 0.000 0.421 19 H N 5.807 124.962 119.070 0.142 0.000 2.505 19 H HA 0.464 5.020 4.556 0.000 0.000 0.338 19 H C -1.216 174.189 175.328 0.128 0.000 1.057 19 H CA -0.657 55.491 56.048 0.167 0.000 1.202 19 H CB 2.006 31.850 29.762 0.136 0.000 1.466 19 H HN 0.362 nan 8.280 nan 0.000 0.499 20 L N 2.165 123.530 121.223 0.238 0.000 2.296 20 L HA 0.293 4.633 4.340 0.000 0.000 0.286 20 L C 0.273 177.216 176.870 0.122 0.000 1.023 20 L CA -0.205 54.716 54.840 0.136 0.000 0.812 20 L CB 1.667 43.779 42.059 0.089 0.000 1.223 20 L HN 0.466 nan 8.230 nan 0.000 0.421 21 S N 2.334 118.093 115.700 0.098 0.000 2.776 21 S HA 0.730 5.200 4.470 0.000 0.000 0.284 21 S C -0.324 174.316 174.600 0.067 0.000 1.160 21 S CA -0.608 57.646 58.200 0.091 0.000 1.051 21 S CB 0.987 64.272 63.200 0.142 0.000 1.037 21 S HN 0.803 nan 8.310 nan 0.000 0.485 22 A N 2.803 125.660 122.820 0.062 0.000 2.583 22 A HA 0.445 4.765 4.320 0.000 0.000 0.249 22 A C 1.546 179.174 177.584 0.074 0.000 1.035 22 A CA 1.030 53.118 52.037 0.084 0.000 0.777 22 A CB -1.051 18.053 19.000 0.174 0.000 0.942 22 A HN 2.150 nan 8.150 nan 0.000 0.516 23 G N 1.136 109.969 108.800 0.055 0.000 2.231 23 G HA2 -0.127 3.833 3.960 0.000 0.000 0.206 23 G HA3 -0.127 3.833 3.960 0.000 0.000 0.206 23 G C -0.125 174.796 174.900 0.035 0.000 0.996 23 G CA 0.111 45.237 45.100 0.044 0.000 0.645 23 G HN 1.064 nan 8.290 nan 0.000 0.498 24 L N 1.449 122.695 121.223 0.038 0.000 2.393 24 L HA 0.609 4.949 4.340 0.000 0.000 0.260 24 L C -2.219 174.668 176.870 0.028 0.000 1.002 24 L CA -2.608 52.252 54.840 0.033 0.000 0.818 24 L CB 2.658 44.742 42.059 0.042 0.000 1.369 24 L HN -0.131 nan 8.230 nan 0.000 0.412 25 P HA 0.109 nan 4.420 nan 0.000 0.270 25 P C -2.653 174.662 177.300 0.026 0.000 1.223 25 P CA -1.168 61.938 63.100 0.010 0.000 0.785 25 P CB -0.499 31.204 31.700 0.005 0.000 0.923 26 P HA 0.048 nan 4.420 nan 0.000 0.266 26 P C -0.455 176.886 177.300 0.068 0.000 1.193 26 P CA 0.916 64.038 63.100 0.037 0.000 0.770 26 P CB 0.264 31.962 31.700 -0.004 0.000 0.836 27 M N 2.719 122.387 119.600 0.113 0.000 2.572 27 M HA 0.590 5.070 4.480 0.000 0.000 0.299 27 M C 0.088 176.492 176.300 0.173 0.000 1.205 27 M CA -1.009 54.367 55.300 0.126 0.000 0.876 27 M CB 2.469 35.130 32.600 0.101 0.000 1.728 27 M HN 0.219 nan 8.290 nan 0.000 0.458 28 I N -1.200 119.462 120.570 0.152 0.000 2.646 28 I HA 0.697 4.867 4.170 0.000 0.000 0.299 28 I C -0.813 175.392 176.117 0.146 0.000 1.036 28 I CA -0.951 60.444 61.300 0.158 0.000 1.074 28 I CB 2.066 40.136 38.000 0.116 0.000 1.258 28 I HN 0.775 nan 8.210 nan 0.000 0.430 29 R N 4.083 124.683 120.500 0.167 0.000 2.202 29 R HA 0.680 5.020 4.340 0.000 0.000 0.334 29 R C -1.641 174.708 176.300 0.082 0.000 1.036 29 R CA -0.395 55.779 56.100 0.124 0.000 0.878 29 R CB 1.304 31.694 30.300 0.150 0.000 1.067 29 R HN 0.687 nan 8.270 nan 0.000 0.457 30 V N 4.808 124.756 119.914 0.056 0.000 2.588 30 V HA 0.161 4.281 4.120 0.000 0.000 0.304 30 V C -0.362 175.750 176.094 0.030 0.000 1.042 30 V CA -0.651 61.670 62.300 0.035 0.000 0.877 30 V CB 1.864 33.699 31.823 0.019 0.000 0.996 30 V HN 0.938 nan 8.190 nan 0.000 0.425 31 D N 3.982 124.397 120.400 0.026 0.000 2.811 31 D HA -0.208 4.432 4.640 0.000 0.000 0.231 31 D C 1.319 177.634 176.300 0.026 0.000 1.157 31 D CA 1.938 55.951 54.000 0.023 0.000 0.716 31 D CB -1.029 39.781 40.800 0.017 0.000 1.077 31 D HN 1.439 nan 8.370 nan 0.000 0.428 32 G N -0.947 107.874 108.800 0.034 0.000 2.253 32 G HA2 -0.300 3.660 3.960 0.000 0.000 0.251 32 G HA3 -0.300 3.660 3.960 0.000 0.000 0.251 32 G C -0.004 174.917 174.900 0.034 0.000 0.998 32 G CA 0.354 45.475 45.100 0.035 0.000 0.621 32 G HN 0.447 nan 8.290 nan 0.000 0.524 33 D N 0.035 120.454 120.400 0.032 0.000 2.264 33 D HA 0.581 5.221 4.640 0.000 0.000 0.249 33 D C 0.054 176.377 176.300 0.038 0.000 1.070 33 D CA -0.223 53.794 54.000 0.028 0.000 0.912 33 D CB 2.032 42.846 40.800 0.024 0.000 1.193 33 D HN 0.128 nan 8.370 nan 0.000 0.427 34 V N 3.041 122.969 119.914 0.025 0.000 2.384 34 V HA 0.460 4.580 4.120 0.000 0.000 0.287 34 V C -0.021 176.089 176.094 0.026 0.000 1.020 34 V CA -0.377 61.939 62.300 0.027 0.000 0.850 34 V CB 0.996 32.798 31.823 -0.034 0.000 0.987 34 V HN 0.379 nan 8.190 nan 0.000 0.436 35 R N 3.830 124.360 120.500 0.050 0.000 2.651 35 R HA 0.551 4.891 4.340 0.000 0.000 0.278 35 R C -0.828 175.510 176.300 0.063 0.000 1.010 35 R CA -1.064 55.065 56.100 0.048 0.000 0.896 35 R CB 2.726 33.054 30.300 0.047 0.000 1.211 35 R HN 0.634 nan 8.270 nan 0.000 0.456 36 R N 1.857 122.387 120.500 0.050 0.000 2.590 36 R HA 0.222 4.562 4.340 0.000 0.000 0.274 36 R C 0.332 176.670 176.300 0.064 0.000 1.061 36 R CA 0.036 56.167 56.100 0.052 0.000 1.081 36 R CB 0.330 30.650 30.300 0.033 0.000 0.984 36 R HN 0.390 nan 8.270 nan 0.000 0.448 37 I N 1.650 122.260 120.570 0.068 0.000 2.720 37 I HA -0.032 4.138 4.170 0.000 0.000 0.287 37 I C 0.837 176.957 176.117 0.005 0.000 1.090 37 I CA -0.363 60.975 61.300 0.064 0.000 1.384 37 I CB 0.563 38.593 38.000 0.050 0.000 1.420 37 I HN 0.526 nan 8.210 nan 0.000 0.575 38 N N 6.116 124.805 118.700 -0.019 0.000 3.050 38 N HA 0.325 5.065 4.740 0.000 0.000 0.289 38 N C -1.224 174.249 175.510 -0.063 0.000 1.209 38 N CA 0.242 53.273 53.050 -0.030 0.000 1.154 38 N CB -0.508 37.965 38.487 -0.023 0.000 1.444 38 N HN 0.413 nan 8.380 nan 0.000 0.529 39 L N 1.206 122.398 121.223 -0.053 0.000 2.409 39 L HA 0.618 4.958 4.340 0.000 0.000 0.255 39 L C -2.248 174.599 176.870 -0.038 0.000 1.027 39 L CA -2.188 52.615 54.840 -0.063 0.000 0.834 39 L CB 2.142 44.150 42.059 -0.085 0.000 1.426 39 L HN 0.128 nan 8.230 nan 0.000 0.411 40 P HA 0.240 nan 4.420 nan 0.000 0.274 40 P C -2.575 174.714 177.300 -0.018 0.000 1.231 40 P CA -1.171 61.914 63.100 -0.024 0.000 0.790 40 P CB -0.177 31.507 31.700 -0.026 0.000 0.951 41 P HA 0.068 nan 4.420 nan 0.000 0.267 41 P C -0.605 176.693 177.300 -0.004 0.000 1.200 41 P CA 0.417 63.517 63.100 -0.000 0.000 0.772 41 P CB 0.320 32.023 31.700 0.006 0.000 0.855 42 L N 2.905 124.128 121.223 0.000 0.000 2.261 42 L HA 0.235 4.575 4.340 0.000 0.000 0.289 42 L C 1.057 177.932 176.870 0.009 0.000 1.059 42 L CA -0.368 54.469 54.840 -0.006 0.000 0.816 42 L CB 0.212 42.262 42.059 -0.015 0.000 1.191 42 L HN 0.378 nan 8.230 nan 0.000 0.431 43 E N 0.781 120.985 120.200 0.007 0.000 2.409 43 E HA -0.086 4.264 4.350 0.000 0.000 0.257 43 E C 0.613 177.238 176.600 0.042 0.000 1.150 43 E CA -0.124 56.294 56.400 0.030 0.000 0.942 43 E CB 0.955 30.667 29.700 0.019 0.000 0.979 43 E HN 0.445 nan 8.360 nan 0.000 0.447 44 H N 2.475 121.539 119.070 -0.011 0.000 2.252 44 H HA -0.205 4.351 4.556 0.000 0.000 0.292 44 H C 1.466 176.788 175.328 -0.010 0.000 1.082 44 H CA 2.468 58.511 56.048 -0.009 0.000 1.229 44 H CB 0.198 29.947 29.762 -0.022 0.000 1.353 44 H HN 0.397 nan 8.280 nan 0.000 0.488 45 K N -0.154 120.167 120.400 -0.132 0.000 2.077 45 K HA -0.293 4.027 4.320 0.000 0.000 0.213 45 K C 2.435 178.938 176.600 -0.162 0.000 1.051 45 K CA 2.236 58.407 56.287 -0.193 0.000 0.929 45 K CB -0.248 32.204 32.500 -0.079 0.000 0.715 45 K HN 0.572 nan 8.250 nan 0.000 0.451 46 Q N 0.271 120.010 119.800 -0.102 0.000 1.993 46 Q HA -0.153 4.187 4.340 0.000 0.000 0.202 46 Q C 2.371 178.313 176.000 -0.097 0.000 0.984 46 Q CA 1.927 57.681 55.803 -0.080 0.000 0.837 46 Q CB -0.492 28.212 28.738 -0.056 0.000 0.902 46 Q HN 0.373 nan 8.270 nan 0.000 0.423 47 V N -0.448 119.406 119.914 -0.101 0.000 2.332 47 V HA -0.313 3.807 4.120 0.000 0.000 0.248 47 V C 2.285 178.295 176.094 -0.140 0.000 1.055 47 V CA 2.400 64.641 62.300 -0.098 0.000 1.038 47 V CB -0.871 30.912 31.823 -0.067 0.000 0.651 47 V HN 0.506 nan 8.190 nan 0.000 0.450 48 H N 1.111 119.982 119.070 -0.332 0.000 2.353 48 H HA -0.090 4.466 4.556 0.000 0.000 0.300 48 H C 2.257 177.384 175.328 -0.335 0.000 1.090 48 H CA 2.330 58.138 56.048 -0.400 0.000 1.327 48 H CB -0.247 29.131 29.762 -0.640 0.000 1.383 48 H HN 0.579 nan 8.280 nan 0.000 0.508 49 A N 1.601 124.365 122.820 -0.093 0.000 1.841 49 A HA -0.157 4.163 4.320 0.000 0.000 0.216 49 A C 2.948 180.479 177.584 -0.088 0.000 1.199 49 A CA 1.605 53.599 52.037 -0.072 0.000 0.621 49 A CB -1.227 17.744 19.000 -0.049 0.000 0.835 49 A HN 0.438 nan 8.150 nan 0.000 0.445 50 L N -0.524 120.643 121.223 -0.092 0.000 2.034 50 L HA -0.304 4.036 4.340 0.000 0.000 0.217 50 L C 2.581 179.395 176.870 -0.093 0.000 1.077 50 L CA 1.845 56.630 54.840 -0.092 0.000 0.769 50 L CB -0.614 41.386 42.059 -0.099 0.000 0.890 50 L HN 0.470 nan 8.230 nan 0.000 0.435 51 I N -1.858 118.645 120.570 -0.113 0.000 2.072 51 I HA -0.347 3.823 4.170 0.000 0.000 0.235 51 I C 2.472 178.538 176.117 -0.085 0.000 1.058 51 I CA 1.504 62.738 61.300 -0.110 0.000 1.320 51 I CB -0.551 37.312 38.000 -0.228 0.000 1.047 51 I HN 0.125 nan 8.210 nan 0.000 0.397 52 Y N 1.504 121.582 120.300 -0.369 0.000 2.181 52 Y HA -0.315 4.235 4.550 0.000 0.000 0.284 52 Y C 2.388 178.179 175.900 -0.183 0.000 1.179 52 Y CA 1.188 59.111 58.100 -0.296 0.000 1.179 52 Y CB -1.037 37.259 38.460 -0.274 0.000 0.973 52 Y HN 0.317 nan 8.280 nan 0.000 0.519 53 D N 0.066 120.469 120.400 0.005 0.000 2.271 53 D HA -0.158 4.482 4.640 0.000 0.000 0.207 53 D C 1.731 178.010 176.300 -0.035 0.000 0.983 53 D CA 1.762 55.753 54.000 -0.015 0.000 0.878 53 D CB -0.225 40.562 40.800 -0.022 0.000 0.920 53 D HN 0.599 nan 8.370 nan 0.000 0.479 54 I N -3.962 116.555 120.570 -0.088 0.000 4.082 54 I HA 0.213 4.383 4.170 0.000 0.000 0.337 54 I C 0.580 176.609 176.117 -0.147 0.000 1.352 54 I CA -0.284 60.973 61.300 -0.071 0.000 1.097 54 I CB 0.158 37.968 38.000 -0.317 0.000 1.048 54 I HN -0.275 nan 8.210 nan 0.000 0.393 55 M N 2.188 121.615 119.600 -0.290 0.000 2.494 55 M HA 0.361 4.841 4.480 0.000 0.000 0.300 55 M C -0.316 175.781 176.300 -0.338 0.000 1.189 55 M CA -0.586 54.399 55.300 -0.524 0.000 0.982 55 M CB 1.108 33.327 32.600 -0.636 0.000 1.534 55 M HN 0.224 nan 8.290 nan 0.000 0.488 56 N N -0.712 117.782 118.700 -0.344 0.000 2.592 56 N HA 0.319 5.060 4.740 0.000 0.000 0.292 56 N C -0.390 175.001 175.510 -0.199 0.000 1.260 56 N CA -0.676 52.249 53.050 -0.209 0.000 0.910 56 N CB 0.215 38.612 38.487 -0.149 0.000 1.257 56 N HN 0.422 nan 8.380 nan 0.000 0.569 57 D N 0.272 120.597 120.400 -0.126 0.000 2.156 57 D HA -0.220 4.420 4.640 0.000 0.000 0.190 57 D C 1.395 177.640 176.300 -0.091 0.000 0.998 57 D CA 1.821 55.764 54.000 -0.096 0.000 0.842 57 D CB -0.291 40.478 40.800 -0.052 0.000 0.974 57 D HN 0.677 nan 8.370 nan 0.000 0.447 58 K N 0.153 120.511 120.400 -0.069 0.000 2.013 58 K HA -0.315 4.005 4.320 0.000 0.000 0.225 58 K C 2.249 178.818 176.600 -0.052 0.000 1.056 58 K CA 2.205 58.466 56.287 -0.043 0.000 0.971 58 K CB -0.186 32.288 32.500 -0.043 0.000 0.731 58 K HN 0.206 nan 8.250 nan 0.000 0.450 59 Q N -0.261 119.464 119.800 -0.126 0.000 2.096 59 Q HA -0.229 4.111 4.340 0.000 0.000 0.208 