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 2b37_1_D DATA FIRST_RESID 2 DATA SEQUENCE TGLLDGKRIL VSGIITDSSI AFHIARVAQE QGAQLVLTGF DRLRLIQRIT DATA SEQUENCE DRLPAKAPLL ELDVQNEEHL ASLAGRVTEA IGAGNKLDGV VHSIGFMPQT DATA SEQUENCE GMGINPFFDA PYADVSKGIH ISAYSYASMA KALLPIMNPG GSIVGMDFDP DATA SEQUENCE SRAMPAYNWM TVAKSALESV NRFVAREAGK YGVRSNLVAA GPIRTXXXXX DATA SEQUENCE XXXGALGEEA GAQIQLLEEG WDQRAPIGWN MKDATPVAKT VCALLSDWLP DATA SEQUENCE ATTGDIIYAD GGAHTQLL 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.719 174.700 0.032 0.000 1.109 2 T CA 0.000 62.116 62.100 0.027 0.000 1.349 2 T CB 0.000 68.889 68.868 0.035 0.000 0.612 3 G N 1.401 110.219 108.800 0.030 0.000 2.636 3 G HA2 0.474 4.434 3.960 0.000 0.000 0.246 3 G HA3 0.474 4.434 3.960 0.000 0.000 0.246 3 G C 1.033 175.967 174.900 0.057 0.000 1.216 3 G CA -0.870 44.250 45.100 0.033 0.000 0.854 3 G HN 0.943 nan 8.290 nan 0.000 0.572 4 L N -0.503 120.757 121.223 0.061 0.000 2.079 4 L HA -0.073 4.267 4.340 0.000 0.000 0.210 4 L C 1.531 178.468 176.870 0.112 0.000 1.081 4 L CA 0.906 55.809 54.840 0.105 0.000 0.752 4 L CB -0.057 42.056 42.059 0.090 0.000 0.896 4 L HN 0.260 nan 8.230 nan 0.000 0.433 5 L N -0.637 120.630 121.223 0.072 0.000 3.062 5 L HA 0.203 4.543 4.340 0.000 0.000 0.255 5 L C 0.243 177.138 176.870 0.041 0.000 1.274 5 L CA -0.025 54.850 54.840 0.058 0.000 1.047 5 L CB -0.467 41.619 42.059 0.045 0.000 1.402 5 L HN 0.024 nan 8.230 nan 0.000 0.550 6 D N 0.859 121.287 120.400 0.046 0.000 2.472 6 D HA 0.143 4.784 4.640 0.000 0.000 0.248 6 D C 1.257 177.572 176.300 0.025 0.000 1.174 6 D CA 1.300 55.320 54.000 0.034 0.000 0.883 6 D CB 0.890 41.713 40.800 0.038 0.000 1.149 6 D HN 0.547 nan 8.370 nan 0.000 0.488 7 G N 3.696 112.506 108.800 0.017 0.000 2.168 7 G HA2 -0.306 3.654 3.960 0.000 0.000 0.263 7 G HA3 -0.306 3.654 3.960 0.000 0.000 0.263 7 G C 0.333 175.239 174.900 0.010 0.000 0.977 7 G CA 0.379 45.486 45.100 0.012 0.000 0.659 7 G HN 0.560 nan 8.290 nan 0.000 0.533 8 K N 0.360 120.768 120.400 0.013 0.000 2.205 8 K HA 0.480 4.800 4.320 0.000 0.000 0.279 8 K C 0.585 177.189 176.600 0.006 0.000 1.027 8 K CA -0.532 55.761 56.287 0.010 0.000 0.932 8 K CB 0.834 33.344 32.500 0.016 0.000 1.032 8 K HN 0.160 nan 8.250 nan 0.000 0.466 9 R N 3.027 123.528 120.500 0.002 0.000 2.229 9 R HA 0.400 4.740 4.340 0.000 0.000 0.328 9 R C -0.415 175.884 176.300 -0.002 0.000 1.009 9 R CA -0.323 55.776 56.100 -0.002 0.000 0.864 9 R CB 0.590 30.888 30.300 -0.004 0.000 1.085 9 R HN 0.491 nan 8.270 nan 0.000 0.453 10 I N 4.929 125.497 120.570 -0.003 0.000 2.468 10 I HA 0.193 4.363 4.170 0.000 0.000 0.284 10 I C -0.419 175.696 176.117 -0.003 0.000 1.038 10 I CA -0.752 60.548 61.300 -0.000 0.000 1.083 10 I CB 1.984 39.988 38.000 0.006 0.000 1.223 10 I HN 0.417 nan 8.210 nan 0.000 0.443 11 L N 7.613 128.835 121.223 -0.002 0.000 2.367 11 L HA 0.436 4.776 4.340 0.000 0.000 0.275 11 L C -0.805 176.069 176.870 0.008 0.000 1.129 11 L CA -0.116 54.723 54.840 -0.002 0.000 0.839 11 L CB 0.992 43.048 42.059 -0.006 0.000 1.133 11 L HN 0.353 nan 8.230 nan 0.000 0.453 12 V N 4.913 124.831 119.914 0.005 0.000 2.398 12 V HA 0.270 4.390 4.120 0.000 0.000 0.282 12 V C 0.117 176.219 176.094 0.014 0.000 1.014 12 V CA -0.440 61.868 62.300 0.012 0.000 0.838 12 V CB 1.435 33.257 31.823 -0.001 0.000 1.018 12 V HN 0.944 nan 8.190 nan 0.000 0.432 13 S N 2.980 118.689 115.700 0.016 0.000 2.661 13 S HA 0.776 5.246 4.470 0.000 0.000 0.265 13 S C 1.191 175.796 174.600 0.009 0.000 1.225 13 S CA 0.377 58.578 58.200 0.002 0.000 0.986 13 S CB 1.502 64.681 63.200 -0.036 0.000 1.008 13 S HN 2.101 nan 8.310 nan 0.000 0.565 14 G N -0.501 108.303 108.800 0.007 0.000 2.194 14 G HA2 -0.202 3.758 3.960 0.000 0.000 0.236 14 G HA3 -0.202 3.758 3.960 0.000 0.000 0.236 14 G C 0.023 174.965 174.900 0.070 0.000 0.987 14 G CA -0.051 45.062 45.100 0.023 0.000 0.635 14 G HN 0.788 nan 8.290 nan 0.000 0.520 15 I N 0.995 121.616 120.570 0.084 0.000 2.533 15 I HA 0.338 4.508 4.170 0.000 0.000 0.284 15 I C 1.421 177.601 176.117 0.105 0.000 1.109 15 I CA -0.069 61.303 61.300 0.121 0.000 1.412 15 I CB 1.040 39.127 38.000 0.145 0.000 1.396 15 I HN 0.162 nan 8.210 nan 0.000 0.543 16 I N 4.564 125.193 120.570 0.099 0.000 3.873 16 I HA 0.076 4.246 4.170 0.000 0.000 0.284 16 I C 0.895 177.038 176.117 0.042 0.000 1.186 16 I CA 0.895 62.240 61.300 0.074 0.000 1.362 16 I CB 0.690 38.739 38.000 0.081 0.000 1.432 16 I HN 0.694 nan 8.210 nan 0.000 0.454 17 T N -1.868 112.702 114.554 0.027 0.000 2.883 17 T HA 0.276 4.626 4.350 0.000 0.000 0.284 17 T C 0.384 174.992 174.700 -0.155 0.000 1.041 17 T CA 0.061 62.132 62.100 -0.048 0.000 1.007 17 T CB 1.014 69.856 68.868 -0.043 0.000 1.220 17 T HN 0.294 nan 8.240 nan 0.000 0.552 18 D N -0.424 119.766 120.400 -0.350 0.000 2.352 18 D HA 0.040 4.680 4.640 0.000 0.000 0.232 18 D C 1.203 177.228 176.300 -0.459 0.000 1.055 18 D CA 0.104 53.606 54.000 -0.830 0.000 0.891 18 D CB 0.113 40.445 40.800 -0.779 0.000 0.897 18 D HN 0.352 nan 8.370 nan 0.000 0.529 19 S N -0.697 114.931 