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 2ble_1_A DATA FIRST_RESID 1 DATA SEQUENCE MPRIDADLKL DFKDVLLRPK RSSLKSRAEV DLERTFTFRN SKQTYSGIPI DATA SEQUENCE IVANMDTVGT FEMAAVMSQH SMFTAIHKHY SLDDWKLFAT NHPECLQNVA DATA SEQUENCE VSSGSGQNDL EKMTSILEAV PQVKFICLDV ANGYSEHFVE FVKLVRAKFP DATA SEQUENCE EHTIMAGNVV TGEMVEELIL SGADIIKVGV GPGSVCTTRT KTGVGYPQLS DATA SEQUENCE AVIECADSAH GLKGHIISDG GCTCPGDVAK AFGAGADFVM LGGMFSGHTE DATA SEQUENCE CAGEVIXXXX RKLKLFYGMS SDTAMNKHXX GVAEYRASEG KTVEVPYKGD DATA SEQUENCE VENTILDILG GLRSTCTYVG AAKLKELSRR ATFIRVTQQH NTV 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 0.000 176.297 176.300 -0.005 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.004 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 P HA 0.823 nan 4.420 nan 0.000 0.276 2 P C -0.318 176.976 177.300 -0.009 0.000 1.243 2 P CA -0.390 62.705 63.100 -0.009 0.000 0.768 2 P CB 0.521 32.215 31.700 -0.011 0.000 0.856 3 R N 1.420 121.915 120.500 -0.009 0.000 2.888 3 R HA 0.808 5.148 4.340 0.001 0.000 0.264 3 R C -1.186 175.107 176.300 -0.012 0.000 1.045 3 R CA -1.039 55.056 56.100 -0.009 0.000 0.962 3 R CB 1.359 31.656 30.300 -0.005 0.000 1.210 3 R HN 0.295 nan 8.270 nan 0.000 0.479 4 I N 1.329 121.891 120.570 -0.013 0.000 2.478 4 I HA 0.175 4.345 4.170 0.001 0.000 0.287 4 I C -0.919 175.188 176.117 -0.017 0.000 1.042 4 I CA -1.079 60.210 61.300 -0.019 0.000 1.067 4 I CB 2.041 40.028 38.000 -0.022 0.000 1.233 4 I HN 0.668 nan 8.210 nan 0.000 0.431 5 D N 4.574 124.962 120.400 -0.019 0.000 2.458 5 D HA 0.142 4.782 4.640 0.001 0.000 0.243 5 D C 1.001 177.288 176.300 -0.023 0.000 1.146 5 D CA 0.269 54.260 54.000 -0.015 0.000 0.877 5 D CB 1.792 42.585 40.800 -0.012 0.000 1.176 5 D HN 0.669 nan 8.370 nan 0.000 0.461 6 A N 3.816 126.627 122.820 -0.015 0.000 2.015 6 A HA -0.116 4.204 4.320 0.001 0.000 0.219 6 A C 0.993 178.564 177.584 -0.022 0.000 1.163 6 A CA 0.822 52.849 52.037 -0.016 0.000 0.646 6 A CB -0.233 18.762 19.000 -0.008 0.000 0.806 6 A HN 0.644 nan 8.150 nan 0.000 0.448 7 D N -0.123 120.264 120.400 -0.023 0.000 2.325 7 D HA 0.345 4.985 4.640 0.001 0.000 0.251 7 D C -0.219 176.050 176.300 -0.052 0.000 1.196 7 D CA -0.424 53.559 54.000 -0.027 0.000 0.866 7 D CB 0.353 41.144 40.800 -0.014 0.000 1.101 7 D HN 0.145 nan 8.370 nan 0.000 0.476 8 L N 4.261 125.453 121.223 -0.052 0.000 2.455 8 L HA 0.205 4.545 4.340 0.001 0.000 0.272 8 L C -0.458 176.358 176.870 -0.091 0.000 1.174 8 L CA 0.254 55.051 54.840 -0.071 0.000 0.869 8 L CB 0.309 42.336 42.059 -0.055 0.000 1.130 8 L HN 0.233 nan 8.230 nan 0.000 0.474 9 K N 7.120 127.437 120.400 -0.139 0.000 2.264 9 K HA 0.391 4.712 4.320 0.001 0.000 0.277 9 K C -0.661 175.845 176.600 -0.156 0.000 1.067 9 K CA -0.299 55.884 56.287 -0.174 0.000 0.900 9 K CB 0.870 33.172 32.500 -0.331 0.000 1.124 9 K HN 0.623 nan 8.250 nan 0.000 0.469 10 L N 1.393 122.537 121.223 -0.131 0.000 2.439 10 L HA 0.317 4.657 4.340 0.001 0.000 0.261 10 L C 0.811 177.578 176.870 -0.172 0.000 1.153 10 L CA -0.363 54.401 54.840 -0.127 0.000 0.808 10 L CB 0.516 42.510 42.059 -0.109 0.000 1.126 10 L HN 0.500 nan 8.230 nan 0.000 0.460 11 D N -0.500 119.801 120.400 -0.165 0.000 2.650 11 D HA 0.270 4.911 4.640 0.001 0.000 0.255 11 D C 0.747 176.971 176.300 -0.126 0.000 1.135 11 D CA -0.476 53.375 54.000 -0.248 0.000 1.099 11 D CB 1.339 42.007 40.800 -0.220 0.000 1.273 11 D HN 0.194 nan 8.370 nan 0.000 0.628 12 F N 0.837 120.763 119.950 -0.041 0.000 2.171 12 F HA -0.094 4.433 4.527 0.001 0.000 0.300 12 F C 2.336 178.131 175.800 -0.009 0.000 1.090 12 F CA 1.107 59.093 58.000 -0.023 0.000 1.293 12 F CB -0.639 38.360 39.000 -0.001 0.000 1.013 12 F HN 0.382 nan 8.300 nan 0.000 0.486 13 K N -0.170 120.329 120.400 0.164 0.000 2.280 13 K HA -0.137 4.183 4.320 0.001 0.000 0.202 13 K C 0.826 177.454 176.600 0.047 0.000 1.047 13 K CA 1.793 58.131 56.287 0.084 0.000 0.942 13 K CB -0.386 32.153 32.500 0.065 0.000 0.739 13 K HN 0.172 nan 8.250 nan 0.000 0.457 14 D N 1.561 121.982 120.400 0.035 0.000 2.349 14 D HA -0.000 4.640 4.640 0.001 0.000 0.215 14 D C 0.698 177.020 176.300 0.036 0.000 1.016 14 D CA 0.571 54.580 54.000 0.015 0.000 0.870 14 D CB 0.614 41.404 40.800 -0.017 0.000 0.917 14 D HN 0.262 nan 8.370 nan 0.000 0.524 15 V N -2.334 117.624 119.914 0.074 0.000 3.160 15 V HA 0.673 4.793 4.120 0.001 0.000 0.310 15 V C -0.957 175.243 176.094 0.175 0.000 1.181 15 V CA -1.026 61.355 62.300 0.134 0.000 1.047 15 V CB 2.708 34.629 31.823 0.163 0.000 1.068 15 V HN -0.182 nan 8.190 nan 0.000 0.441 16 L N 1.385 122.732 121.223 0.207 0.000 2.371 16 L HA 0.606 4.946 4.340 0.001 0.000 0.262 16 L C -0.934 176.036 176.870 0.167 0.000 1.006 16 L CA -0.759 54.181 54.840 0.167 0.000 0.818 16 L CB 2.327 44.435 42.059 0.082 0.000 1.354 16 L HN 0.582 nan 8.230 nan 0.000 0.415 17 L N 2.269 123.529 121.223 0.062 0.000 2.331 17 L HA 0.410 4.751 4.340 0.001 0.000 0.278 17 L C 0.399 177.250 176.870 -0.032 0.000 1.106 17 L CA -0.178 54.608 54.840 -0.090 0.000 0.824 17 L CB 0.775 42.751 42.059 -0.139 0.000 1.142 17 L HN 0.497 nan 8.230 nan 0.000 0.443 18 R N 5.011 125.480 120.500 -0.052 0.000 2.389 18 R HA 0.276 4.616 4.340 0.001 0.000 0.295 18 R C -2.283 174.006 176.300 -0.017 0.000 1.075 18 R CA -1.430 54.656 56.100 -0.023 0.000 1.005 18 R CB 0.778 31.064 30.300 -0.023 0.000 0.987 18 R HN 0.304 nan 8.270 nan 0.000 0.452 19 P HA 0.134 nan 4.420 nan 0.000 0.272 19 P C -1.242 176.059 177.300 0.002 0.000 1.223 19 P CA 0.016 63.122 63.100 0.011 0.000 0.784 19 P CB 0.848 32.535 31.700 -0.022 0.000 0.923 20 K N 0.856 121.264 120.400 0.013 0.000 2.480 20 K HA 0.433 4.753 4.320 0.001 0.000 0.258 20 K C -0.103 176.504 176.600 0.011 0.000 0.990 20 K CA -0.975 55.315 56.287 0.005 0.000 0.857 20 K CB 2.064 34.564 32.500 -0.000 0.000 1.384 20 K HN 0.255 nan 8.250 nan 0.000 0.446 21 R N 1.127 121.629 120.500 0.004 0.000 2.570 21 R HA 0.111 4.451 4.340 0.001 0.000 0.277 21 R C 0.027 176.332 176.300 0.008 0.000 1.039 21 R CA 0.402 56.505 56.100 0.005 0.000 1.065 21 R CB 0.390 30.690 30.300 0.001 0.000 0.964 21 R HN 0.832 nan 8.270 nan 0.000 0.428 22 S N -0.523 115.184 115.700 0.011 0.000 2.661 22 S HA 0.164 4.634 4.470 0.001 0.000 0.268 22 S C 0.009 174.615 174.600 0.009 0.000 1.162 22 S CA -0.634 57.572 58.200 0.010 0.000 0.817 22 S CB 1.427 64.635 63.200 0.013 0.000 1.141 22 S HN 0.482 nan 8.310 nan 0.000 0.477 23 S N 0.115 115.819 115.700 0.005 0.000 2.597 23 S HA 0.365 4.835 4.470 0.001 0.000 0.224 23 S C 0.149 174.752 174.600 0.005 0.000 0.955 23 S CA -0.536 57.667 58.200 0.004 0.000 0.933 23 S CB -0.825 62.374 63.200 -0.001 0.000 0.788 23 S HN 0.592 nan 8.310 nan 0.000 0.488 24 L N 1.616 122.845 121.223 0.011 0.000 2.325 24 L HA 0.421 4.761 4.340 0.001 0.000 0.284 24 L C 1.720 178.602 176.870 0.021 0.000 1.089 24 L CA -0.431 54.415 54.840 0.011 0.000 0.836 24 L CB 0.560 42.624 42.059 0.009 0.000 1.184 24 L HN 0.327 nan 8.230 nan 0.000 0.444 25 K N 2.556 122.964 120.400 0.013 0.000 2.155 25 K HA 0.037 4.357 4.320 0.001 0.000 0.203 25 K C 0.873 177.489 176.600 0.026 0.000 1.052 25 K CA 1.315 57.612 56.287 0.017 0.000 0.948 25 K CB -0.083 32.422 32.500 0.008 0.000 0.728 25 K HN 0.823 nan 8.250 nan 0.000 0.448 26 S N -2.458 113.254 115.700 0.019 0.000 2.645 26 S HA 0.248 4.719 4.470 0.001 0.000 0.268 26 S C 0.531 175.124 174.600 -0.011 0.000 1.110 26 S CA 0.014 58.225 58.200 0.018 0.000 0.823 26 S CB 0.881 64.090 63.200 0.014 0.000 1.091 26 S HN 0.510 nan 8.310 nan 0.000 0.466 27 R N 0.451 120.935 120.500 -0.026 0.000 2.193 27 R HA 0.247 4.587 4.340 0.001 0.000 0.213 27 R C 1.724 177.993 176.300 -0.052 0.000 1.055 27 R CA 1.108 57.169 56.100 -0.066 0.000 0.995 27 R CB -0.737 29.503 30.300 -0.100 0.000 0.893 27 R HN 0.743 nan 8.270 nan 0.000 0.459 28 A N 1.613 124.414 122.820 -0.031 0.000 2.209 28 A HA -0.059 4.262 4.320 0.001 0.000 0.212 28 A C 1.552 179.118 177.584 -0.031 0.000 1.158 28 A CA 0.780 52.800 52.037 -0.028 0.000 0.742 28 A CB -0.225 18.765 19.000 -0.017 0.000 0.790 28 A HN 0.530 nan 8.150 nan 0.000 0.472 29 E N -0.166 120.015 120.200 -0.032 0.000 2.204 29 E HA -0.021 4.329 4.350 0.001 0.000 0.194 29 E C -0.107 176.466 176.600 -0.044 0.000 0.989 29 E CA 0.305 56.685 56.400 -0.033 0.000 0.824 29 E CB -0.113 29.570 29.700 -0.027 0.000 0.756 29 E HN 0.390 nan 8.360 nan 0.000 0.477 30 V N 2.533 122.415 119.914 -0.055 0.000 2.555 30 V HA 0.016 4.136 4.120 0.001 0.000 0.286 30 V C -0.037 176.015 176.094 -0.070 0.000 1.044 30 V CA -0.222 62.038 62.300 -0.068 0.000 1.026 30 V CB 1.113 32.885 31.823 -0.085 0.000 0.981 30 V HN 0.043 nan 8.190 nan 0.000 0.480 31 D N 4.057 124.410 120.400 -0.078 0.000 2.329 31 D HA 0.325 4.965 4.640 0.001 0.000 0.232 31 D C 0.472 176.706 176.300 -0.110 0.000 1.088 31 D CA -0.253 53.696 54.000 -0.085 0.000 0.835 31 D CB 1.410 42.160 40.800 -0.083 0.000 1.078 31 D HN 0.410 nan 8.370 nan 0.000 0.495 32 L N 2.545 123.704 121.223 -0.106 0.000 2.592 32 L HA 0.217 4.557 4.340 0.001 0.000 0.227 32 L C 1.130 177.913 176.870 -0.145 0.000 1.127 32 L CA -0.023 54.735 54.840 -0.137 0.000 0.884 32 L CB -0.027 41.973 42.059 -0.097 0.000 1.065 32 L HN 0.436 nan 8.230 nan 0.000 0.457 33 E N 1.498 121.618 120.200 -0.134 0.000 2.331 33 E HA 0.256 4.606 4.350 0.001 0.000 0.272 33 E C -0.295 176.168 176.600 -0.229 0.000 1.036 33 E CA -0.356 55.951 56.400 -0.154 0.000 0.864 33 E CB 0.932 30.549 29.700 -0.139 0.000 1.035 33 E HN 0.143 nan 8.360 nan 0.000 0.408 34 R N 1.765 122.081 120.500 -0.306 0.000 2.803 34 R HA 0.400 4.740 4.340 0.001 0.000 0.276 34 R C -1.089 174.884 176.300 -0.546 0.000 0.978 34 R CA -0.746 55.055 56.100 -0.499 0.000 0.939 34 R CB 2.370 32.179 30.300 -0.818 0.000 1.179 34 R HN 0.464 nan 8.270 nan 0.000 0.472 35 T N 2.633 116.858 114.554 -0.548 0.000 2.786 35 T HA 0.500 4.851 4.350 0.001 0.000 0.283 35 T C -1.190 173.293 174.700 -0.362 0.000 0.992 35 T CA -0.309 61.564 62.100 -0.378 0.000 0.954 35 T CB 0.346 69.083 68.868 -0.219 0.000 0.934 35 T HN 0.170 nan 8.240 nan 0.000 0.440 36 F N 1.630 121.552 119.950 -0.046 0.000 2.508 36 F HA 0.572 5.100 4.527 0.001 0.000 0.325 36 F C 0.745 176.278 175.800 -0.445 0.000 1.090 36 F CA -1.000 56.858 58.000 -0.235 0.000 0.945 36 F CB 2.139 40.892 39.000 -0.411 0.000 1.156 36 F HN 0.303 nan 8.300 nan 0.000 0.463 37 T N 3.955 118.430 114.554 -0.132 0.000 2.809 37 T HA 0.505 4.855 4.350 0.001 0.000 0.284 37 T C -0.728 173.891 174.700 -0.135 0.000 0.992 37 T CA -0.402 61.575 62.100 -0.205 0.000 0.957 37 T CB 0.254 69.111 68.868 -0.018 0.000 0.942 37 T HN 0.071 nan 8.240 nan 0.000 0.439 38 F N 1.855 121.887 119.950 0.137 0.000 2.389 38 F HA 0.444 4.971 4.527 0.001 0.000 0.337 38 F C 1.893 177.762 175.800 0.114 0.000 1.112 38 F CA -1.271 56.796 58.000 0.112 0.000 1.192 38 F CB 0.716 39.721 39.000 0.007 0.000 1.185 38 F HN 0.475 nan 8.300 nan 0.000 0.552 39 R N 1.048 121.748 120.500 0.334 0.000 2.075 39 R HA -0.125 4.216 4.340 0.001 0.000 0.232 39 R C 1.081 177.456 176.300 0.126 0.000 1.126 39 R CA 1.681 57.893 56.100 0.186 0.000 0.963 39 R CB 0.039 30.430 30.300 0.152 0.000 0.858 39 R HN 0.651 nan 8.270 nan 0.000 0.435 40 N N -0.823 117.947 118.700 0.117 0.000 2.571 40 N HA -0.066 4.675 4.740 0.001 0.000 0.195 40 N C 1.678 177.219 175.510 0.053 0.000 1.040 40 N CA 1.202 54.287 53.050 0.059 0.000 0.890 40 N CB -0.043 38.458 38.487 0.023 0.000 1.233 40 N HN 0.180 nan 8.380 nan 0.000 0.435 41 S N 1.133 116.866 115.700 0.056 0.000 2.447 41 S HA -0.028 4.442 4.470 0.001 0.000 0.233 41 S C 0.689 175.331 174.600 0.069 0.000 1.006 41 S CA 0.734 58.956 58.200 0.037 0.000 0.957 41 S CB -0.056 63.129 63.200 -0.025 0.000 0.773 41 S HN 0.096 nan 8.310 nan 0.000 0.507 42 K N -0.289 120.183 