59 Q C 2.252 178.178 176.000 -0.123 0.000 0.993 59 Q CA 1.925 57.632 55.803 -0.160 0.000 0.862 59 Q CB -0.242 28.234 28.738 -0.436 0.000 0.915 59 Q HN 0.295 nan 8.270 nan 0.000 0.416 60 R N 0.718 121.079 120.500 -0.232 0.000 2.120 60 R HA -0.107 4.233 4.340 0.000 0.000 0.234 60 R C 2.170 178.451 176.300 -0.033 0.000 1.123 60 R CA 1.227 57.162 56.100 -0.275 0.000 0.975 60 R CB -0.067 29.986 30.300 -0.412 0.000 0.866 60 R HN 0.231 nan 8.270 nan 0.000 0.446 61 K N 0.281 120.683 120.400 0.004 0.000 2.001 61 K HA -0.112 4.208 4.320 0.000 0.000 0.208 61 K C 1.647 178.351 176.600 0.174 0.000 1.048 61 K CA 1.508 57.840 56.287 0.075 0.000 0.932 61 K CB -0.063 32.474 32.500 0.061 0.000 0.715 61 K HN 0.109 nan 8.250 nan 0.000 0.437 62 D N 0.954 121.489 120.400 0.225 0.000 2.088 62 D HA -0.215 4.425 4.640 0.000 0.000 0.191 62 D C 1.718 178.269 176.300 0.418 0.000 0.992 62 D CA 1.124 55.373 54.000 0.415 0.000 0.831 62 D CB -0.698 40.217 40.800 0.191 0.000 0.973 62 D HN 0.083 nan 8.370 nan 0.000 0.447 63 F N 1.675 121.717 119.950 0.153 0.000 2.106 63 F HA -0.306 4.221 4.527 0.000 0.000 0.299 63 F C 2.169 178.070 175.800 0.168 0.000 1.082 63 F CA 1.925 60.014 58.000 0.149 0.000 1.244 63 F CB 0.115 39.160 39.000 0.076 0.000 0.997 63 F HN 0.010 nan 8.300 nan 0.000 0.486 64 E N -0.620 119.680 120.200 0.167 0.000 2.122 64 E HA -0.144 4.206 4.350 0.000 0.000 0.190 64 E C 2.120 178.689 176.600 -0.051 0.000 0.977 64 E CA 0.914 57.343 56.400 0.049 0.000 0.820 64 E CB -0.223 29.568 29.700 0.152 0.000 0.770 64 E HN 0.559 nan 8.360 nan 0.000 0.462 65 E N -0.002 120.168 120.200 -0.049 0.000 2.072 65 E HA -0.100 4.250 4.350 0.000 0.000 0.191 65 E C 0.916 177.186 176.600 -0.549 0.000 0.985 65 E CA 0.925 57.110 56.400 -0.360 0.000 0.801 65 E CB 0.118 29.470 29.700 -0.580 0.000 0.750 65 E HN 0.239 nan 8.360 nan 0.000 0.452 66 F N -0.419 119.508 119.950 -0.038 0.000 2.683 66 F HA 0.287 4.814 4.527 0.000 0.000 0.306 66 F C 0.765 176.520 175.800 -0.075 0.000 1.102 66 F CA -0.144 57.834 58.000 -0.036 0.000 1.244 66 F CB 0.338 39.336 39.000 -0.003 0.000 1.029 66 F HN -0.119 nan 8.300 nan 0.000 0.545 67 L N -0.041 121.147 121.223 -0.057 0.000 4.914 67 L HA -0.330 4.010 4.340 0.000 0.000 0.443 67 L C 0.081 176.830 176.870 -0.201 0.000 1.095 67 L CA 1.511 56.210 54.840 -0.235 0.000 0.975 67 L CB -1.970 40.026 42.059 -0.105 0.000 1.914 67 L HN 0.500 nan 8.230 nan 0.000 0.837 68 E N -1.722 118.505 120.200 0.045 0.000 2.407 68 E HA 0.732 5.082 4.350 0.000 0.000 0.279 68 E C -0.642 176.130 176.600 0.288 0.000 1.012 68 E CA -0.462 56.083 56.400 0.241 0.000 0.800 68 E CB 2.786 32.618 29.700 0.221 0.000 1.276 68 E HN -0.059 nan 8.360 nan 0.000 0.452 69 T N 0.091 114.849 114.554 0.340 0.000 2.830 69 T HA 0.301 4.651 4.350 0.000 0.000 0.322 69 T C -1.999 172.814 174.700 0.189 0.000 1.501 69 T CA -0.638 61.602 62.100 0.234 0.000 1.036 69 T CB 1.728 70.763 68.868 0.279 0.000 1.379 69 T HN 0.511 nan 8.240 nan 0.000 0.493 70 D N 1.439 121.916 120.400 0.128 0.000 2.433 70 D HA 0.795 5.435 4.640 0.000 0.000 0.236 70 D C -0.762 175.646 176.300 0.180 0.000 1.026 70 D CA 0.019 54.042 54.000 0.039 0.000 0.884 70 D CB 1.995 42.780 40.800 -0.025 0.000 1.384 70 D HN 0.559 nan 8.370 nan 0.000 0.477 71 F N -1.785 118.143 119.950 -0.036 0.000 2.799 71 F HA 0.386 4.913 4.527 0.000 0.000 0.316 71 F C -1.013 174.799 175.800 0.020 0.000 1.155 71 F CA -1.150 56.843 58.000 -0.011 0.000 0.916 71 F CB 0.658 39.651 39.000 -0.011 0.000 1.294 71 F HN 0.194 nan 8.300 nan 0.000 0.447 72 S N 1.034 116.861 115.700 0.211 0.000 2.690 72 S HA 0.875 5.345 4.470 0.000 0.000 0.291 72 S C -1.325 173.527 174.600 0.422 0.000 1.138 72 S CA -0.533 57.758 58.200 0.152 0.000 1.013 72 S CB 2.178 65.443 63.200 0.107 0.000 1.053 72 S HN 1.278 nan 8.310 nan 0.000 0.539 73 F N 0.307 120.379 119.950 0.204 0.000 2.604 73 F HA 0.554 5.081 4.527 0.000 0.000 0.316 73 F C -0.994 174.984 175.800 0.296 0.000 1.136 73 F CA -0.516 57.659 58.000 0.290 0.000 0.989 73 F CB 1.655 40.875 39.000 0.367 0.000 1.258 73 F HN 0.895 nan 8.300 nan 0.000 0.451 74 E N 4.655 124.512 120.200 -0.572 0.000 2.183 74 E HA 0.628 4.978 4.350 0.000 0.000 0.271 74 E C -1.835 174.473 176.600 -0.486 0.000 0.919 74 E CA -0.872 55.324 56.400 -0.340 0.000 0.781 74 E CB 2.041 31.625 29.700 -0.193 0.000 1.140 74 E HN 0.533 nan 8.360 nan 0.000 0.402 75 V N 7.838 127.713 119.914 -0.065 0.000 2.294 75 V HA 0.179 4.299 4.120 0.000 0.000 0.272 75 V C -1.391 174.704 176.094 0.003 0.000 1.027 75 V CA -1.504 60.810 62.300 0.025 0.000 0.823 75 V CB 0.934 32.911 31.823 0.257 0.000 1.030 75 V HN 0.780 nan 8.190 nan 0.000 0.457 76 P HA -0.224 nan 4.420 nan 0.000 0.214 76 P C 1.545 178.837 177.300 -0.013 0.000 1.164 76 P CA 2.272 65.352 63.100 -0.032 0.000 0.942 76 P CB 0.179 31.865 31.700 -0.023 0.000 0.791 77 G N -1.310 107.492 108.800 0.005 0.000 2.484 77 G HA2 -0.012 3.948 3.960 0.000 0.000 0.218 77 G HA3 -0.012 3.948 3.960 0.000 0.000 0.218 77 G C 1.549 176.454 174.900 0.010 0.000 1.130 77 G CA 0.573 45.677 45.100 0.007 0.000 0.784 77 G HN 0.251 nan 8.290 nan 0.000 0.543 78 V N 0.074 120.005 119.914 0.028 0.000 2.543 78 V HA 0.651 4.771 4.120 0.000 0.000 0.232 78 V C 1.034 177.123 176.094 -0.008 0.000 1.087 78 V CA 1.317 63.642 62.300 0.042 0.000 1.113 78 V CB -0.220 31.673 31.823 0.117 0.000 0.779 78 V HN 0.573 nan 8.190 nan 0.000 0.495 79 A N -0.684 122.123 122.820 -0.021 0.000 2.515 79 A HA 0.667 4.987 4.320 0.000 0.000 0.292 79 A C -1.207 176.199 177.584 -0.297 0.000 1.065 79 A CA -0.866 51.046 52.037 -0.209 0.000 0.641 79 A CB 0.841 19.626 19.000 -0.359 0.000 1.306 79 A HN 0.299 nan 8.150 nan 0.000 0.441 80 R N -0.523 119.748 120.500 -0.381 0.000 2.500 80 R HA 0.723 5.063 4.340 0.000 0.000 0.277 80 R C -1.594 174.403 176.300 -0.505 0.000 1.026 80 R CA -0.105 55.843 56.100 -0.253 0.000 1.058 80 R CB 0.736 30.953 30.300 -0.139 0.000 1.078 80 R HN 0.467 nan 8.270 nan 0.000 0.509 81 F N 0.178 120.188 119.950 0.100 0.000 2.556 81 F HA 0.426 4.953 4.527 0.000 0.000 0.314 81 F C 0.278 176.089 175.800 0.018 0.000 1.106 81 F CA -1.047 57.020 58.000 0.111 0.000 0.911 81 F CB 1.971 41.146 39.000 0.292 0.000 1.190 81 F HN 0.164 nan 8.300 nan 0.000 0.448 82 R N 1.659 122.219 120.500 0.100 0.000 2.202 82 R HA 0.628 4.968 4.340 0.000 0.000 0.334 82 R C -1.343 174.841 176.300 -0.192 0.000 1.036 82 R CA -0.344 55.726 56.100 -0.049 0.000 0.878 82 R CB 1.132 31.401 30.300 -0.053 0.000 1.067 82 R HN 0.447 nan 8.270 nan 0.000 0.457 83 V N 4.530 124.166 119.914 -0.464 0.000 2.409 83 V HA 0.289 4.409 4.120 0.000 0.000 0.291 83 V C -0.393 175.256 176.094 -0.742 0.000 1.020 83 V CA -0.866 60.915 62.300 -0.865 0.000 0.848 83 V CB 1.525 32.505 31.823 -1.406 0.000 0.990 83 V HN 0.718 nan 8.190 nan 0.000 0.430 84 N N 3.712 122.126 118.700 -0.477 0.000 2.407 84 N HA 0.648 5.388 4.740 0.000 0.000 0.277 84 N C -0.682 174.813 175.510 -0.026 0.000 0.995 84 N CA -0.219 52.726 53.050 -0.175 0.000 0.903 84 N CB 2.221 40.684 38.487 -0.040 0.000 1.218 84 N HN 0.747 nan 8.380 nan 0.000 0.487 85 A N 3.179 126.051 122.820 0.086 0.000 2.324 85 A HA 0.779 5.099 4.320 0.000 0.000 0.330 85 A C -0.988 176.914 177.584 0.530 0.000 1.165 85 A CA -0.492 51.636 52.037 0.151 0.000 0.813 85 A CB 0.297 19.247 19.000 -0.084 0.000 1.197 85 A HN 0.684 nan 8.150 nan 0.000 0.484 86 F N -0.502 119.701 119.950 0.422 0.000 2.779 86 F HA 0.683 5.210 4.527 0.000 0.000 0.316 86 F C -1.088 174.915 175.800 0.338 0.000 1.164 86 F CA -1.376 56.830 58.000 0.343 0.000 0.924 86 F CB 0.979 40.080 39.000 0.169 0.000 1.348 86 F HN 0.436 nan 8.300 nan 0.000 0.467 87 N N 0.379 119.278 118.700 0.332 0.000 2.361 87 N HA 0.637 5.377 4.740 0.000 0.000 0.302 87 N C -1.513 174.186 175.510 0.315 0.000 1.074 87 N CA -0.751 52.421 53.050 0.203 0.000 0.850 87 N CB 2.007 40.551 38.487 0.095 0.000 1.228 87 N HN 0.688 nan 8.380 nan 0.000 0.491 88 Q N -0.099 119.836 119.800 0.224 0.000 2.668 88 Q HA 0.451 4.791 4.340 0.000 0.000 0.298 88 Q C 0.066 176.133 176.000 0.112 0.000 1.071 88 Q CA -0.928 55.012 55.803 0.227 0.000 0.789 88 Q CB 0.454 29.391 28.738 0.332 0.000 1.497 88 Q HN 0.365 nan 8.270 nan 0.000 0.460 89 N N -0.252 118.501 118.700 0.089 0.000 2.247 89 N HA -0.196 4.544 4.740 0.000 0.000 0.189 89 N C 0.889 176.410 175.510 0.019 0.000 1.009 89 N CA 1.697 54.772 53.050 0.042 0.000 0.872 89 N CB 0.187 38.697 38.487 0.038 0.000 0.980 89 N HN 0.531 nan 8.380 nan 0.000 0.436 90 R N -1.412 119.111 120.500 0.039 0.000 2.312 90 R HA 0.300 4.640 4.340 0.000 0.000 0.205 90 R C 0.617 176.923 176.300 0.010 0.000 0.904 90 R CA 0.409 56.523 56.100 0.025 0.000 1.052 90 R CB 0.627 30.959 30.300 0.052 0.000 1.014 90 R HN 0.272 nan 8.270 nan 0.000 0.503 91 G N 0.129 108.936 108.800 0.012 0.000 2.250 91 G HA2 0.062 4.022 3.960 0.000 0.000 0.252 91 G HA3 0.062 4.022 3.960 0.000 0.000 0.252 91 G C -1.253 173.795 174.900 0.246 0.000 1.325 91 G CA -0.533 44.590 45.100 0.038 0.000 1.091 91 G HN 0.228 nan 8.290 nan 0.000 0.476 92 A N -0.646 122.483 122.820 0.515 0.000 2.406 92 A HA 0.786 5.106 4.320 0.000 0.000 0.243 92 A C 0.821 178.350 177.584 -0.091 0.000 1.082 92 A CA 1.205 53.371 52.037 0.215 0.000 0.786 92 A CB 0.489 19.573 19.000 0.139 0.000 1.029 92 A HN 2.475 nan 8.150 nan 0.000 0.495 93 G N -1.407 107.124 108.800 -0.448 0.000 2.746 93 G HA2 0.757 4.717 3.960 0.000 0.000 0.297 93 G HA3 0.757 4.717 3.960 0.000 0.000 0.297 93 G C -0.993 173.372 174.900 -0.892 0.000 1.426 93 G CA 0.245 44.823 45.100 -0.871 0.000 0.989 93 G HN 1.829 nan 8.290 nan 0.000 0.520 94 A N 0.150 122.800 122.820 -0.284 0.000 2.517 94 A HA 0.825 5.145 4.320 0.000 0.000 0.297 94 A C -1.437 176.207 177.584 0.098 0.000 1.050 94 A CA -0.558 51.435 52.037 -0.073 0.000 0.694 94 A CB 1.985 20.930 19.000 -0.091 0.000 1.277 94 A HN 2.112 nan 8.150 nan 0.000 0.400 95 V N 2.558 122.455 119.914 -0.027 0.000 2.588 95 V HA 0.836 4.956 4.120 0.000 0.000 0.304 95 V C -1.780 174.137 176.094 -0.296 0.000 1.042 95 V CA -0.784 61.442 62.300 -0.124 0.000 0.877 95 V CB 1.241 32.961 31.823 -0.171 0.000 0.996 95 V HN 0.714 nan 8.190 nan 0.000 0.425 96 F N 6.255 126.080 119.950 -0.208 0.000 2.402 96 F HA 0.626 5.154 4.527 0.000 0.000 0.355 96 F C 0.700 176.512 175.800 0.019 0.000 1.123 96 F CA -0.632 57.308 58.000 -0.101 0.000 1.021 96 F CB 1.583 40.461 39.000 -0.203 0.000 1.160 96 F HN 0.291 nan 8.300 nan 0.000 0.451 97 R N 1.707 122.311 120.500 0.174 0.000 2.229 97 R HA 0.303 4.643 4.340 0.000 0.000 0.332 97 R C -0.096 176.324 176.300 0.200 0.000 0.989 97 R CA -0.626 55.561 56.100 0.145 0.000 0.842 97 R CB 1.245 31.564 30.300 0.032 0.000 1.119 97 R HN 0.656 nan 8.270 nan 0.000 0.456 98 T N 0.881 115.543 114.554 0.180 0.000 2.901 98 T HA 0.288 4.638 4.350 0.000 0.000 0.301 98 T C 0.561 175.139 174.700 -0.203 0.000 1.012 98 T CA -0.415 61.609 62.100 -0.125 0.000 1.135 98 T CB 0.557 69.378 