115.700 -0.120 0.000 2.559 19 S HA 0.118 4.588 4.470 0.000 0.000 0.226 19 S C 0.416 175.143 174.600 0.211 0.000 1.000 19 S CA -0.477 57.783 58.200 0.100 0.000 0.948 19 S CB 0.113 63.334 63.200 0.035 0.000 0.870 19 S HN 0.104 nan 8.310 nan 0.000 0.497 20 S N 1.669 117.475 115.700 0.176 0.000 2.562 20 S HA 0.263 4.733 4.470 0.000 0.000 0.281 20 S C 1.426 176.221 174.600 0.325 0.000 1.333 20 S CA -0.307 58.015 58.200 0.203 0.000 1.052 20 S CB 0.529 63.834 63.200 0.174 0.000 0.884 20 S HN 0.383 nan 8.310 nan 0.000 0.506 21 I N 1.888 122.593 120.570 0.225 0.000 2.264 21 I HA -0.248 3.922 4.170 0.000 0.000 0.248 21 I C 2.453 178.716 176.117 0.244 0.000 1.111 21 I CA 1.434 62.864 61.300 0.218 0.000 1.382 21 I CB -0.529 37.549 38.000 0.130 0.000 1.060 21 I HN 0.763 nan 8.210 nan 0.000 0.418 22 A N 0.233 123.167 122.820 0.190 0.000 2.067 22 A HA -0.201 4.119 4.320 0.000 0.000 0.219 22 A C 2.134 179.798 177.584 0.134 0.000 1.158 22 A CA 0.901 53.022 52.037 0.140 0.000 0.661 22 A CB -0.767 18.293 19.000 0.099 0.000 0.801 22 A HN 0.433 nan 8.150 nan 0.000 0.452 23 F N 0.619 120.607 119.950 0.062 0.000 2.075 23 F HA -0.197 4.330 4.527 0.000 0.000 0.297 23 F C 2.268 178.023 175.800 -0.076 0.000 1.113 23 F CA 2.393 60.363 58.000 -0.051 0.000 1.218 23 F CB -0.397 38.504 39.000 -0.165 0.000 0.984 23 F HN 0.412 nan 8.300 nan 0.000 0.472 24 H N -0.241 118.935 119.070 0.176 0.000 2.491 24 H HA -0.045 4.511 4.556 0.000 0.000 0.290 24 H C 2.254 177.582 175.328 -0.000 0.000 1.050 24 H CA 1.676 57.774 56.048 0.084 0.000 1.309 24 H CB -0.391 29.442 29.762 0.118 0.000 1.392 24 H HN 0.317 nan 8.280 nan 0.000 0.554 25 I N 0.098 120.740 120.570 0.120 0.000 2.315 25 I HA -0.210 3.960 4.170 0.000 0.000 0.248 25 I C 2.534 178.643 176.117 -0.015 0.000 1.117 25 I CA 0.874 62.211 61.300 0.061 0.000 1.404 25 I CB -0.296 37.746 38.000 0.071 0.000 1.071 25 I HN 0.346 nan 8.210 nan 0.000 0.419 26 A N 1.030 123.793 122.820 -0.095 0.000 1.855 26 A HA -0.223 4.097 4.320 0.000 0.000 0.215 26 A C 2.456 179.926 177.584 -0.190 0.000 1.191 26 A CA 1.620 53.561 52.037 -0.161 0.000 0.613 26 A CB -0.636 18.208 19.000 -0.259 0.000 0.829 26 A HN 0.329 nan 8.150 nan 0.000 0.442 27 R N -0.301 120.028 120.500 -0.284 0.000 2.083 27 R HA -0.115 4.225 4.340 0.000 0.000 0.237 27 R C 1.908 178.156 176.300 -0.086 0.000 1.137 27 R CA 1.988 57.956 56.100 -0.219 0.000 0.951 27 R CB -0.500 29.660 30.300 -0.232 0.000 0.851 27 R HN 0.269 nan 8.270 nan 0.000 0.434 28 V N 1.206 121.099 119.914 -0.035 0.000 2.343 28 V HA -0.215 3.905 4.120 0.000 0.000 0.247 28 V C 2.546 178.639 176.094 -0.003 0.000 1.051 28 V CA 1.893 64.195 62.300 0.003 0.000 1.036 28 V CB -0.730 31.114 31.823 0.035 0.000 0.654 28 V HN 0.588 nan 8.190 nan 0.000 0.451 29 A N -1.111 121.703 122.820 -0.011 0.000 1.902 29 A HA -0.303 4.017 4.320 0.000 0.000 0.217 29 A C 2.195 179.771 177.584 -0.014 0.000 1.181 29 A CA 2.093 54.128 52.037 -0.004 0.000 0.623 29 A CB -0.490 18.505 19.000 -0.007 0.000 0.818 29 A HN 0.599 nan 8.150 nan 0.000 0.443 30 Q N -0.709 119.068 119.800 -0.038 0.000 2.079 30 Q HA -0.175 4.165 4.340 0.000 0.000 0.200 30 Q C 1.875 177.861 176.000 -0.024 0.000 0.974 30 Q CA 1.537 57.317 55.803 -0.038 0.000 0.840 30 Q CB -0.146 28.553 28.738 -0.066 0.000 0.898 30 Q HN 0.777 nan 8.270 nan 0.000 0.430 31 E N 0.086 120.273 120.200 -0.022 0.000 2.331 31 E HA -0.175 4.175 4.350 0.000 0.000 0.199 31 E C 1.126 177.726 176.600 0.001 0.000 1.008 31 E CA 0.582 56.977 56.400 -0.009 0.000 0.843 31 E CB 0.173 29.871 29.700 -0.004 0.000 0.761 31 E HN 0.251 nan 8.360 nan 0.000 0.507 32 Q N -0.635 119.168 119.800 0.004 0.000 2.204 32 Q HA 0.133 4.473 4.340 0.000 0.000 0.209 32 Q C 0.709 176.719 176.000 0.017 0.000 0.861 32 Q CA 0.426 56.238 55.803 0.015 0.000 0.971 32 Q CB 1.265 30.018 28.738 0.024 0.000 1.095 32 Q HN 0.358 nan 8.270 nan 0.000 0.486 33 G N 1.028 109.832 108.800 0.008 0.000 2.176 33 G HA2 -0.272 3.688 3.960 0.000 0.000 0.252 33 G HA3 -0.272 3.688 3.960 0.000 0.000 0.252 33 G C 0.245 175.150 174.900 0.009 0.000 1.024 33 G CA 0.255 45.360 45.100 0.008 0.000 0.755 33 G HN 0.539 nan 8.290 nan 0.000 0.507 34 A N -0.599 122.224 122.820 0.005 0.000 2.316 34 A HA 0.740 5.060 4.320 0.000 0.000 0.284 34 A C 0.461 178.042 177.584 -0.005 0.000 1.115 34 A CA 0.270 52.309 52.037 0.004 0.000 0.812 34 A CB 0.730 19.732 19.000 0.005 0.000 1.064 34 A HN 0.742 nan 8.150 nan 0.000 0.489 35 Q N 1.976 121.774 119.800 -0.004 0.000 2.340 35 Q HA 0.568 4.908 4.340 0.000 0.000 0.259 35 Q C -1.394 174.599 176.000 -0.011 0.000 0.964 35 Q CA -0.259 55.539 55.803 -0.008 0.000 0.900 35 Q CB 0.505 29.240 28.738 -0.005 0.000 1.228 35 Q HN 0.724 nan 8.270 nan 0.000 0.449 36 L N 3.148 124.360 121.223 -0.018 0.000 2.352 36 L HA 0.668 5.008 4.340 0.000 0.000 0.269 36 L C -0.595 176.264 176.870 -0.018 0.000 1.034 36 L CA -1.138 53.690 54.840 -0.020 0.000 0.806 36 L CB 1.870 43.910 42.059 -0.033 0.000 1.244 36 L HN 0.372 nan 8.230 nan 0.000 0.447 37 V N 2.780 122.685 119.914 -0.015 0.000 2.656 37 V HA 0.493 