120.400 0.119 0.000 3.341 42 K HA -0.115 4.206 4.320 0.001 0.000 0.305 42 K C -0.552 176.112 176.600 0.106 0.000 1.270 42 K CA 1.023 57.372 56.287 0.104 0.000 0.897 42 K CB -1.927 30.610 32.500 0.062 0.000 1.264 42 K HN 0.578 nan 8.250 nan 0.000 0.468 43 Q N 0.223 120.124 119.800 0.168 0.000 2.256 43 Q HA 0.388 4.729 4.340 0.001 0.000 0.232 43 Q C 0.270 176.375 176.000 0.175 0.000 0.965 43 Q CA 0.059 55.960 55.803 0.163 0.000 0.908 43 Q CB 1.107 29.934 28.738 0.148 0.000 1.209 43 Q HN 0.048 nan 8.270 nan 0.000 0.489 44 T N 1.407 116.042 114.554 0.136 0.000 2.856 44 T HA 0.503 4.853 4.350 0.001 0.000 0.283 44 T C -1.222 173.624 174.700 0.244 0.000 1.008 44 T CA -0.488 61.658 62.100 0.076 0.000 0.997 44 T CB 0.661 69.550 68.868 0.035 0.000 0.992 44 T HN 0.459 nan 8.240 nan 0.000 0.454 45 Y N 1.048 121.409 120.300 0.101 0.000 2.477 45 Y HA 0.679 5.229 4.550 0.001 0.000 0.347 45 Y C -1.057 174.928 175.900 0.141 0.000 0.981 45 Y CA -0.624 57.661 58.100 0.309 0.000 1.033 45 Y CB 1.731 40.613 38.460 0.704 0.000 1.245 45 Y HN 0.569 nan 8.280 nan 0.000 0.455 46 S N 3.383 118.668 115.700 -0.692 0.000 2.594 46 S HA 0.895 5.366 4.470 0.001 0.000 0.296 46 S C -0.526 173.530 174.600 -0.906 0.000 1.124 46 S CA -0.200 57.549 58.200 -0.752 0.000 1.011 46 S CB 1.391 64.395 63.200 -0.326 0.000 1.016 46 S HN 1.257 nan 8.310 nan 0.000 0.485 47 G N 1.285 109.628 108.800 -0.763 0.000 2.342 47 G HA2 0.431 4.391 3.960 0.001 0.000 0.297 47 G HA3 0.431 4.391 3.960 0.001 0.000 0.297 47 G C -1.689 173.216 174.900 0.009 0.000 1.313 47 G CA -0.905 44.052 45.100 -0.238 0.000 0.830 47 G HN 0.628 nan 8.290 nan 0.000 0.506 48 I N 2.512 123.156 120.570 0.123 0.000 2.421 48 I HA 0.214 4.385 4.170 0.001 0.000 0.291 48 I C -1.482 174.816 176.117 0.300 0.000 1.089 48 I CA -1.504 59.882 61.300 0.142 0.000 1.354 48 I CB 1.489 39.565 38.000 0.127 0.000 1.413 48 I HN 0.150 nan 8.210 nan 0.000 0.513 49 P HA 0.139 nan 4.420 nan 0.000 0.238 49 P C -0.333 177.296 177.300 0.548 0.000 1.714 49 P CA 0.548 63.866 63.100 0.363 0.000 0.908 49 P CB -0.413 31.294 31.700 0.010 0.000 1.893 50 I N 1.591 122.451 120.570 0.483 0.000 2.436 50 I HA 0.389 4.559 4.170 0.001 0.000 0.289 50 I C 0.338 176.701 176.117 0.410 0.000 1.010 50 I CA -1.052 60.518 61.300 0.451 0.000 1.098 50 I CB 2.164 40.412 38.000 0.415 0.000 1.266 50 I HN -0.126 nan 8.210 nan 0.000 0.434 51 I N 6.516 127.301 120.570 0.358 0.000 2.378 51 I HA 0.307 4.477 4.170 0.001 0.000 0.291 51 I C -0.111 176.185 176.117 0.298 0.000 0.992 51 I CA -1.034 60.451 61.300 0.307 0.000 1.154 51 I CB 1.883 39.983 38.000 0.166 0.000 1.315 51 I HN 0.153 nan 8.210 nan 0.000 0.448 52 V N 5.698 125.727 119.914 0.192 0.000 2.529 52 V HA 0.152 4.272 4.120 0.001 0.000 0.292 52 V C 1.014 177.207 176.094 0.165 0.000 1.028 52 V CA -0.396 61.991 62.300 0.145 0.000 1.074 52 V CB 0.766 32.511 31.823 -0.130 0.000 0.958 52 V HN 0.878 nan 8.190 nan 0.000 0.481 53 A N 4.730 127.673 122.820 0.205 0.000 2.466 53 A HA 0.220 4.540 4.320 0.001 0.000 0.238 53 A C 0.963 178.620 177.584 0.121 0.000 1.074 53 A CA -0.335 51.791 52.037 0.148 0.000 0.774 53 A CB -0.036 19.054 19.000 0.150 0.000 1.015 53 A HN 1.007 nan 8.150 nan 0.000 0.498 54 N N 2.064 120.825 118.700 0.100 0.000 3.243 54 N HA 0.119 4.859 4.740 0.001 0.000 0.310 54 N C -0.519 175.064 175.510 0.122 0.000 1.313 54 N CA 0.277 53.398 53.050 0.119 0.000 1.204 54 N CB -0.403 38.164 38.487 0.133 0.000 1.483 54 N HN 0.592 nan 8.380 nan 0.000 0.553 55 M N -0.467 119.192 119.600 0.099 0.000 2.528 55 M HA 0.206 4.686 4.480 0.001 0.000 0.318 55 M C 0.534 176.823 176.300 -0.017 0.000 1.195 55 M CA -0.670 54.647 55.300 0.029 0.000 1.000 55 M CB 1.222 33.828 32.600 0.010 0.000 1.615 55 M HN -0.033 nan 8.290 nan 0.000 0.469 56 D N 0.402 120.698 120.400 -0.173 0.000 2.116 56 D HA -0.189 4.452 4.640 0.001 0.000 0.193 56 D C 1.733 177.894 176.300 -0.231 0.000 0.998 56 D CA 2.393 56.193 54.000 -0.332 0.000 0.836 56 D CB 0.073 40.668 40.800 -0.342 0.000 0.951 56 D HN 0.807 nan 8.370 nan 0.000 0.449 57 T N -2.195 112.223 114.554 -0.227 0.000 3.035 57 T HA -0.003 4.347 4.350 0.001 0.000 0.259 57 T C 1.883 176.621 174.700 0.064 0.000 1.078 57 T CA 0.793 62.851 62.100 -0.071 0.000 1.132 57 T CB -0.079 68.755 68.868 -0.057 0.000 0.900 57 T HN 0.169 nan 8.240 nan 0.000 0.480 58 V N -1.690 118.286 119.914 0.103 0.000 3.523 58 V HA 0.548 4.668 4.120 0.001 0.000 0.255 58 V C 1.781 177.912 176.094 0.063 0.000 1.226 58 V CA 0.389 62.762 62.300 0.121 0.000 1.092 58 V CB -0.667 31.279 31.823 0.205 0.000 0.817 58 V HN 0.426 nan 8.190 nan 0.000 0.458 59 G N 2.820 111.669 108.800 0.082 0.000 3.717 59 G HA2 0.421 4.382 3.960 0.001 0.000 0.258 59 G HA3 0.421 4.382 3.960 0.001 0.000 0.258 59 G C 0.377 175.248 174.900 -0.049 0.000 1.088 59 G CA 0.588 45.705 45.100 0.028 0.000 1.737 59 G HN 0.667 nan 8.290 nan 0.000 0.648 60 T N -2.990 111.515 114.554 -0.081 0.000 2.923 60 T HA 0.518 4.868 4.350 0.001 0.000 0.281 60 T C 0.944 175.413 174.700 -0.384 0.000 0.995 60 T CA -0.718 61.310 62.100 -0.119 0.000 0.985 60 T CB 1.208 70.087 68.868 0.019 0.000 1.114 60 T HN -0.079 nan 8.240 nan 0.000 0.548 61 F N 0.789 120.499 119.950 -0.401 0.000 2.098 61 F HA 0.136 4.663 4.527 0.000 0.000 0.294 61 F C 2.506 178.062 175.800 -0.406 0.000 1.107 61 F CA 0.970 58.503 58.000 -0.777 0.000 1.234 61 F CB -1.211 37.170 39.000 -1.032 0.000 1.002 61 F HN 0.595 nan 8.300 nan 0.000 0.472 62 E N -0.232 119.951 120.200 -0.029 0.000 2.108 62 E HA -0.317 4.033 4.350 0.001 0.000 0.203 62 E C 2.087 178.646 176.600 -0.068 0.000 1.022 62 E CA 1.977 58.362 56.400 -0.026 0.000 0.823 62 E CB -0.589 29.130 29.700 0.031 0.000 0.744 62 E HN 0.261 nan 8.360 nan 0.000 0.456 63 M N 0.147 119.693 119.600 -0.089 0.000 2.117 63 M HA -0.096 4.384 4.480 0.001 0.000 0.262 63 M C 2.034 178.242 176.300 -0.154 0.000 1.065 63 M CA 1.855 57.077 55.300 -0.130 0.000 1.114 63 M CB -0.434 32.077 32.600 -0.149 0.000 1.361 63 M HN 0.143 nan 8.290 nan 0.000 0.408 64 A N -0.315 122.409 122.820 -0.160 0.000 1.908 64 A HA -0.072 4.248 4.320 0.001 0.000 0.218 64 A C 2.301 179.857 177.584 -0.046 0.000 1.181 64 A CA 2.140 54.108 52.037 -0.116 0.000 0.627 64 A CB -1.470 17.444 19.000 -0.143 0.000 0.818 64 A HN 0.631 nan 8.150 nan 0.000 0.445 65 A N -1.107 121.668 122.820 -0.076 0.000 2.121 65 A HA 0.182 4.502 4.320 0.001 0.000 0.218 65 A C 2.040 179.595 177.584 -0.047 0.000 1.154 65 A CA 1.552 53.517 52.037 -0.121 0.000 0.679 65 A CB -0.412 18.359 19.000 -0.382 0.000 0.795 65 A HN 0.358 nan 8.150 nan 0.000 0.458 66 V N -0.770 119.120 119.914 -0.039 0.000 2.492 66 V HA -0.123 3.998 4.120 0.001 0.000 0.241 66 V C 2.502 178.640 176.094 0.073 0.000 1.041 66 V CA 1.293 63.604 62.300 0.018 0.000 1.057 66 V CB -0.448 31.357 31.823 -0.030 0.000 0.711 66 V HN 0.444 nan 8.190 nan 0.000 0.468 67 M N -0.084 119.500 119.600 -0.027 0.000 2.106 67 M HA -0.174 4.306 4.480 0.001 0.000 0.259 67 M C 2.438 178.790 176.300 0.086 0.000 1.068 67 M CA 1.786 57.077 55.300 -0.015 0.000 1.100 67 M CB -1.416 31.122 32.600 -0.103 0.000 1.351 67 M HN 0.394 nan 8.290 nan 0.000 0.404 68 S N -0.031 115.699 115.700 0.050 0.000 2.402 68 S HA -0.140 4.330 4.470 0.001 0.000 0.229 68 S C 1.755 176.385 174.600 0.051 0.000 1.021 68 S CA 1.008 59.239 58.200 0.052 0.000 0.974 68 S CB -0.073 63.148 63.200 0.035 0.000 0.800 68 S HN 0.535 nan 8.310 nan 0.000 0.484 69 Q N -0.577 119.252 119.800 0.048 0.000 2.364 69 Q HA -0.075 4.265 4.340 0.001 0.000 0.209 69 Q C 0.857 176.755 176.000 -0.169 0.000 0.977 69 Q CA 0.956 56.733 55.803 -0.043 0.000 0.885 69 Q CB -0.111 28.595 28.738 -0.053 0.000 0.941 69 Q HN 0.687 nan 8.270 nan 0.000 0.464 70 H N -1.402 117.673 119.070 0.009 0.000 2.672 70 H HA 0.229 4.785 4.556 0.000 0.000 0.277 70 H C 0.316 175.666 175.328 0.036 0.000 1.074 70 H CA 0.026 56.085 56.048 0.018 0.000 1.173 70 H CB 0.984 30.758 29.762 0.020 0.000 1.558 70 H HN 0.075 nan 8.280 nan 0.000 0.539 71 S N 0.707 116.474 115.700 0.111 0.000 3.561 71 S HA -0.202 4.269 4.470 0.001 0.000 0.318 71 S C 0.531 175.247 174.600 0.194 0.000 1.181 71 S CA 0.633 58.899 58.200 0.111 0.000 0.916 71 S CB -1.365 61.865 63.200 0.050 0.000 0.966 71 S HN 0.399 nan 8.310 nan 0.000 0.550 72 M N -0.439 119.286 119.600 0.207 0.000 2.513 72 M HA 0.715 5.196 4.480 0.001 0.000 0.291 72 M C 0.024 176.487 176.300 0.272 0.000 1.190 72 M CA -0.221 55.234 55.300 0.257 0.000 0.960 72 M CB 0.669 33.382 32.600 0.188 0.000 1.517 72 M HN 0.261 nan 8.290 nan 0.000 0.499 73 F N -0.846 119.175 119.950 0.119 0.000 2.579 73 F HA 0.592 5.119 4.527 0.000 0.000 0.324 73 F C -0.848 174.952 175.800 -0.000 0.000 1.058 73 F CA -0.284 57.758 58.000 0.071 0.000 0.944 73 F CB 2.008 41.054 39.000 0.077 0.000 1.245 73 F HN 0.355 nan 8.300 nan 0.000 0.477 74 T N 3.274 117.715 114.554 -0.189 0.000 2.937 74 T HA 0.607 4.957 4.350 0.001 0.000 0.297 74 T C -0.989 173.705 174.700 -0.010 0.000 0.991 74 T CA -0.558 61.501 62.100 -0.069 0.000 0.990 74 T CB 1.362 70.131 68.868 -0.165 0.000 0.991 74 T HN 0.722 nan 8.240 nan 0.000 0.440 75 A N 4.748 127.653 122.820 0.143 0.000 2.316 75 A HA 0.593 4.913 4.320 0.001 0.000 0.311 75 A C 0.365 178.000 177.584 0.086 0.000 1.339 75 A CA -0.593 51.543 52.037 0.164 0.000 0.960 75 A CB -0.226 18.871 19.000 0.163 0.000 1.152 75 A HN 0.746 nan 8.150 nan 0.000 0.547 76 I N 3.361 123.975 120.570 0.074 0.000 2.575 76 I HA 0.068 4.238 4.170 0.001 0.000 0.285 76 I C 1.048 177.208 176.117 0.071 0.000 1.085 76 I CA -0.037 61.236 61.300 -0.043 0.000 1.403 76 I CB 0.453 38.364 38.000 -0.148 0.000 1.409 76 I HN 0.908 nan 8.210 nan 0.000 0.557 77 H N 5.110 124.194 119.070 0.024 0.000 2.771 77 H HA 0.115 4.671 4.556 0.001 0.000 0.364 77 H C 0.718 176.057 175.328 0.020 0.000 1.133 77 H CA -0.468 55.591 56.048 0.018 0.000 1.423 77 H CB 0.406 30.149 29.762 -0.032 0.000 1.425 77 H HN 0.570 nan 8.280 nan 0.000 0.606 78 K N 1.849 122.312 120.400 0.104 0.000 2.487 78 K HA -0.036 4.284 4.320 0.001 0.000 0.192 78 K C 0.122 176.597 176.600 -0.208 0.000 1.027 78 K CA 0.319 56.557 56.287 -0.082 0.000 1.054 78 K CB 0.044 32.402 32.500 -0.237 0.000 0.824 78 K HN 0.680 nan 8.250 nan 0.000 0.510 79 H N -0.346 118.877 119.070 0.255 0.000 2.563 79 H HA 0.060 4.616 4.556 0.001 0.000 0.264 79 H C -0.128 175.287 175.328 0.144 0.000 0.957 79 H CA -0.022 56.068 56.048 0.070 0.000 1.173 79 H CB -0.156 29.503 29.762 -0.173 0.000 1.420 79 H HN 0.101 nan 8.280 nan 0.000 0.551 80 Y N 2.235 122.669 120.300 0.223 0.000 2.578 80 Y HA -0.047 4.503 4.550 0.001 0.000 0.339 80 Y C 1.471 177.536 175.900 0.276 0.000 1.231 80 Y CA -0.173 58.013 58.100 0.143 0.000 1.461 80 Y CB 0.540 38.903 38.460 -0.161 0.000 1.323 80 Y HN 0.028 nan 8.280 nan 0.000 0.590 81 S N 1.840 117.817 115.700 0.462 0.000 2.681 81 S HA 0.196 4.666 4.470 0.001 0.000 0.270 81 S C 0.881 175.746 174.600 0.443 0.000 1.209 81 S CA -0.804 57.613 58.200 0.362 0.000 0.988 81 S CB 0.875 64.233 63.200 0.262 0.000 1.006 81 S HN 0.669 nan 8.310 nan 0.000 0.558 82 L N 0.834 122.236 121.223 0.299 0.000 2.012 82 L HA -0.071 4.270 4.340 0.001 0.000 0.210 82 L C 1.866 178.893 176.870 0.262 0.000 1.073 82 L CA 2.127 57.121 54.840 0.258 0.000 0.748 82 L CB -1.173 40.973 42.059 0.144 0.000 0.891 82 L HN 0.768 nan 8.230 nan 0.000 0.431 83 D N -0.407 120.115 120.400 0.204 0.000 2.117 83 D HA -0.178 4.463 4.640 0.001 0.000 0.197 83 D C 1.804 178.205 176.300 0.167 0.000 0.987 83 D CA 1.334 55.430 54.000 0.160 0.000 0.829 83 D CB -0.206 40.670 40.800 0.127 0.000 0.961 83 D HN 0.418 nan 8.370 nan 0.000 0.460 84 D N -0.227 120.303 120.400 0.218 0.000 2.092 84 D HA -0.167 4.474 4.640 0.001 0.000 0.193 84 D C 2.091 178.406 176.300 0.025 0.000 0.994 