68.868 -0.078 0.000 0.936 98 T HN 0.352 nan 8.240 nan 0.000 0.539 99 I N 4.463 124.836 120.570 -0.327 0.000 2.331 99 I HA 0.307 4.477 4.170 0.000 0.000 0.292 99 I C -1.988 173.941 176.117 -0.313 0.000 0.998 99 I CA -2.872 58.258 61.300 -0.282 0.000 1.267 99 I CB 1.303 39.157 38.000 -0.243 0.000 1.386 99 I HN 0.448 nan 8.210 nan 0.000 0.476 100 P HA -0.041 nan 4.420 nan 0.000 0.255 100 P C 0.305 177.465 177.300 -0.233 0.000 1.161 100 P CA 0.406 63.278 63.100 -0.380 0.000 0.768 100 P CB 0.404 31.512 31.700 -0.987 0.000 0.746 101 S N 2.305 117.928 115.700 -0.129 0.000 2.371 101 S HA -0.039 4.431 4.470 0.000 0.000 0.221 101 S C 0.874 175.469 174.600 -0.009 0.000 1.036 101 S CA 0.693 58.844 58.200 -0.080 0.000 0.965 101 S CB -0.225 62.925 63.200 -0.084 0.000 0.845 101 S HN 0.281 nan 8.310 nan 0.000 0.475 102 K N 2.634 123.048 120.400 0.024 0.000 2.234 102 K HA 0.375 4.695 4.320 0.000 0.000 0.282 102 K C -1.108 175.556 176.600 0.107 0.000 1.039 102 K CA -0.464 55.845 56.287 0.037 0.000 0.928 102 K CB 0.956 33.464 32.500 0.014 0.000 1.039 102 K HN 0.006 nan 8.250 nan 0.000 0.470 103 V N 7.089 127.008 119.914 0.009 0.000 2.287 103 V HA 0.126 4.246 4.120 0.000 0.000 0.246 103 V C 0.300 176.274 176.094 -0.200 0.000 1.165 103 V CA -0.483 61.739 62.300 -0.130 0.000 1.088 103 V CB -0.532 31.047 31.823 -0.406 0.000 1.242 103 V HN 0.648 nan 8.190 nan 0.000 0.497 104 L N 5.315 126.441 121.223 -0.163 0.000 2.334 104 L HA 0.597 4.937 4.340 0.000 0.000 0.277 104 L C 0.875 177.647 176.870 -0.165 0.000 1.075 104 L CA -0.227 54.540 54.840 -0.121 0.000 0.804 104 L CB 1.987 44.022 42.059 -0.039 0.000 1.174 104 L HN 0.693 nan 8.230 nan 0.000 0.438 105 T N 1.320 115.804 114.554 -0.116 0.000 2.788 105 T HA 0.142 4.492 4.350 0.000 0.000 0.280 105 T C 0.921 175.550 174.700 -0.118 0.000 0.984 105 T CA -0.374 61.661 62.100 -0.110 0.000 0.972 105 T CB 1.105 69.932 68.868 -0.069 0.000 1.039 105 T HN 0.857 nan 8.240 nan 0.000 0.530 106 M N -0.105 119.429 119.600 -0.110 0.000 2.288 106 M HA 0.031 4.511 4.480 0.000 0.000 0.266 106 M C 2.354 178.587 176.300 -0.111 0.000 1.072 106 M CA 1.251 56.463 55.300 -0.147 0.000 1.132 106 M CB -0.193 32.322 32.600 -0.142 0.000 1.386 106 M HN 0.781 nan 8.290 nan 0.000 0.432 107 E N 0.166 120.325 120.200 -0.068 0.000 2.028 107 E HA -0.213 4.137 4.350 0.000 0.000 0.191 107 E C 1.725 178.299 176.600 -0.044 0.000 0.988 107 E CA 1.410 57.783 56.400 -0.045 0.000 0.799 107 E CB -0.201 29.482 29.700 -0.028 0.000 0.755 107 E HN 0.585 nan 8.360 nan 0.000 0.447 108 E N 0.501 120.674 120.200 -0.047 0.000 2.233 108 E HA -0.202 4.148 4.350 0.000 0.000 0.199 108 E C 1.835 178.411 176.600 -0.040 0.000 1.004 108 E CA 0.859 57.236 56.400 -0.039 0.000 0.819 108 E CB -0.121 29.554 29.700 -0.042 0.000 0.738 108 E HN 0.277 nan 8.360 nan 0.000 0.478 109 L N -0.653 120.531 121.223 -0.064 0.000 2.607 109 L HA 0.226 4.566 4.340 0.000 0.000 0.228 109 L C 1.249 178.093 176.870 -0.043 0.000 1.123 109 L CA 0.093 54.896 54.840 -0.062 0.000 0.890 109 L CB 0.049 42.039 42.059 -0.115 0.000 1.103 109 L HN 0.152 nan 8.230 nan 0.000 0.468 110 G N 1.190 109.969 108.800 -0.035 0.000 2.283 110 G HA2 -0.319 3.641 3.960 0.000 0.000 0.280 110 G HA3 -0.319 3.641 3.960 0.000 0.000 0.280 110 G C 0.176 175.081 174.900 0.008 0.000 1.029 110 G CA 0.254 45.351 45.100 -0.005 0.000 0.840 110 G HN 0.325 nan 8.290 nan 0.000 0.505 111 M N 0.270 119.831 119.600 -0.065 0.000 2.249 111 M HA 0.538 5.018 4.480 0.000 0.000 0.351 111 M C 1.178 177.554 176.300 0.126 0.000 1.180 111 M CA 0.334 55.610 55.300 -0.041 0.000 1.127 111 M CB 1.244 33.481 32.600 -0.605 0.000 1.546 111 M HN 0.218 nan 8.290 nan 0.000 0.461 112 G N 0.340 109.330 108.800 0.317 0.000 2.613 112 G HA2 0.278 4.238 3.960 0.000 0.000 0.303 112 G HA3 0.278 4.238 3.960 0.000 0.000 0.303 112 G C 0.484 175.429 174.900 0.075 0.000 1.312 112 G CA -0.494 44.683 45.100 0.128 0.000 1.036 112 G HN 0.744 nan 8.290 nan 0.000 0.513 113 E N -0.624 119.565 120.200 -0.018 0.000 2.187 113 E HA -0.186 4.164 4.350 0.000 0.000 0.199 113 E C 2.541 179.082 176.600 -0.098 0.000 1.004 113 E CA 0.965 57.327 56.400 -0.063 0.000 0.813 113 E CB -0.657 29.014 29.700 -0.049 0.000 0.736 113 E HN 0.211 nan 8.360 nan 0.000 0.468 114 V N 0.481 120.301 119.914 -0.158 0.000 2.282 114 V HA -0.298 3.822 4.120 0.000 0.000 0.249 114 V C 2.017 177.939 176.094 -0.286 0.000 1.057 114 V CA 1.865 64.004 62.300 -0.268 0.000 1.032 114 V CB -0.476 31.084 31.823 -0.438 0.000 0.645 114 V HN 0.142 nan 8.190 nan 0.000 0.447 115 F N 0.496 120.362 119.950 -0.140 0.000 2.075 115 F HA -0.174 4.353 4.527 0.000 0.000 0.297 115 F C 2.451 178.141 175.800 -0.183 0.000 1.113 115 F CA 2.293 60.202 58.000 -0.152 0.000 1.218 115 F CB -0.576 38.310 39.000 -0.190 0.000 0.984 115 F HN 0.107 nan 8.300 nan 0.000 0.472 116 K N 0.321 120.627 120.400 -0.157 0.000 2.001 116 K HA -0.237 4.083 4.320 0.000 0.000 0.214 116 K C 2.102 178.688 176.600 -0.023 0.000 1.050 116 K CA 1.817 57.851 56.287 -0.422 0.000 0.934 116 K CB -0.573 31.554 32.500 -0.623 0.000 0.718 116 K HN 0.195 nan 8.250 nan 0.000 0.443 117 R N 0.776 121.259 120.500 -0.027 0.000 2.133 117 R HA -0.204 4.136 4.340 0.000 0.000 0.245 117 R C 2.440 178.761 176.300 0.034 0.000 1.137 117 R CA 1.983 58.091 56.100 0.013 0.000 0.947 117 R CB -0.812 29.471 30.300 -0.028 0.000 0.865 117 R HN 0.059 nan 8.270 nan 0.000 0.437 118 V N 0.472 120.391 119.914 0.009 0.000 2.255 118 V HA -0.278 3.842 4.120 0.000 0.000 0.247 118 V C 2.129 178.280 176.094 0.095 0.000 1.051 118 V CA 2.245 64.557 62.300 0.019 0.000 1.018 118 V CB -0.464 31.360 31.823 0.002 0.000 0.641 118 V HN 0.387 nan 8.190 nan 0.000 0.445 119 S N -0.452 115.371 115.700 0.205 0.000 2.440 119 S HA -0.218 4.252 4.470 0.000 0.000 0.240 119 S C 1.542 176.327 174.600 0.308 0.000 1.014 119 S CA 1.415 59.833 58.200 0.363 0.000 0.980 119 S CB -0.354 63.136 63.200 0.483 0.000 0.775 119 S HN 0.637 nan 8.310 nan 0.000 0.499 120 D N 1.307 121.848 120.400 0.235 0.000 2.348 120 D HA 0.058 4.698 4.640 0.000 0.000 0.211 120 D C 0.728 177.099 176.300 0.120 0.000 0.998 120 D CA 0.174 54.288 54.000 0.190 0.000 0.873 120 D CB -0.005 40.906 40.800 0.185 0.000 0.925 120 D HN 0.370 nan 8.370 nan 0.000 0.524 121 V N 0.888 120.850 119.914 0.080 0.000 2.752 121 V HA -0.037 4.083 4.120 0.000 0.000 0.306 121 V C -1.035 175.092 176.094 0.055 0.000 1.099 121 V CA -0.815 61.509 62.300 0.040 0.000 1.240 121 V CB 0.206 32.025 31.823 -0.008 0.000 0.887 121 V HN -0.070 nan 8.190 nan 0.000 0.499 122 P HA -0.061 nan 4.420 nan 0.000 0.218 122 P C 0.379 177.698 177.300 0.032 0.000 1.149 122 P CA 1.420 64.552 63.100 0.053 0.000 0.817 122 P CB 0.164 31.886 31.700 0.036 0.000 0.785 123 R N -2.712 117.793 120.500 0.008 0.000 2.826 123 R HA 0.548 4.888 4.340 0.000 0.000 0.269 123 R C -0.511 175.768 176.300 -0.035 0.000 1.031 123 R CA -0.107 55.990 56.100 -0.004 0.000 0.900 123 R CB 0.411 30.700 30.300 -0.019 0.000 1.318 123 R HN 0.128 nan 8.270 nan 0.000 0.447 124 G N -0.070 108.707 108.800 -0.038 0.000 2.447 124 G HA2 0.087 4.047 3.960 0.000 0.000 0.220 124 G HA3 0.087 4.047 3.960 0.000 0.000 0.220 124 G C -1.974 172.870 174.900 -0.093 0.000 1.261 124 G CA -0.263 44.800 45.100 -0.061 0.000 1.000 124 G HN 0.657 nan 8.290 nan 0.000 0.515 125 L N -0.233 120.923 121.223 -0.112 0.000 2.341 125 L HA 0.845 5.185 4.340 0.000 0.000 0.278 125 L C -0.269 176.479 176.870 -0.204 0.000 1.005 125 L CA -0.861 53.895 54.840 -0.140 0.000 0.818 125 L CB 1.939 43.947 42.059 -0.085 0.000 1.259 125 L HN 0.835 nan 8.230 nan 0.000 0.418 126 V N 6.331 126.058 119.914 -0.312 0.000 2.483 126 V HA 0.482 4.602 4.120 0.000 0.000 0.297 126 V C -0.477 175.521 176.094 -0.160 0.000 1.027 126 V CA -0.518 61.590 62.300 -0.321 0.000 0.855 126 V CB 1.852 33.282 31.823 -0.655 0.000 0.995 126 V HN 0.579 nan 8.190 nan 0.000 0.424 127 L N 5.563 126.746 121.223 -0.067 0.000 2.305 127 L HA 0.628 4.968 4.340 0.000 0.000 0.284 127 L C -0.716 176.174 176.870 0.033 0.000 1.013 127 L CA -0.797 54.038 54.840 -0.007 0.000 0.819 127 L CB 2.040 44.088 42.059 -0.018 0.000 1.227 127 L HN 0.335 nan 8.230 nan 0.000 0.417 128 V N 2.237 122.193 119.914 0.071 0.000 2.313 128 V HA 0.376 4.497 4.120 0.000 0.000 0.278 128 V C 0.444 176.563 176.094 0.042 0.000 1.017 128 V CA -0.384 61.969 62.300 0.089 0.000 0.823 128 V CB 1.421 33.324 31.823 0.133 0.000 1.010 128 V HN 0.896 nan 8.190 nan 0.000 0.443 129 T N 1.490 116.063 114.554 0.032 0.000 2.938 129 T HA 0.973 5.323 4.350 0.000 0.000 0.285 129 T C -0.018 174.690 174.700 0.014 0.000 1.028 129 T CA -0.311 61.784 62.100 -0.009 0.000 1.005 129 T CB 2.191 71.055 68.868 -0.008 0.000 1.157 129 T HN 1.466 nan 8.240 nan 0.000 0.550 130 G N 0.872 109.672 108.800 0.000 0.000 2.343 130 G HA2 0.447 4.407 3.960 0.000 0.000 0.298 130 G HA3 0.447 4.407 3.960 0.000 0.000 0.298 130 G C -3.619 171.350 174.900 0.116 0.000 1.644 130 G CA -0.852 44.277 45.100 0.049 0.000 0.958 130 G HN 0.725 nan 8.290 nan 0.000 0.702 131 P HA 0.389 nan 4.420 nan 0.000 0.281 131 P C 0.694 178.139 177.300 0.241 0.000 1.264 131 P CA -0.148 63.116 63.100 0.274 0.000 0.824 131 P CB 0.675 32.446 31.700 0.119 0.000 1.092 132 T N -1.593 113.095 114.554 0.223 0.000 2.819 132 T HA 0.256 4.606 4.350 0.000 0.000 0.282 132 T C 1.250 176.000 174.700 0.084 0.000 1.013 132 T CA 0.782 62.961 62.100 0.131 0.000 1.159 132 T CB -0.883 68.003 68.868 0.029 0.000 1.007 132 T HN 0.890 nan 8.240 nan 0.000 0.514 133 G N 2.479 111.328 108.800 0.082 0.000 2.612 133 G HA2 -0.273 3.687 3.960 0.000 0.000 0.200 133 G HA3 -0.273 3.687 3.960 0.000 0.000 0.200 133 G C 0.953 175.888 174.900 0.058 0.000 1.053 133 G CA 0.317 45.453 45.100 0.060 0.000 0.707 133 G HN 1.653 nan 8.290 nan 0.000 0.497 134 S N 1.561 117.300 115.700 0.065 0.000 2.710 134 S HA 0.440 4.911 4.470 0.000 0.000 0.224 134 S C 1.759 176.397 174.600 0.062 0.000 0.948 134 S CA 1.069 59.298 58.200 0.049 0.000 0.949 134 S CB -0.057 63.167 63.200 0.041 0.000 0.778 134 S HN 2.170 nan 8.310 nan 0.000 0.498 135 G N 2.718 111.566 108.800 0.080 0.000 2.379 135 G HA2 -0.356 3.604 3.960 0.000 0.000 0.281 135 G HA3 -0.356 3.604 3.960 0.000 0.000 0.281 135 G C 0.788 175.759 174.900 0.118 0.000 0.855 135 G CA 0.956 46.121 45.100 0.108 0.000 1.105 135 G HN 0.728 nan 8.290 nan 0.000 0.482 136 K N 0.280 120.741 120.400 0.102 0.000 2.044 136 K HA -0.141 4.179 4.320 0.000 0.000 0.210 136 K C 2.655 179.315 176.600 0.100 0.000 1.049 136 K CA 1.485 57.831 56.287 0.099 0.000 0.927 136 K CB -0.459 32.089 32.500 0.080 0.000 0.713 136 K HN 0.297 nan 8.250 nan 0.000 0.443 137 S N 0.911 116.701 115.700 0.150 0.000 2.414 137 S HA -0.285 4.185 4.470 0.000 0.000 0.241 137 S C 2.061 176.757 174.600 0.160 0.000 1.079 137 S CA 2.195 60.544 58.200 0.247 0.000 1.087 137 S CB -0.844 62.612 63.200 0.427 0.000 0.927 137 S HN 0.431 nan 8.310 nan 0.000 0.456 