4.613 4.120 0.000 0.000 0.307 37 V C -0.274 175.813 176.094 -0.012 0.000 1.051 37 V CA -0.508 61.784 62.300 -0.013 0.000 0.893 37 V CB 2.138 33.954 31.823 -0.012 0.000 0.999 37 V HN 0.474 nan 8.190 nan 0.000 0.426 38 L N 3.980 125.197 121.223 -0.010 0.000 2.346 38 L HA 0.821 5.161 4.340 0.000 0.000 0.274 38 L C 0.152 177.024 176.870 0.004 0.000 1.007 38 L CA -0.439 54.399 54.840 -0.003 0.000 0.818 38 L CB 2.385 44.441 42.059 -0.005 0.000 1.284 38 L HN 0.800 nan 8.230 nan 0.000 0.424 39 T N -1.183 113.379 114.554 0.013 0.000 2.924 39 T HA 0.881 5.231 4.350 0.000 0.000 0.291 39 T C -0.211 174.514 174.700 0.041 0.000 1.045 39 T CA -0.767 61.346 62.100 0.022 0.000 1.015 39 T CB 2.355 71.238 68.868 0.024 0.000 1.103 39 T HN 0.798 nan 8.240 nan 0.000 0.496 40 G N -0.044 108.791 108.800 0.059 0.000 2.690 40 G HA2 0.535 4.495 3.960 0.000 0.000 0.293 40 G HA3 0.535 4.495 3.960 0.000 0.000 0.293 40 G C -0.609 174.382 174.900 0.152 0.000 1.399 40 G CA -0.807 44.347 45.100 0.090 0.000 0.890 40 G HN 0.611 nan 8.290 nan 0.000 0.485 41 F N 0.544 120.491 119.950 -0.005 0.000 2.135 41 F HA 0.251 4.778 4.527 0.000 0.000 0.280 41 F C 1.424 177.220 175.800 -0.008 0.000 1.109 41 F CA 2.000 59.993 58.000 -0.012 0.000 1.163 41 F CB 0.263 39.234 39.000 -0.049 0.000 1.062 41 F HN 0.465 nan 8.300 nan 0.000 0.496 42 D N -0.555 119.440 120.400 -0.675 0.000 3.208 42 D HA 0.108 4.748 4.640 0.000 0.000 0.281 42 D C 0.415 176.523 176.300 -0.320 0.000 1.328 42 D CA 0.143 53.698 54.000 -0.740 0.000 1.102 42 D CB 0.270 40.397 40.800 -1.122 0.000 1.267 42 D HN 0.143 nan 8.370 nan 0.000 0.405 43 R N 2.062 122.421 120.500 -0.234 0.000 3.247 43 R HA 0.099 4.439 4.340 0.000 0.000 0.212 43 R C 1.205 177.461 176.300 -0.074 0.000 1.604 43 R CA -0.238 55.787 56.100 -0.124 0.000 1.279 43 R CB 0.618 30.866 30.300 -0.086 0.000 1.277 43 R HN 0.256 nan 8.270 nan 0.000 0.669 44 L N 1.664 122.843 121.223 -0.072 0.000 2.044 44 L HA -0.108 4.232 4.340 0.000 0.000 0.205 44 L C 2.144 178.998 176.870 -0.027 0.000 1.075 44 L CA 1.862 56.677 54.840 -0.041 0.000 0.747 44 L CB -0.439 41.594 42.059 -0.043 0.000 0.903 44 L HN 0.458 nan 8.230 nan 0.000 0.435 45 R N -0.718 119.763 120.500 -0.032 0.000 2.120 45 R HA -0.203 4.137 4.340 0.000 0.000 0.234 45 R C 2.275 178.565 176.300 -0.018 0.000 1.123 45 R CA 1.372 57.458 56.100 -0.023 0.000 0.975 45 R CB -0.150 30.135 30.300 -0.026 0.000 0.866 45 R HN 0.309 nan 8.270 nan 0.000 0.446 46 L N 0.759 121.969 121.223 -0.022 0.000 2.044 46 L HA -0.076 4.264 4.340 0.000 0.000 0.205 46 L C 2.075 178.941 176.870 -0.006 0.000 1.075 46 L CA 1.510 56.340 54.840 -0.017 0.000 0.747 46 L CB -0.224 41.821 42.059 -0.023 0.000 0.903 46 L HN 0.297 nan 8.230 nan 0.000 0.435 47 I N -3.551 117.019 120.570 0.002 0.000 2.676 47 I HA -0.146 4.024 4.170 0.000 0.000 0.259 47 I C 2.174 178.310 176.117 0.031 0.000 1.194 47 I CA 0.783 62.098 61.300 0.024 0.000 1.473 47 I CB -0.537 37.487 38.000 0.039 0.000 1.096 47 I HN 0.302 nan 8.210 nan 0.000 0.443 48 Q N 1.693 121.502 119.800 0.015 0.000 2.045 48 Q HA -0.265 4.075 4.340 0.000 0.000 0.206 48 Q C 2.396 178.408 176.000 0.020 0.000 0.991 48 Q CA 2.135 57.946 55.803 0.014 0.000 0.851 48 Q CB -0.456 28.283 28.738 0.001 0.000 0.911 48 Q HN 0.616 nan 8.270 nan 0.000 0.418 49 R N 0.001 120.508 120.500 0.012 0.000 2.096 49 R HA -0.113 4.227 4.340 0.000 0.000 0.235 49 R C 2.193 178.506 176.300 0.021 0.000 1.127 49 R CA 0.870 56.976 56.100 0.010 0.000 0.968 49 R CB -0.029 30.269 30.300 -0.004 0.000 0.861 49 R HN 0.195 nan 8.270 nan 0.000 0.440 50 I N 0.775 121.361 120.570 0.027 0.000 2.252 50 I HA -0.193 3.977 4.170 0.000 0.000 0.245 50 I C 2.362 178.588 176.117 0.182 0.000 1.102 50 I CA 1.818 63.144 61.300 0.044 0.000 1.385 50 I CB -1.384 36.630 38.000 0.023 0.000 1.064 50 I HN 0.336 nan 8.210 nan 0.000 0.414 51 T N -2.619 112.029 114.554 0.156 0.000 3.085 51 T HA -0.052 4.298 4.350 0.000 0.000 0.263 51 T C 1.292 176.053 174.700 0.103 0.000 1.127 51 T CA 0.517 62.711 62.100 0.157 0.000 1.103 51 T CB -0.240 68.671 68.868 0.073 0.000 0.921 51 T HN 0.158 nan 8.240 nan 0.000 0.510 52 D N 1.917 122.366 120.400 0.083 0.000 2.264 52 D HA -0.021 4.619 4.640 0.000 0.000 0.208 52 D C 2.001 178.346 176.300 0.075 0.000 0.966 52 D CA 0.682 54.715 54.000 0.055 0.000 0.864 52 D CB -0.119 40.701 40.800 0.034 0.000 0.933 52 D HN 0.518 nan 8.370 nan 0.000 0.499 53 R N 0.076 120.659 120.500 0.138 0.000 2.320 53 R HA 0.189 4.529 4.340 0.000 0.000 0.211 53 R C 0.594 177.037 176.300 0.238 0.000 0.931 53 R CA -0.104 56.100 56.100 0.174 0.000 1.071 53 R CB 0.342 30.733 30.300 0.152 0.000 1.025 53 R HN 0.155 nan 8.270 nan 0.000 0.495 54 L N 1.462 122.754 121.223 0.115 0.000 2.436 54 L HA 0.136 4.476 4.340 0.000 0.000 0.265 54 L C -1.146 175.702 176.870 -0.036 0.000 1.168 54 L CA -1.770 53.019 54.840 -0.084 0.000 0.815 54 L CB 0.472 42.408 42.059 -0.205 0.000 1.109 54 L HN -0.234 nan 8.230 nan 0.000 0.462 55 P HA -0.178 nan 4.420 nan 0.000 0.218 55 P C -0.303 176.982 177.300 -0.024 0.000 1.150 55 P CA 1.194 