84 D CA 0.762 54.865 54.000 0.171 0.000 0.828 84 D CB -0.588 40.402 40.800 0.318 0.000 0.963 84 D HN 0.363 nan 8.370 nan 0.000 0.450 85 W N 1.498 122.842 121.300 0.074 0.000 2.338 85 W HA -0.123 4.537 4.660 0.001 0.000 0.304 85 W C 2.525 179.008 176.519 -0.060 0.000 1.212 85 W CA 0.957 58.290 57.345 -0.020 0.000 1.264 85 W CB -0.120 29.402 29.460 0.104 0.000 1.142 85 W HN 0.001 nan 8.180 nan 0.000 0.512 86 K N -0.554 119.980 120.400 0.224 0.000 2.148 86 K HA -0.155 4.165 4.320 0.001 0.000 0.204 86 K C 1.853 178.462 176.600 0.016 0.000 1.050 86 K CA 1.048 57.399 56.287 0.106 0.000 0.942 86 K CB -0.577 31.978 32.500 0.091 0.000 0.724 86 K HN 0.086 nan 8.250 nan 0.000 0.446 87 L N 0.479 121.699 121.223 -0.004 0.000 2.023 87 L HA -0.094 4.247 4.340 0.001 0.000 0.205 87 L C 2.012 178.805 176.870 -0.127 0.000 1.073 87 L CA 1.421 56.229 54.840 -0.055 0.000 0.745 87 L CB -0.600 41.444 42.059 -0.026 0.000 0.900 87 L HN 0.049 nan 8.230 nan 0.000 0.435 88 F N 0.602 120.266 119.950 -0.476 0.000 2.115 88 F HA -0.332 4.195 4.527 0.000 0.000 0.300 88 F C 2.271 177.892 175.800 -0.298 0.000 1.092 88 F CA 1.629 59.233 58.000 -0.660 0.000 1.245 88 F CB -0.837 37.150 39.000 -1.688 0.000 0.995 88 F HN 0.184 nan 8.300 nan 0.000 0.481 89 A N -1.080 121.581 122.820 -0.265 0.000 1.898 89 A HA -0.143 4.177 4.320 0.001 0.000 0.216 89 A C 2.229 179.669 177.584 -0.240 0.000 1.181 89 A CA 2.113 54.008 52.037 -0.237 0.000 0.620 89 A CB -1.353 17.620 19.000 -0.046 0.000 0.819 89 A HN 0.421 nan 8.150 nan 0.000 0.442 90 T N 0.566 115.010 114.554 -0.184 0.000 2.777 90 T HA -0.106 4.244 4.350 0.001 0.000 0.266 90 T C 1.797 176.351 174.700 -0.243 0.000 1.040 90 T CA 1.621 63.623 62.100 -0.163 0.000 1.141 90 T CB -0.335 68.468 68.868 -0.108 0.000 0.868 90 T HN 0.478 nan 8.240 nan 0.000 0.444 91 N N 0.486 118.990 118.700 -0.326 0.000 2.333 91 N HA -0.021 4.720 4.740 0.001 0.000 0.178 91 N C 0.469 175.486 175.510 -0.822 0.000 1.018 91 N CA 0.887 53.633 53.050 -0.506 0.000 0.882 91 N CB 0.095 38.318 38.487 -0.441 0.000 0.984 91 N HN 0.468 nan 8.380 nan 0.000 0.434 92 H N -0.933 117.861 119.070 -0.459 0.000 2.616 92 H HA 0.221 4.777 4.556 0.001 0.000 0.229 92 H C -1.689 173.340 175.328 -0.499 0.000 1.418 92 H CA -1.158 54.594 56.048 -0.493 0.000 1.248 92 H CB 1.364 30.748 29.762 -0.630 0.000 1.822 92 H HN 0.153 nan 8.280 nan 0.000 0.522 93 P HA -0.207 nan 4.420 nan 0.000 0.216 93 P C 1.562 178.797 177.300 -0.108 0.000 1.150 93 P CA 1.340 64.332 63.100 -0.179 0.000 0.843 93 P CB 0.388 32.011 31.700 -0.129 0.000 0.787 94 E N -0.145 120.008 120.200 -0.079 0.000 2.409 94 E HA -0.126 4.225 4.350 0.001 0.000 0.198 94 E C 1.445 178.038 176.600 -0.013 0.000 1.024 94 E CA 0.926 57.306 56.400 -0.032 0.000 0.861 94 E CB -1.511 28.177 29.700 -0.020 0.000 0.788 94 E HN 0.254 nan 8.360 nan 0.000 0.521 95 C N 0.616 119.890 119.300 -0.042 0.000 2.634 95 C HA 0.267 4.727 4.460 0.001 0.000 0.268 95 C C 2.630 177.660 174.990 0.067 0.000 1.322 95 C CA -0.326 58.702 59.018 0.017 0.000 1.737 95 C CB -0.913 26.866 27.740 0.065 0.000 1.976 95 C HN 0.354 nan 8.230 nan 0.000 0.547 96 L N 1.862 123.105 121.223 0.033 0.000 2.191 96 L HA -0.222 4.119 4.340 0.001 0.000 0.212 96 L C 2.947 179.910 176.870 0.155 0.000 1.103 96 L CA 1.598 56.518 54.840 0.135 0.000 0.769 96 L CB -0.779 41.334 42.059 0.090 0.000 0.908 96 L HN 0.549 nan 8.230 nan 0.000 0.438 97 Q N -0.482 119.395 119.800 0.128 0.000 2.436 97 Q HA -0.116 4.224 4.340 0.001 0.000 0.209 97 Q C 0.486 176.607 176.000 0.202 0.000 0.965 97 Q CA 0.982 56.905 55.803 0.200 0.000 0.910 97 Q CB -0.159 28.685 28.738 0.177 0.000 0.980 97 Q HN 0.488 nan 8.270 nan 0.000 0.491 98 N N 1.140 119.850 118.700 0.017 0.000 2.328 98 N HA 0.170 4.910 4.740 0.001 0.000 0.247 98 N C -0.590 174.351 175.510 -0.947 0.000 1.165 98 N CA 0.208 53.085 53.050 -0.288 0.000 0.873 98 N CB 1.667 40.105 38.487 -0.083 0.000 1.125 98 N HN 0.252 nan 8.380 nan 0.000 0.513 99 V N -3.100 116.433 119.914 -0.635 0.000 3.078 99 V HA 0.997 5.117 4.120 0.001 0.000 0.311 99 V C -0.850 175.207 176.094 -0.063 0.000 1.138 99 V CA -1.215 60.797 62.300 -0.480 0.000 1.007 99 V CB 1.792 33.658 31.823 0.072 0.000 1.045 99 V HN 0.009 nan 8.190 nan 0.000 0.432 100 A N 1.776 124.686 122.820 0.150 0.000 2.374 100 A HA 0.885 5.206 4.320 0.001 0.000 0.317 100 A C -0.611 177.157 177.584 0.307 0.000 1.094 100 A CA -0.567 51.671 52.037 0.335 0.000 0.765 100 A CB 1.902 21.138 19.000 0.394 0.000 1.268 100 A HN 1.947 nan 8.150 nan 0.000 0.438 101 V N 1.553 121.572 119.914 0.176 0.000 2.644 101 V HA 0.642 4.762 4.120 0.001 0.000 0.295 101 V C 0.187 176.342 176.094 0.102 0.000 1.053 101 V CA 0.020 62.373 62.300 0.088 0.000 0.987 101 V CB 1.719 33.363 31.823 -0.297 0.000 1.006 101 V HN 0.959 nan 8.190 nan 0.000 0.472 102 S N 3.758 119.543 115.700 0.142 0.000 2.578 102 S HA 0.777 5.247 4.470 0.001 0.000 0.301 102 S C -0.644 174.014 174.600 0.097 0.000 1.091 102 S CA -0.432 57.852 58.200 0.141 0.000 1.032 102 S CB 1.676 64.990 63.200 0.191 0.000 1.064 102 S HN 1.065 nan 8.310 nan 0.000 0.508 103 S N 0.855 116.638 115.700 0.138 0.000 2.537 103 S HA 0.693 5.163 4.470 0.001 0.000 0.271 103 S C 0.032 174.737 174.600 0.175 0.000 1.148 103 S CA -0.470 57.788 58.200 0.097 0.000 0.868 103 S CB 0.897 64.169 63.200 0.120 0.000 1.115 103 S HN 0.883 nan 8.310 nan 0.000 0.461 104 G N 1.250 110.034 108.800 -0.027 0.000 2.516 104 G HA2 0.382 4.343 3.960 0.001 0.000 0.276 104 G HA3 0.382 4.343 3.960 0.001 0.000 0.276 104 G C 0.965 175.795 174.900 -0.118 0.000 1.390 104 G CA 0.107 45.197 45.100 -0.017 0.000 1.050 104 G HN 1.363 nan 8.290 nan 0.000 0.519 105 S N -1.376 114.102 115.700 -0.371 0.000 2.575 105 S HA 0.287 4.757 4.470 0.001 0.000 0.215 105 S C 1.154 175.405 174.600 -0.582 0.000 0.966 105 S CA 0.181 57.754 58.200 -1.046 0.000 0.911 105 S CB 0.025 62.660 63.200 -0.942 0.000 0.780 105 S HN 0.847 nan 8.310 nan 0.000 0.514 106 G N 0.911 109.551 108.800 -0.267 0.000 2.527 106 G HA2 0.286 4.246 3.960 0.001 0.000 0.248 106 G HA3 0.286 4.246 3.960 0.001 0.000 0.248 106 G C 0.356 175.230 174.900 -0.044 0.000 1.231 106 G CA -0.507 44.514 45.100 -0.132 0.000 0.838 106 G HN 0.371 nan 8.290 nan 0.000 0.570 107 Q N 0.832 120.630 119.800 -0.004 0.000 2.096 107 Q HA -0.176 4.164 4.340 0.001 0.000 0.204 107 Q C 2.148 178.171 176.000 0.038 0.000 0.982 107 Q CA 1.647 57.475 55.803 0.043 0.000 0.850 107 Q CB -0.062 28.698 28.738 0.037 0.000 0.901 107 Q HN 0.652 nan 8.270 nan 0.000 0.422 108 N N 0.896 119.603 118.700 0.012 0.000 2.069 108 N HA -0.158 4.582 4.740 0.001 0.000 0.191 108 N C 1.305 176.822 175.510 0.011 0.000 1.031 108 N CA 1.555 54.612 53.050 0.011 0.000 0.852 108 N CB -0.452 38.035 38.487 -0.001 0.000 1.018 108 N HN 0.301 nan 8.380 nan 0.000 0.423 109 D N 0.820 121.214 120.400 -0.011 0.000 2.106 109 D HA -0.136 4.505 4.640 0.001 0.000 0.191 109 D C 2.055 178.382 176.300 0.044 0.000 0.997 109 D CA 0.534 54.524 54.000 -0.016 0.000 0.834 109 D CB -0.501 40.262 40.800 -0.063 0.000 0.956 109 D HN 0.079 nan 8.370 nan 0.000 0.448 110 L N 1.321 122.606 121.223 0.103 0.000 2.012 110 L HA -0.184 4.157 4.340 0.001 0.000 0.210 110 L C 1.958 178.894 176.870 0.109 0.000 1.073 110 L CA 1.836 56.774 54.840 0.163 0.000 0.748 110 L CB -0.579 41.626 42.059 0.244 0.000 0.891 110 L HN 0.048 nan 8.230 nan 0.000 0.431 111 E N -0.760 119.488 120.200 0.080 0.000 2.077 111 E HA -0.289 4.062 4.350 0.001 0.000 0.193 111 E C 2.195 178.822 176.600 0.044 0.000 0.989 111 E CA 1.504 57.940 56.400 0.060 0.000 0.800 111 E CB -0.143 29.584 29.700 0.045 0.000 0.746 111 E HN 0.452 nan 8.360 nan 0.000 0.452 112 K N 0.744 121.163 120.400 0.033 0.000 2.057 112 K HA -0.147 4.173 4.320 0.001 0.000 0.206 112 K C 2.248 178.839 176.600 -0.015 0.000 1.050 112 K CA 1.144 57.444 56.287 0.022 0.000 0.935 112 K CB -0.070 32.449 32.500 0.031 0.000 0.715 112 K HN 0.058 nan 8.250 nan 0.000 0.439 113 M N 0.538 120.120 119.600 -0.030 0.000 2.108 113 M HA -0.197 4.283 4.480 0.001 0.000 0.261 113 M C 1.647 177.876 176.300 -0.119 0.000 1.066 113 M CA 2.013 57.246 55.300 -0.111 0.000 1.107 113 M CB -0.192 32.348 32.600 -0.100 0.000 1.356 113 M HN 0.096 nan 8.290 nan 0.000 0.406 114 T N 0.297 114.856 114.554 0.009 0.000 2.746 114 T HA -0.135 4.215 4.350 0.001 0.000 0.267 114 T C 1.883 176.605 174.700 0.036 0.000 1.039 114 T CA 1.860 64.027 62.100 0.112 0.000 1.142 114 T CB -0.470 68.506 68.868 0.180 0.000 0.866 114 T HN 0.740 nan 8.240 nan 0.000 0.444 115 S N 1.181 116.887 115.700 0.009 0.000 2.382 115 S HA -0.044 4.427 4.470 0.001 0.000 0.228 115 S C 2.066 176.644 174.600 -0.037 0.000 1.027 115 S CA 0.807 59.008 58.200 0.003 0.000 0.991 115 S CB -0.725 62.485 63.200 0.017 0.000 0.823 115 S HN 0.482 nan 8.310 nan 0.000 0.469 116 I N 1.411 121.913 120.570 -0.113 0.000 2.163 116 I HA -0.112 4.058 4.170 0.001 0.000 0.240 116 I C 2.461 178.448 176.117 -0.217 0.000 1.081 116 I CA 1.185 62.344 61.300 -0.236 0.000 1.353 116 I CB -0.352 37.331 38.000 -0.529 0.000 1.054 116 I HN 0.271 nan 8.210 nan 0.000 0.407 117 L N 0.152 121.246 121.223 -0.214 0.000 2.127 117 L HA -0.227 4.113 4.340 0.001 0.000 0.211 117 L C 2.417 179.281 176.870 -0.011 0.000 1.089 117 L CA 1.471 56.220 54.840 -0.152 0.000 0.757 117 L CB -0.610 41.259 42.059 -0.315 0.000 0.899 117 L HN 0.300 nan 8.230 nan 0.000 0.434 118 E N 0.109 120.316 120.200 0.012 0.000 2.072 118 E HA -0.151 4.200 4.350 0.001 0.000 0.190 118 E C 2.275 178.890 176.600 0.026 0.000 0.982 118 E CA 1.059 57.483 56.400 0.040 0.000 0.803 118 E CB -0.145 29.580 29.700 0.041 0.000 0.755 118 E HN 0.472 nan 8.360 nan 0.000 0.453 119 A N 0.753 123.578 122.820 0.009 0.000 2.119 119 A HA -0.009 4.311 4.320 0.001 0.000 0.217 119 A C 1.026 178.625 177.584 0.024 0.000 1.153 119 A CA 0.626 52.675 52.037 0.020 0.000 0.692 119 A CB 0.428 19.445 19.000 0.028 0.000 0.799 119 A HN 0.073 nan 8.150 nan 0.000 0.458 120 V N 1.042 120.963 119.914 0.012 0.000 2.383 120 V HA 0.197 4.317 4.120 0.001 0.000 0.264 120 V C -2.040 174.080 176.094 0.043 0.000 1.001 120 V CA -0.828 61.491 62.300 0.032 0.000 0.828 120 V CB 1.377 33.230 31.823 0.049 0.000 1.069 120 V HN 0.223 nan 8.190 nan 0.000 0.451 121 P HA -0.120 nan 4.420 nan 0.000 0.225 121 P C 1.072 178.410 177.300 0.064 0.000 1.148 121 P CA 0.919 64.063 63.100 0.073 0.000 0.779 121 P CB 0.500 32.233 31.700 0.055 0.000 0.780 122 Q N -0.584 119.252 119.800 0.061 0.000 2.369 122 Q HA 0.015 4.355 4.340 0.001 0.000 0.206 122 Q C 0.670 176.735 176.000 0.107 0.000 0.963 122 Q CA 0.466 56.310 55.803 0.068 0.000 0.894 122 Q CB -0.596 28.177 28.738 0.058 0.000 0.965 122 Q HN 0.107 nan 8.270 nan 0.000 0.475 123 V N 2.096 122.082 119.914 0.119 0.000 2.439 123 V HA 0.051 4.171 4.120 0.001 0.000 0.271 123 V C 0.672 176.863 176.094 0.162 0.000 1.040 123 V CA 0.224 62.621 62.300 0.161 0.000 1.002 123 V CB 0.993 32.865 31.823 0.081 0.000 1.000 123 V HN 0.161 nan 8.190 nan 0.000 0.477 124 K N 4.505 125.021 120.400 0.192 0.000 2.506 124 K HA 0.353 4.674 4.320 0.001 0.000 0.204 124 K C -0.661 175.881 176.600 -0.097 0.000 1.045 124 K CA 0.120 56.388 56.287 -0.032 0.000 1.074 124 K CB 0.606 33.038 32.500 -0.115 0.000 0.842 124 K HN 0.498 nan 8.250 nan 0.000 0.514 125 F N 0.348 120.382 119.950 0.140 0.000 2.551 125 F HA 0.513 5.040 4.527 0.001 0.000 0.316 125 F C 0.077 175.900 175.800 0.038 0.000 1.089 125 F CA -0.952 57.105 58.000 0.094 0.000 0.915 125 F CB 1.791 40.930 39.000 0.231 0.000 1.186 125 F HN -0.279 nan 8.300 nan 0.000 0.456 126 I N 2.536 123.181 120.570 0.125 0.000 2.465 126 I HA 0.334 4.504 4.170 0.001 0.000 0.291 126 I C -1.260 174.888 176.117 0.051 0.000 1.014 126 I CA -0.659 60.649 61.300 0.012 0.000 1.093 