138 T N 1.658 116.323 114.554 0.186 0.000 2.652 138 T HA -0.132 4.218 4.350 0.000 0.000 0.267 138 T C 2.103 176.668 174.700 -0.225 0.000 1.039 138 T CA 1.935 63.992 62.100 -0.073 0.000 1.153 138 T CB -0.794 68.141 68.868 0.111 0.000 0.863 138 T HN 0.536 nan 8.240 nan 0.000 0.428 139 T N 2.341 116.831 114.554 -0.106 0.000 2.674 139 T HA 0.012 4.362 4.350 0.000 0.000 0.265 139 T C 1.986 176.583 174.700 -0.172 0.000 1.039 139 T CA 0.861 62.853 62.100 -0.179 0.000 1.150 139 T CB -0.585 68.213 68.868 -0.117 0.000 0.864 139 T HN 0.179 nan 8.240 nan 0.000 0.427 140 L N 0.661 121.833 121.223 -0.086 0.000 1.978 140 L HA -0.263 4.077 4.340 0.000 0.000 0.218 140 L C 2.996 179.764 176.870 -0.171 0.000 1.075 140 L CA 1.755 56.547 54.840 -0.080 0.000 0.767 140 L CB -0.729 41.316 42.059 -0.023 0.000 0.890 140 L HN 0.305 nan 8.230 nan 0.000 0.434 141 A N -0.446 122.216 122.820 -0.262 0.000 1.884 141 A HA -0.332 3.988 4.320 0.000 0.000 0.219 141 A C 2.431 179.878 177.584 -0.228 0.000 1.197 141 A CA 2.392 54.244 52.037 -0.307 0.000 0.637 141 A CB -1.052 17.321 19.000 -1.046 0.000 0.827 141 A HN 0.555 nan 8.150 nan 0.000 0.450 142 A N -0.913 121.727 122.820 -0.299 0.000 1.908 142 A HA -0.162 4.158 4.320 0.000 0.000 0.218 142 A C 2.288 179.806 177.584 -0.109 0.000 1.181 142 A CA 2.017 53.922 52.037 -0.220 0.000 0.627 142 A CB -0.556 18.287 19.000 -0.262 0.000 0.818 142 A HN 0.578 nan 8.150 nan 0.000 0.445 143 M N -0.731 118.808 119.600 -0.103 0.000 2.086 143 M HA -0.084 4.397 4.480 0.000 0.000 0.261 143 M C 2.168 178.490 176.300 0.035 0.000 1.067 143 M CA 1.334 56.644 55.300 0.017 0.000 1.116 143 M CB -0.490 32.151 32.600 0.068 0.000 1.348 143 M HN 0.362 nan 8.290 nan 0.000 0.407 144 L N -0.012 121.146 121.223 -0.107 0.000 2.012 144 L HA -0.271 4.069 4.340 0.000 0.000 0.210 144 L C 2.194 179.077 176.870 0.021 0.000 1.073 144 L CA 1.625 56.389 54.840 -0.126 0.000 0.748 144 L CB -0.836 41.105 42.059 -0.196 0.000 0.891 144 L HN 0.342 nan 8.230 nan 0.000 0.431 145 D N -0.547 119.894 120.400 0.069 0.000 2.106 145 D HA -0.320 4.320 4.640 0.000 0.000 0.191 145 D C 2.064 178.373 176.300 0.016 0.000 0.997 145 D CA 1.624 55.631 54.000 0.013 0.000 0.834 145 D CB -0.245 40.492 40.800 -0.105 0.000 0.956 145 D HN 0.315 nan 8.370 nan 0.000 0.448 146 Y N 0.462 120.721 120.300 -0.068 0.000 2.102 146 Y HA -0.255 4.295 4.550 0.000 0.000 0.280 146 Y C 1.788 177.660 175.900 -0.046 0.000 1.178 146 Y CA 1.740 59.809 58.100 -0.052 0.000 1.146 146 Y CB -0.596 37.846 38.460 -0.031 0.000 0.968 146 Y HN 0.071 nan 8.280 nan 0.000 0.504 147 L N 0.416 121.478 121.223 -0.268 0.000 2.072 147 L HA -0.109 4.231 4.340 0.000 0.000 0.205 147 L C 2.260 178.969 176.870 -0.269 0.000 1.079 147 L CA 1.889 56.509 54.840 -0.366 0.000 0.752 147 L CB -1.565 40.422 42.059 -0.121 0.000 0.906 147 L HN 0.252 nan 8.230 nan 0.000 0.436 148 N N 0.259 118.874 118.700 -0.141 0.000 2.334 148 N HA -0.222 4.518 4.740 0.000 0.000 0.187 148 N C 1.436 176.856 175.510 -0.151 0.000 1.016 148 N CA 1.325 54.316 53.050 -0.099 0.000 0.879 148 N CB -0.214 38.272 38.487 -0.003 0.000 0.965 148 N HN 0.424 nan 8.380 nan 0.000 0.438 149 N N -2.306 116.279 118.700 -0.191 0.000 2.373 149 N HA 0.053 4.793 4.740 0.000 0.000 0.181 149 N C 0.648 175.991 175.510 -0.279 0.000 1.082 149 N CA 1.021 53.959 53.050 -0.188 0.000 0.885 149 N CB 0.434 38.849 38.487 -0.119 0.000 0.977 149 N HN 0.391 nan 8.380 nan 0.000 0.462 150 T N -3.976 110.338 114.554 -0.400 0.000 2.969 150 T HA 0.278 4.628 4.350 0.000 0.000 0.258 150 T C 0.247 174.631 174.700 -0.526 0.000 0.962 150 T CA -0.236 61.600 62.100 -0.439 0.000 0.903 150 T CB 0.489 69.068 68.868 -0.480 0.000 1.177 150 T HN -0.191 nan 8.240 nan 0.000 0.511 151 K N 0.848 120.920 120.400 -0.545 0.000 2.316 151 K HA 0.420 4.740 4.320 0.000 0.000 0.251 151 K C -1.452 174.764 176.600 -0.641 0.000 0.934 151 K CA -0.863 55.047 56.287 -0.630 0.000 0.802 151 K CB 1.940 34.096 32.500 -0.573 0.000 1.171 151 K HN 0.152 nan 8.250 nan 0.000 0.426 152 Y N 1.959 122.075 120.300 -0.307 0.000 2.930 152 Y HA 0.115 4.665 4.550 0.000 0.000 0.386 152 Y C 0.443 176.351 175.900 0.013 0.000 1.185 152 Y CA -0.136 57.894 58.100 -0.117 0.000 1.922 152 Y CB -0.395 38.023 38.460 -0.070 0.000 2.006 152 Y HN 0.489 nan 8.280 nan 0.000 0.431 153 H N -1.443 117.676 119.070 0.083 0.000 2.858 153 H HA 0.291 4.847 4.556 0.000 0.000 0.318 153 H C -0.701 174.711 175.328 0.141 0.000 1.419 153 H CA -1.140 54.969 56.048 0.102 0.000 1.373 153 H CB 1.630 31.426 29.762 0.058 0.000 1.915 153 H HN 0.311 nan 8.280 nan 0.000 0.704 154 H N 1.182 120.343 119.070 0.153 0.000 2.718 154 H HA 0.288 4.844 4.556 0.000 0.000 0.295 154 H C -1.039 174.297 175.328 0.014 0.000 1.051 154 H CA -0.639 55.443 56.048 0.057 0.000 1.260 154 H CB 0.199 29.978 29.762 0.028 0.000 1.403 154 H HN 0.345 nan 8.280 nan 0.000 0.488 155 I N 6.163 126.732 120.570 -0.001 0.000 2.371 155 I HA 0.055 4.225 4.170 0.000 0.000 0.290 155 I C -0.531 175.437 176.117 -0.248 0.000 1.028 155 I CA -0.474 60.733 61.300 -0.155 0.000 1.345 155 I CB 1.163 39.100 38.000 -0.106 0.000 1.407 155 I HN 0.420 nan 8.210 nan 0.000 0.501 156 L N 7.623 128.640 121.223 -0.343 0.000 2.343 156 L HA 0.591 4.931 4.340 0.000 0.000 0.278 156 L C -0.069 176.709 176.870 -0.154 0.000 0.996 156 L CA 0.107 54.791 54.840 -0.258 0.000 0.831 156 L CB 1.724 43.563 42.059 -0.367 0.000 1.232 156 L HN 0.693 nan 8.230 nan 0.000 0.413 157 T N 3.089 117.581 114.554 -0.103 0.000 2.885 157 T HA 0.748 5.098 4.350 0.000 0.000 0.285 157 T C -0.313 174.372 174.700 -0.025 0.000 1.019 157 T CA -0.587 61.471 62.100 -0.071 0.000 1.010 157 T CB 1.239 70.044 68.868 -0.104 0.000 1.022 157 T HN 0.503 nan 8.240 nan 0.000 0.466 158 I N 2.405 122.993 120.570 0.031 0.000 2.493 158 I HA 0.389 4.560 4.170 0.000 0.000 0.279 158 I C -0.516 175.685 176.117 0.141 0.000 1.045 158 I CA -0.696 60.635 61.300 0.052 0.000 1.106 158 I CB 1.304 39.371 38.000 0.111 0.000 1.216 158 I HN 0.720 nan 8.210 nan 0.000 0.459 159 E N 4.287 124.502 120.200 0.025 0.000 2.266 159 E HA 0.365 4.715 4.350 0.000 0.000 0.268 159 E C -1.211 175.365 176.600 -0.039 0.000 0.879 159 E CA -0.840 55.606 56.400 0.078 0.000 0.762 159 E CB 2.828 32.566 29.700 0.064 0.000 1.199 159 E HN 0.316 nan 8.360 nan 0.000 0.422 160 D N 3.687 124.114 120.400 0.044 0.000 2.432 160 D HA 0.278 4.918 4.640 0.000 0.000 0.265 160 D C -2.419 173.935 176.300 0.090 0.000 1.160 160 D CA -1.742 52.264 54.000 0.010 0.000 0.911 160 D CB 0.787 41.563 40.800 -0.040 0.000 1.052 160 D HN 0.206 nan 8.370 nan 0.000 0.508 161 P HA 0.529 nan 4.420 nan 0.000 0.290 161 P C 0.090 177.404 177.300 0.022 0.000 1.302 161 P CA -0.861 62.254 63.100 0.024 0.000 0.893 161 P CB 1.277 32.989 31.700 0.022 0.000 1.272 162 I N 0.829 121.404 120.570 0.009 0.000 2.741 162 I HA -0.090 4.080 4.170 0.000 0.000 0.288 162 I C 1.697 177.818 176.117 0.008 0.000 1.192 162 I CA 0.469 61.780 61.300 0.018 0.000 1.426 162 I CB 0.122 38.131 38.000 0.014 0.000 1.367 162 I HN 0.531 nan 8.210 nan 0.000 0.563 163 E N 6.610 126.827 120.200 0.029 0.000 2.041 163 E HA 0.136 4.486 4.350 0.000 0.000 0.202 163 E C -0.198 176.333 176.600 -0.115 0.000 0.945 163 E CA 0.644 57.015 56.400 -0.048 0.000 0.878 163 E CB 0.031 29.751 29.700 0.033 0.000 0.886 163 E HN 0.343 nan 8.360 nan 0.000 0.487 164 F N 0.611 120.592 119.950 0.052 0.000 2.389 164 F HA 0.351 4.878 4.527 0.000 0.000 0.337 164 F C -0.116 175.766 175.800 0.137 0.000 1.112 164 F CA -0.788 57.256 58.000 0.073 0.000 1.192 164 F CB 1.170 40.234 39.000 0.107 0.000 1.185 164 F HN -0.108 nan 8.300 nan 0.000 0.552 165 V N 2.704 122.784 119.914 0.278 0.000 2.435 165 V HA 0.289 4.409 4.120 0.000 0.000 0.290 165 V C -0.521 175.737 176.094 0.273 0.000 1.030 165 V CA -0.750 61.690 62.300 0.232 0.000 0.881 165 V CB 1.108 32.990 31.823 0.099 0.000 0.983 165 V HN 0.594 nan 8.190 nan 0.000 0.445 166 H N 1.967 121.058 119.070 0.035 0.000 2.479 166 H HA 0.541 5.097 4.556 0.000 0.000 0.335 166 H C -0.214 175.117 175.328 0.005 0.000 1.142 166 H CA -0.727 55.327 56.048 0.011 0.000 1.234 166 H CB 1.168 30.922 29.762 -0.013 0.000 1.503 166 H HN 0.616 nan 8.280 nan 0.000 0.510 167 E N 0.644 120.897 120.200 0.089 0.000 2.216 167 E HA 0.262 4.613 4.350 0.000 0.000 0.279 167 E C -0.386 176.247 176.600 0.055 0.000 0.997 167 E CA -0.625 55.808 56.400 0.055 0.000 0.817 167 E CB 0.988 30.699 29.700 0.019 0.000 1.096 167 E HN 0.493 nan 8.360 nan 0.000 0.393 168 S N 3.331 119.061 115.700 0.049 0.000 2.506 168 S HA 0.004 4.474 4.470 0.000 0.000 0.291 168 S C 0.439 175.058 174.600 0.031 0.000 1.230 168 S CA 0.252 58.479 58.200 0.045 0.000 1.107 168 S CB 0.283 63.508 63.200 0.042 0.000 0.942 168 S HN 0.398 nan 8.310 nan 0.000 0.502 169 K N 3.316 123.729 120.400 0.021 0.000 3.216 169 K HA 0.232 4.552 4.320 0.000 0.000 0.207 169 K C 1.413 178.020 176.600 0.012 0.000 1.115 169 K CA -0.213 56.077 56.287 0.005 0.000 1.370 169 K CB -0.070 32.417 32.500 -0.021 0.000 1.892 169 K HN 0.285 nan 8.250 nan 0.000 0.473 170 K N 0.239 120.613 120.400 -0.044 0.000 2.418 170 K HA 0.130 4.450 4.320 0.000 0.000 0.195 170 K C 0.344 176.945 176.600 0.001 0.000 1.035 170 K CA 0.113 56.363 56.287 -0.062 0.000 1.003 170 K CB 0.269 32.529 32.500 -0.400 0.000 0.793 170 K HN 0.159 nan 8.250 nan 0.000 0.494 171 C N 1.250 120.552 119.300 0.003 0.000 2.391 171 C HA 0.334 4.794 4.460 0.000 0.000 0.339 171 C C -0.149 174.891 174.990 0.083 0.000 1.205 171 C CA -1.249 57.803 59.018 0.056 0.000 1.937 171 C CB 0.638 28.401 27.740 0.037 0.000 2.341 171 C HN 0.297 nan 8.230 nan 0.000 0.516 172 L N 4.524 125.817 121.223 0.118 0.000 2.369 172 L HA 0.409 4.749 4.340 0.000 0.000 0.279 172 L C -0.357 176.623 176.870 0.184 0.000 1.108 172 L CA 0.711 55.616 54.840 0.108 0.000 0.852 172 L CB 0.281 42.355 42.059 0.025 0.000 1.169 172 L HN 0.506 nan 8.230 nan 0.000 0.452 173 V N 5.775 125.756 119.914 0.112 0.000 2.347 173 V HA 0.470 4.590 4.120 0.000 0.000 0.280 173 V C -0.118 176.024 176.094 0.080 0.000 1.021 173 V CA -0.725 61.623 62.300 0.080 0.000 0.847 173 V CB 1.146 32.993 31.823 0.039 0.000 0.990 173 V HN 0.727 nan 8.190 nan 0.000 0.444 174 N N 4.379 123.134 118.700 0.093 0.000 2.443 174 N HA 0.415 5.155 4.740 0.000 0.000 0.269 174 N C -0.794 174.721 175.510 0.009 0.000 0.985 174 N CA -0.404 52.689 53.050 0.072 0.000 0.921 174 N CB 2.365 40.942 38.487 0.150 0.000 1.195 174 N HN 0.689 nan 8.380 nan 0.000 0.492 175 Q N 1.736 121.534 119.800 -0.003 0.000 2.307 175 Q HA 0.445 4.785 4.340 0.000 0.000 0.262 175 Q C -0.386 175.604 176.000 -0.017 0.000 0.961 175 Q CA -0.512 55.277 55.803 -0.023 0.000 0.882 175 Q CB 2.328 31.053 28.738 -0.022 0.000 1.264 175 Q HN 0.188 nan 8.270 nan 0.000 0.446 176 R N 1.779 122.261 120.500 -0.031 0.000 2.343 176 R HA 0.214 4.554 4.340 0.000 0.000 0.320 176 R C -0.751 175.508 176.300 -0.069 0.000 0.956 176 R CA -0.555 