64.277 63.100 -0.029 0.000 0.841 55 P CB 0.235 31.912 31.700 -0.039 0.000 0.784 56 A N -2.674 120.125 122.820 -0.036 0.000 2.587 56 A HA 0.497 4.817 4.320 0.000 0.000 0.293 56 A C -0.555 177.013 177.584 -0.026 0.000 1.087 56 A CA -0.751 51.271 52.037 -0.025 0.000 0.692 56 A CB 1.178 20.163 19.000 -0.024 0.000 1.291 56 A HN -0.323 nan 8.150 nan 0.000 0.407 57 K N 0.058 120.448 120.400 -0.016 0.000 2.380 57 K HA 0.552 4.872 4.320 0.000 0.000 0.267 57 K C -0.100 176.489 176.600 -0.019 0.000 0.990 57 K CA 0.693 56.972 56.287 -0.014 0.000 0.946 57 K CB 1.083 33.578 32.500 -0.009 0.000 0.937 57 K HN 1.298 nan 8.250 nan 0.000 0.491 58 A N 3.320 126.130 122.820 -0.018 0.000 2.532 58 A HA 0.420 4.740 4.320 0.000 0.000 0.296 58 A C -2.664 174.911 177.584 -0.015 0.000 1.058 58 A CA -1.288 50.737 52.037 -0.020 0.000 0.729 58 A CB 0.928 19.910 19.000 -0.030 0.000 1.285 58 A HN 0.425 nan 8.150 nan 0.000 0.396 59 P HA 0.294 nan 4.420 nan 0.000 0.268 59 P C -0.765 176.529 177.300 -0.011 0.000 1.208 59 P CA -0.139 62.954 63.100 -0.012 0.000 0.777 59 P CB 0.669 32.361 31.700 -0.013 0.000 0.875 60 L N 3.381 124.597 121.223 -0.011 0.000 2.529 60 L HA 0.342 4.682 4.340 0.000 0.000 0.260 60 L C -1.033 175.829 176.870 -0.013 0.000 0.997 60 L CA -0.511 54.324 54.840 -0.007 0.000 0.885 60 L CB 0.365 42.424 42.059 -0.000 0.000 1.185 60 L HN 0.289 nan 8.230 nan 0.000 0.442 61 L N 2.061 123.275 121.223 -0.016 0.000 2.431 61 L HA 0.517 4.857 4.340 0.000 0.000 0.260 61 L C 0.385 177.238 176.870 -0.028 0.000 1.098 61 L CA -0.659 54.163 54.840 -0.031 0.000 0.800 61 L CB 1.268 43.306 42.059 -0.034 0.000 1.210 61 L HN 0.551 nan 8.230 nan 0.000 0.465 62 E N 1.352 121.511 120.200 -0.067 0.000 2.197 62 E HA 0.478 4.828 4.350 0.000 0.000 0.281 62 E C -1.607 174.974 176.600 -0.032 0.000 0.995 62 E CA -0.685 55.678 56.400 -0.062 0.000 0.808 62 E CB 1.619 31.228 29.700 -0.151 0.000 1.093 62 E HN 0.368 nan 8.360 nan 0.000 0.394 63 L N 5.073 126.377 121.223 0.135 0.000 2.611 63 L HA 0.299 4.639 4.340 0.000 0.000 0.263 63 L C -1.840 175.208 176.870 0.297 0.000 0.969 63 L CA -0.484 54.493 54.840 0.228 0.000 0.894 63 L CB 1.726 43.850 42.059 0.109 0.000 1.229 63 L HN 0.466 nan 8.230 nan 0.000 0.416 64 D N 3.490 124.120 120.400 0.384 0.000 2.412 64 D HA 0.199 4.839 4.640 0.000 0.000 0.224 64 D C 1.288 177.580 176.300 -0.013 0.000 1.093 64 D CA -0.098 54.012 54.000 0.183 0.000 0.850 64 D CB 1.673 42.543 40.800 0.117 0.000 1.046 64 D HN 0.427 nan 8.370 nan 0.000 0.507 65 V N 2.231 122.092 119.914 -0.088 0.000 2.688 65 V HA -0.206 3.914 4.120 0.000 0.000 0.256 65 V C 1.441 177.468 176.094 -0.111 0.000 1.084 65 V CA 1.345 63.611 62.300 -0.055 0.000 1.103 65 V CB -0.796 31.005 31.823 -0.037 0.000 0.688 65 V HN 0.535 nan 8.190 nan 0.000 0.480 66 Q N 0.979 120.617 119.800 -0.270 0.000 2.403 66 Q HA 0.146 4.486 4.340 0.000 0.000 0.203 66 Q C 0.519 176.419 176.000 -0.167 0.000 0.932 66 Q CA 0.183 55.767 55.803 -0.365 0.000 0.945 66 Q CB -0.120 28.351 28.738 -0.446 0.000 1.045 66 Q HN 0.849 nan 8.270 nan 0.000 0.511 67 N N 0.823 119.437 118.700 -0.144 0.000 2.457 67 N HA 0.012 4.752 4.740 0.000 0.000 0.250 67 N C 0.491 175.970 175.510 -0.052 0.000 0.982 67 N CA -0.056 52.882 53.050 -0.187 0.000 0.941 67 N CB 0.942 39.104 38.487 -0.543 0.000 1.120 67 N HN -0.114 nan 8.380 nan 0.000 0.505 68 E N 2.454 122.647 120.200 -0.011 0.000 2.110 68 E HA -0.186 4.164 4.350 0.000 0.000 0.193 68 E C 0.806 177.443 176.600 0.061 0.000 0.988 68 E CA 1.600 58.025 56.400 0.042 0.000 0.804 68 E CB 0.247 29.970 29.700 0.038 0.000 0.745 68 E HN 0.701 nan 8.360 nan 0.000 0.458 69 E N -1.402 118.837 120.200 0.064 0.000 2.112 69 E HA -0.113 4.237 4.350 0.000 0.000 0.190 69 E C 1.839 178.555 176.600 0.194 0.000 0.979 69 E CA 0.671 57.137 56.400 0.111 0.000 0.814 69 E CB -0.072 29.692 29.700 0.106 0.000 0.762 69 E HN 0.354 nan 8.360 nan 0.000 0.460 70 H N 0.017 119.102 119.070 0.025 0.000 2.422 70 H HA -0.119 4.437 4.556 0.000 0.000 0.298 70 H C 1.716 177.059 175.328 0.024 0.000 1.098 70 H CA 0.879 56.941 56.048 0.024 0.000 1.315 70 H CB -0.032 29.749 29.762 0.031 0.000 1.382 70 H HN 0.067 nan 8.280 nan 0.000 0.523 71 L N -0.139 121.181 121.223 0.162 0.000 2.095 71 L HA 0.108 4.448 4.340 0.000 0.000 0.204 71 L C 2.450 179.361 176.870 0.070 0.000 1.080 71 L CA 1.461 56.361 54.840 0.100 0.000 0.759 71 L CB -1.138 40.979 42.059 0.096 0.000 0.914 71 L HN 0.233 nan 8.230 nan 0.000 0.439 72 A N -1.166 121.696 122.820 0.070 0.000 2.067 72 A HA -0.128 4.192 4.320 0.000 0.000 0.219 72 A C 2.317 179.924 177.584 0.038 0.000 1.158 72 A CA 1.670 53.737 52.037 0.050 0.000 0.661 72 A CB -0.495 18.535 19.000 0.050 0.000 0.801 72 A HN 0.523 nan 8.150 nan 0.000 0.452 73 S N -1.426 114.299 115.700 0.041 0.000 2.512 73 S HA 0.195 4.665 4.470 0.000 0.000 0.216 73 S C 1.682 176.287 174.600 0.009 0.000 1.006 73 S CA 0.298 58.511 58.200 0.021 0.000 0.915 73 S CB -0.397 62.812 63.200 0.015 0.000 0.824 73 S HN 0.386 nan 8.310 nan 0.000 0.497 74 L N 1.428 122.661 121.223 0.017 0.000 2.021 74 