126 I CB 1.937 39.851 38.000 -0.144 0.000 1.267 126 I HN 0.527 nan 8.210 nan 0.000 0.431 127 C N 8.076 127.424 119.300 0.080 0.000 2.301 127 C HA 0.634 5.094 4.460 0.001 0.000 0.323 127 C C -0.449 174.629 174.990 0.147 0.000 1.265 127 C CA -0.474 58.602 59.018 0.097 0.000 1.503 127 C CB -0.388 27.419 27.740 0.112 0.000 2.195 127 C HN 0.628 nan 8.230 nan 0.000 0.477 128 L N 6.365 127.699 121.223 0.185 0.000 2.322 128 L HA 0.639 4.980 4.340 0.001 0.000 0.281 128 L C -0.700 176.374 176.870 0.340 0.000 1.014 128 L CA -0.084 54.956 54.840 0.334 0.000 0.815 128 L CB 1.536 43.846 42.059 0.419 0.000 1.247 128 L HN 0.590 nan 8.230 nan 0.000 0.421 129 D N 2.676 123.250 120.400 0.291 0.000 2.964 129 D HA 0.565 5.206 4.640 0.001 0.000 0.234 129 D C -0.898 175.398 176.300 -0.006 0.000 1.223 129 D CA -0.064 53.965 54.000 0.048 0.000 0.889 129 D CB 3.216 43.937 40.800 -0.132 0.000 1.609 129 D HN 0.278 nan 8.370 nan 0.000 0.523 130 V N -1.666 118.072 119.914 -0.294 0.000 3.167 130 V HA 0.847 4.967 4.120 0.001 0.000 0.310 130 V C 0.780 176.736 176.094 -0.229 0.000 1.207 130 V CA -0.577 61.549 62.300 -0.290 0.000 1.059 130 V CB 1.376 32.838 31.823 -0.603 0.000 1.079 130 V HN 0.515 nan 8.190 nan 0.000 0.446 131 A N 0.686 123.420 122.820 -0.143 0.000 1.898 131 A HA 0.150 4.470 4.320 0.001 0.000 0.214 131 A C 1.154 178.685 177.584 -0.087 0.000 1.183 131 A CA 1.745 53.726 52.037 -0.093 0.000 0.622 131 A CB -0.602 18.366 19.000 -0.053 0.000 0.824 131 A HN 0.977 nan 8.150 nan 0.000 0.444 132 N N -0.199 118.441 118.700 -0.099 0.000 2.626 132 N HA 0.379 5.119 4.740 0.001 0.000 0.242 132 N C 0.582 176.076 175.510 -0.027 0.000 1.005 132 N CA 0.250 53.292 53.050 -0.012 0.000 0.905 132 N CB 1.077 39.578 38.487 0.024 0.000 1.128 132 N HN 0.071 nan 8.380 nan 0.000 0.512 133 G N 1.131 109.936 108.800 0.009 0.000 2.744 133 G HA2 -0.107 3.854 3.960 0.001 0.000 0.211 133 G HA3 -0.107 3.854 3.960 0.001 0.000 0.211 133 G C 0.396 175.354 174.900 0.097 0.000 1.143 133 G CA 0.411 45.495 45.100 -0.026 0.000 0.788 133 G HN 0.601 nan 8.290 nan 0.000 0.534 134 Y N 1.401 121.749 120.300 0.081 0.000 2.457 134 Y HA 0.188 4.738 4.550 0.001 0.000 0.263 134 Y C 1.716 177.686 175.900 0.117 0.000 1.164 134 Y CA -0.209 57.946 58.100 0.092 0.000 1.274 134 Y CB 0.399 38.885 38.460 0.043 0.000 1.097 134 Y HN 0.171 nan 8.280 nan 0.000 0.523 135 S N -0.023 115.833 115.700 0.260 0.000 2.565 135 S HA 0.053 4.524 4.470 0.001 0.000 0.276 135 S C 1.010 175.766 174.600 0.260 0.000 1.326 135 S CA -0.708 57.641 58.200 0.248 0.000 1.045 135 S CB 1.238 64.575 63.200 0.230 0.000 0.918 135 S HN 0.221 nan 8.310 nan 0.000 0.505 136 E N 1.714 122.045 120.200 0.218 0.000 2.204 136 E HA -0.157 4.194 4.350 0.001 0.000 0.195 136 E C 1.529 178.171 176.600 0.070 0.000 0.990 136 E CA 1.424 57.888 56.400 0.106 0.000 0.821 136 E CB -0.508 29.206 29.700 0.023 0.000 0.750 136 E HN 0.874 nan 8.360 nan 0.000 0.477 137 H N -0.511 118.635 119.070 0.127 0.000 2.387 137 H HA -0.101 4.455 4.556 0.001 0.000 0.299 137 H C 1.659 177.133 175.328 0.243 0.000 1.090 137 H CA 1.324 57.458 56.048 0.143 0.000 1.332 137 H CB -0.300 29.520 29.762 0.098 0.000 1.386 137 H HN 0.105 nan 8.280 nan 0.000 0.516 138 F N 0.613 120.680 119.950 0.194 0.000 2.186 138 F HA -0.147 4.380 4.527 0.001 0.000 0.299 138 F C 2.157 178.063 175.800 0.176 0.000 1.090 138 F CA 0.556 58.670 58.000 0.191 0.000 1.307 138 F CB -0.658 38.421 39.000 0.132 0.000 1.019 138 F HN -0.064 nan 8.300 nan 0.000 0.489 139 V N 0.379 120.354 119.914 0.100 0.000 2.255 139 V HA -0.285 3.836 4.120 0.001 0.000 0.247 139 V C 2.447 178.508 176.094 -0.055 0.000 1.051 139 V CA 2.237 64.504 62.300 -0.055 0.000 1.018 139 V CB -0.571 31.248 31.823 -0.006 0.000 0.641 139 V HN 0.229 nan 8.190 nan 0.000 0.445 140 E N -0.733 119.476 120.200 0.015 0.000 2.152 140 E HA -0.169 4.181 4.350 0.001 0.000 0.192 140 E C 1.952 178.592 176.600 0.065 0.000 0.983 140 E CA 1.008 57.416 56.400 0.014 0.000 0.818 140 E CB -0.381 29.323 29.700 0.006 0.000 0.758 140 E HN 0.640 nan 8.360 nan 0.000 0.467 141 F N 1.537 121.474 119.950 -0.022 0.000 2.134 141 F HA -0.187 4.340 4.527 0.001 0.000 0.299 141 F C 2.166 177.919 175.800 -0.078 0.000 1.097 141 F CA 0.884 58.883 58.000 -0.001 0.000 1.264 141 F CB -0.302 38.766 39.000 0.113 0.000 1.001 141 F HN -0.216 nan 8.300 nan 0.000 0.479 142 V N 0.834 120.575 119.914 -0.288 0.000 2.332 142 V HA -0.336 3.785 4.120 0.001 0.000 0.248 142 V C 2.395 178.320 176.094 -0.281 0.000 1.055 142 V CA 2.272 64.325 62.300 -0.411 0.000 1.038 142 V CB -0.718 30.826 31.823 -0.466 0.000 0.651 142 V HN 0.295 nan 8.190 nan 0.000 0.450 143 K N -0.471 119.817 120.400 -0.188 0.000 2.103 143 K HA -0.212 4.109 4.320 0.001 0.000 0.207 143 K C 2.083 178.600 176.600 -0.139 0.000 1.048 143 K CA 1.554 57.761 56.287 -0.134 0.000 0.930 143 K CB -0.374 32.074 32.500 -0.087 0.000 0.716 143 K HN 0.304 nan 8.250 nan 0.000 0.444 144 L N 0.766 121.893 121.223 -0.160 0.000 2.027 144 L HA -0.138 4.203 4.340 0.001 0.000 0.206 144 L C 1.985 178.739 176.870 -0.193 0.000 1.074 144 L CA 1.468 56.219 54.840 -0.149 0.000 0.745 144 L CB -0.251 41.750 42.059 -0.096 0.000 0.898 144 L HN -0.108 nan 8.230 nan 0.000 0.433 145 V N -0.074 119.661 119.914 -0.299 0.000 2.427 145 V HA -0.221 3.899 4.120 0.001 0.000 0.248 145 V C 2.792 178.870 176.094 -0.027 0.000 1.051 145 V CA 1.697 63.898 62.300 -0.165 0.000 1.048 145 V CB -0.775 30.838 31.823 -0.350 0.000 0.666 145 V HN 0.503 nan 8.190 nan 0.000 0.456 146 R N 1.542 121.981 120.500 -0.101 0.000 2.083 146 R HA -0.114 4.226 4.340 0.001 0.000 0.237 146 R C 2.106 178.375 176.300 -0.053 0.000 1.137 146 R CA 2.164 58.232 56.100 -0.054 0.000 0.951 146 R CB -1.116 29.135 30.300 -0.081 0.000 0.851 146 R HN 0.422 nan 8.270 nan 0.000 0.434 147 A N 0.634 123.396 122.820 -0.096 0.000 1.898 147 A HA -0.106 4.214 4.320 0.001 0.000 0.216 147 A C 2.068 179.541 177.584 -0.184 0.000 1.181 147 A CA 1.656 53.626 52.037 -0.112 0.000 0.620 147 A CB -0.396 18.540 19.000 -0.106 0.000 0.819 147 A HN 0.412 nan 8.150 nan 0.000 0.442 148 K N -1.665 118.560 120.400 -0.291 0.000 2.097 148 K HA -0.067 4.253 4.320 0.001 0.000 0.206 148 K C -0.629 175.456 176.600 -0.858 0.000 1.049 148 K CA 0.972 56.879 56.287 -0.633 0.000 0.933 148 K CB -0.112 31.857 32.500 -0.885 0.000 0.717 148 K HN 0.499 nan 8.250 nan 0.000 0.442 149 F N 0.439 120.328 119.950 -0.101 0.000 2.531 149 F HA 0.237 4.764 4.527 0.001 0.000 0.333 149 F C -1.969 173.846 175.800 0.026 0.000 1.292 149 F CA -2.256 55.708 58.000 -0.061 0.000 1.184 149 F CB 1.391 40.251 39.000 -0.233 0.000 1.426 149 F HN -0.118 nan 8.300 nan 0.000 0.559 150 P HA -0.100 nan 4.420 nan 0.000 0.230 150 P C 0.422 177.772 177.300 0.084 0.000 1.158 150 P CA 1.279 64.423 63.100 0.073 0.000 0.769 150 P CB 0.401 32.115 31.700 0.023 0.000 0.807 151 E N -1.689 118.591 120.200 0.134 0.000 2.538 151 E HA 0.070 4.421 4.350 0.001 0.000 0.207 151 E C -0.299 176.249 176.600 -0.087 0.000 1.002 151 E CA -0.189 56.228 56.400 0.029 0.000 0.952 151 E CB 0.022 29.721 29.700 -0.002 0.000 1.031 151 E HN 0.449 nan 8.360 nan 0.000 0.476 152 H N 0.396 119.450 119.070 -0.027 0.000 2.473 152 H HA 0.197 4.753 4.556 0.001 0.000 0.327 152 H C -0.175 175.023 175.328 -0.218 0.000 1.105 152 H CA -0.013 55.958 56.048 -0.128 0.000 1.280 152 H CB 1.158 30.844 29.762 -0.126 0.000 1.450 152 H HN -0.201 nan 8.280 nan 0.000 0.492 153 T N 4.402 118.747 114.554 -0.348 0.000 2.814 153 T HA 0.258 4.609 4.350 0.001 0.000 0.297 153 T C 0.590 175.089 174.700 -0.336 0.000 0.956 153 T CA -0.187 61.600 62.100 -0.522 0.000 1.123 153 T CB -0.064 68.100 68.868 -1.174 0.000 0.902 153 T HN 0.361 nan 8.240 nan 0.000 0.528 154 I N 4.383 124.801 120.570 -0.253 0.000 2.330 154 I HA 0.302 4.472 4.170 0.001 0.000 0.289 154 I C 0.140 176.165 176.117 -0.154 0.000 1.001 154 I CA -0.489 60.719 61.300 -0.153 0.000 1.193 154 I CB 1.075 39.000 38.000 -0.124 0.000 1.345 154 I HN 0.441 nan 8.210 nan 0.000 0.461 155 M N 6.156 125.694 119.600 -0.103 0.000 2.144 155 M HA 0.616 5.096 4.480 0.001 0.000 0.356 155 M C -0.143 176.155 176.300 -0.003 0.000 1.217 155 M CA -0.123 55.120 55.300 -0.095 0.000 1.087 155 M CB 1.473 34.001 32.600 -0.119 0.000 1.609 155 M HN 0.635 nan 8.290 nan 0.000 0.467 156 A N 2.498 125.333 122.820 0.025 0.000 2.393 156 A HA 1.001 5.321 4.320 0.001 0.000 0.306 156 A C -0.321 177.387 177.584 0.206 0.000 1.050 156 A CA -0.416 51.723 52.037 0.170 0.000 0.724 156 A CB 1.563 20.604 19.000 0.069 0.000 1.248 156 A HN 0.929 nan 8.150 nan 0.000 0.424 157 G N 0.659 109.626 108.800 0.278 0.000 2.554 157 G HA2 0.529 4.489 3.960 0.001 0.000 0.306 157 G HA3 0.529 4.489 3.960 0.001 0.000 0.306 157 G C -1.913 172.962 174.900 -0.041 0.000 1.320 157 G CA -0.700 44.480 45.100 0.133 0.000 0.800 157 G HN 0.682 nan 8.290 nan 0.000 0.481 158 N N -0.914 117.747 118.700 -0.065 0.000 2.272 158 N HA 0.767 5.507 4.740 0.001 0.000 0.305 158 N C -0.082 175.429 175.510 0.003 0.000 1.103 158 N CA -0.322 52.719 53.050 -0.015 0.000 0.791 158 N CB 2.353 40.829 38.487 -0.019 0.000 1.356 158 N HN 0.894 nan 8.380 nan 0.000 0.486 159 V N -1.508 118.393 119.914 -0.022 0.000 3.156 159 V HA 0.766 4.886 4.120 0.001 0.000 0.311 159 V C 0.179 176.278 176.094 0.009 0.000 1.208 159 V CA -0.684 61.596 62.300 -0.033 0.000 1.063 159 V CB 1.635 33.241 31.823 -0.361 0.000 1.098 159 V HN 0.443 nan 8.190 nan 0.000 0.452 160 V N -2.684 117.252 119.914 0.037 0.000 3.432 160 V HA 0.446 4.567 4.120 0.001 0.000 0.290 160 V C 0.413 176.290 176.094 -0.361 0.000 1.591 160 V CA 0.710 62.897 62.300 -0.189 0.000 1.069 160 V CB -0.467 31.181 31.823 -0.293 0.000 0.892 160 V HN 1.284 nan 8.190 nan 0.000 0.436 161 T N -3.084 111.385 114.554 -0.141 0.000 2.916 161 T HA 0.706 5.057 4.350 0.001 0.000 0.292 161 T C 1.037 175.689 174.700 -0.080 0.000 1.055 161 T CA 0.191 62.209 62.100 -0.137 0.000 1.009 161 T CB 1.685 70.540 68.868 -0.021 0.000 1.118 161 T HN 0.258 nan 8.240 nan 0.000 0.497 162 G N 0.269 109.030 108.800 -0.066 0.000 2.430 162 G HA2 -0.083 3.877 3.960 0.001 0.000 0.216 162 G HA3 -0.083 3.877 3.960 0.001 0.000 0.216 162 G C 1.290 176.164 174.900 -0.044 0.000 1.146 162 G CA 0.655 45.718 45.100 -0.061 0.000 0.793 162 G HN 0.904 nan 8.290 nan 0.000 0.537 163 E N 0.301 120.492 120.200 -0.014 0.000 2.160 163 E HA -0.183 4.168 4.350 0.001 0.000 0.195 163 E C 2.102 178.682 176.600 -0.033 0.000 0.991 163 E CA 1.198 57.597 56.400 -0.002 0.000 0.810 163 E CB -0.320 29.401 29.700 0.035 0.000 0.742 163 E HN 0.395 nan 8.360 nan 0.000 0.466 164 M N 0.407 119.956 119.600 -0.084 0.000 2.486 164 M HA 0.064 4.544 4.480 0.001 0.000 0.264 164 M C 2.027 178.221 176.300 -0.177 0.000 1.125 164 M CA 0.424 55.605 55.300 -0.200 0.000 1.144 164 M CB 0.142 32.396 32.600 -0.578 0.000 1.353 164 M HN -0.022 nan 8.290 nan 0.000 0.466 165 V N 0.403 120.230 119.914 -0.144 0.000 2.255 165 V HA -0.297 3.824 4.120 0.001 0.000 0.247 165 V C 2.050 178.099 176.094 -0.076 0.000 1.051 165 V CA 2.170 64.408 62.300 -0.104 0.000 1.018 165 V CB -0.797 30.970 31.823 -0.094 0.000 0.641 165 V HN 0.488 nan 8.190 nan 0.000 0.445 166 E N -0.358 119.805 120.200 -0.061 0.000 2.110 166 E HA -0.278 4.073 4.350 0.001 0.000 0.193 166 E C 2.222 178.795 176.600 -0.045 0.000 0.988 166 E CA 1.407 57.781 56.400 -0.043 0.000 0.804 166 E CB -0.081 29.601 29.700 -0.030 0.000 0.745 166 E HN 0.612 nan 8.360 nan 0.000 0.458 167 E N 0.931 121.099 120.200 -0.053 0.000 2.107 167 E HA -0.102 4.249 4.350 0.001 0.000 0.191 167 E C 1.911 178.469 176.600 -0.070 0.000 0.982 167 E CA 0.684 57.054 56.400 -0.051 0.000 0.809 167 E CB -0.045 29.630 29.700 -0.043 0.000 0.756 167 E HN 0.178 nan 8.360 nan 0.000 0.459 168 