55.519 56.100 -0.044 0.000 0.836 176 R CB 1.630 31.900 30.300 -0.050 0.000 1.151 176 R HN 0.560 nan 8.270 nan 0.000 0.450 177 E N 3.366 123.527 120.200 -0.064 0.000 2.105 177 E HA 0.104 4.454 4.350 0.000 0.000 0.285 177 E C -0.313 176.206 176.600 -0.135 0.000 1.055 177 E CA -0.512 55.840 56.400 -0.079 0.000 0.843 177 E CB 0.940 30.620 29.700 -0.033 0.000 1.067 177 E HN 0.247 nan 8.360 nan 0.000 0.398 178 V N 5.733 125.489 119.914 -0.264 0.000 2.752 178 V HA -0.157 3.963 4.120 0.000 0.000 0.306 178 V C 0.552 176.479 176.094 -0.278 0.000 1.099 178 V CA 1.624 63.656 62.300 -0.447 0.000 1.240 178 V CB -0.318 31.031 31.823 -0.789 0.000 0.887 178 V HN 1.097 nan 8.190 nan 0.000 0.499 179 H N 0.857 119.850 119.070 -0.128 0.000 4.089 179 H HA -0.187 4.369 4.556 0.000 0.000 0.142 179 H C 1.846 177.140 175.328 -0.058 0.000 0.778 179 H CA 1.486 57.485 56.048 -0.082 0.000 1.258 179 H CB -0.600 29.119 29.762 -0.073 0.000 0.810 179 H HN 0.613 nan 8.280 nan 0.000 0.487 180 R N 0.037 120.558 120.500 0.034 0.000 2.306 180 R HA 0.026 4.366 4.340 0.000 0.000 0.183 180 R C 0.533 176.827 176.300 -0.009 0.000 0.937 180 R CA 0.945 57.055 56.100 0.017 0.000 1.118 180 R CB 0.679 30.988 30.300 0.015 0.000 1.224 180 R HN 0.111 nan 8.270 nan 0.000 0.597 181 D N -0.143 120.237 120.400 -0.033 0.000 2.367 181 D HA 0.082 4.722 4.640 0.000 0.000 0.207 181 D C 0.072 176.341 176.300 -0.052 0.000 1.034 181 D CA 0.666 54.644 54.000 -0.036 0.000 0.861 181 D CB 1.223 42.000 40.800 -0.038 0.000 0.943 181 D HN 0.062 nan 8.370 nan 0.000 0.515 182 T N -0.742 113.763 114.554 -0.082 0.000 2.840 182 T HA 0.298 4.648 4.350 0.000 0.000 0.317 182 T C 0.341 174.961 174.700 -0.133 0.000 1.401 182 T CA -0.612 61.428 62.100 -0.100 0.000 1.028 182 T CB 0.854 69.645 68.868 -0.129 0.000 1.317 182 T HN -0.234 nan 8.240 nan 0.000 0.495 183 L N 1.606 122.765 121.223 -0.106 0.000 2.240 183 L HA 0.422 4.762 4.340 0.000 0.000 0.211 183 L C 1.332 178.091 176.870 -0.185 0.000 1.106 183 L CA 0.719 55.502 54.840 -0.094 0.000 0.793 183 L CB -0.252 41.786 42.059 -0.035 0.000 0.927 183 L HN 0.820 nan 8.230 nan 0.000 0.446 184 G N -3.031 105.636 108.800 -0.221 0.000 2.368 184 G HA2 0.213 4.173 3.960 0.000 0.000 0.293 184 G HA3 0.213 4.173 3.960 0.000 0.000 0.293 184 G C -0.519 174.267 174.900 -0.190 0.000 1.467 184 G CA -0.736 44.206 45.100 -0.262 0.000 0.804 184 G HN -0.222 nan 8.290 nan 0.000 0.535 185 F N 1.149 121.048 119.950 -0.085 0.000 2.126 185 F HA -0.108 4.419 4.527 0.000 0.000 0.299 185 F C 3.132 178.915 175.800 -0.029 0.000 1.096 185 F CA 2.503 60.472 58.000 -0.051 0.000 1.255 185 F CB -0.211 38.769 39.000 -0.033 0.000 0.997 185 F HN 0.457 nan 8.300 nan 0.000 0.479 186 S N -0.290 115.510 115.700 0.167 0.000 2.345 186 S HA -0.167 4.303 4.470 0.000 0.000 0.219 186 S C 1.798 176.432 174.600 0.057 0.000 1.031 186 S CA 1.127 59.387 58.200 0.100 0.000 0.984 186 S CB -0.726 62.522 63.200 0.080 0.000 0.874 186 S HN 0.297 nan 8.310 nan 0.000 0.451 187 E N 2.665 122.883 120.200 0.029 0.000 2.048 187 E HA -0.112 4.239 4.350 0.000 0.000 0.202 187 E C 2.417 179.021 176.600 0.006 0.000 1.021 187 E CA 1.529 57.934 56.400 0.009 0.000 0.825 187 E CB -0.931 28.761 29.700 -0.013 0.000 0.756 187 E HN 0.604 nan 8.360 nan 0.000 0.454 188 A N 0.803 123.616 122.820 -0.011 0.000 1.873 188 A HA -0.232 4.088 4.320 0.000 0.000 0.218 188 A C 2.314 179.907 177.584 0.016 0.000 1.193 188 A CA 1.632 53.661 52.037 -0.013 0.000 0.629 188 A CB -0.948 18.024 19.000 -0.048 0.000 0.826 188 A HN 0.237 nan 8.150 nan 0.000 0.447 189 L N -1.014 120.239 121.223 0.049 0.000 2.013 189 L HA -0.274 4.066 4.340 0.000 0.000 0.212 189 L C 3.009 179.899 176.870 0.033 0.000 1.073 189 L CA 1.859 56.729 54.840 0.050 0.000 0.753 189 L CB -0.472 41.632 42.059 0.074 0.000 0.890 189 L HN 0.450 nan 8.230 nan 0.000 0.432 190 R N -0.671 119.850 120.500 0.035 0.000 2.097 190 R HA -0.173 4.167 4.340 0.000 0.000 0.236 190 R C 2.347 178.662 176.300 0.026 0.000 1.135 190 R CA 1.838 57.957 56.100 0.032 0.000 0.934 190 R CB -0.773 29.545 30.300 0.029 0.000 0.846 190 R HN 0.322 nan 8.270 nan 0.000 0.431 191 S N 1.083 116.794 115.700 0.018 0.000 2.372 191 S HA -0.261 4.209 4.470 0.000 0.000 0.227 191 S C 2.187 176.796 174.600 0.015 0.000 1.044 191 S CA 1.502 59.712 58.200 0.016 0.000 1.050 191 S CB -0.487 62.718 63.200 0.009 0.000 0.901 191 S HN 0.550 nan 8.310 nan 0.000 0.447 192 A N 1.493 124.315 122.820 0.002 0.000 1.940 192 A HA -0.134 4.186 4.320 0.000 0.000 0.221 192 A C 1.915 179.484 177.584 -0.024 0.000 1.190 192 A CA 1.459 53.480 52.037 -0.026 0.000 0.647 192 A CB -0.911 18.057 19.000 -0.053 0.000 0.821 192 A HN 0.513 nan 8.150 nan 0.000 0.457 193 L N -0.984 120.250 121.223 0.018 0.000 2.721 193 L HA -0.077 4.263 4.340 0.000 0.000 0.241 193 L C 1.288 178.210 176.870 0.087 0.000 1.168 193 L CA 1.182 56.068 54.840 0.076 0.000 0.866 193 L CB -0.386 41.725 42.059 0.087 0.000 0.996 193 L HN 0.687 nan 8.230 nan 0.000 0.451 194 R N -1.990 118.544 120.500 0.056 0.000 2.522 194 R HA 0.191 4.531 4.340 0.000 0.000 0.418 194 R C -0.071 176.260 176.300 0.052 0.000 0.973 194 R CA -0.178 55.956 56.100 0.056 0.000 1.096 194 R CB -0.287 30.038 30.300 0.042 0.000 1.449 194 R HN 0.114 nan 8.270 nan 0.000 0.622 195 E N 0.993 121.231 120.200 0.063 0.000 2.714 195 E HA 0.023 4.373 4.350 0.000 0.000 0.219 195 E C -0.770 175.929 176.600 0.164 0.000 0.979 195 E CA -0.242 56.215 56.400 0.095 0.000 1.092 195 E CB 0.576 30.337 29.700 0.101 0.000 1.049 195 E HN 0.324 nan 8.360 nan 0.000 0.487 196 D N 2.019 122.496 120.400 0.127 0.000 2.699 196 D HA -0.106 4.534 4.640 0.000 0.000 0.239 196 D C -2.579 173.901 176.300 0.300 0.000 1.136 196 D CA 0.309 54.407 54.000 0.164 0.000 0.668 196 D CB -0.240 40.628 40.800 0.113 0.000 1.060 196 D HN 0.171 nan 8.370 nan 0.000 0.429 197 P HA 0.255 nan 4.420 nan 0.000 0.286 197 P C 0.204 177.395 177.300 -0.182 0.000 1.261 197 P CA -0.343 62.608 63.100 -0.248 0.000 0.821 197 P CB 1.290 32.704 31.700 -0.476 0.000 1.013 198 D N 1.235 121.539 120.400 -0.160 0.000 2.290 198 D HA 0.133 4.773 4.640 0.000 0.000 0.224 198 D C 0.618 176.872 176.300 -0.077 0.000 0.967 198 D CA 1.213 55.141 54.000 -0.120 0.000 0.893 198 D CB 0.325 40.974 40.800 -0.251 0.000 1.037 198 D HN 0.353 nan 8.370 nan 0.000 0.477 199 I N 1.237 121.747 120.570 -0.100 0.000 2.433 199 I HA 0.307 4.477 4.170 0.000 0.000 0.292 199 I C -0.482 175.580 176.117 -0.091 0.000 1.001 199 I CA -0.466 60.833 61.300 -0.003 0.000 1.119 199 I CB 2.654 40.688 38.000 0.056 0.000 1.289 199 I HN -0.250 nan 8.210 nan 0.000 0.438 200 I N 6.456 127.020 120.570 -0.009 0.000 2.406 200 I HA 0.343 4.513 4.170 0.000 0.000 0.290 200 I C -0.951 175.200 176.117 0.056 0.000 0.999 200 I CA -0.802 60.471 61.300 -0.046 0.000 1.124 200 I CB 2.074 40.028 38.000 -0.077 0.000 1.289 200 I HN 0.348 nan 8.210 nan 0.000 0.441 201 L N 8.865 130.083 121.223 -0.008 0.000 2.265 201 L HA 0.472 4.812 4.340 0.000 0.000 0.289 201 L C -0.338 176.565 176.870 0.055 0.000 1.033 201 L CA -0.398 54.453 54.840 0.018 0.000 0.814 201 L CB 1.435 43.444 42.059 -0.082 0.000 1.203 201 L HN 0.435 nan 8.230 nan 0.000 0.423 202 V N 5.370 125.332 119.914 0.079 0.000 2.304 202 V HA 0.643 4.763 4.120 0.000 0.000 0.269 202 V C 1.196 177.326 176.094 0.059 0.000 1.036 202 V CA 0.242 62.592 62.300 0.084 0.000 0.840 202 V CB 0.128 31.953 31.823 0.003 0.000 1.036 202 V HN 0.915 nan 8.190 nan 0.000 0.466 203 G N 5.374 114.285 108.800 0.186 0.000 3.206 203 G HA2 -0.289 3.671 3.960 0.000 0.000 0.215 203 G HA3 -0.289 3.671 3.960 0.000 0.000 0.215 203 G C 0.443 175.343 174.900 0.001 0.000 1.165 203 G CA 1.483 46.680 45.100 0.162 0.000 0.754 203 G HN 0.960 nan 8.290 nan 0.000 0.999 204 E N -0.514 119.624 120.200 -0.103 0.000 2.250 204 E HA 0.593 4.943 4.350 0.000 0.000 0.265 204 E C 0.222 176.566 176.600 -0.426 0.000 1.033 204 E CA -0.379 55.899 56.400 -0.203 0.000 0.888 204 E CB 0.887 30.545 29.700 -0.071 0.000 1.151 204 E HN 0.239 nan 8.360 nan 0.000 0.412 205 M N 3.194 122.641 119.600 -0.255 0.000 3.124 205 M HA 0.289 4.769 4.480 0.000 0.000 0.298 205 M C 0.354 176.570 176.300 -0.140 0.000 1.403 205 M CA -0.076 55.086 55.300 -0.229 0.000 0.651 205 M CB 0.825 33.345 32.600 -0.133 0.000 1.412 205 M HN 0.368 nan 8.290 nan 0.000 0.477 206 R N 0.656 121.071 120.500 -0.141 0.000 2.359 206 R HA 0.150 4.490 4.340 0.000 0.000 0.231 206 R C -0.713 175.536 176.300 -0.085 0.000 0.913 206 R CA 0.498 56.556 56.100 -0.071 0.000 1.075 206 R CB 0.501 30.787 30.300 -0.022 0.000 1.087 206 R HN 0.404 nan 8.270 nan 0.000 0.515 207 D N -0.018 120.316 120.400 -0.109 0.000 2.934 207 D HA 0.075 4.715 4.640 0.000 0.000 0.230 207 D C 1.100 177.322 176.300 -0.130 0.000 1.204 207 D CA -0.475 53.459 54.000 -0.110 0.000 0.873 207 D CB 1.913 42.681 40.800 -0.053 0.000 1.645 207 D HN -0.107 nan 8.370 nan 0.000 0.502 208 L N 0.630 121.710 121.223 -0.239 0.000 2.040 208 L HA -0.307 4.034 4.340 0.000 0.000 0.228 208 L C 2.220 179.104 176.870 0.022 0.000 1.092 208 L CA 1.558 56.235 54.840 -0.271 0.000 0.805 208 L CB -0.643 41.255 42.059 -0.269 0.000 0.905 208 L HN 0.484 nan 8.230 nan 0.000 0.443 209 E N 0.272 120.481 120.200 0.014 0.000 2.037 209 E HA -0.233 4.117 4.350 0.000 0.000 0.214 209 E C 2.068 178.703 176.600 0.059 0.000 1.041 209 E CA 2.341 58.773 56.400 0.054 0.000 0.872 209 E CB -0.804 28.925 29.700 0.049 0.000 0.785 209 E HN 0.531 nan 8.360 nan 0.000 0.476 210 T N 2.199 116.766 114.554 0.022 0.000 2.685 210 T HA -0.183 4.167 4.350 0.000 0.000 0.268 210 T C 2.179 176.877 174.700 -0.004 0.000 1.034 210 T CA 1.678 63.765 62.100 -0.022 0.000 1.149 210 T CB -0.382 68.376 68.868 -0.184 0.000 0.860 210 T HN 0.137 nan 8.240 nan 0.000 0.449 211 I N 0.502 121.092 120.570 0.033 0.000 2.090 211 I HA -0.195 3.976 4.170 0.000 0.000 0.236 211 I C 2.823 179.022 176.117 0.136 0.000 1.064 211 I CA 1.463 62.828 61.300 0.109 0.000 1.324 211 I CB -0.463 37.686 38.000 0.248 0.000 1.044 211 I HN 0.096 nan 8.210 nan 0.000 0.399 212 R N 1.016 121.648 120.500 0.221 0.000 2.196 212 R HA -0.252 4.088 4.340 0.000 0.000 0.244 212 R C 2.311 178.651 176.300 0.067 0.000 1.121 212 R CA 2.163 58.346 56.100 0.138 0.000 0.930 212 R CB -0.663 29.738 30.300 0.169 0.000 0.890 212 R HN 0.277 nan 8.270 nan 0.000 0.435 213 L N -0.652 120.611 121.223 0.067 0.000 1.989 213 L HA -0.217 4.123 4.340 0.000 0.000 0.211 213 L C 2.652 179.548 176.870 0.043 0.000 1.071 213 L CA 1.450 56.321 54.840 0.052 0.000 0.749 213 L CB -0.709 41.385 42.059 0.059 0.000 0.890 213 L HN 0.465 nan 8.230 nan 0.000 0.431 214 A N 0.114 122.955 122.820 0.036 0.000 1.903 214 A HA -0.267 4.053 4.320 0.000 0.000 0.219 214 A C 2.245 179.843 177.584 0.023 0.000 1.191 214 A CA 1.998 54.050 52.037 0.025 0.000 0.638 214 A CB -0.903 18.101 19.000 0.006 0.000 0.823 214 A HN 0.381 nan 8.150 nan 0.000 0.451 215 L N -0.801 120.432 121.223 