L HA -0.225 4.115 4.340 0.000 0.000 0.215 74 L C 2.914 179.781 176.870 -0.004 0.000 1.074 74 L CA 2.106 56.950 54.840 0.006 0.000 0.760 74 L CB -0.958 41.111 42.059 0.016 0.000 0.889 74 L HN 0.540 nan 8.230 nan 0.000 0.433 75 A N -0.362 122.456 122.820 -0.003 0.000 1.858 75 A HA -0.170 4.150 4.320 0.000 0.000 0.216 75 A C 2.313 179.893 177.584 -0.007 0.000 1.190 75 A CA 1.765 53.797 52.037 -0.009 0.000 0.617 75 A CB -1.425 17.570 19.000 -0.008 0.000 0.827 75 A HN 0.529 nan 8.150 nan 0.000 0.443 76 G N -0.708 108.091 108.800 -0.003 0.000 2.469 76 G HA2 -0.266 3.694 3.960 0.000 0.000 0.219 76 G HA3 -0.266 3.694 3.960 0.000 0.000 0.219 76 G C 1.759 176.654 174.900 -0.008 0.000 1.150 76 G CA 1.000 46.098 45.100 -0.003 0.000 0.763 76 G HN 0.569 nan 8.290 nan 0.000 0.561 77 R N -0.434 120.058 120.500 -0.013 0.000 2.115 77 R HA 0.033 4.373 4.340 0.000 0.000 0.230 77 R C 2.623 178.913 176.300 -0.017 0.000 1.111 77 R CA 0.881 56.970 56.100 -0.019 0.000 0.976 77 R CB -0.306 29.976 30.300 -0.030 0.000 0.870 77 R HN 0.336 nan 8.270 nan 0.000 0.445 78 V N 0.273 120.178 119.914 -0.015 0.000 2.323 78 V HA -0.199 3.921 4.120 0.000 0.000 0.244 78 V C 2.118 178.206 176.094 -0.011 0.000 1.041 78 V CA 2.032 64.324 62.300 -0.014 0.000 1.025 78 V CB -0.450 31.364 31.823 -0.015 0.000 0.656 78 V HN 0.358 nan 8.190 nan 0.000 0.451 79 T N -0.024 114.524 114.554 -0.009 0.000 2.665 79 T HA -0.269 4.081 4.350 0.000 0.000 0.268 79 T C 1.937 176.633 174.700 -0.006 0.000 1.035 79 T CA 1.893 63.989 62.100 -0.006 0.000 1.151 79 T CB -0.356 68.510 68.868 -0.004 0.000 0.862 79 T HN 0.576 nan 8.240 nan 0.000 0.438 80 E N 1.525 121.720 120.200 -0.008 0.000 2.204 80 E HA -0.095 4.255 4.350 0.000 0.000 0.195 80 E C 2.169 178.763 176.600 -0.009 0.000 0.990 80 E CA 1.287 57.682 56.400 -0.008 0.000 0.821 80 E CB -0.241 29.453 29.700 -0.009 0.000 0.750 80 E HN 0.509 nan 8.360 nan 0.000 0.477 81 A N 1.015 123.828 122.820 -0.011 0.000 2.021 81 A HA 0.037 4.357 4.320 0.000 0.000 0.216 81 A C 2.186 179.765 177.584 -0.009 0.000 1.163 81 A CA 0.953 52.983 52.037 -0.011 0.000 0.676 81 A CB -0.341 18.651 19.000 -0.013 0.000 0.818 81 A HN 0.420 nan 8.150 nan 0.000 0.453 82 I N -5.158 115.407 120.570 -0.008 0.000 4.070 82 I HA 0.555 4.725 4.170 0.000 0.000 0.328 82 I C 0.807 176.921 176.117 -0.005 0.000 1.298 82 I CA 0.303 61.599 61.300 -0.007 0.000 1.173 82 I CB 0.312 38.308 38.000 -0.007 0.000 1.051 82 I HN 0.319 nan 8.210 nan 0.000 0.409 83 G N 2.015 110.812 108.800 -0.005 0.000 3.233 83 G HA2 0.229 4.189 3.960 0.000 0.000 0.686 83 G HA3 0.229 4.189 3.960 0.000 0.000 0.686 83 G C -0.193 174.706 174.900 -0.002 0.000 1.153 83 G CA -0.628 44.470 45.100 -0.003 0.000 0.853 83 G HN 0.720 nan 8.290 nan 0.000 0.582 84 A N 1.014 123.834 122.820 -0.001 0.000 2.566 84 A HA 0.631 4.951 4.320 0.000 0.000 0.245 84 A C 2.036 179.621 177.584 0.002 0.000 1.056 84 A CA 2.513 54.550 52.037 0.001 0.000 0.757 84 A CB -0.029 18.972 19.000 0.001 0.000 0.979 84 A HN 2.978 nan 8.150 nan 0.000 0.508 85 G N 2.379 111.181 108.800 0.003 0.000 2.258 85 G HA2 -0.218 3.742 3.960 0.000 0.000 0.233 85 G HA3 -0.218 3.742 3.960 0.000 0.000 0.233 85 G C 0.214 175.116 174.900 0.004 0.000 1.006 85 G CA 0.168 45.270 45.100 0.004 0.000 0.620 85 G HN 0.822 nan 8.290 nan 0.000 0.511 86 N N 0.975 119.676 118.700 0.002 0.000 2.509 86 N HA 0.655 5.395 4.740 0.000 0.000 0.287 86 N C -0.035 175.475 175.510 0.000 0.000 1.121 86 N CA 0.161 53.212 53.050 0.001 0.000 0.977 86 N CB 1.360 39.846 38.487 -0.001 0.000 1.167 86 N HN 0.466 nan 8.380 nan 0.000 0.476 87 K N 0.524 120.924 120.400 0.000 0.000 2.444 87 K HA 0.504 4.824 4.320 0.000 0.000 0.252 87 K C -0.544 176.052 176.600 -0.006 0.000 0.993 87 K CA -0.712 55.574 56.287 -0.002 0.000 0.847 87 K CB 2.011 34.513 32.500 0.003 0.000 1.340 87 K HN 0.249 nan 8.250 nan 0.000 0.446 88 L N 1.651 122.866 121.223 -0.013 0.000 2.417 88 L HA 0.131 4.471 4.340 0.000 0.000 0.268 88 L C 0.568 177.430 176.870 -0.014 0.000 1.158 88 L CA 0.163 54.994 54.840 -0.016 0.000 0.819 88 L CB 0.510 42.554 42.059 -0.025 0.000 1.112 88 L HN 0.715 nan 8.230 nan 0.000 0.458 89 D N 1.140 121.535 120.400 -0.009 0.000 2.454 89 D HA 0.176 4.816 4.640 0.000 0.000 0.214 89 D C 0.560 176.858 176.300 -0.004 0.000 1.088 89 D CA 0.345 54.342 54.000 -0.005 0.000 0.855 89 D CB 1.530 42.330 40.800 0.000 0.000 1.025 89 D HN 0.667 nan 8.370 nan 0.000 0.502 90 G N 0.428 109.226 108.800 -0.004 0.000 2.733 90 G HA2 0.497 4.457 3.960 0.000 0.000 0.297 90 G HA3 0.497 4.457 3.960 0.000 0.000 0.297 90 G C -1.459 173.441 174.900 0.001 0.000 1.422 90 G CA -0.322 44.780 45.100 0.004 0.000 0.942 90 G HN -0.071 nan 8.290 nan 0.000 0.510 91 V N 0.915 120.833 119.914 0.007 0.000 2.686 91 V HA 0.589 4.709 4.120 0.000 0.000 0.306 91 V C -0.452 175.674 176.094 0.053 0.000 1.065 91 V CA -0.754 61.552 62.300 0.010 0.000 0.894 91 V CB 1.885 33.692 31.823 -0.026 0.000 1.004 91 V HN 0.673 nan 8.190 nan 0.000 0.424 92 V N 3.773 123.729 119.914 0.070 0.000 2.417 92 V HA 0.430 4.550 4.120 0.000 0.000 