L N 0.112 121.282 121.223 -0.088 0.000 2.093 168 L HA -0.103 4.237 4.340 0.001 0.000 0.208 168 L C 2.408 179.221 176.870 -0.096 0.000 1.085 168 L CA 0.901 55.673 54.840 -0.114 0.000 0.755 168 L CB -0.377 41.614 42.059 -0.114 0.000 0.904 168 L HN 0.221 nan 8.230 nan 0.000 0.435 169 I N -0.195 120.337 120.570 -0.064 0.000 2.202 169 I HA -0.301 3.869 4.170 0.001 0.000 0.242 169 I C 2.310 178.405 176.117 -0.037 0.000 1.091 169 I CA 1.365 62.642 61.300 -0.039 0.000 1.368 169 I CB -0.195 37.796 38.000 -0.015 0.000 1.058 169 I HN 0.216 nan 8.210 nan 0.000 0.410 170 L N -0.110 121.090 121.223 -0.038 0.000 2.362 170 L HA -0.106 4.235 4.340 0.001 0.000 0.219 170 L C 2.047 178.891 176.870 -0.044 0.000 1.134 170 L CA 0.710 55.531 54.840 -0.031 0.000 0.807 170 L CB -0.314 41.729 42.059 -0.027 0.000 0.927 170 L HN 0.145 nan 8.230 nan 0.000 0.447 171 S N -0.745 114.916 115.700 -0.065 0.000 2.575 171 S HA 0.235 4.706 4.470 0.001 0.000 0.215 171 S C 1.377 175.920 174.600 -0.095 0.000 0.966 171 S CA 0.663 58.813 58.200 -0.082 0.000 0.911 171 S CB 0.708 63.844 63.200 -0.107 0.000 0.780 171 S HN 0.630 nan 8.310 nan 0.000 0.514 172 G N 0.909 109.661 108.800 -0.080 0.000 2.229 172 G HA2 -0.082 3.878 3.960 0.001 0.000 0.189 172 G HA3 -0.082 3.878 3.960 0.001 0.000 0.189 172 G C 0.157 175.006 174.900 -0.085 0.000 1.000 172 G CA -0.297 44.758 45.100 -0.075 0.000 0.663 172 G HN 0.731 nan 8.290 nan 0.000 0.493 173 A N 0.278 123.036 122.820 -0.103 0.000 2.351 173 A HA 0.607 4.927 4.320 0.001 0.000 0.257 173 A C 1.025 178.570 177.584 -0.066 0.000 1.087 173 A CA 0.774 52.748 52.037 -0.105 0.000 0.798 173 A CB 0.418 19.347 19.000 -0.118 0.000 1.033 173 A HN 0.148 nan 8.150 nan 0.000 0.488 174 D N 0.370 120.716 120.400 -0.091 0.000 2.269 174 D HA 0.138 4.779 4.640 0.001 0.000 0.220 174 D C 0.053 176.358 176.300 0.008 0.000 0.962 174 D CA 1.304 55.275 54.000 -0.048 0.000 0.884 174 D CB 0.217 40.891 40.800 -0.211 0.000 1.023 174 D HN 0.526 nan 8.370 nan 0.000 0.484 175 I N 2.476 122.994 120.570 -0.087 0.000 2.439 175 I HA 0.177 4.348 4.170 0.001 0.000 0.285 175 I C -0.597 175.486 176.117 -0.057 0.000 1.021 175 I CA -0.680 60.582 61.300 -0.063 0.000 1.091 175 I CB 2.351 40.198 38.000 -0.255 0.000 1.242 175 I HN -0.251 nan 8.210 nan 0.000 0.439 176 I N 5.763 126.326 120.570 -0.012 0.000 2.395 176 I HA 0.242 4.412 4.170 0.001 0.000 0.289 176 I C 0.398 176.506 176.117 -0.016 0.000 1.023 176 I CA -0.655 60.634 61.300 -0.018 0.000 1.350 176 I CB 0.899 38.884 38.000 -0.025 0.000 1.409 176 I HN 0.488 nan 8.210 nan 0.000 0.507 177 K N 5.090 125.484 120.400 -0.010 0.000 2.284 177 K HA 0.422 4.743 4.320 0.001 0.000 0.287 177 K C -0.763 175.832 176.600 -0.009 0.000 1.081 177 K CA -0.380 55.900 56.287 -0.011 0.000 0.910 177 K CB 1.196 33.691 32.500 -0.008 0.000 1.088 177 K HN 0.296 nan 8.250 nan 0.000 0.478 178 V N 2.482 122.391 119.914 -0.008 0.000 2.333 178 V HA 0.638 4.758 4.120 0.001 0.000 0.274 178 V C 0.277 176.370 176.094 -0.002 0.000 1.028 178 V CA -0.534 61.756 62.300 -0.016 0.000 0.851 178 V CB 1.153 32.963 31.823 -0.022 0.000 1.000 178 V HN 0.982 nan 8.190 nan 0.000 0.456 179 G N 3.639 112.439 108.800 0.000 0.000 2.046 179 G HA2 0.396 4.356 3.960 0.001 0.000 0.245 179 G HA3 0.396 4.356 3.960 0.001 0.000 0.245 179 G C -1.666 173.246 174.900 0.019 0.000 1.723 179 G CA -0.540 44.567 45.100 0.012 0.000 0.909 179 G HN 0.579 nan 8.290 nan 0.000 0.737 180 V N 2.253 122.188 119.914 0.035 0.000 2.577 180 V HA 0.869 4.989 4.120 0.001 0.000 0.294 180 V C 0.914 177.032 176.094 0.039 0.000 1.052 180 V CA 0.609 62.930 62.300 0.035 0.000 0.891 180 V CB 0.708 32.562 31.823 0.051 0.000 1.017 180 V HN 2.509 nan 8.190 nan 0.000 0.436 181 G N 6.553 115.365 108.800 0.021 0.000 2.981 181 G HA2 -0.111 3.849 3.960 0.001 0.000 0.199 181 G HA3 -0.111 3.849 3.960 0.001 0.000 0.199 181 G C -1.721 173.186 174.900 0.012 0.000 1.586 181 G CA 0.378 45.486 45.100 0.014 0.000 1.162 181 G HN 0.579 nan 8.290 nan 0.000 0.538 182 P HA 0.218 nan 4.420 nan 0.000 0.230 182 P C 1.398 178.722 177.300 0.041 0.000 1.158 182 P CA 1.293 64.402 63.100 0.015 0.000 0.769 182 P CB -0.192 31.503 31.700 -0.008 0.000 0.807 183 G N 0.604 109.430 108.800 0.042 0.000 2.321 183 G HA2 0.044 4.004 3.960 0.001 0.000 0.237 183 G HA3 0.044 4.004 3.960 0.001 0.000 0.237 183 G C 1.324 176.267 174.900 0.072 0.000 1.282 183 G CA 0.430 45.566 45.100 0.060 0.000 0.886 183 G HN 0.212 nan 8.290 nan 0.000 0.528 184 S N 0.775 116.537 115.700 0.103 0.000 2.392 184 S HA -0.257 4.213 4.470 0.001 0.000 0.232 184 S C 1.868 176.543 174.600 0.125 0.000 1.041 184 S CA 2.027 60.301 58.200 0.123 0.000 1.026 184 S CB -0.484 62.814 63.200 0.163 0.000 0.845 184 S HN 1.418 nan 8.310 nan 0.000 0.465 185 V N -2.024 117.958 119.914 0.113 0.000 3.319 185 V HA 0.437 4.558 4.120 0.001 0.000 0.317 185 V C 0.820 176.921 176.094 0.011 0.000 1.411 185 V CA -0.674 61.655 62.300 0.049 0.000 1.112 185 V CB -1.150 30.656 31.823 -0.028 0.000 1.031 185 V HN 0.642 nan 8.190 nan 0.000 0.448 186 C N 3.018 122.329 119.300 0.019 0.000 2.637 186 C HA 0.571 5.032 4.460 0.001 0.000 0.418 186 C C 1.674 176.667 174.990 0.006 0.000 1.319 186 C CA 1.031 60.052 59.018 0.004 0.000 1.949 186 C CB 0.486 28.231 27.740 0.008 0.000 2.639 186 C HN 0.782 nan 8.230 nan 0.000 0.594 187 T N 0.599 115.151 114.554 -0.002 0.000 3.296 187 T HA 0.096 4.446 4.350 0.001 0.000 0.285 187 T C 1.146 175.843 174.700 -0.006 0.000 1.014 187 T CA 0.400 62.499 62.100 -0.002 0.000 0.920 187 T CB -0.297 68.569 68.868 -0.004 0.000 1.143 187 T HN 0.899 nan 8.240 nan 0.000 0.522 188 T N 0.967 115.517 114.554 -0.007 0.000 2.788 188 T HA -0.121 4.230 4.350 0.001 0.000 0.268 188 T C 1.971 176.665 174.700 -0.011 0.000 1.044 188 T CA 0.578 62.672 62.100 -0.010 0.000 1.139 188 T CB -0.349 68.514 68.868 -0.008 0.000 0.867 188 T HN 0.418 nan 8.240 nan 0.000 0.454 189 R N 0.474 120.969 120.500 -0.009 0.000 2.081 189 R HA -0.016 4.325 4.340 0.001 0.000 0.235 189 R C 2.823 179.114 176.300 -0.014 0.000 1.131 189 R CA 1.794 57.886 56.100 -0.013 0.000 0.960 189 R CB -0.780 29.512 30.300 -0.014 0.000 0.856 189 R HN 0.372 nan 8.270 nan 0.000 0.436 190 T N 0.603 115.150 114.554 -0.011 0.000 2.851 190 T HA -0.029 4.322 4.350 0.001 0.000 0.262 190 T C 1.553 176.245 174.700 -0.012 0.000 1.043 190 T CA 1.087 63.181 62.100 -0.010 0.000 1.140 190 T CB 0.117 68.981 68.868 -0.007 0.000 0.872 190 T HN 0.194 nan 8.240 nan 0.000 0.446 191 K N 0.382 120.775 120.400 -0.012 0.000 2.305 191 K HA 0.035 4.356 4.320 0.001 0.000 0.199 191 K C 2.154 178.745 176.600 -0.015 0.000 1.047 191 K CA 1.349 57.628 56.287 -0.013 0.000 0.976 191 K CB 0.252 32.744 32.500 -0.013 0.000 0.765 191 K HN 0.411 nan 8.250 nan 0.000 0.474 192 T N -5.178 109.366 114.554 -0.017 0.000 2.993 192 T HA 0.203 4.553 4.350 0.001 0.000 0.260 192 T C 1.335 176.022 174.700 -0.022 0.000 0.939 192 T CA 0.509 62.597 62.100 -0.020 0.000 0.886 192 T CB 0.939 69.794 68.868 -0.022 0.000 1.209 192 T HN 0.207 nan 8.240 nan 0.000 0.518 193 G N 1.078 109.865 108.800 -0.021 0.000 2.179 193 G HA2 -0.210 3.751 3.960 0.001 0.000 0.260 193 G HA3 -0.210 3.751 3.960 0.001 0.000 0.260 193 G C 0.008 174.893 174.900 -0.025 0.000 0.977 193 G CA 0.136 45.222 45.100 -0.023 0.000 0.641 193 G HN 0.871 nan 8.290 nan 0.000 0.533 194 V N 0.291 120.191 119.914 -0.023 0.000 2.483 194 V HA 0.923 5.043 4.120 0.001 0.000 0.295 194 V C 0.819 176.910 176.094 -0.005 0.000 1.035 194 V CA 0.603 62.890 62.300 -0.022 0.000 0.896 194 V CB 1.285 33.086 31.823 -0.037 0.000 0.986 194 V HN 1.579 nan 8.190 nan 0.000 0.447 195 G N 2.853 111.665 108.800 0.020 0.000 2.323 195 G HA2 0.436 4.397 3.960 0.001 0.000 0.291 195 G HA3 0.436 4.397 3.960 0.001 0.000 0.291 195 G C -2.322 172.664 174.900 0.143 0.000 1.278 195 G CA -0.444 44.691 45.100 0.058 0.000 0.860 195 G HN 0.534 nan 8.290 nan 0.000 0.504 196 Y N -0.203 120.068 120.300 -0.048 0.000 2.521 196 Y HA 0.528 5.079 4.550 0.001 0.000 0.328 196 Y C -2.436 173.412 175.900 -0.086 0.000 1.151 196 Y CA -1.117 56.948 58.100 -0.058 0.000 1.054 196 Y CB 2.793 41.228 38.460 -0.042 0.000 1.338 196 Y HN 0.502 nan 8.280 nan 0.000 0.453 197 P HA 0.065 nan 4.420 nan 0.000 0.268 197 P C 0.001 177.238 177.300 -0.106 0.000 1.204 197 P CA 0.180 63.200 63.100 -0.133 0.000 0.768 197 P CB 1.108 32.684 31.700 -0.207 0.000 0.842 198 Q N 3.126 122.766 119.800 -0.267 0.000 2.061 198 Q HA -0.177 4.164 4.340 0.001 0.000 0.204 198 Q C 1.595 177.348 176.000 -0.412 0.000 0.984 198 Q CA 1.768 57.359 55.803 -0.352 0.000 0.846 198 Q CB -1.083 27.346 28.738 -0.515 0.000 0.902 198 Q HN 0.403 nan 8.270 nan 0.000 0.421 199 L N -0.368 120.473 121.223 -0.637 0.000 2.017 199 L HA -0.156 4.184 4.340 0.001 0.000 0.208 199 L C 2.150 178.916 176.870 -0.172 0.000 1.073 199 L CA 2.077 56.683 54.840 -0.389 0.000 0.745 199 L CB -0.716 41.119 42.059 -0.374 0.000 0.894 199 L HN 0.138 nan 8.230 nan 0.000 0.432 200 S N -0.342 115.283 115.700 -0.125 0.000 2.382 200 S HA -0.163 4.307 4.470 0.001 0.000 0.228 200 S C 2.063 176.728 174.600 0.109 0.000 1.027 200 S CA 1.070 59.275 58.200 0.008 0.000 0.991 200 S CB -0.574 62.638 63.200 0.020 0.000 0.823 200 S HN 0.667 nan 8.310 nan 0.000 0.469 201 A N 1.177 124.072 122.820 0.125 0.000 1.873 201 A HA -0.033 4.288 4.320 0.001 0.000 0.215 201 A C 2.343 179.902 177.584 -0.041 0.000 1.186 201 A CA 1.503 53.542 52.037 0.004 0.000 0.616 201 A CB -0.917 18.079 19.000 -0.006 0.000 0.823 201 A HN 0.339 nan 8.150 nan 0.000 0.442 202 V N 0.757 120.659 119.914 -0.019 0.000 2.255 202 V HA -0.280 3.841 4.120 0.001 0.000 0.247 202 V C 2.461 178.557 176.094 0.003 0.000 1.051 202 V CA 1.820 64.122 62.300 0.003 0.000 1.018 202 V CB -0.770 31.086 31.823 0.054 0.000 0.641 202 V HN 0.511 nan 8.190 nan 0.000 0.445 203 I N 0.208 120.781 120.570 0.007 0.000 2.087 203 I HA -0.312 3.858 4.170 0.001 0.000 0.240 203 I C 2.614 178.730 176.117 -0.001 0.000 1.054 203 I CA 2.203 63.513 61.300 0.017 0.000 1.311 203 I CB -0.983 37.017 38.000 0.001 0.000 1.024 203 I HN 0.476 nan 8.210 nan 0.000 0.402 204 E N -0.192 120.003 120.200 -0.008 0.000 2.072 204 E HA -0.200 4.151 4.350 0.001 0.000 0.191 204 E C 2.339 178.902 176.600 -0.062 0.000 0.985 204 E CA 1.564 57.951 56.400 -0.021 0.000 0.801 204 E CB -0.082 29.616 29.700 -0.004 0.000 0.750 204 E HN 0.507 nan 8.360 nan 0.000 0.452 205 C N 0.445 119.694 119.300 -0.084 0.000 2.475 205 C HA 0.070 4.530 4.460 0.001 0.000 0.279 205 C C 2.853 177.742 174.990 -0.168 0.000 1.322 205 C CA 0.476 59.428 59.018 -0.111 0.000 1.734 205 C CB -0.782 26.896 27.740 -0.103 0.000 2.005 205 C HN 0.511 nan 8.230 nan 0.000 0.495 206 A N 1.078 123.786 122.820 -0.187 0.000 1.883 206 A HA -0.247 4.073 4.320 0.001 0.000 0.217 206 A C 1.828 179.097 177.584 -0.524 0.000 1.186 206 A CA 2.218 54.005 52.037 -0.418 0.000 0.624 206 A CB -0.676 18.218 19.000 -0.176 0.000 0.822 206 A HN 0.582 nan 8.150 nan 0.000 0.444 207 D N -0.708 119.567 120.400 -0.207 0.000 2.144 207 D HA -0.112 4.529 4.640 0.001 0.000 0.199 207 D C 2.212 178.451 176.300 -0.102 0.000 0.984 207 D CA 1.579 55.519 54.000 -0.101 0.000 0.834 207 D CB -0.158 40.628 40.800 -0.023 0.000 0.955 207 D HN 0.460 nan 8.370 nan 0.000 0.465 208 S N 0.118 115.746 115.700 -0.121 0.000 2.371 208 S HA -0.041 4.429 4.470 0.001 0.000 0.224 208 S C 2.062 176.614 174.600 -0.081 0.000 1.029 208 S CA 1.157 59.309 58.200 -0.079 0.000 0.978 208 S CB 0.026 63.183 63.200 -0.071 0.000 0.833 208 S HN 0.228 nan 8.310 nan 0.000 0.466 209 A N 0.933 123.667 122.820 -0.144 0.000 1.877 209 A HA -0.126 4.195 4.320 0.001 0.000 0.216 209 A C 1.814 179.401 177.584 0.005 0.000 1.186 209 A CA 1.849 53.831 52.037 -0.092 0.000 0.620 209 A CB -1.226 