0.016 0.000 2.017 215 L HA -0.178 4.162 4.340 0.000 0.000 0.208 215 L C 2.856 179.727 176.870 0.001 0.000 1.073 215 L CA 1.947 56.785 54.840 -0.003 0.000 0.745 215 L CB -0.743 41.301 42.059 -0.026 0.000 0.894 215 L HN 0.437 nan 8.230 nan 0.000 0.432 216 T N -0.432 114.129 114.554 0.011 0.000 2.803 216 T HA -0.195 4.155 4.350 0.000 0.000 0.269 216 T C 1.943 176.665 174.700 0.037 0.000 1.052 216 T CA 1.129 63.238 62.100 0.014 0.000 1.136 216 T CB -0.355 68.526 68.868 0.021 0.000 0.864 216 T HN 0.451 nan 8.240 nan 0.000 0.467 217 A N 1.666 124.524 122.820 0.064 0.000 1.877 217 A HA 0.193 4.513 4.320 0.000 0.000 0.216 217 A C 2.706 180.361 177.584 0.119 0.000 1.186 217 A CA 1.726 53.842 52.037 0.132 0.000 0.620 217 A CB -1.178 17.884 19.000 0.103 0.000 0.822 217 A HN 0.526 nan 8.150 nan 0.000 0.443 218 A N -0.593 122.259 122.820 0.054 0.000 1.972 218 A HA -0.165 4.155 4.320 0.000 0.000 0.219 218 A C 2.035 179.612 177.584 -0.011 0.000 1.169 218 A CA 1.774 53.824 52.037 0.021 0.000 0.635 218 A CB -0.434 18.560 19.000 -0.010 0.000 0.810 218 A HN 0.690 nan 8.150 nan 0.000 0.446 219 E N -0.252 119.939 120.200 -0.015 0.000 2.112 219 E HA -0.125 4.225 4.350 0.000 0.000 0.190 219 E C 1.845 178.412 176.600 -0.055 0.000 0.979 219 E CA 1.427 57.806 56.400 -0.035 0.000 0.814 219 E CB -0.092 29.590 29.700 -0.030 0.000 0.762 219 E HN 0.686 nan 8.360 nan 0.000 0.460 220 T N -3.148 111.369 114.554 -0.061 0.000 3.160 220 T HA 0.203 4.553 4.350 0.000 0.000 0.257 220 T C 1.192 175.753 174.700 -0.232 0.000 1.147 220 T CA 0.605 62.639 62.100 -0.110 0.000 1.064 220 T CB 0.555 69.378 68.868 -0.074 0.000 0.949 220 T HN 0.275 nan 8.240 nan 0.000 0.526 221 G N 0.351 109.010 108.800 -0.235 0.000 2.155 221 G HA2 -0.076 3.884 3.960 0.000 0.000 0.130 221 G HA3 -0.076 3.884 3.960 0.000 0.000 0.130 221 G C -0.287 174.446 174.900 -0.278 0.000 1.027 221 G CA -0.536 44.412 45.100 -0.253 0.000 0.705 221 G HN 0.614 nan 8.290 nan 0.000 0.496 222 H N -0.906 118.147 119.070 -0.028 0.000 2.615 222 H HA 0.677 5.233 4.556 0.000 0.000 0.346 222 H C -0.364 174.947 175.328 -0.028 0.000 1.200 222 H CA -0.844 55.186 56.048 -0.029 0.000 1.264 222 H CB 1.894 31.642 29.762 -0.023 0.000 1.699 222 H HN 0.182 nan 8.280 nan 0.000 0.567 223 L N 2.204 123.517 121.223 0.150 0.000 2.255 223 L HA 0.274 4.614 4.340 0.000 0.000 0.289 223 L C -0.987 175.944 176.870 0.102 0.000 1.046 223 L CA -0.465 54.420 54.840 0.075 0.000 0.816 223 L CB 0.170 42.296 42.059 0.112 0.000 1.197 223 L HN 0.233 nan 8.230 nan 0.000 0.427 224 V N 5.990 125.918 119.914 0.022 0.000 2.448 224 V HA 0.476 4.596 4.120 0.000 0.000 0.295 224 V C -0.311 175.786 176.094 0.003 0.000 1.025 224 V CA -0.553 61.792 62.300 0.075 0.000 0.859 224 V CB 1.343 33.191 31.823 0.041 0.000 0.988 224 V HN 0.496 nan 8.190 nan 0.000 0.431 225 F N 2.279 122.222 119.950 -0.012 0.000 2.436 225 F HA 0.811 5.338 4.527 0.000 0.000 0.340 225 F C 0.901 176.689 175.800 -0.020 0.000 1.113 225 F CA -0.343 57.651 58.000 -0.009 0.000 1.022 225 F CB 2.113 41.109 39.000 -0.006 0.000 1.128 225 F HN 0.653 nan 8.300 nan 0.000 0.466 226 G N 0.472 109.346 108.800 0.123 0.000 2.818 226 G HA2 0.695 4.655 3.960 0.000 0.000 0.286 226 G HA3 0.695 4.655 3.960 0.000 0.000 0.286 226 G C -1.217 173.702 174.900 0.032 0.000 1.364 226 G CA -0.766 44.361 45.100 0.045 0.000 0.938 226 G HN 0.660 nan 8.290 nan 0.000 0.490 227 T N -2.341 112.198 114.554 -0.024 0.000 2.841 227 T HA 0.795 5.145 4.350 0.000 0.000 0.296 227 T C -0.496 174.137 174.700 -0.112 0.000 1.166 227 T CA -0.704 61.364 62.100 -0.052 0.000 1.007 227 T CB 1.626 70.463 68.868 -0.050 0.000 1.253 227 T HN 0.488 nan 8.240 nan 0.000 0.511 228 L N -0.493 120.638 121.223 -0.153 0.000 2.305 228 L HA 0.564 4.904 4.340 0.000 0.000 0.239 228 L C 0.483 177.137 176.870 -0.361 0.000 1.146 228 L CA -1.265 53.471 54.840 -0.173 0.000 1.038 228 L CB 1.443 43.471 42.059 -0.053 0.000 1.591 228 L HN 0.771 nan 8.230 nan 0.000 0.438 229 H N -1.174 117.902 119.070 0.009 0.000 3.233 229 H HA 0.117 4.673 4.556 0.000 0.000 0.263 229 H C -0.067 175.267 175.328 0.009 0.000 1.168 229 H CA 0.134 56.190 56.048 0.013 0.000 1.159 229 H CB 0.672 30.440 29.762 0.010 0.000 1.593 229 H HN 0.626 nan 8.280 nan 0.000 0.580 230 T N 0.832 115.435 114.554 0.082 0.000 2.856 230 T HA 0.002 4.352 4.350 0.000 0.000 0.329 230 T C 1.474 176.196 174.700 0.036 0.000 1.094 230 T CA 0.593 62.720 62.100 0.046 0.000 1.112 230 T CB 0.940 69.819 68.868 0.019 0.000 1.009 230 T HN 0.334 nan 8.240 nan 0.000 0.550 231 T N -3.007 111.560 114.554 0.021 0.000 3.132 231 T HA 0.426 4.776 4.350 0.000 0.000 0.274 231 T C 0.284 174.979 174.700 -0.009 0.000 1.011 231 T CA -0.115 61.994 62.100 0.014 0.000 0.899 231 T CB -0.080 68.798 68.868 0.016 0.000 1.089 231 T HN 0.901 nan 8.240 nan 0.000 0.543 232 S N -0.391 115.295 115.700 -0.024 0.000 2.543 232 S HA 0.661 5.131 4.470 0.000 0.000 0.273 232 S C 1.218 175.780 174.600 -0.064 0.000 1.152 232 S CA -0.040 58.123 58.200 -0.062 0.000 0.910 232 S CB 1.168 64.309 63.200 -0.099 0.000 1.105 232 S HN 0.380 nan 8.310 nan 0.000 0.465 233 A N 4.498 127.272 122.820 -0.076 0.000 1.881 233 A HA -0.027 4.293 4.320 0.000 0.000 0.219 233 A C 2.418 179.961 177.584 -0.069 0.000 1.215 233 A CA 2.944 54.941 52.037 -0.066 0.000 0.648 233 A CB -1.795 17.161 19.000 -0.074 0.000 0.832 233 A HN 1.804 nan 8.150 nan 0.000 0.455 234 A N -0.305 122.451 122.820 -0.105 0.000 1.892 234 A HA -0.250 4.070 4.320 0.000 0.000 0.218 234 A C 2.112 179.663 177.584 -0.054 0.000 1.188 234 A CA 2.169 54.155 52.037 -0.086 0.000 0.631 234 A CB -0.582 18.345 19.000 -0.123 0.000 0.822 234 A HN 0.648 nan 8.150 nan 0.000 0.447 235 K N -1.041 119.326 120.400 -0.055 0.000 2.026 235 K HA -0.091 4.229 4.320 0.000 0.000 0.208 235 K C 2.120 178.711 176.600 -0.014 0.000 1.048 235 K CA 1.622 57.892 56.287 -0.029 0.000 0.929 235 K CB -0.737 31.748 32.500 -0.025 0.000 0.713 235 K HN 0.452 nan 8.250 nan 0.000 0.439 236 T N 2.641 117.184 114.554 -0.017 0.000 2.597 236 T HA -0.186 4.164 4.350 0.000 0.000 0.267 236 T C 1.958 176.656 174.700 -0.003 0.000 1.053 236 T CA 1.634 63.729 62.100 -0.008 0.000 1.165 236 T CB -0.258 68.602 68.868 -0.013 0.000 0.863 236 T HN 0.055 nan 8.240 nan 0.000 0.427 237 I N 2.023 122.586 120.570 -0.011 0.000 2.052 237 I HA -0.212 3.958 4.170 0.000 0.000 0.235 237 I C 2.300 178.422 176.117 0.008 0.000 1.046 237 I CA 1.675 62.971 61.300 -0.005 0.000 1.308 237 I CB -1.595 36.396 38.000 -0.015 0.000 1.031 237 I HN 0.224 nan 8.210 nan 0.000 0.395 238 D N 0.527 120.929 120.400 0.004 0.000 2.204 238 D HA -0.272 4.369 4.640 0.000 0.000 0.189 238 D C 2.192 178.509 176.300 0.028 0.000 1.006 238 D CA 2.084 56.092 54.000 0.013 0.000 0.855 238 D CB -0.459 40.344 40.800 0.005 0.000 0.946 238 D HN 0.219 nan 8.370 nan 0.000 0.448 239 R N 1.094 121.607 120.500 0.022 0.000 2.119 239 R HA -0.140 4.200 4.340 0.000 0.000 0.246 239 R C 2.030 178.360 176.300 0.050 0.000 1.146 239 R CA 1.447 57.564 56.100 0.027 0.000 0.962 239 R CB -0.877 29.435 30.300 0.020 0.000 0.863 239 R HN 0.174 nan 8.270 nan 0.000 0.442 240 V N -0.314 119.638 119.914 0.062 0.000 2.270 240 V HA -0.181 3.939 4.120 0.000 0.000 0.245 240 V C 2.384 178.607 176.094 0.215 0.000 1.043 240 V CA 1.813 64.184 62.300 0.117 0.000 1.014 240 V CB -0.448 31.424 31.823 0.082 0.000 0.645 240 V HN 0.237 nan 8.190 nan 0.000 0.447 241 V N 0.192 120.188 119.914 0.137 0.000 2.515 241 V HA -0.206 3.914 4.120 0.000 0.000 0.250 241 V C 2.058 178.276 176.094 0.207 0.000 1.058 241 V CA 1.946 64.332 62.300 0.144 0.000 1.064 241 V CB -0.655 31.196 31.823 0.048 0.000 0.675 241 V HN 0.561 nan 8.190 nan 0.000 0.461 242 D N 0.318 120.797 120.400 0.132 0.000 2.317 242 D HA -0.044 4.596 4.640 0.000 0.000 0.211 242 D C 1.903 178.247 176.300 0.074 0.000 0.966 242 D CA 1.243 55.296 54.000 0.090 0.000 0.876 242 D CB 0.214 41.042 40.800 0.047 0.000 0.927 242 D HN 0.550 nan 8.370 nan 0.000 0.519 243 V N -2.135 117.815 119.914 0.060 0.000 3.623 243 V HA 0.195 4.315 4.120 0.000 0.000 0.271 243 V C 0.384 176.348 176.094 -0.217 0.000 1.248 243 V CA -0.072 62.176 62.300 -0.088 0.000 1.156 243 V CB -1.225 30.495 31.823 -0.172 0.000 0.870 243 V HN -0.220 nan 8.190 nan 0.000 0.453 244 F N 2.166 122.113 119.950 -0.004 0.000 2.399 244 F HA 0.650 5.177 4.527 0.000 0.000 0.334 244 F C -1.872 173.927 175.800 -0.002 0.000 1.097 244 F CA -2.896 55.102 58.000 -0.003 0.000 1.076 244 F CB 1.109 40.105 39.000 -0.005 0.000 1.162 244 F HN -0.063 nan 8.300 nan 0.000 0.495 245 P HA -0.052 nan 4.420 nan 0.000 0.264 245 P C 0.127 177.490 177.300 0.105 0.000 1.183 245 P CA 0.285 63.447 63.100 0.103 0.000 0.763 245 P CB 0.713 32.466 31.700 0.088 0.000 0.807 246 A N 5.019 127.879 122.820 0.066 0.000 1.909 246 A HA -0.268 4.053 4.320 0.000 0.000 0.221 246 A C 1.778 179.388 177.584 0.043 0.000 1.223 246 A CA 1.764 53.831 52.037 0.049 0.000 0.658 246 A CB -1.218 17.802 19.000 0.032 0.000 0.831 246 A HN 0.610 nan 8.150 nan 0.000 0.462 247 E N -0.577 119.647 120.200 0.040 0.000 2.501 247 E HA -0.172 4.178 4.350 0.000 0.000 0.203 247 E C 1.261 177.877 176.600 0.025 0.000 1.072 247 E CA 1.295 57.712 56.400 0.029 0.000 0.885 247 E CB -0.131 29.587 29.700 0.029 0.000 0.813 247 E HN 0.918 nan 8.360 nan 0.000 0.556 248 E N -0.162 120.060 120.200 0.036 0.000 2.702 248 E HA 0.026 4.376 4.350 0.000 0.000 0.225 248 E C 1.148 177.714 176.600 -0.057 0.000 0.942 248 E CA -0.141 56.263 56.400 0.006 0.000 1.210 248 E CB 0.444 30.180 29.700 0.060 0.000 1.143 248 E HN -0.011 nan 8.360 nan 0.000 0.544 249 K N 0.875 121.266 120.400 -0.014 0.000 2.009 249 K HA -0.143 4.177 4.320 0.000 0.000 0.210 249 K C 2.150 178.700 176.600 -0.084 0.000 1.049 249 K CA 1.314 57.576 56.287 -0.042 0.000 0.929 249 K CB -0.283 32.225 32.500 0.013 0.000 0.714 249 K HN 0.108 nan 8.250 nan 0.000 0.440 250 A N 2.496 125.284 122.820 -0.053 0.000 1.882 250 A HA -0.310 4.010 4.320 0.000 0.000 0.220 250 A C 2.227 179.761 177.584 -0.083 0.000 1.253 250 A CA 2.455 54.459 52.037 -0.054 0.000 0.664 250 A CB -0.876 18.102 19.000 -0.038 0.000 0.838 250 A HN 0.376 nan 8.150 nan 0.000 0.460 251 M N -0.639 118.903 119.600 -0.097 0.000 2.149 251 M HA -0.146 4.334 4.480 0.000 0.000 0.261 251 M C 2.014 178.216 176.300 -0.165 0.000 1.064 251 M CA 2.013 57.246 55.300 -0.113 0.000 1.102 251 M CB -0.330 32.206 32.600 -0.107 0.000 1.369 251 M HN 0.307 nan 8.290 nan 0.000 0.408 252 V N -0.278 119.487 119.914 -0.248 0.000 2.283 252 V HA -0.234 3.886 4.120 0.000 0.000 0.243 252 V C 2.369 178.351 176.094 -0.187 0.000 1.039 252 V CA 1.921 64.024 62.300 -0.328 0.000 1.016 252 V CB -0.821 30.624 31.823 -0.630 0.000 0.650 252 V HN 0.501 nan 8.190 nan 0.000 0.449 253 R N 0.106 120.524 120.500 -0.136 0.000 2.091 253 R HA -0.205 4.135 4.340 0.000 0.000 0.238 253 R C 2.637 178.895 176.300 -0.071 0.000 1.136 253 R CA 1.931 57.983 56.100 -0.080 0.000 0.959 253 R CB -0.448 29.820 30.300 -0.053 0.000 0.856 253 R HN 0.518 nan 8.270 nan 0.000 0.437 254 S N 0.071 115.726 115.700 -0.075 0.000 2.351 254 S HA -0.201 4.269 4.470 0.000 0.000 0.220 254 S C 2.037 176.599 174.600 -0.064 0.000 1.035 254 S CA 1.629 59.792 58.200 -0.061 0.000 1.031 254 S CB -0.159 63.006 63.200 -0.059 0.000 0.928 254 S HN 0.321 nan 8.310 nan 0.000 0.433 255 M N 0.404 119.956 119.600 -0.080 0.000 2.255 255 M HA -0.159 4.321 4.480 0.000 0.000 0.260 255 M C 2.286 178.547 176.300 -0.065 0.000 1.069 255 M CA 1.834 57.089 55.300 -0.075 0.000 1.089 255 M CB -1.035 31.508 32.600 -0.094 0.000 1.269 255 M HN 0.443 nan 8.290 nan 0.000 0.434 256 L N 1.275 122.455 121.223 -0.072 0.000 1.991 256 L HA -0.272 4.068 4.340 0.000 0.000 0.221 256 L C 2.719 179.560 176.870 -0.049 0.000 1.079 256 L CA 2.749 57.554 54.840 -0.057 0.000 0.778 256 L CB -1.206 40.820 42.059 -0.055 0.000 0.893 256 L HN 0.553 nan 8.230 nan 0.000 0.437 257 S N -2.014 113.658 115.700 -0.047 0.000 2.461 257 S HA -0.238 4.232 4.470 0.000 0.000 0.246 257 S C 1.725 176.302 174.600 -0.039 0.000 1.007 257 S CA 1.643 59.819 58.200 -0.039 0.000 0.976 257 S CB -0.595 62.583 63.200 -0.036 0.000 0.763 257 S HN 0.732 nan 8.310 nan 0.000 0.508 258 E N 0.478 120.653 120.200 -0.042 0.000 2.290 258 E HA 0.064 4.414 4.350 0.000 0.000 0.197 258 E C 1.852 178.427 176.600 -0.042 0.000 0.948 258 E CA 0.704 57.081 56.400 -0.040 0.000 0.895 258 E CB 0.350 30.026 29.700 -0.039 0.000 0.865 258 E HN 0.765 nan 8.360 nan 0.000 0.486 259 S N 0.121 115.793 115.700 -0.046 0.000 2.502 259 S HA 0.103 4.573 4.470 0.000 0.000 0.215 259 S C 0.643 175.208 174.600 -0.057 0.000 1.009 259 S CA -0.457 57.714 58.200 -0.049 0.000 0.908 259 S CB 0.153 63.325 63.200 -0.046 0.000 0.801 259 S HN 0.029 nan 8.310 nan 0.000 0.505 260 L N 3.129 124.319 121.223 -0.055 0.000 2.562 260 L HA 0.272 4.613 4.340 0.000 0.000 0.271 260 L C 1.078 177.909 176.870 -0.066 0.000 1.167 260 L CA 0.478 55.282 54.840 -0.061 0.000 0.917 260 L CB 0.332 42.360 42.059 -0.050 0.000 1.187 260 L HN 0.091 nan 8.230 nan 0.000 0.482 261 Q N 2.062 121.811 119.800 -0.086 0.000 2.349 261 Q HA 0.253 4.593 4.340 0.000 0.000 0.209 261 Q C 0.146 176.096 176.000 -0.084 0.000 0.920 261 Q CA 0.623 56.374 55.803 -0.088 0.000 0.901 261 Q CB 0.598 29.265 28.738 -0.117 0.000 1.021 261 Q HN 0.743 nan 8.270 nan 0.000 0.519 262 S N -1.204 114.443 115.700 -0.089 0.000 2.678 262 S HA 0.378 4.848 4.470 0.000 0.000 0.290 262 S C -1.912 172.652 174.600 -0.061 0.000 1.047 262 S CA -0.666 57.490 58.200 -0.074 0.000 0.851 262 S CB 0.879 64.031 63.200 -0.079 0.000 1.058 262 S HN -0.146 nan 8.310 nan 0.000 0.451 263 V N 4.267 124.155 119.914 -0.042 0.000 2.487 263 V HA 0.626 4.746 4.120 0.000 0.000 0.298 263 V C -0.665 175.428 176.094 -0.001 0.000 1.028 263 V CA -0.517 61.769 62.300 -0.022 0.000 0.860 263 V CB 1.557 33.364 31.823 -0.026 0.000 0.991 263 V HN 0.799 nan 8.190 nan 0.000 0.427 264 I N 3.617 124.209 120.570 0.037 0.000 2.410 264 I HA 0.431 4.601 4.170 0.000 0.000 0.286 264 I C -0.088 176.091 176.117 0.103 0.000 1.009 264 I CA -0.076 61.275 61.300 0.086 0.000 1.111 264 I CB 1.945 40.038 38.000 0.155 0.000 1.262 264 I HN 0.489 nan 8.210 nan 0.000 0.443 265 S N 5.906 121.661 115.700 0.092 0.000 2.475 265 S HA 0.488 4.958 4.470 0.000 0.000 0.298 265 S C -0.535 174.128 174.600 0.106 0.000 1.119 265 S CA -0.576 57.669 58.200 0.076 0.000 1.085 265 S CB 1.949 65.167 63.200 0.030 0.000 1.028 265 S HN 0.624 nan 8.310 nan 0.000 0.489 266 Q N 0.996 120.847 119.800 0.084 0.000 2.495 266 Q HA 0.763 5.103 4.340 0.000 0.000 0.283 266 Q C -1.172 174.814 176.000 -0.024 0.000 1.097 266 Q CA -0.579 55.240 55.803 0.027 0.000 0.836 266 Q CB 2.153 30.951 28.738 0.099 0.000 1.426 266 Q HN 0.637 nan 8.270 nan 0.000 0.459 267 T N 0.737 115.235 114.554 -0.092 0.000 3.033 267 T HA 0.350 4.700 4.350 0.000 0.000 0.362 267 T C -2.119 172.538 174.700 -0.071 0.000 1.723 267 T CA -0.611 61.459 62.100 -0.050 0.000 1.110 267 T CB 0.886 69.739 68.868 -0.025 0.000 1.515 267 T HN 0.397 nan 8.240 nan 0.000 0.484 268 L N 4.074 125.278 121.223 -0.031 0.000 2.325 268 L HA 0.754 5.094 4.340 0.000 0.000 0.279 268 L C -0.174 176.686 176.870 -0.016 0.000 1.054 268 L CA -0.398 54.426 54.840 -0.025 0.000 0.804 268 L CB 1.146 43.203 42.059 -0.003 0.000 1.200 268 L HN 0.650 nan 8.230 nan 0.000 0.436 269 I N 2.004 122.566 120.570 -0.015 0.000 2.769 269 I HA 0.291 4.461 4.170 0.000 0.000 0.298 269 I C -0.261 175.856 176.117 0.000 0.000 1.128 269 I CA -0.962 60.334 61.300 -0.006 0.000 1.031 269 I CB 2.038 40.034 38.000 -0.007 0.000 1.235 269 I HN 0.404 nan 8.210 nan 0.000 0.423 270 K N 4.674 125.077 120.400 0.004 0.000 2.351 270 K HA 0.075 4.395 4.320 0.000 0.000 0.287 270 K C -0.095 176.508 176.600 0.006 0.000 1.068 270 K CA -0.110 56.181 56.287 0.006 0.000 0.998 270 K CB 0.221 32.725 32.500 0.008 0.000 0.968 270 K HN 0.341 nan 8.250 nan 0.000 0.464 271 K N 4.037 124.441 120.400 0.007 0.000 2.419 271 K HA -0.027 4.293 4.320 0.000 0.000 0.282 271 K C -0.283 176.322 176.600 0.008 0.000 1.056 271 K CA -0.407 55.885 56.287 0.008 0.000 1.035 271 K CB 0.230 32.734 32.500 0.008 0.000 0.921 271 K HN 0.375 nan 8.250 nan 0.000 0.472 272 I N 4.278 124.852 120.570 0.008 0.000 3.197 272 I HA -0.161 4.009 4.170 0.000 0.000 0.293 272 I C 1.299 177.421 176.117 0.008 0.000 1.227 272 I CA 1.507 62.811 61.300 0.008 0.000 1.369 272 I CB -0.513 37.492 38.000 0.008 0.000 1.441 272 I HN 0.940 nan 8.210 nan 0.000 0.539 273 G N 3.376 112.181 108.800 0.007 0.000 2.135 273 G HA2 0.303 4.263 3.960 0.000 0.000 0.183 273 G HA3 0.303 4.263 3.960 0.000 0.000 0.183 273 G C 0.325 175.229 174.900 0.007 0.000 1.004 273 G CA -0.263 44.841 45.100 0.007 0.000 0.677 273 G HN 1.645 nan 8.290 nan 0.000 0.512 274 G N -1.873 106.931 108.800 0.007 0.000 2.640 274 G HA2 0.581 4.541 3.960 0.000 0.000 0.686 274 G HA3 0.581 4.541 3.960 0.000 0.000 0.686 274 G C 1.112 176.016 174.900 0.007 0.000 1.229 274 G CA 1.029 46.133 45.100 0.007 0.000 0.796 274 G HN 2.584 nan 8.290 nan 0.000 0.654 275 G N 0.466 109.271 108.800 0.007 0.000 2.542 275 G HA2 0.367 4.327 3.960 0.000 0.000 0.235 275 G HA3 0.367 4.327 3.960 0.000 0.000 0.235 275 G C -0.281 174.624 174.900 0.008 0.000 1.286 275 G CA 0.977 46.081 45.100 0.008 0.000 0.904 275 G HN 2.053 nan 8.290 nan 0.000 0.577 276 R N -2.151 118.354 120.500 0.008 0.000 2.664 276 R HA 0.677 5.017 4.340 0.000 0.000 0.260 276 R C -1.236 175.068 176.300 0.006 0.000 1.062 276 R CA -0.416 55.688 56.100 0.007 0.000 0.902 276 R CB 1.988 32.293 30.300 0.008 0.000 1.258 276 R HN 1.339 nan 8.270 nan 0.000 0.465 277 V N 0.666 120.580 119.914 0.000 0.000 2.876 277 V HA 0.888 5.008 4.120 0.000 0.000 0.312 277 V C -0.939 175.139 176.094 -0.027 0.000 1.085 277 V CA -0.636 61.663 62.300 -0.001 0.000 0.945 277 V CB 2.027 33.855 31.823 0.009 0.000 1.017 277 V HN 0.968 nan 8.190 nan 0.000 0.428 278 A N 4.701 127.494 122.820 -0.044 0.000 2.331 278 A HA 0.902 5.222 4.320 0.000 0.000 0.283 278 A C 0.105 177.527 177.584 -0.270 0.000 1.142 278 A CA 0.120 52.055 52.037 -0.170 0.000 0.812 278 A CB 0.945 19.827 19.000 -0.196 0.000 1.074 278 A HN 1.886 nan 8.150 nan 0.000 0.497 279 A N 2.526 125.158 122.820 -0.315 0.000 2.318 279 A HA 0.676 4.996 4.320 0.000 0.000 0.324 279 A C -0.745 176.633 177.584 -0.343 0.000 1.170 279 A CA -0.506 51.400 52.037 -0.219 0.000 0.810 279 A CB 0.346 19.300 19.000 -0.076 0.000 1.198 279 A HN 0.962 nan 8.150 nan 0.000 0.484 280 H N 0.612 119.734 119.070 0.086 0.000 2.489 280 H HA 0.459 5.015 4.556 0.000 0.000 0.343 280 H C -0.401 174.959 175.328 0.054 0.000 1.086 280 H CA -0.432 55.674 56.048 0.096 0.000 1.198 280 H CB 1.603 31.475 29.762 0.184 0.000 1.490 280 H HN 0.784 nan 8.280 nan 0.000 0.504 281 E N 3.839 124.123 120.200 0.139 0.000 2.200 281 E HA 0.341 4.691 4.350 0.000 0.000 0.283 281 E C -0.900 175.737 176.600 0.061 0.000 1.015 281 E CA -0.455 55.992 56.400 0.077 0.000 0.819 281 E CB 0.671 30.390 29.700 0.032 0.000 1.081 281 E HN 0.518 nan 8.360 nan 0.000 0.397 282 I N 5.357 125.936 120.570 0.016 0.000 2.418 282 I HA 0.300 4.471 4.170 0.000 0.000 0.287 282 I C -0.424 175.669 176.117 -0.041 0.000 1.008 282 I CA -0.799 60.477 61.300 -0.039 0.000 1.104 282 I CB 1.708 39.634 38.000 -0.123 0.000 1.264 282 I HN 0.523 nan 8.210 nan 0.000 0.438 283 M N 8.229 127.803 119.600 -0.043 0.000 2.259 283 M HA 0.568 5.048 4.480 0.000 0.000 0.304 283 M C -1.669 174.601 176.300 -0.050 0.000 1.019 283 M CA -0.440 54.836 55.300 -0.039 0.000 0.922 283 M CB 1.856 34.435 32.600 -0.034 0.000 1.600 283 M HN 0.463 nan 8.290 nan 0.000 0.433 284 I N 2.862 123.402 120.570 -0.049 0.000 2.493 284 I HA 0.428 4.598 4.170 0.000 0.000 0.298 284 I C 1.003 177.094 176.117 -0.043 0.000 0.998 284 I CA -1.015 60.252 61.300 -0.054 0.000 1.137 284 I CB 2.056 40.020 38.000 -0.060 0.000 1.310 284 I HN 0.825 nan 8.210 nan 0.000 0.445 285 G N 2.708 111.480 108.800 -0.047 0.000 2.391 285 G HA2 0.295 4.255 3.960 0.000 0.000 0.234 285 G HA3 0.295 4.255 3.960 0.000 0.000 0.234 285 G C -0.279 174.602 174.900 -0.033 0.000 1.284 285 G CA 0.367 45.443 45.100 -0.040 0.000 0.873 285 G HN 0.582 nan 8.290 nan 0.000 0.549 286 T N 3.722 118.260 114.554 -0.028 0.000 3.933 286 T HA 0.391 4.741 4.350 0.000 0.000 0.379 286 T C -1.764 172.925 174.700 -0.019 0.000 1.232 286 T CA -0.544 61.543 62.100 -0.022 0.000 1.122 286 T CB 1.825 70.681 68.868 -0.020 0.000 1.239 286 T HN 0.201 nan 8.240 nan 0.000 0.475 287 P HA -0.282 nan 4.420 nan 0.000 0.226 287 P C 1.357 178.649 177.300 -0.014 0.000 1.154 287 P CA 2.293 65.383 63.100 -0.016 0.000 0.918 287 P CB 0.139 31.831 31.700 -0.014 0.000 0.790 288 A N -0.938 121.875 122.820 -0.012 0.000 1.851 288 A HA -0.214 4.106 4.320 0.000 0.000 0.216 288 A C 2.275 179.853 177.584 -0.009 0.000 1.195 288 A CA 2.064 54.096 52.037 -0.009 0.000 0.622 288 A CB -1.602 17.394 19.000 -0.006 0.000 0.831 288 A HN 0.141 nan 8.150 nan 0.000 0.444 289 I N -0.882 119.681 120.570 -0.011 0.000 2.286 289 I HA -0.274 3.896 4.170 0.000 0.000 0.248 289 I C 2.667 178.774 176.117 -0.016 0.000 1.115 289 I CA 0.991 62.284 61.300 -0.012 0.000 1.392 289 I CB -0.543 37.448 38.000 -0.015 0.000 1.065 289 I HN 0.277 nan 8.210 nan 0.000 0.418 290 R N 1.300 121.789 120.500 -0.019 0.000 2.143 290 R HA -0.224 4.116 4.340 0.000 0.000 0.239 290 R C 1.967 178.255 176.300 -0.020 0.000 1.126 290 R CA 1.919 58.005 56.100 -0.022 0.000 0.927 290 R CB -1.545 28.741 30.300 -0.022 0.000 0.860 290 R HN 0.431 nan 8.270 nan 0.000 0.433 291 N N 1.088 119.779 118.700 -0.016 0.000 2.011 291 N HA -0.175 4.565 4.740 0.000 0.000 0.199 291 N C 2.034 177.536 175.510 -0.013 0.000 1.047 291 N CA 1.293 54.334 53.050 -0.014 0.000 0.863 291 N CB -0.833 37.648 38.487 -0.011 0.000 1.056 291 N HN 0.176 nan 8.380 nan 0.000 0.427 292 L N 0.465 121.682 121.223 -0.010 0.000 2.151 292 L HA -0.272 4.068 4.340 0.000 0.000 0.219 292 L C 2.000 178.864 176.870 -0.010 0.000 1.083 292 L CA 1.281 56.117 54.840 -0.007 0.000 0.782 292 L CB -0.494 41.562 42.059 -0.004 0.000 0.891 292 L HN 0.245 nan 8.230 nan 0.000 0.439 293 I N -1.536 119.025 120.570 -0.015 0.000 2.260 293 I HA -0.209 3.961 4.170 0.000 0.000 0.237 293 I C 2.745 178.849 176.117 -0.021 0.000 1.075 293 I CA 0.667 61.956 61.300 -0.019 0.000 1.376 293 I CB -0.534 37.451 38.000 -0.025 0.000 1.107 293 I HN 0.212 nan 8.210 nan 0.000 0.420 294 R N 1.787 122.273 120.500 -0.024 0.000 2.115 294 R HA -0.189 4.152 4.340 0.000 0.000 0.239 294 R C 0.889 177.176 176.300 -0.021 0.000 1.133 294 R CA 1.578 57.663 56.100 -0.026 0.000 0.935 294 R CB -0.347 29.938 30.300 -0.025 0.000 0.853 294 R HN 0.418 nan 8.270 nan 0.000 0.433 295 E N -0.394 119.796 120.200 -0.016 0.000 2.451 295 E HA -0.102 4.249 4.350 0.000 0.000 0.256 295 E C 0.136 176.729 176.600 -0.011 0.000 1.294 295 E CA 0.151 56.544 56.400 -0.012 0.000 1.005 295 E CB 0.329 30.023 29.700 -0.009 0.000 0.990 295 E HN 0.206 nan 8.360 nan 0.000 0.505 296 D N -0.404 119.992 120.400 -0.007 0.000 2.369 296 D HA 0.000 4.640 4.640 0.000 0.000 0.211 296 D C -0.301 175.998 176.300 -0.002 0.000 1.077 296 D CA 0.134 54.132 54.000 -0.005 0.000 0.842 296 D CB 0.315 41.113 40.800 -0.002 0.000 0.947 296 D HN 0.052 nan 8.370 nan 0.000 0.509 297 K N 0.928 121.327 120.400 -0.001 0.000 3.358 297 K HA 0.033 4.353 4.320 0.000 0.000 0.297 297 K C 1.223 177.825 176.600 0.004 0.000 1.064 297 K CA -0.067 56.221 56.287 0.003 0.000 1.144 297 K CB -0.036 32.467 32.500 0.003 0.000 1.289 297 K HN 0.072 nan 8.250 nan 0.000 0.372 298 V N 0.854 120.769 119.914 0.001 0.000 2.626 298 V HA -0.251 3.869 4.120 0.000 0.000 0.252 298 V C 2.088 178.185 176.094 0.005 0.000 1.067 298 V CA 1.839 64.138 62.300 -0.001 0.000 1.081 298 V CB -0.239 31.580 31.823 -0.007 0.000 0.686 298 V HN 0.547 nan 8.190 nan 0.000 0.468 299 A N 0.242 123.069 122.820 0.011 0.000 1.863 299 A HA -0.340 3.980 4.320 0.000 0.000 0.218 299 A C 1.633 179.242 177.584 0.041 0.000 1.233 299 A CA 2.241 54.293 52.037 0.024 0.000 0.655 299 A CB -0.818 18.197 19.000 0.024 0.000 0.839 299 A HN 0.749 nan 8.150 nan 0.000 0.454 300 Q N -0.742 119.079 119.800 0.036 0.000 2.634 300 Q HA 0.245 4.585 4.340 0.000 0.000 0.222 300 Q C 0.727 176.756 176.000 0.048 0.000 1.004 300 Q CA 0.486 56.316 55.803 0.046 0.000 0.965 300 Q CB -0.475 28.280 28.738 0.029 0.000 1.586 300 Q HN 0.793 nan 8.270 nan 0.000 0.409 301 M N -1.497 118.138 119.600 0.059 0.000 2.718 301 M HA 0.004 4.484 4.480 0.000 0.000 0.259 301 M C 1.397 177.759 176.300 0.103 0.000 1.240 301 M CA 0.852 56.179 55.300 0.045 0.000 1.210 301 M CB 0.032 32.632 32.600 -0.001 0.000 1.281 301 M HN 0.383 nan 8.290 nan 0.000 0.515 302 Y N 1.020 121.318 120.300 -0.004 0.000 2.002 302 Y HA -0.432 4.118 4.550 0.000 0.000 0.268 302 Y C 2.760 178.657 175.900 -0.005 0.000 1.177 302 Y CA 2.201 60.299 58.100 -0.003 0.000 1.111 302 Y CB -0.412 38.047 38.460 -0.001 0.000 0.952 302 Y HN 0.575 nan 8.280 nan 0.000 0.491 303 S N 0.080 115.888 115.700 0.182 0.000 2.400 303 S HA -0.250 4.220 4.470 0.000 0.000 0.232 303 S C 2.010 176.644 174.600 0.057 0.000 1.025 303 S CA 0.917 59.148 58.200 0.053 0.000 0.993 303 S CB -0.853 62.358 63.200 0.018 0.000 0.808 303 S HN 0.530 nan 8.310 nan 0.000 0.478 304 A N 2.252 125.113 122.820 0.068 0.000 1.883 304 A HA 0.014 4.334 4.320 0.000 0.000 0.217 304 A C 2.248 179.859 177.584 0.044 0.000 1.186 304 A CA 1.689 53.751 52.037 0.042 0.000 0.624 304 A CB -0.895 18.125 19.000 0.033 0.000 0.822 304 A HN 0.632 nan 8.150 nan 0.000 0.444 305 I N -0.810 119.805 120.570 0.076 0.000 2.315 305 I HA -0.291 3.879 4.170 0.000 0.000 0.248 305 I C 2.668 178.823 176.117 0.064 0.000 1.117 305 I CA 1.466 62.806 61.300 0.067 0.000 1.404 305 I CB -0.505 37.550 38.000 0.092 0.000 1.071 305 I HN 0.404 nan 8.210 nan 0.000 0.419 306 Q N 0.209 120.057 119.800 0.080 0.000 2.226 306 Q HA -0.165 4.175 4.340 0.000 0.000 0.204 306 Q C 1.950 177.957 176.000 0.011 0.000 0.975 306 Q CA 2.004 57.828 55.803 0.036 0.000 0.866 306 Q CB -0.161 28.571 28.738 -0.010 0.000 0.915 306 Q HN 0.631 nan 8.270 nan 0.000 0.440 307 T N -4.327 110.234 114.554 0.011 0.000 3.086 307 T HA 0.174 4.524 4.350 0.000 0.000 0.250 307 T C 1.453 176.153 174.700 -0.001 0.000 1.074 307 T CA 0.283 62.383 62.100 0.001 0.000 0.988 307 T CB 0.530 69.397 68.868 -0.001 0.000 0.988 307 T HN 0.229 nan 8.240 nan 0.000 0.530 308 G N 1.071 109.873 108.800 0.003 0.000 2.920 308 G HA2 0.429 4.389 3.960 0.000 0.000 0.208 308 G HA3 0.429 4.389 3.960 0.000 0.000 0.208 308 G C 0.919 175.810 174.900 -0.014 0.000 1.159 308 G CA -0.157 44.940 45.100 -0.006 0.000 0.784 308 G HN 0.736 nan 8.290 nan 0.000 0.535 313 M N 0.830 120.391 119.600 -0.065 0.000 2.157 313 M HA 0.493 4.973 4.480 0.000 0.000 0.304 313 M C 0.357 176.640 176.300 -0.028 0.000 1.171 313 M CA 0.274 55.542 55.300 -0.053 0.000 1.157 313 M CB 0.810 33.393 32.600 -0.029 0.000 1.403 313 M HN 0.393 nan 8.290 nan 0.000 0.473 314 Q N -0.527 119.270 119.800 -0.006 0.000 2.503 314 Q HA 0.358 4.698 4.340 0.000 0.000 0.268 314 Q C -1.597 174.440 176.000 0.062 0.000 0.982 314 Q CA -0.818 55.000 55.803 0.025 0.000 0.907 314 Q CB 0.994 29.741 28.738 0.017 0.000 1.467 314 Q HN 0.555 nan 8.270 nan 0.000 0.394 315 T N 2.459 117.077 114.554 0.107 0.000 2.900 315 T HA 0.075 4.425 4.350 0.000 0.000 0.307 315 T C 1.174 175.944 174.700 0.116 0.000 1.065 315 T CA -0.147 62.059 62.100 0.178 0.000 1.105 315 T CB 0.549 69.581 68.868 0.273 0.000 0.979 315 T HN 0.586 nan 8.240 nan 0.000 0.544 316 L N 2.730 124.016 121.223 0.106 0.000 1.994 316 L HA -0.066 4.274 4.340 0.000 0.000 0.208 316 L C 1.875 178.790 176.870 0.075 0.000 1.071 316 L CA 2.049 56.933 54.840 0.073 0.000 0.745 316 L CB -0.840 41.248 42.059 0.050 0.000 0.892 316 L HN 0.598 nan 8.230 nan 0.000 0.431 317 D N -0.483 119.977 120.400 0.100 0.000 2.116 317 D HA -0.306 4.334 4.640 0.000 0.000 0.193 317 D C 2.221 178.553 176.300 0.054 0.000 0.998 317 D CA 2.089 56.134 54.000 0.074 0.000 0.836 317 D CB -0.363 40.487 40.800 0.083 0.000 0.951 317 D HN 0.469 nan 8.370 nan 0.000 0.449 318 M N 0.169 119.806 119.600 0.062 0.000 2.088 318 M HA -0.262 4.218 4.480 0.000 0.000 0.256 318 M C 2.353 178.676 176.300 0.039 0.000 1.071 318 M CA 1.674 56.999 55.300 0.041 0.000 1.097 318 M CB -0.292 32.336 32.600 0.046 0.000 1.315 318 M HN 0.290 nan 8.290 nan 0.000 0.406 319 C N 0.775 120.105 119.300 0.050 0.000 2.413 319 C HA -0.164 4.296 4.460 0.000 0.000 0.276 319 C C 2.521 177.536 174.990 0.041 0.000 1.236 319 C CA 1.177 60.226 59.018 0.051 0.000 1.735 319 C CB -1.286 26.494 27.740 0.068 0.000 2.031 319 C HN 0.671 nan 8.230 nan 0.000 0.474 320 L N 1.842 123.086 121.223 0.035 0.000 1.951 320 L HA -0.265 4.075 4.340 0.000 0.000 0.222 320 L C 2.863 179.747 176.870 0.023 0.000 1.078 320 L CA 2.744 57.599 54.840 0.026 0.000 0.778 320 L CB -0.965 41.109 42.059 0.025 0.000 0.893 320 L HN 0.520 nan 8.230 nan 0.000 0.436 321 K N 0.298 120.711 120.400 0.021 0.000 2.077 321 K HA -0.220 4.100 4.320 0.000 0.000 0.213 321 K C 2.023 178.634 176.600 0.017 0.000 1.051 321 K CA 1.847 58.144 56.287 0.016 0.000 0.929 321 K CB -1.319 31.189 32.500 0.013 0.000 0.715 321 K HN 0.334 nan 8.250 nan 0.000 0.451 322 G N 2.221 111.034 108.800 0.021 0.000 2.597 322 G HA2 -0.211 3.749 3.960 0.000 0.000 0.222 322 G HA3 -0.211 3.749 3.960 0.000 0.000 0.222 322 G C 0.980 175.893 174.900 0.022 0.000 1.135 322 G CA 1.362 46.476 45.100 0.023 0.000 0.759 322 G HN 0.200 nan 8.290 nan 0.000 0.595 331 R N 3.021 123.526 120.500 0.008 0.000 2.104 331 R HA -0.026 4.314 4.340 0.000 0.000 0.219 331 R C 1.606 177.910 176.300 0.008 0.000 1.150 331 R CA 1.835 57.940 56.100 0.008 0.000 0.900 331 R CB -0.750 29.554 30.300 0.007 0.000 0.804 331 R HN 0.789 nan 8.270 nan 0.000 0.448 332 E N 0.909 121.114 120.200 0.007 0.000 2.130 332 E HA -0.234 4.116 4.350 0.000 0.000 0.196 332 E C 1.889 178.494 176.600 0.008 0.000 0.998 332 E CA 1.082 57.487 56.400 0.007 0.000 0.806 332 E CB -0.351 29.353 29.700 0.007 0.000 0.738 332 E HN 0.385 nan 8.360 nan 0.000 0.459 333 N N 0.137 118.842 118.700 0.008 0.000 2.049 333 N HA -0.285 4.455 4.740 0.000 0.000 0.198 333 N C 1.769 177.283 175.510 0.008 0.000 1.030 333 N CA 1.475 54.530 53.050 0.008 0.000 0.870 333 N CB -0.041 38.450 38.487 0.007 0.000 1.045 333 N HN 0.164 nan 8.380 nan 0.000 0.434 334 A N 1.074 123.900 122.820 0.009 0.000 1.831 334 A HA -0.003 4.317 4.320 0.000 0.000 0.213 334 A C 1.964 179.555 177.584 0.012 0.000 1.223 334 A CA 0.754 52.797 52.037 0.010 0.000 0.604 334 A CB -0.749 18.258 19.000 0.011 0.000 0.878 334 A HN 0.288 nan 8.150 nan 0.000 0.450 335 R N -0.071 120.437 120.500 0.012 0.000 2.375 335 R HA -0.266 4.074 4.340 0.000 0.000 0.270 335 R C 1.904 178.213 176.300 0.014 0.000 1.218 335 R CA 1.739 57.847 56.100 0.013 0.000 1.047 335 R CB -0.323 29.984 30.300 0.011 0.000 0.873 335 R HN 0.841 nan 8.270 nan 0.000 0.497 336 E N 0.459 120.666 120.200 0.012 0.000 2.427 336 E HA -0.123 4.227 4.350 0.000 0.000 0.196 336 E C 0.793 177.401 176.600 0.014 0.000 1.028 336 E CA 0.858 57.265 56.400 0.012 0.000 0.864 336 E CB 0.291 29.997 29.700 0.010 0.000 0.813 336 E HN 0.195 nan 8.360 nan 0.000 0.514 337 K N 0.210 120.619 120.400 0.015 0.000 2.438 337 K HA 0.293 4.613 4.320 0.000 0.000 0.205 337 K C -0.056 176.559 176.600 0.024 0.000 1.033 337 K CA -0.058 56.239 56.287 0.016 0.000 1.089 337 K CB 1.276 33.783 32.500 0.012 0.000 0.857 337 K HN 0.064 nan 8.250 nan 0.000 0.522 338 A N 1.533 124.369 122.820 0.028 0.000 2.386 338 A HA 0.054 4.374 4.320 0.000 0.000 0.246 338 A C 0.983 178.597 177.584 0.049 0.000 1.089 338 A CA 0.120 52.181 52.037 0.039 0.000 0.790 338 A CB 0.459 19.479 19.000 0.033 0.000 1.042 338 A HN 0.184 nan 8.150 nan 0.000 0.497 339 K N -0.338 120.107 120.400 0.076 0.000 2.361 339 K HA 0.172 4.492 4.320 0.000 0.000 0.196 339 K C -0.363 176.284 176.600 0.079 0.000 1.039 339 K CA 0.663 57.006 56.287 0.092 0.000 1.001 339 K CB 0.039 32.637 32.500 0.163 0.000 0.795 339 K HN 0.641 nan 8.250 nan 0.000 0.495 340 I N 2.581 123.186 120.570 0.060 0.000 2.649 340 I HA 0.270 4.440 4.170 0.000 0.000 0.275 340 I C -2.682 173.448 176.117 0.021 0.000 1.153 340 I CA -2.285 59.035 61.300 0.034 0.000 1.069 340 I CB 0.792 38.803 38.000 0.017 0.000 1.227 340 I HN -0.185 nan 8.210 nan 0.000 0.505 341 P HA 0.124 nan 4.420 nan 0.000 0.269 341 P C 0.063 177.368 177.300 0.009 0.000 1.211 341 P CA 0.583 63.692 63.100 0.014 0.000 0.781 341 P CB 0.777 32.485 31.700 0.014 0.000 0.877 342 E N 0.000 120.204 120.200 0.007 0.000 2.725 342 E HA 0.000 4.350 4.350 0.000 0.000 0.291 342 E CA 0.000 56.402 56.400 0.004 0.000 0.976 342 E CB 0.000 29.700 29.700 0.000 0.000 0.812 342 E HN 0.000 nan 8.360 nan 0.000 0.440