0.291 92 V C -0.256 175.936 176.094 0.163 0.000 1.024 92 V CA -0.615 61.757 62.300 0.121 0.000 0.861 92 V CB 1.549 33.426 31.823 0.090 0.000 0.985 92 V HN 0.898 nan 8.190 nan 0.000 0.436 93 H N 3.591 122.751 119.070 0.149 0.000 2.552 93 H HA 0.457 5.013 4.556 0.000 0.000 0.311 93 H C -0.498 174.918 175.328 0.147 0.000 1.071 93 H CA 0.032 56.187 56.048 0.179 0.000 1.307 93 H CB 1.666 31.653 29.762 0.375 0.000 1.416 93 H HN 0.640 nan 8.280 nan 0.000 0.464 94 S N 7.130 122.811 115.700 -0.032 0.000 2.359 94 S HA 0.382 4.852 4.470 0.000 0.000 0.148 94 S C -0.993 173.580 174.600 -0.045 0.000 1.610 94 S CA -0.545 57.680 58.200 0.042 0.000 1.274 94 S CB -0.684 62.559 63.200 0.072 0.000 1.380 94 S HN 0.605 nan 8.310 nan 0.000 0.380 95 I N 1.972 122.472 120.570 -0.116 0.000 2.571 95 I HA 0.640 4.810 4.170 0.000 0.000 0.289 95 I C 0.071 176.212 176.117 0.040 0.000 1.115 95 I CA -0.585 60.624 61.300 -0.151 0.000 1.045 95 I CB 2.206 39.921 38.000 -0.476 0.000 1.238 95 I HN 0.557 nan 8.210 nan 0.000 0.424 96 G N 4.943 113.788 108.800 0.075 0.000 2.692 96 G HA2 0.761 4.721 3.960 0.000 0.000 0.291 96 G HA3 0.761 4.721 3.960 0.000 0.000 0.291 96 G C -2.234 172.778 174.900 0.187 0.000 1.423 96 G CA -0.461 44.720 45.100 0.135 0.000 0.843 96 G HN 0.351 nan 8.290 nan 0.000 0.486 97 F N 0.526 120.463 119.950 -0.021 0.000 2.672 97 F HA 0.785 5.312 4.527 0.000 0.000 0.311 97 F C -1.541 174.235 175.800 -0.040 0.000 1.113 97 F CA -1.103 56.871 58.000 -0.043 0.000 0.996 97 F CB 2.507 41.452 39.000 -0.092 0.000 1.286 97 F HN 0.623 nan 8.300 nan 0.000 0.441 98 M N 7.714 126.774 119.600 -0.898 0.000 2.277 98 M HA 0.561 5.041 4.480 0.000 0.000 0.282 98 M C -2.910 172.839 176.300 -0.918 0.000 1.074 98 M CA -2.138 52.706 55.300 -0.760 0.000 0.954 98 M CB 1.976 34.370 32.600 -0.343 0.000 1.672 98 M HN 0.260 nan 8.290 nan 0.000 0.471 99 P HA 0.145 nan 4.420 nan 0.000 0.269 99 P C 0.154 177.316 177.300 -0.230 0.000 1.209 99 P CA -0.171 62.673 63.100 -0.427 0.000 0.776 99 P CB 0.567 32.138 31.700 -0.216 0.000 0.876 100 Q N 0.660 120.383 119.800 -0.129 0.000 2.268 100 Q HA -0.215 4.125 4.340 0.000 0.000 0.210 100 Q C 1.861 177.840 176.000 -0.035 0.000 0.988 100 Q CA 2.075 57.842 55.803 -0.060 0.000 0.883 100 Q CB -0.942 27.784 28.738 -0.021 0.000 0.911 100 Q HN 0.565 nan 8.270 nan 0.000 0.430 101 T N -0.981 113.545 114.554 -0.047 0.000 2.915 101 T HA -0.047 4.303 4.350 0.000 0.000 0.269 101 T C 1.393 176.103 174.700 0.016 0.000 1.071 101 T CA 1.383 63.471 62.100 -0.020 0.000 1.132 101 T CB -0.120 68.721 68.868 -0.045 0.000 0.878 101 T HN 0.416 nan 8.240 nan 0.000 0.479 102 G N 0.436 109.233 108.800 -0.005 0.000 3.337 102 G HA2 0.481 4.441 3.960 0.000 0.000 0.246 102 G HA3 0.481 4.441 3.960 0.000 0.000 0.246 102 G C 0.015 175.016 174.900 0.168 0.000 1.131 102 G CA -0.366 44.822 45.100 0.147 0.000 0.773 102 G HN 0.539 nan 8.290 nan 0.000 0.544 103 M N -0.310 119.329 119.600 0.065 0.000 2.323 103 M HA 0.480 4.960 4.480 0.000 0.000 0.278 103 M C 0.092 176.410 176.300 0.030 0.000 1.069 103 M CA 0.576 55.896 55.300 0.034 0.000 0.950 103 M CB 1.003 33.575 32.600 -0.048 0.000 1.879 103 M HN 0.558 nan 8.290 nan 0.000 0.491 104 G N 3.329 112.161 108.800 0.052 0.000 2.713 104 G HA2 -0.135 3.825 3.960 0.000 0.000 0.215 104 G HA3 -0.135 3.825 3.960 0.000 0.000 0.215 104 G C -0.584 174.343 174.900 0.045 0.000 1.265 104 G CA 0.054 45.179 45.100 0.042 0.000 1.204 104 G HN 0.754 nan 8.290 nan 0.000 0.545 105 I N 2.635 123.227 120.570 0.037 0.000 3.904 105 I HA 0.455 4.625 4.170 0.000 0.000 0.333 105 I C 0.377 176.518 176.117 0.041 0.000 1.361 105 I CA -0.876 60.445 61.300 0.035 0.000 1.116 105 I CB -0.382 37.634 38.000 0.027 0.000 1.028 105 I HN 0.378 nan 8.210 nan 0.000 0.398 106 N N 1.242 119.973 118.700 0.052 0.000 2.438 106 N HA 0.391 5.131 4.740 0.000 0.000 0.282 106 N C -2.617 172.944 175.510 0.084 0.000 1.037 106 N CA -1.961 51.126 53.050 0.062 0.000 0.942 106 N CB 1.155 39.677 38.487 0.059 0.000 1.136 106 N HN -0.137 nan 8.380 nan 0.000 0.481 107 P HA -0.005 nan 4.420 nan 0.000 0.264 107 P C 0.469 177.859 177.300 0.150 0.000 1.183 107 P CA -0.041 63.114 63.100 0.091 0.000 0.763 107 P CB 0.245 32.003 31.700 0.096 0.000 0.807 108 F N 3.558 123.458 119.950 -0.085 0.000 2.048 108 F HA -0.305 4.222 4.527 -0.000 0.000 0.296 108 F C 1.756 177.703 175.800 0.245 0.000 1.109 108 F CA 1.898 59.849 58.000 -0.083 0.000 1.214 108 F CB -0.704 38.048 39.000 -0.413 0.000 0.963 108 F HN 0.199 nan 8.300 nan 0.000 0.491 109 F N 0.476 120.580 119.950 0.257 0.000 2.408 109 F HA -0.144 4.383 4.527 0.000 0.000 0.300 109 F C 2.120 177.986 175.800 0.110 0.000 1.090 109 F CA 1.108 59.213 58.000 0.175 0.000 1.427 109 F CB -1.115 37.988 39.000 0.171 0.000 1.070 109 F HN 0.074 nan 8.300 nan 0.000 0.549 110 D N 0.023 120.588 120.400 0.275 0.000 2.328 110 D HA 0.144 4.784 4.640 0.000 0.000 0.226 110 D C 0.840 177.192 176.300 0.086 0.000 1.066 110 D CA 0.242 54.336 54.000 0.157 0.000 0.861 110 D CB -0.048 40.828 40.800 0.127 0.000 0.912 110 D HN 0.090 nan 