17.695 19.000 -0.132 0.000 0.822 209 A HN 0.827 nan 8.150 nan 0.000 0.443 210 H N -1.369 117.670 119.070 -0.052 0.000 2.462 210 H HA 0.015 4.571 4.556 0.001 0.000 0.292 210 H C 2.251 177.552 175.328 -0.044 0.000 1.049 210 H CA 0.111 56.117 56.048 -0.070 0.000 1.334 210 H CB 0.023 29.760 29.762 -0.042 0.000 1.404 210 H HN 0.555 nan 8.280 nan 0.000 0.544 211 G N 0.530 109.379 108.800 0.082 0.000 2.509 211 G HA2 -0.139 3.821 3.960 0.001 0.000 0.218 211 G HA3 -0.139 3.821 3.960 0.001 0.000 0.218 211 G C 1.277 176.195 174.900 0.029 0.000 1.124 211 G CA 0.350 45.477 45.100 0.045 0.000 0.776 211 G HN 0.286 nan 8.290 nan 0.000 0.547 212 L N -1.088 120.151 121.223 0.026 0.000 2.640 212 L HA 0.276 4.616 4.340 0.001 0.000 0.230 212 L C 0.843 177.727 176.870 0.024 0.000 1.123 212 L CA -0.093 54.758 54.840 0.020 0.000 0.900 212 L CB 0.199 42.266 42.059 0.012 0.000 1.146 212 L HN 0.126 nan 8.230 nan 0.000 0.484 213 K N 0.040 120.449 120.400 0.015 0.000 3.230 213 K HA -0.156 4.164 4.320 0.001 0.000 0.285 213 K C 0.595 177.179 176.600 -0.026 0.000 1.196 213 K CA 0.417 56.697 56.287 -0.012 0.000 0.838 213 K CB -1.873 30.639 32.500 0.020 0.000 1.262 213 K HN 0.516 nan 8.250 nan 0.000 0.492 214 G N -0.551 108.237 108.800 -0.020 0.000 2.557 214 G HA2 0.610 4.570 3.960 0.001 0.000 0.302 214 G HA3 0.610 4.570 3.960 0.001 0.000 0.302 214 G C -0.816 174.008 174.900 -0.125 0.000 1.311 214 G CA -0.494 44.625 45.100 0.031 0.000 1.030 214 G HN 0.269 nan 8.290 nan 0.000 0.509 215 H N -1.893 117.262 119.070 0.143 0.000 2.928 215 H HA 0.573 5.130 4.556 0.001 0.000 0.371 215 H C -0.174 175.216 175.328 0.103 0.000 1.186 215 H CA -0.570 55.567 56.048 0.149 0.000 1.134 215 H CB 2.232 32.046 29.762 0.086 0.000 1.824 215 H HN 0.645 nan 8.280 nan 0.000 0.554 216 I N -0.676 120.046 120.570 0.253 0.000 2.892 216 I HA 0.624 4.795 4.170 0.001 0.000 0.306 216 I C -1.170 175.067 176.117 0.201 0.000 1.078 216 I CA -1.076 60.309 61.300 0.143 0.000 1.032 216 I CB 2.206 40.240 38.000 0.056 0.000 1.229 216 I HN 0.383 nan 8.210 nan 0.000 0.435 217 I N 2.823 123.451 120.570 0.097 0.000 2.377 217 I HA 0.244 4.415 4.170 0.001 0.000 0.293 217 I C 0.302 176.452 176.117 0.055 0.000 0.987 217 I CA -0.430 60.923 61.300 0.088 0.000 1.185 217 I CB 1.943 39.930 38.000 -0.021 0.000 1.341 217 I HN 0.654 nan 8.210 nan 0.000 0.455 218 S N 4.470 120.199 115.700 0.049 0.000 2.405 218 S HA 0.100 4.570 4.470 0.001 0.000 0.291 218 S C -0.475 174.151 174.600 0.043 0.000 1.137 218 S CA -0.443 57.782 58.200 0.042 0.000 1.061 218 S CB -0.188 63.036 63.200 0.039 0.000 1.001 218 S HN 0.521 nan 8.310 nan 0.000 0.507 219 D N 3.987 124.412 120.400 0.041 0.000 2.373 219 D HA 0.593 5.234 4.640 0.001 0.000 0.227 219 D C 0.381 176.713 176.300 0.053 0.000 1.091 219 D CA 0.929 54.953 54.000 0.040 0.000 0.840 219 D CB 0.604 41.415 40.800 0.018 0.000 1.060 219 D HN 0.917 nan 8.370 nan 0.000 0.502 220 G N 1.956 110.798 108.800 0.070 0.000 2.712 220 G HA2 0.389 4.349 3.960 0.001 0.000 0.686 220 G HA3 0.389 4.349 3.960 0.001 0.000 0.686 220 G C 0.697 175.672 174.900 0.125 0.000 1.321 220 G CA -0.027 45.122 45.100 0.082 0.000 0.813 220 G HN 1.460 nan 8.290 nan 0.000 0.599 221 G N -1.935 106.942 108.800 0.128 0.000 2.175 221 G HA2 -0.004 3.956 3.960 0.001 0.000 0.244 221 G HA3 -0.004 3.956 3.960 0.001 0.000 0.244 221 G C 0.745 175.818 174.900 0.288 0.000 0.982 221 G CA 0.828 46.039 45.100 0.185 0.000 0.641 221 G HN 1.909 nan 8.290 nan 0.000 0.527 222 C N 1.446 120.841 119.300 0.157 0.000 2.369 222 C HA 0.689 5.150 4.460 0.001 0.000 0.358 222 C C 1.767 176.748 174.990 -0.014 0.000 1.274 222 C CA 0.590 59.617 59.018 0.016 0.000 1.935 222 C CB 0.832 28.509 27.740 -0.105 0.000 2.431 222 C HN 0.701 nan 8.230 nan 0.000 0.545 223 T N -2.161 112.382 114.554 -0.019 0.000 3.003 223 T HA 0.258 4.608 4.350 0.001 0.000 0.261 223 T C 0.253 174.927 174.700 -0.044 0.000 1.003 223 T CA 0.109 62.198 62.100 -0.018 0.000 0.917 223 T CB -0.338 68.550 68.868 0.033 0.000 1.084 223 T HN 0.917 nan 8.240 nan 0.000 0.522 224 C N -1.468 117.791 119.300 -0.069 0.000 3.306 224 C HA 0.653 5.113 4.460 0.001 0.000 0.335 224 C C -2.371 172.564 174.990 -0.092 0.000 1.382 224 C CA -1.571 57.408 59.018 -0.065 0.000 1.254 224 C CB 1.063 28.791 27.740 -0.020 0.000 1.555 224 C HN -0.079 nan 8.230 nan 0.000 0.463 225 P HA 0.059 nan 4.420 nan 0.000 0.219 225 P C 1.628 178.894 177.300 -0.057 0.000 1.146 225 P CA 2.452 65.517 63.100 -0.058 0.000 0.808 225 P CB -0.098 31.583 31.700 -0.032 0.000 0.779 226 G N 0.149 108.915 108.800 -0.056 0.000 2.418 226 G HA2 -0.247 3.713 3.960 0.001 0.000 0.217 226 G HA3 -0.247 3.713 3.960 0.001 0.000 0.217 226 G C 1.199 176.016 174.900 -0.137 0.000 1.158 226 G CA 0.853 45.921 45.100 -0.054 0.000 0.771 226 G HN 0.173 nan 8.290 nan 0.000 0.545 227 D N 0.319 120.565 120.400 -0.256 0.000 2.123 227 D HA -0.105 4.535 4.640 0.001 0.000 0.196 227 D C 2.766 178.693 176.300 -0.622 0.000 0.992 227 D CA 0.836 54.448 54.000 -0.647 0.000 0.833 227 D CB -0.503 39.921 40.800 -0.628 0.000 0.954 227 D HN 0.225 nan 8.370 nan 0.000 0.455 228 V N 1.349 121.079 119.914 -0.306 0.000 2.343 228 V HA -0.246 3.875 4.120 0.001 0.000 0.247 228 V C 2.531 178.605 176.094 -0.033 0.000 1.051 228 V CA 1.874 64.066 62.300 -0.180 0.000 1.036 228 V CB -0.881 30.923 31.823 -0.033 0.000 0.654 228 V HN 0.203 nan 8.190 nan 0.000 0.451 229 A N -0.291 122.546 122.820 0.028 0.000 1.898 229 A HA -0.203 4.118 4.320 0.001 0.000 0.216 229 A C 2.306 179.978 177.584 0.147 0.000 1.181 229 A CA 1.822 53.941 52.037 0.137 0.000 0.620 229 A CB -0.398 18.641 19.000 0.065 0.000 0.819 229 A HN 0.548 nan 8.150 nan 0.000 0.442 230 K N -0.233 120.207 120.400 0.068 0.000 2.097 230 K HA -0.015 4.305 4.320 0.001 0.000 0.205 230 K C 2.322 179.104 176.600 0.303 0.000 1.050 230 K CA 0.998 57.452 56.287 0.279 0.000 0.938 230 K CB -0.312 32.316 32.500 0.214 0.000 0.718 230 K HN 0.431 nan 8.250 nan 0.000 0.442 231 A N 1.128 123.971 122.820 0.038 0.000 1.883 231 A HA -0.166 4.154 4.320 0.001 0.000 0.217 231 A C 1.935 179.583 177.584 0.106 0.000 1.186 231 A CA 1.406 53.500 52.037 0.094 0.000 0.624 231 A CB -0.763 18.156 19.000 -0.135 0.000 0.822 231 A HN 0.174 nan 8.150 nan 0.000 0.444 232 F N 0.420 120.459 119.950 0.148 0.000 2.171 232 F HA -0.036 4.492 4.527 0.001 0.000 0.300 232 F C 2.653 178.555 175.800 0.170 0.000 1.090 232 F CA 0.963 59.050 58.000 0.144 0.000 1.293 232 F CB -1.031 38.023 39.000 0.090 0.000 1.013 232 F HN 0.272 nan 8.300 nan 0.000 0.486 233 G N -0.776 108.244 108.800 0.366 0.000 2.432 233 G HA2 -0.128 3.832 3.960 0.001 0.000 0.219 233 G HA3 -0.128 3.832 3.960 0.001 0.000 0.219 233 G C 1.815 176.968 174.900 0.422 0.000 1.135 233 G CA 0.685 45.956 45.100 0.286 0.000 0.767 233 G HN 0.448 nan 8.290 nan 0.000 0.550 234 A N -0.564 122.560 122.820 0.508 0.000 2.168 234 A HA 0.446 4.766 4.320 0.001 0.000 0.215 234 A C 1.988 179.735 177.584 0.271 0.000 1.152 234 A CA 1.671 53.944 52.037 0.392 0.000 0.716 234 A CB -0.260 18.880 19.000 0.233 0.000 0.794 234 A HN 1.516 nan 8.150 nan 0.000 0.465 235 G N -2.768 106.204 108.800 0.287 0.000 2.318 235 G HA2 0.237 4.198 3.960 0.001 0.000 0.172 235 G HA3 0.237 4.198 3.960 0.001 0.000 0.172 235 G C 0.383 175.490 174.900 0.345 0.000 1.002 235 G CA 0.007 45.288 45.100 0.302 0.000 0.697 235 G HN 1.378 nan 8.290 nan 0.000 0.483 236 A N 0.546 123.531 122.820 0.276 0.000 2.498 236 A HA 0.513 4.833 4.320 0.001 0.000 0.239 236 A C 1.105 178.922 177.584 0.387 0.000 1.068 236 A CA 1.013 53.198 52.037 0.247 0.000 0.766 236 A CB 0.263 19.315 19.000 0.087 0.000 1.003 236 A HN 0.238 nan 8.150 nan 0.000 0.497 237 D N 0.514 121.141 120.400 0.379 0.000 2.240 237 D HA 0.146 4.786 4.640 0.001 0.000 0.206 237 D C -0.262 176.222 176.300 0.306 0.000 0.963 237 D CA 1.286 55.495 54.000 0.350 0.000 0.863 237 D CB 0.173 41.057 40.800 0.140 0.000 0.973 237 D HN 0.554 nan 8.370 nan 0.000 0.501 238 F N -0.169 119.958 119.950 0.296 0.000 2.640 238 F HA 0.443 4.970 4.527 0.001 0.000 0.324 238 F C -0.295 175.497 175.800 -0.014 0.000 1.077 238 F CA -1.162 56.999 58.000 0.267 0.000 0.965 238 F CB 2.155 41.201 39.000 0.077 0.000 1.351 238 F HN -0.443 nan 8.300 nan 0.000 0.487 239 V N 2.482 122.471 119.914 0.125 0.000 2.638 239 V HA 0.439 4.559 4.120 0.001 0.000 0.306 239 V C -0.660 175.486 176.094 0.087 0.000 1.052 239 V CA -0.695 61.556 62.300 -0.082 0.000 0.885 239 V CB 1.954 33.521 31.823 -0.426 0.000 0.999 239 V HN 0.766 nan 8.190 nan 0.000 0.424 240 M N 5.952 125.597 119.600 0.074 0.000 2.436 240 M HA 0.755 5.235 4.480 0.001 0.000 0.331 240 M C -2.077 174.288 176.300 0.109 0.000 1.135 240 M CA -0.515 54.857 55.300 0.119 0.000 0.987 240 M CB 1.719 34.368 32.600 0.082 0.000 1.687 240 M HN 0.566 nan 8.290 nan 0.000 0.445 241 L N 3.822 125.148 121.223 0.172 0.000 2.436 241 L HA 0.560 4.900 4.340 0.001 0.000 0.268 241 L C 0.329 177.324 176.870 0.207 0.000 0.974 241 L CA -0.584 54.321 54.840 0.108 0.000 0.826 241 L CB 2.029 44.033 42.059 -0.092 0.000 1.291 241 L HN 1.008 nan 8.230 nan 0.000 0.406 242 G N 1.135 110.023 108.800 0.147 0.000 2.805 242 G HA2 0.096 4.057 3.960 0.001 0.000 0.214 242 G HA3 0.096 4.057 3.960 0.001 0.000 0.214 242 G C 1.236 176.159 174.900 0.038 0.000 1.220 242 G CA 0.781 46.016 45.100 0.225 0.000 0.854 242 G HN 0.753 nan 8.290 nan 0.000 0.623 243 G N 1.132 109.901 108.800 -0.050 0.000 2.469 243 G HA2 -0.261 3.700 3.960 0.001 0.000 0.219 243 G HA3 -0.261 3.700 3.960 0.001 0.000 0.219 243 G C 1.879 176.592 174.900 -0.313 0.000 1.150 243 G CA 1.238 46.133 45.100 -0.341 0.000 0.763 243 G HN 0.380 nan 8.290 nan 0.000 0.561 244 M N -0.581 118.868 119.600 -0.252 0.000 2.296 244 M HA 0.151 4.631 4.480 0.001 0.000 0.265 244 M C 1.514 177.643 176.300 -0.285 0.000 1.064 244 M CA 0.802 55.913 55.300 -0.314 0.000 1.109 244 M CB -0.004 32.341 32.600 -0.425 0.000 1.396 244 M HN 0.183 nan 8.290 nan 0.000 0.430 245 F N -0.238 119.703 119.950 -0.016 0.000 2.765 245 F HA 0.119 4.646 4.527 0.000 0.000 0.302 245 F C 1.580 177.432 175.800 0.087 0.000 1.111 245 F CA -0.610 57.439 58.000 0.082 0.000 1.359 245 F CB -0.672 38.353 39.000 0.041 0.000 1.097 245 F HN -0.022 nan 8.300 nan 0.000 0.577 246 S N -0.563 115.082 115.700 -0.092 0.000 2.585 246 S HA 0.507 4.977 4.470 0.001 0.000 0.273 246 S C 1.274 175.696 174.600 -0.297 0.000 1.339 246 S CA 0.131 58.144 58.200 -0.311 0.000 1.028 246 S CB 1.246 63.823 63.200 -1.038 0.000 0.906 246 S HN 0.670 nan 8.310 nan 0.000 0.528 247 G N 0.943 109.619 108.800 -0.205 0.000 2.179 247 G HA2 -0.159 3.801 3.960 0.001 0.000 0.220 247 G HA3 -0.159 3.801 3.960 0.001 0.000 0.220 247 G C -0.158 174.549 174.900 -0.322 0.000 0.990 247 G CA 0.088 45.033 45.100 -0.259 0.000 0.646 247 G HN 0.976 nan 8.290 nan 0.000 0.517 248 H N -0.438 118.636 119.070 0.005 0.000 2.517 248 H HA 0.572 5.128 4.556 0.000 0.000 0.346 248 H C 1.767 177.164 175.328 0.114 0.000 1.222 248 H CA 0.360 56.388 56.048 -0.034 0.000 1.314 248 H CB 1.009 30.761 29.762 -0.018 0.000 1.609 248 H HN 0.020 nan 8.280 nan 0.000 0.571 249 T N 0.427 115.148 114.554 0.278 0.000 2.881 249 T HA -0.129 4.221 4.350 0.001 0.000 0.270 249 T C 0.937 175.751 174.700 0.190 0.000 1.068 249 T CA 1.469 63.750 62.100 0.302 0.000 1.131 249 T CB -0.141 68.876 68.868 0.247 0.000 0.871 249 T HN 0.535 nan 8.240 nan 0.000 0.479 250 E N -0.288 120.001 120.200 0.148 0.000 2.479 250 E HA 0.181 4.531 4.350 0.001 0.000 0.193 250 E C 0.122 176.775 176.600 0.089 0.000 1.049 250 E CA -0.187 56.265 56.400 0.087 0.000 0.870 250 E CB -0.091 29.625 29.700 0.026 0.000 0.944 250 E HN 0.391 nan 8.360 nan 0.000 0.492 251 C N 1.644 121.022 119.300 0.131 0.000 2.601 251 C HA 0.596 5.056 4.460 0.001 0.000 0.409 251 C C 0.942 175.998 174.990 0.110 0.000 1.293 251 C CA -1.044 58.047 59.018 0.122 0.000 2.101 251 C CB -0.020 27.806 27.740 0.143 0.000 2.639 251 C HN 0.427 nan 8.230 nan 0.000 0.592 252 A N 2.772 125.646 122.820 0.090 0.000 2.362 252 A HA 0.682 5.003 4.320 0.001 0.000 0.276 252 A C 0.489 178.123 177.584 0.083 0.000 1.153 252 A CA 0.575 52.661 52.037 0.083 0.000 0.813 252 A CB -0.369 18.672 19.000 0.067 0.000 1.081 252 A HN 1.991 nan 8.150 nan 0.000 0.507 253 G N 0.175 109.024 108.800 0.082 0.000 2.453 253 G HA2 0.558 4.518 3.960 0.001 0.000 0.665 253 G HA3 0.558 4.518 3.960 0.001 0.000 0.665 253 G C -0.611 174.327 174.900 0.062 0.000 1.411 253 G CA -0.051 45.098 45.100 0.081 0.000 0.889 253 G HN 1.468 nan 8.290 nan 0.000 0.651 254 E N -0.020 120.204 120.200 0.041 0.000 2.374 254 E HA 0.672 5.023 4.350 0.001 0.000 0.260 254 E C 0.545 177.142 176.600 -0.005 0.000 1.101 254 E CA 0.044 56.450 56.400 0.010 0.000 0.907 254 E CB 1.281 30.981 29.700 0.001 0.000 1.014 254 E HN 1.700 nan 8.360 nan 0.000 0.427 255 V N 1.834 121.712 119.914 -0.060 0.000 2.509 255 V HA 0.481 4.602 4.120 0.001 0.000 0.284 255 V C 0.340 176.390 176.094 -0.074 0.000 1.047 255 V CA -0.200 62.034 62.300 -0.110 0.000 0.952 255 V CB 0.703 32.348 31.823 -0.297 0.000 0.988 255 V HN 0.740 nan 8.190 nan 0.000 0.469 262 K N 2.317 122.741 120.400 0.040 0.000 2.211 262 K HA 0.868 5.189 4.320 0.001 0.000 0.275 262 K C -0.244 176.397 176.600 0.068 0.000 1.024 262 K CA -0.380 55.924 56.287 0.029 0.000 0.887 262 K CB 1.139 33.652 32.500 0.022 0.000 1.084 262 K HN 0.508 nan 8.250 nan 0.000 0.463 263 L N 1.216 122.463 121.223 0.041 0.000 2.277 263 L HA 0.671 5.011 4.340 0.001 0.000 0.254 263 L C -0.188 176.721 176.870 0.065 0.000 1.044 263 L CA -1.026 53.852 54.840 0.064 0.000 0.842 263 L CB 2.035 44.121 42.059 0.046 0.000 1.422 263 L HN 0.398 nan 8.230 nan 0.000 0.422 264 K N 0.466 120.917 120.400 0.085 0.000 2.508 264 K HA 0.552 4.873 4.320 0.001 0.000 0.260 264 K C -1.799 174.876 176.600 0.124 0.000 0.949 264 K CA -0.920 55.426 56.287 0.099 0.000 0.834 264 K CB 2.652 35.226 32.500 0.124 0.000 1.365 264 K HN 0.228 nan 8.250 nan 0.000 0.437 265 L N 3.029 124.341 121.223 0.148 0.000 2.278 265 L HA 0.365 4.705 4.340 0.001 0.000 0.287 265 L C -1.017 176.022 176.870 0.282 0.000 1.072 265 L CA 0.116 55.073 54.840 0.195 0.000 0.819 265 L CB 0.078 42.245 42.059 0.180 0.000 1.176 265 L HN 0.468 nan 8.230 nan 0.000 0.435 266 F N 6.538 126.540 119.950 0.086 0.000 2.402 266 F HA 0.539 5.067 4.527 0.001 0.000 0.355 266 F C -0.966 174.880 175.800 0.075 0.000 1.123 266 F CA -0.720 57.288 58.000 0.014 0.000 1.021 266 F CB 0.633 39.630 39.000 -0.005 0.000 1.160 266 F HN 0.495 nan 8.300 nan 0.000 0.451 267 Y N 3.521 123.474 120.300 -0.579 0.000 2.545 267 Y HA 0.865 5.415 4.550 0.001 0.000 0.348 267 Y C -0.036 175.562 175.900 -0.504 0.000 1.002 267 Y CA -1.603 56.231 58.100 -0.443 0.000 1.039 267 Y CB 0.739 39.069 38.460 -0.216 0.000 1.271 267 Y HN 0.686 nan 8.280 nan 0.000 0.467 268 G N 1.658 110.379 108.800 -0.131 0.000 2.572 268 G HA2 0.287 4.248 3.960 0.001 0.000 0.261 268 G HA3 0.287 4.248 3.960 0.001 0.000 0.261 268 G C 0.189 175.097 174.900 0.013 0.000 1.197 268 G CA -0.968 44.052 45.100 -0.133 0.000 0.870 268 G HN 0.916 nan 8.290 nan 0.000 0.548 269 M N 0.241 119.837 119.600 -0.007 0.000 2.117 269 M HA -0.053 4.427 4.480 0.001 0.000 0.262 269 M C 2.090 178.498 176.300 0.180 0.000 1.065 269 M CA 1.366 56.727 55.300 0.102 0.000 1.114 269 M CB 0.093 32.689 32.600 -0.007 0.000 1.361 269 M HN 0.380 nan 8.290 nan 0.000 0.408 270 S N 0.015 115.773 115.700 0.096 0.000 2.582 270 S HA 0.137 4.608 4.470 0.001 0.000 0.234 270 S C 0.549 175.180 174.600 0.052 0.000 0.961 270 S CA -0.386 57.873 58.200 0.098 0.000 0.953 270 S CB -0.195 63.045 63.200 0.068 0.000 0.800 270 S HN 0.511 nan 8.310 nan 0.000 0.471 271 S N 1.018 116.748 115.700 0.048 0.000 2.596 271 S HA 0.170 4.640 4.470 0.001 0.000 0.260 271 S C 0.865 175.446 174.600 -0.032 0.000 1.336 271 S CA -0.434 57.771 58.200 0.007 0.000 0.993 271 S CB 0.508 63.720 63.200 0.020 0.000 0.923 271 S HN 0.190 nan 8.310 nan 0.000 0.567 272 D N 0.890 121.254 120.400 -0.060 0.000 2.117 272 D HA -0.080 4.560 4.640 0.001 0.000 0.198 272 D C 1.888 178.096 176.300 -0.152 0.000 0.982 272 D CA 1.625 55.575 54.000 -0.085 0.000 0.828 272 D CB -0.653 40.103 40.800 -0.074 0.000 0.967 272 D HN 0.735 nan 8.370 nan 0.000 0.464 273 T N 0.713 115.137 114.554 -0.217 0.000 2.699 273 T HA -0.177 4.173 4.350 0.001 0.000 0.268 273 T C 1.932 176.327 174.700 -0.508 0.000 1.036 273 T CA 1.675 63.531 62.100 -0.408 0.000 1.147 273 T CB -0.291 68.222 68.868 -0.592 0.000 0.862 273 T HN 0.219 nan 8.240 nan 0.000 0.446 274 A N 1.346 123.962 122.820 -0.340 0.000 1.845 274 A HA -0.067 4.253 4.320 0.001 0.000 0.215 274 A C 2.359 179.848 177.584 -0.159 0.000 1.195 274 A CA 1.768 53.700 52.037 -0.176 0.000 0.616 274 A CB -0.797 18.284 19.000 0.135 0.000 0.832 274 A HN 0.446 nan 8.150 nan 0.000 0.443 275 M N -0.123 119.433 119.600 -0.074 0.000 2.106 275 M HA -0.207 4.273 4.480 0.001 0.000 0.259 275 M C 1.893 178.127 176.300 -0.110 0.000 1.068 275 M CA 1.592 56.863 55.300 -0.049 0.000 1.100 275 M CB -0.542 32.039 32.600 -0.032 0.000 1.351 275 M HN 0.425 nan 8.290 nan 0.000 0.404 276 N N 0.395 118.995 118.700 -0.167 0.000 2.084 276 N HA -0.184 4.557 4.740 0.001 0.000 0.190 276 N C 1.609 176.974 175.510 -0.241 0.000 1.030 276 N CA 1.381 54.323 53.050 -0.180 0.000 0.849 276 N CB -0.396 37.978 38.487 -0.189 0.000 1.012 276 N HN 0.405 nan 8.380 nan 0.000 0.423 277 K N 0.172 120.333 120.400 -0.398 0.000 2.155 277 K HA -0.070 4.250 4.320 0.001 0.000 0.203 277 K C 0.310 176.546 176.600 -0.606 0.000 1.052 277 K CA 0.982 56.937 56.287 -0.553 0.000 0.948 277 K CB 0.199 32.247 32.500 -0.754 0.000 0.728 277 K HN 0.247 nan 8.250 nan 0.000 0.448 282 V N -3.284 116.661 119.914 0.052 0.000 3.337 282 V HA 0.631 4.751 4.120 0.001 0.000 0.307 282 V C 1.919 178.075 176.094 0.104 0.000 1.505 282 V CA 1.294 63.648 62.300 0.090 0.000 1.072 282 V CB 0.185 32.123 31.823 0.191 0.000 0.929 282 V HN 0.568 nan 8.190 nan 0.000 0.455 283 A N 1.526 124.377 122.820 0.052 0.000 1.892 283 A HA -0.078 4.243 4.320 0.001 0.000 0.218 283 A C 1.935 179.543 177.584 0.040 0.000 1.188 283 A CA 2.681 54.739 52.037 0.035 0.000 0.631 283 A CB -0.558 18.448 19.000 0.009 0.000 0.822 283 A HN 1.214 nan 8.150 nan 0.000 0.447 284 E N -1.898 118.325 120.200 0.038 0.000 2.609 284 E HA 0.345 4.696 4.350 0.001 0.000 0.208 284 E C 0.984 177.631 176.600 0.079 0.000 1.013 284 E CA -0.132 56.284 56.400 0.026 0.000 1.093 284 E CB -0.651 29.039 29.700 -0.016 0.000 1.129 284 E HN 0.627 nan 8.360 nan 0.000 0.450 285 Y N 1.251 121.521 120.300 -0.050 0.000 2.337 285 Y HA 0.219 4.769 4.550 0.001 0.000 0.293 285 Y C 0.721 176.583 175.900 -0.063 0.000 1.123 285 Y CA 0.949 59.016 58.100 -0.056 0.000 1.201 285 Y CB 0.586 39.034 38.460 -0.020 0.000 1.011 285 Y HN 0.100 nan 8.280 nan 0.000 0.545 286 R N -1.590 118.891 120.500 -0.031 0.000 2.867 286 R HA 0.527 4.867 4.340 0.001 0.000 0.268 286 R C 0.895 177.161 176.300 -0.056 0.000 1.014 286 R CA 0.039 56.070 56.100 -0.115 0.000 0.946 286 R CB 0.825 31.040 30.300 -0.142 0.000 1.208 286 R HN -0.016 nan 8.270 nan 0.000 0.477 287 A N 0.516 123.301 122.820 -0.059 0.000 2.121 287 A HA -0.059 4.261 4.320 0.001 0.000 0.218 287 A C 0.729 178.298 177.584 -0.025 0.000 1.154 287 A CA 1.535 53.550 52.037 -0.036 0.000 0.679 287 A CB -0.127 18.857 19.000 -0.027 0.000 0.795 287 A HN 0.635 nan 8.150 nan 0.000 0.458 288 S N -1.333 114.352 115.700 -0.024 0.000 2.588 288 S HA 0.435 4.905 4.470 0.001 0.000 0.275 288 S C -0.804 173.789 174.600 -0.012 0.000 1.130 288 S CA -0.623 57.567 58.200 -0.017 0.000 0.855 288 S CB 1.312 64.503 63.200 -0.015 0.000 1.116 288 S HN 0.282 nan 8.310 nan 0.000 0.472 289 E N 1.791 121.986 120.200 -0.009 0.000 1.865 289 E HA 0.374 4.724 4.350 0.001 0.000 0.269 289 E C 0.694 177.289 176.600 -0.009 0.000 1.177 289 E CA -0.431 55.965 56.400 -0.006 0.000 0.932 289 E CB -0.348 29.347 29.700 -0.008 0.000 1.066 289 E HN 0.782 nan 8.360 nan 0.000 0.405 290 G N 3.954 112.748 108.800 -0.010 0.000 2.684 290 G HA2 0.033 3.994 3.960 0.001 0.000 0.255 290 G HA3 0.033 3.994 3.960 0.001 0.000 0.255 290 G C -0.149 174.742 174.900 -0.016 0.000 1.219 290 G CA -0.514 44.575 45.100 -0.017 0.000 0.901 290 G HN 0.496 nan 8.290 nan 0.000 0.548 291 K N -0.998 119.393 120.400 -0.015 0.000 2.120 291 K HA 0.398 4.718 4.320 0.001 0.000 0.245 291 K C -0.300 176.295 176.600 -0.008 0.000 1.024 291 K CA 0.126 56.411 56.287 -0.004 0.000 0.906 291 K CB 0.696 33.206 32.500 0.017 0.000 1.051 291 K HN 0.330 nan 8.250 nan 0.000 0.491 292 T N 1.487 116.048 114.554 0.012 0.000 2.892 292 T HA 0.304 4.655 4.350 0.001 0.000 0.311 292 T C -0.762 173.976 174.700 0.063 0.000 1.033 292 T CA -0.762 61.360 62.100 0.038 0.000 0.991 292 T CB 0.685 69.561 68.868 0.012 0.000 0.981 292 T HN 0.397 nan 8.240 nan 0.000 0.457 293 V N 0.642 120.624 119.914 0.114 0.000 2.881 293 V HA 0.783 4.903 4.120 0.001 0.000 0.316 293 V C -0.078 176.105 176.094 0.148 0.000 1.070 293 V CA -0.940 61.439 62.300 0.131 0.000 0.976 293 V CB 1.847 33.766 31.823 0.160 0.000 1.038 293 V HN 0.550 nan 8.190 nan 0.000 0.446 294 E N 0.838 121.099 120.200 0.102 0.000 2.227 294 E HA 0.582 4.932 4.350 0.001 0.000 0.282 294 E C -0.324 176.321 176.600 0.075 0.000 1.015 294 E CA -0.105 56.347 56.400 0.087 0.000 0.823 294 E CB 1.623 31.356 29.700 0.055 0.000 1.081 294 E HN 1.281 nan 8.360 nan 0.000 0.396 295 V N 2.809 122.764 119.914 0.067 0.000 2.735 295 V HA 0.674 4.794 4.120 0.001 0.000 0.310 295 V C -2.593 173.507 176.094 0.011 0.000 1.061 295 V CA -2.814 59.494 62.300 0.013 0.000 0.913 295 V CB 2.392 34.186 31.823 -0.049 0.000 1.005 295 V HN 0.678 nan 8.190 nan 0.000 0.428 296 P HA 0.061 nan 4.420 nan 0.000 0.268 296 P C -1.168 176.143 177.300 0.018 0.000 1.205 296 P CA 0.116 63.224 63.100 0.013 0.000 0.771 296 P CB 0.269 31.960 31.700 -0.014 0.000 0.858 297 Y N 3.672 123.938 120.300 -0.057 0.000 2.650 297 Y HA 0.006 4.556 4.550 0.001 0.000 0.342 297 Y C 1.382 177.237 175.900 -0.074 0.000 1.110 297 Y CA 0.402 58.464 58.100 -0.064 0.000 1.438 297 Y CB 0.276 38.722 38.460 -0.025 0.000 1.181 297 Y HN 0.307 nan 8.280 nan 0.000 0.526 298 K N 4.851 124.895 120.400 -0.595 0.000 2.400 298 K HA 0.221 4.542 4.320 0.001 0.000 0.194 298 K C 1.247 177.506 176.600 -0.570 0.000 1.033 298 K CA 0.520 56.507 56.287 -0.499 0.000 1.021 298 K CB -0.014 32.184 32.500 -0.502 0.000 0.808 298 K HN 1.040 nan 8.250 nan 0.000 0.505 299 G N 2.294 110.360 108.800 -1.223 0.000 2.525 299 G HA2 -0.245 3.715 3.960 0.001 0.000 0.248 299 G HA3 -0.245 3.715 3.960 0.001 0.000 0.248 299 G C -0.989 173.844 174.900 -0.112 0.000 1.238 299 G CA -0.241 44.424 45.100 -0.725 0.000 0.926 299 G HN 0.251 nan 8.290 nan 0.000 0.574 300 D N 0.065 120.460 120.400 -0.007 0.000 2.389 300 D HA 0.319 4.960 4.640 0.001 0.000 0.247 300 D C 1.406 177.672 176.300 -0.058 0.000 1.128 300 D CA 0.263 54.275 54.000 0.019 0.000 0.884 300 D CB 1.650 42.462 40.800 0.020 0.000 1.194 300 D HN 0.552 nan 8.370 nan 0.000 0.441 301 V N 2.542 122.332 119.914 -0.206 0.000 2.913 301 V HA -0.199 3.921 4.120 0.001 0.000 0.260 301 V C 1.997 177.915 176.094 -0.293 0.000 1.098 301 V CA 1.786 63.771 62.300 -0.526 0.000 1.121 301 V CB -0.216 31.303 31.823 -0.507 0.000 0.714 301 V HN 0.549 nan 8.190 nan 0.000 0.487 302 E N 0.799 120.903 120.200 -0.160 0.000 2.070 302 E HA -0.261 4.089 4.350 0.001 0.000 0.197 302 E C 1.980 178.518 176.600 -0.104 0.000 1.004 302 E CA 2.189 58.514 56.400 -0.125 0.000 0.805 302 E CB -0.222 29.475 