8.370 nan 0.000 0.521 111 A N 2.705 125.575 122.820 0.083 0.000 2.347 111 A HA 0.382 4.702 4.320 0.000 0.000 0.287 111 A C -2.139 175.351 177.584 -0.157 0.000 1.199 111 A CA -1.071 50.924 52.037 -0.070 0.000 0.851 111 A CB 0.254 19.146 19.000 -0.180 0.000 1.118 111 A HN -0.095 nan 8.150 nan 0.000 0.525 112 P HA 0.003 nan 4.420 nan 0.000 0.271 112 P C 0.237 177.434 177.300 -0.172 0.000 1.216 112 P CA -0.060 62.976 63.100 -0.106 0.000 0.776 112 P CB 0.494 32.154 31.700 -0.067 0.000 0.881 113 Y N 3.653 123.802 120.300 -0.251 0.000 2.207 113 Y HA -0.259 4.291 4.550 0.000 0.000 0.287 113 Y C 2.452 178.220 175.900 -0.219 0.000 1.156 113 Y CA 2.182 60.108 58.100 -0.289 0.000 1.182 113 Y CB -1.076 37.257 38.460 -0.212 0.000 0.979 113 Y HN 0.493 nan 8.280 nan 0.000 0.521 114 A N 0.171 122.867 122.820 -0.206 0.000 1.903 114 A HA -0.272 4.048 4.320 0.000 0.000 0.219 114 A C 2.023 179.434 177.584 -0.287 0.000 1.191 114 A CA 2.319 54.215 52.037 -0.234 0.000 0.638 114 A CB -0.931 18.005 19.000 -0.106 0.000 0.823 114 A HN 0.531 nan 8.150 nan 0.000 0.451 115 D N -0.685 119.564 120.400 -0.251 0.000 2.178 115 D HA -0.054 4.587 4.640 0.000 0.000 0.202 115 D C 2.048 178.158 176.300 -0.318 0.000 0.974 115 D CA 1.270 55.134 54.000 -0.226 0.000 0.841 115 D CB -0.322 40.363 40.800 -0.191 0.000 0.953 115 D HN 0.247 nan 8.370 nan 0.000 0.478 116 V N 0.541 120.162 119.914 -0.489 0.000 2.379 116 V HA -0.174 3.946 4.120 0.000 0.000 0.245 116 V C 2.572 178.369 176.094 -0.495 0.000 1.044 116 V CA 1.624 63.589 62.300 -0.558 0.000 1.036 116 V CB -0.391 30.929 31.823 -0.838 0.000 0.664 116 V HN 0.185 nan 8.190 nan 0.000 0.453 117 S N -0.143 115.096 115.700 -0.767 0.000 2.368 117 S HA -0.287 4.183 4.470 0.000 0.000 0.225 117 S C 2.145 176.597 174.600 -0.247 0.000 1.030 117 S CA 2.193 60.008 58.200 -0.642 0.000 0.999 117 S CB -0.295 62.404 63.200 -0.834 0.000 0.844 117 S HN 0.614 nan 8.310 nan 0.000 0.459 118 K N 0.053 120.344 120.400 -0.181 0.000 2.147 118 K HA -0.038 4.282 4.320 0.000 0.000 0.205 118 K C 2.038 178.691 176.600 0.088 0.000 1.049 118 K CA 1.411 57.695 56.287 -0.006 0.000 0.936 118 K CB -0.749 31.770 32.500 0.032 0.000 0.722 118 K HN 0.448 nan 8.250 nan 0.000 0.446 119 G N 0.786 109.591 108.800 0.008 0.000 2.430 119 G HA2 -0.125 3.835 3.960 0.000 0.000 0.216 119 G HA3 -0.125 3.835 3.960 0.000 0.000 0.216 119 G C 1.426 176.373 174.900 0.078 0.000 1.146 119 G CA 0.477 45.600 45.100 0.039 0.000 0.793 119 G HN 0.247 nan 8.290 nan 0.000 0.537 120 I N -0.470 120.130 120.570 0.050 0.000 2.500 120 I HA -0.054 4.117 4.170 0.000 0.000 0.252 120 I C 2.341 178.570 176.117 0.186 0.000 1.142 120 I CA 0.785 62.145 61.300 0.100 0.000 1.451 120 I CB -0.310 37.730 38.000 0.067 0.000 1.093 120 I HN 0.280 nan 8.210 nan 0.000 0.430 121 H N 1.292 120.382 119.070 0.034 0.000 2.267 121 H HA -0.170 4.386 4.556 0.000 0.000 0.297 121 H C 2.428 177.837 175.328 0.136 0.000 1.080 121 H CA 1.904 57.980 56.048 0.045 0.000 1.278 121 H CB 0.192 29.915 29.762 -0.066 0.000 1.365 121 H HN 0.162 nan 8.280 nan 0.000 0.489 122 I N -0.119 120.581 120.570 0.218 0.000 2.286 122 I HA -0.206 3.964 4.170 0.000 0.000 0.245 122 I C 2.249 178.496 176.117 0.216 0.000 1.104 122 I CA 1.163 62.533 61.300 0.116 0.000 1.397 122 I CB -0.013 37.991 38.000 0.007 0.000 1.072 122 I HN 0.262 nan 8.210 nan 0.000 0.417 123 S N 0.044 115.873 115.700 0.216 0.000 2.458 123 S HA 0.166 4.636 4.470 0.000 0.000 0.223 123 S C 1.715 176.444 174.600 0.216 0.000 1.019 123 S CA 0.829 59.164 58.200 0.225 0.000 0.937 123 S CB 0.309 63.598 63.200 0.148 0.000 0.788 123 S HN 0.505 nan 8.310 nan 0.000 0.511 124 A N -0.018 122.923 122.820 0.201 0.000 2.042 124 A HA 0.354 4.674 4.320 0.000 0.000 0.204 124 A C 1.675 179.371 177.584 0.187 0.000 1.712 124 A CA 0.010 52.135 52.037 0.146 0.000 0.890 124 A CB -1.076 18.005 19.000 0.134 0.000 1.176 124 A HN 0.341 nan 8.150 nan 0.000 0.573 125 Y N 2.387 122.754 120.300 0.113 0.000 2.128 125 Y HA -0.274 4.276 4.550 0.000 0.000 0.284 125 Y C 2.833 178.823 175.900 0.150 0.000 1.154 125 Y CA 2.644 60.802 58.100 0.097 0.000 1.149 125 Y CB -0.171 38.310 38.460 0.035 0.000 0.976 125 Y HN 0.409 nan 8.280 nan 0.000 0.505 126 S N -1.011 114.934 115.700 0.408 0.000 2.465 126 S HA -0.301 4.169 4.470 0.000 0.000 0.241 126 S C 1.843 176.576 174.600 0.222 0.000 1.000 126 S CA 1.237 59.641 58.200 0.341 0.000 0.964 126 S CB -1.218 62.208 63.200 0.377 0.000 0.763 126 S HN 0.665 nan 8.310 nan 0.000 0.512 127 Y N 2.183 122.438 120.300 -0.074 0.000 2.200 127 Y HA 0.146 4.696 4.550 0.000 0.000 0.290 127 Y C 2.606 178.402 175.900 -0.174 0.000 1.137 127 Y CA 0.792 58.710 58.100 -0.303 0.000 1.163 127 Y CB -0.888 37.275 38.460 -0.494 0.000 0.988 127 Y HN 0.351 nan 8.280 nan 0.000 0.518 128 A N -0.540 122.187 122.820 -0.156 0.000 1.873 128 A HA -0.158 4.162 4.320 0.000 0.000 0.215 128 A C 2.397 179.814 177.584 -0.277 0.000 1.186 128 A CA 2.019 53.904 52.037 -0.253 0.000 0.616 128 A CB -1.234 17.563 19.000 -0.338 0.000 0.823 128 A HN 0.536 nan 8.150 nan 0.000 0.442 129 