29.700 -0.006 0.000 0.744 302 E HN 0.679 nan 8.360 nan 0.000 0.451 303 N N -0.361 118.304 118.700 -0.059 0.000 2.104 303 N HA -0.138 4.603 4.740 0.001 0.000 0.190 303 N C 1.853 177.345 175.510 -0.030 0.000 1.024 303 N CA 1.878 54.912 53.050 -0.027 0.000 0.853 303 N CB -0.807 37.677 38.487 -0.005 0.000 1.008 303 N HN 0.224 nan 8.380 nan 0.000 0.424 304 T N 1.870 116.399 114.554 -0.042 0.000 2.788 304 T HA 0.029 4.380 4.350 0.001 0.000 0.268 304 T C 2.125 176.818 174.700 -0.012 0.000 1.044 304 T CA 0.564 62.659 62.100 -0.008 0.000 1.139 304 T CB -0.115 68.760 68.868 0.012 0.000 0.867 304 T HN 0.173 nan 8.240 nan 0.000 0.454 305 I N 0.627 121.165 120.570 -0.053 0.000 2.179 305 I HA -0.134 4.036 4.170 0.001 0.000 0.242 305 I C 2.230 178.310 176.117 -0.061 0.000 1.088 305 I CA 1.160 62.421 61.300 -0.065 0.000 1.357 305 I CB -0.353 37.455 38.000 -0.319 0.000 1.051 305 I HN 0.203 nan 8.210 nan 0.000 0.409 306 L N 0.234 121.417 121.223 -0.066 0.000 2.042 306 L HA -0.265 4.075 4.340 0.001 0.000 0.210 306 L C 2.150 179.019 176.870 -0.001 0.000 1.076 306 L CA 1.321 56.156 54.840 -0.009 0.000 0.749 306 L CB -0.742 41.323 42.059 0.010 0.000 0.893 306 L HN 0.275 nan 8.230 nan 0.000 0.432 307 D N 0.124 120.520 120.400 -0.007 0.000 2.117 307 D HA -0.134 4.506 4.640 0.001 0.000 0.197 307 D C 2.266 178.562 176.300 -0.007 0.000 0.987 307 D CA 1.279 55.276 54.000 -0.005 0.000 0.829 307 D CB -0.049 40.747 40.800 -0.007 0.000 0.961 307 D HN 0.319 nan 8.370 nan 0.000 0.460 308 I N 0.317 120.883 120.570 -0.007 0.000 2.286 308 I HA -0.177 3.993 4.170 0.001 0.000 0.245 308 I C 2.338 178.465 176.117 0.016 0.000 1.104 308 I CA 0.564 61.862 61.300 -0.003 0.000 1.397 308 I CB -0.057 37.940 38.000 -0.005 0.000 1.072 308 I HN -0.044 nan 8.210 nan 0.000 0.417 309 L N 0.290 121.528 121.223 0.025 0.000 2.093 309 L HA -0.095 4.246 4.340 0.001 0.000 0.208 309 L C 2.670 179.538 176.870 -0.003 0.000 1.085 309 L CA 1.429 56.285 54.840 0.026 0.000 0.755 309 L CB -1.144 40.940 42.059 0.042 0.000 0.904 309 L HN 0.318 nan 8.230 nan 0.000 0.435 310 G N -0.075 108.722 108.800 -0.006 0.000 2.421 310 G HA2 -0.195 3.766 3.960 0.001 0.000 0.216 310 G HA3 -0.195 3.766 3.960 0.001 0.000 0.216 310 G C 1.602 176.476 174.900 -0.044 0.000 1.171 310 G CA 0.730 45.816 45.100 -0.022 0.000 0.775 310 G HN 0.467 nan 8.290 nan 0.000 0.543 311 G N 0.723 109.505 108.800 -0.030 0.000 2.440 311 G HA2 -0.178 3.783 3.960 0.001 0.000 0.218 311 G HA3 -0.178 3.783 3.960 0.001 0.000 0.218 311 G C 1.741 176.603 174.900 -0.064 0.000 1.154 311 G CA 1.108 46.185 45.100 -0.039 0.000 0.767 311 G HN 0.406 nan 8.290 nan 0.000 0.552 312 L N 0.277 121.476 121.223 -0.041 0.000 2.156 312 L HA 0.208 4.548 4.340 0.001 0.000 0.208 312 L C 2.843 179.654 176.870 -0.098 0.000 1.095 312 L CA 1.259 56.075 54.840 -0.041 0.000 0.770 312 L CB -0.398 41.664 42.059 0.004 0.000 0.914 312 L HN 0.109 nan 8.230 nan 0.000 0.439 313 R N -1.157 119.280 120.500 -0.104 0.000 2.081 313 R HA -0.118 4.222 4.340 0.001 0.000 0.235 313 R C 2.273 178.436 176.300 -0.228 0.000 1.131 313 R CA 1.553 57.573 56.100 -0.133 0.000 0.960 313 R CB -0.472 29.769 30.300 -0.097 0.000 0.856 313 R HN 0.366 nan 8.270 nan 0.000 0.436 314 S N 0.040 115.560 115.700 -0.301 0.000 2.356 314 S HA -0.141 4.329 4.470 0.001 0.000 0.223 314 S C 1.957 176.081 174.600 -0.792 0.000 1.032 314 S CA 1.862 59.673 58.200 -0.649 0.000 1.005 314 S CB -0.339 62.526 63.200 -0.559 0.000 0.867 314 S HN 0.398 nan 8.310 nan 0.000 0.449 315 T N 1.804 116.128 114.554 -0.384 0.000 2.607 315 T HA -0.199 4.152 4.350 0.001 0.000 0.267 315 T C 2.063 176.665 174.700 -0.164 0.000 1.049 315 T CA 1.676 63.657 62.100 -0.198 0.000 1.162 315 T CB -0.889 67.935 68.868 -0.074 0.000 0.863 315 T HN 0.469 nan 8.240 nan 0.000 0.424 316 C N 1.488 120.696 119.300 -0.153 0.000 2.413 316 C HA -0.112 4.349 4.460 0.001 0.000 0.276 316 C C 3.107 178.038 174.990 -0.098 0.000 1.248 316 C CA 1.235 60.188 59.018 -0.109 0.000 1.742 316 C CB -1.609 26.065 27.740 -0.111 0.000 2.017 316 C HN 0.627 nan 8.230 nan 0.000 0.481 317 T N 0.336 114.793 114.554 -0.162 0.000 2.652 317 T HA -0.172 4.178 4.350 0.001 0.000 0.267 317 T C 1.480 176.216 174.700 0.059 0.000 1.039 317 T CA 1.792 63.838 62.100 -0.090 0.000 1.153 317 T CB -0.450 68.326 68.868 -0.154 0.000 0.863 317 T HN 0.502 nan 8.240 nan 0.000 0.428 318 Y N 1.119 121.405 120.300 -0.023 0.000 2.497 318 Y HA 0.059 4.609 4.550 0.000 0.000 0.292 318 Y C 2.458 178.340 175.900 -0.030 0.000 1.137 318 Y CA -0.447 57.639 58.100 -0.023 0.000 1.285 318 Y CB -1.096 37.351 38.460 -0.021 0.000 0.991 318 Y HN 0.239 nan 8.280 nan 0.000 0.556 319 V N -4.004 115.968 119.914 0.097 0.000 3.578 319 V HA 0.583 4.703 4.120 0.001 0.000 0.290 319 V C 1.407 177.509 176.094 0.013 0.000 1.376 319 V CA 0.527 62.846 62.300 0.032 0.000 1.083 319 V CB 0.042 31.859 31.823 -0.011 0.000 0.911 319 V HN 0.350 nan 8.190 nan 0.000 0.433 320 G N 0.206 109.016 108.800 0.017 0.000 2.130 320 G HA2 0.031 3.991 3.960 0.001 0.000 0.216 320 G HA3 0.031 3.991 3.960 0.001 0.000 0.216 320 G C 0.173 175.065 174.900 -0.014 0.000 0.999 320 G CA 0.095 45.197 45.100 0.004 0.000 0.686 320 G HN 1.725 nan 8.290 nan 0.000 0.515 321 A N -0.079 122.725 122.820 -0.027 0.000 2.260 321 A HA 0.877 5.197 4.320 0.001 0.000 0.312 321 A C 1.246 178.798 177.584 -0.052 0.000 1.321 321 A CA 0.830 52.843 52.037 -0.041 0.000 0.928 321 A CB 0.979 19.949 19.000 -0.050 0.000 1.158 321 A HN 1.697 nan 8.150 nan 0.000 0.542 322 A N 3.060 125.851 122.820 -0.048 0.000 2.119 322 A HA 0.183 4.503 4.320 0.001 0.000 0.216 322 A C 0.941 178.485 177.584 -0.067 0.000 1.152 322 A CA 0.968 52.974 52.037 -0.052 0.000 0.708 322 A CB 0.019 18.993 19.000 -0.042 0.000 0.805 322 A HN 0.702 nan 8.150 nan 0.000 0.460 323 K N -1.614 118.740 120.400 -0.076 0.000 2.477 323 K HA 0.437 4.758 4.320 0.001 0.000 0.255 323 K C 0.029 176.559 176.600 -0.117 0.000 0.952 323 K CA -0.854 55.373 56.287 -0.099 0.000 0.826 323 K CB 1.675 34.115 32.500 -0.100 0.000 1.331 323 K HN -0.030 nan 8.250 nan 0.000 0.437 324 L N 3.190 124.318 121.223 -0.159 0.000 2.079 324 L HA -0.241 4.100 4.340 0.001 0.000 0.210 324 L C 2.480 179.254 176.870 -0.161 0.000 1.081 324 L CA 2.542 57.258 54.840 -0.208 0.000 0.752 324 L CB -0.839 41.024 42.059 -0.327 0.000 0.896 324 L HN 0.872 nan 8.230 nan 0.000 0.433 325 K N -0.282 120.032 120.400 -0.143 0.000 2.144 325 K HA -0.264 4.057 4.320 0.001 0.000 0.209 325 K C 1.912 178.487 176.600 -0.042 0.000 1.047 325 K CA 2.302 58.537 56.287 -0.086 0.000 0.927 325 K CB -1.210 31.232 32.500 -0.096 0.000 0.716 325 K HN 0.733 nan 8.250 nan 0.000 0.454 326 E N -0.511 119.659 120.200 -0.050 0.000 2.478 326 E HA 0.087 4.437 4.350 0.001 0.000 0.194 326 E C 1.836 178.427 176.600 -0.016 0.000 1.045 326 E CA 0.207 56.590 56.400 -0.028 0.000 0.868 326 E CB 0.069 29.748 29.700 -0.033 0.000 0.885 326 E HN 0.356 nan 8.360 nan 0.000 0.505 327 L N 1.454 122.664 121.223 -0.021 0.000 1.989 327 L HA -0.222 4.118 4.340 0.001 0.000 0.211 327 L C 2.262 179.149 176.870 0.028 0.000 1.071 327 L CA 2.396 57.232 54.840 -0.006 0.000 0.749 327 L CB -0.878 41.176 42.059 -0.007 0.000 0.890 327 L HN 0.115 nan 8.230 nan 0.000 0.431 328 S N -0.718 115.029 115.700 0.078 0.000 2.399 328 S HA -0.198 4.273 4.470 0.001 0.000 0.231 328 S C 2.014 176.658 174.600 0.073 0.000 1.022 328 S CA 0.985 59.252 58.200 0.111 0.000 0.983 328 S CB -0.716 62.587 63.200 0.171 0.000 0.803 328 S HN 0.554 nan 8.310 nan 0.000 0.480 329 R N 1.100 121.629 120.500 0.048 0.000 2.115 329 R HA 0.120 4.460 4.340 0.001 0.000 0.230 329 R C 2.057 178.366 176.300 0.016 0.000 1.111 329 R CA 1.213 57.333 56.100 0.034 0.000 0.976 329 R CB -0.216 30.095 30.300 0.020 0.000 0.870 329 R HN 0.401 nan 8.270 nan 0.000 0.445 330 R N 0.110 120.609 120.500 -0.001 0.000 2.393 330 R HA 0.245 4.585 4.340 0.001 0.000 0.244 330 R C -0.276 175.993 176.300 -0.052 0.000 0.920 330 R CA -0.181 55.908 56.100 -0.020 0.000 1.076 330 R CB 1.153 31.440 30.300 -0.021 0.000 1.119 330 R HN 0.020 nan 8.270 nan 0.000 0.524 331 A N 1.074 123.851 122.820 -0.072 0.000 2.302 331 A HA 0.342 4.662 4.320 0.001 0.000 0.295 331 A C -0.327 177.142 177.584 -0.191 0.000 1.235 331 A CA 0.009 51.925 52.037 -0.203 0.000 0.876 331 A CB 0.579 19.426 19.000 -0.256 0.000 1.133 331 A HN 0.016 nan 8.150 nan 0.000 0.533 332 T N 3.549 117.976 114.554 -0.213 0.000 2.772 332 T HA 0.498 4.848 4.350 0.001 0.000 0.288 332 T C -0.613 173.976 174.700 -0.185 0.000 0.994 332 T CA 0.061 62.092 62.100 -0.115 0.000 0.951 332 T CB -0.000 68.848 68.868 -0.033 0.000 0.933 332 T HN 0.359 nan 8.240 nan 0.000 0.447 333 F N 3.666 123.647 119.950 0.051 0.000 2.396 333 F HA 0.527 5.054 4.527 0.001 0.000 0.343 333 F C 0.851 176.675 175.800 0.039 0.000 1.104 333 F CA -1.290 56.740 58.000 0.051 0.000 1.161 333 F CB 0.616 39.653 39.000 0.061 0.000 1.146 333 F HN 0.452 nan 8.300 nan 0.000 0.522 334 I N 0.572 121.268 120.570 0.211 0.000 2.460 334 I HA 0.615 4.785 4.170 0.001 0.000 0.298 334 I C -0.610 175.582 176.117 0.125 0.000 0.989 334 I CA -1.073 60.304 61.300 0.129 0.000 1.173 334 I CB 1.728 39.773 38.000 0.076 0.000 1.338 334 I HN 0.490 nan 8.210 nan 0.000 0.456 335 R N 4.960 125.510 120.500 0.083 0.000 2.265 335 R HA 0.582 4.922 4.340 0.001 0.000 0.314 335 R C -0.393 175.933 176.300 0.042 0.000 1.053 335 R CA -0.607 55.527 56.100 0.057 0.000 0.931 335 R CB 1.616 31.938 30.300 0.037 0.000 1.024 335 R HN 0.711 nan 8.270 nan 0.000 0.457 336 V N -0.997 118.938 119.914 0.036 0.000 3.113 336 V HA 0.494 4.614 4.120 0.001 0.000 0.316 336 V C 0.810 176.913 176.094 0.015 0.000 1.125 336 V CA -0.665 61.650 62.300 0.024 0.000 1.026 336 V CB 1.992 33.828 31.823 0.023 0.000 1.080 336 V HN 0.878 nan 8.190 nan 0.000 0.444 337 T N -1.463 113.097 114.554 0.011 0.000 3.069 337 T HA 0.382 4.732 4.350 0.001 0.000 0.252 337 T C 0.292 174.998 174.700 0.009 0.000 1.053 337 T CA 0.580 62.686 62.100 0.009 0.000 0.964 337 T CB -0.515 68.359 68.868 0.009 0.000 1.005 337 T HN 1.240 nan 8.240 nan 0.000 0.532 338 Q N -1.151 118.650 119.800 0.002 0.000 2.702 338 Q HA 0.399 4.739 4.340 0.001 0.000 0.289 338 Q C -1.048 174.920 176.000 -0.053 0.000 0.923 338 Q CA -1.026 54.773 55.803 -0.007 0.000 0.787 338 Q CB 0.810 29.554 28.738 0.010 0.000 1.476 338 Q HN -0.119 nan 8.270 nan 0.000 0.402 339 Q N -0.118 119.601 119.800 -0.135 0.000 2.211 339 Q HA 0.247 4.587 4.340 0.001 0.000 0.242 339 Q C -0.506 175.178 176.000 -0.527 0.000 0.825 339 Q CA 0.482 56.077 55.803 -0.346 0.000 0.951 339 Q CB 1.240 29.680 28.738 -0.498 0.000 1.130 339 Q HN 0.550 nan 8.270 nan 0.000 0.496 340 H N 0.212 119.295 119.070 0.022 0.000 2.717 340 H HA 0.282 4.839 4.556 0.000 0.000 0.366 340 H C -0.761 174.575 175.328 0.014 0.000 1.132 340 H CA -0.661 55.398 56.048 0.017 0.000 1.180 340 H CB 1.578 31.349 29.762 0.015 0.000 1.678 340 H HN -0.084 nan 8.280 nan 0.000 0.537 341 N N 1.930 120.711 118.700 0.136 0.000 2.527 341 N HA 0.151 4.891 4.740 0.001 0.000 0.236 341 N C -0.261 175.292 175.510 0.072 0.000 0.999 341 N CA -0.105 52.992 53.050 0.079 0.000 0.935 341 N CB 0.548 39.066 38.487 0.051 0.000 1.132 341 N HN 0.892 nan 8.380 nan 0.000 0.511 342 T N 1.265 115.855 114.554 0.059 0.000 2.868 342 T HA 0.531 4.881 4.350 0.001 0.000 0.292 342 T C 1.391 176.104 174.700 0.021 0.000 1.028 342 T CA 0.062 62.180 62.100 0.030 0.000 1.059 342 T CB 0.104 68.984 68.868 0.021 0.000 0.991 342 T HN 0.580 nan 8.240 nan 0.000 0.531 343 V N 0.000 119.921 119.914 0.011 0.000 2.409 343 V HA 0.000 4.120 4.120 0.001 0.000 0.244 343 V CA 0.000 62.306 62.300 0.010 0.000 1.235 343 V CB 0.000 31.826 31.823 0.005 0.000 1.184 343 V HN 0.000 nan 8.190 nan 0.000 0.556