S N -0.729 114.794 115.700 -0.296 0.000 2.428 129 S HA -0.063 4.407 4.470 0.000 0.000 0.230 129 S C 1.969 176.530 174.600 -0.063 0.000 1.014 129 S CA 1.387 59.503 58.200 -0.140 0.000 0.957 129 S CB -0.497 62.708 63.200 0.009 0.000 0.784 129 S HN 0.475 nan 8.310 nan 0.000 0.499 130 M N 1.560 121.120 119.600 -0.067 0.000 2.132 130 M HA 0.017 4.497 4.480 0.000 0.000 0.263 130 M C 2.737 178.950 176.300 -0.144 0.000 1.065 130 M CA 1.522 56.783 55.300 -0.065 0.000 1.122 130 M CB -0.660 31.928 32.600 -0.020 0.000 1.365 130 M HN 0.544 nan 8.290 nan 0.000 0.411 131 A N 0.381 123.056 122.820 -0.242 0.000 1.908 131 A HA -0.234 4.086 4.320 0.000 0.000 0.218 131 A C 2.107 179.579 177.584 -0.186 0.000 1.181 131 A CA 2.074 53.959 52.037 -0.253 0.000 0.627 131 A CB -0.739 18.084 19.000 -0.295 0.000 0.818 131 A HN 0.467 nan 8.150 nan 0.000 0.445 132 K N -0.348 119.969 120.400 -0.139 0.000 2.063 132 K HA -0.154 4.166 4.320 0.000 0.000 0.208 132 K C 2.095 178.650 176.600 -0.076 0.000 1.048 132 K CA 1.424 57.659 56.287 -0.087 0.000 0.928 132 K CB -0.327 32.141 32.500 -0.054 0.000 0.713 132 K HN 0.389 nan 8.250 nan 0.000 0.442 133 A N 0.558 123.337 122.820 -0.068 0.000 1.929 133 A HA -0.025 4.295 4.320 0.000 0.000 0.216 133 A C 1.891 179.434 177.584 -0.069 0.000 1.176 133 A CA 1.095 53.106 52.037 -0.044 0.000 0.628 133 A CB -0.159 18.830 19.000 -0.020 0.000 0.816 133 A HN 0.330 nan 8.150 nan 0.000 0.444 134 L N -0.883 120.274 121.223 -0.111 0.000 2.638 134 L HA 0.146 4.486 4.340 0.000 0.000 0.232 134 L C 1.839 178.587 176.870 -0.203 0.000 1.099 134 L CA -0.321 54.444 54.840 -0.125 0.000 0.883 134 L CB 0.013 42.009 42.059 -0.105 0.000 1.136 134 L HN 0.161 nan 8.230 nan 0.000 0.492 135 L N 1.260 122.293 121.223 -0.318 0.000 2.012 135 L HA -0.103 4.237 4.340 0.000 0.000 0.210 135 L C -0.188 176.314 176.870 -0.614 0.000 1.073 135 L CA 2.286 56.745 54.840 -0.635 0.000 0.748 135 L CB -2.013 39.451 42.059 -0.992 0.000 0.891 135 L HN 0.146 nan 8.230 nan 0.000 0.431 136 P HA -0.080 nan 4.420 nan 0.000 0.229 136 P C 0.877 178.180 177.300 0.005 0.000 1.150 136 P CA 1.147 64.249 63.100 0.003 0.000 0.765 136 P CB -0.107 31.621 31.700 0.048 0.000 0.783 137 I N -6.802 113.734 120.570 -0.056 0.000 3.083 137 I HA 0.411 4.581 4.170 0.000 0.000 0.336 137 I C -0.292 175.801 176.117 -0.039 0.000 1.497 137 I CA -0.358 60.928 61.300 -0.025 0.000 0.936 137 I CB -0.047 37.942 38.000 -0.019 0.000 1.671 137 I HN -0.296 nan 8.210 nan 0.000 0.535 138 M N 1.204 120.771 119.600 -0.054 0.000 2.535 138 M HA 0.440 4.920 4.480 0.000 0.000 0.314 138 M C -0.574 175.728 176.300 0.004 0.000 1.153 138 M CA -0.356 54.917 55.300 -0.045 0.000 0.924 138 M CB 2.338 34.881 32.600 -0.095 0.000 1.710 138 M HN 0.218 nan 8.290 nan 0.000 0.451 139 N N 1.977 120.682 118.700 0.008 0.000 2.503 139 N HA 0.295 5.035 4.740 0.000 0.000 0.267 139 N C -2.562 172.967 175.510 0.032 0.000 1.214 139 N CA -1.171 51.893 53.050 0.023 0.000 0.959 139 N CB 0.495 38.989 38.487 0.010 0.000 1.142 139 N HN 0.273 nan 8.380 nan 0.000 0.455 140 P HA -0.005 nan 4.420 nan 0.000 0.264 140 P C 0.606 177.914 177.300 0.013 0.000 1.183 140 P CA 0.929 64.050 63.100 0.035 0.000 0.763 140 P CB 0.412 32.127 31.700 0.025 0.000 0.807 141 G N 1.724 110.530 108.800 0.010 0.000 2.175 141 G HA2 -0.147 3.813 3.960 0.000 0.000 0.244 141 G HA3 -0.147 3.813 3.960 0.000 0.000 0.244 141 G C 0.623 175.520 174.900 -0.005 0.000 0.982 141 G CA -0.237 44.859 45.100 -0.007 0.000 0.641 141 G HN 0.882 nan 8.290 nan 0.000 0.527 142 G N -0.616 108.187 108.800 0.004 0.000 2.616 142 G HA2 0.587 4.547 3.960 0.000 0.000 0.268 142 G HA3 0.587 4.547 3.960 0.000 0.000 0.268 142 G C 0.058 174.960 174.900 0.004 0.000 1.213 142 G CA 0.786 45.886 45.100 0.000 0.000 0.926 142 G HN 1.381 nan 8.290 nan 0.000 0.523 143 S N -0.956 114.747 115.700 0.005 0.000 2.614 143 S HA 0.557 5.027 4.470 0.000 0.000 0.275 143 S C -0.832 173.780 174.600 0.020 0.000 1.161 143 S CA -0.731 57.481 58.200 0.019 0.000 0.969 143 S CB 0.636 63.853 63.200 0.029 0.000 1.059 143 S HN 0.439 nan 8.310 nan 0.000 0.482 144 I N 4.482 125.071 120.570 0.030 0.000 2.433 144 I HA 0.661 4.831 4.170 0.000 0.000 0.292 144 I C -0.573 175.623 176.117 0.131 0.000 1.001 144 I CA -0.957 60.367 61.300 0.040 0.000 1.119 144 I CB 1.905 39.883 38.000 -0.035 0.000 1.289 144 I HN 0.458 nan 8.210 nan 0.000 0.438 145 V N 5.181 125.199 119.914 0.173 0.000 2.733 145 V HA 0.940 5.060 4.120 0.000 0.000 0.306 145 V C -0.655 175.601 176.094 0.271 0.000 1.084 145 V CA 0.016 62.435 62.300 0.198 0.000 0.905 145 V CB 1.822 33.712 31.823 0.113 0.000 1.010 145 V HN 0.816 nan 8.190 nan 0.000 0.424 146 G N 5.799 114.725 108.800 0.209 0.000 2.569 146 G HA2 0.670 4.630 3.960 0.000 0.000 0.300 146 G HA3 0.670 4.630 3.960 0.000 0.000 0.300 146 G C -1.009 173.924 174.900 0.054 0.000 1.269 146 G CA -1.085 44.121 45.100 0.177 0.000 0.959 146 G HN 0.659 nan 8.290 nan 0.000 0.478 147 M N 1.446 121.113 119.600 0.112 0.000 2.264 147 M HA 0.424 4.904 4.480 0.000 0.000 0.352 147 M C -0.967 175.372 176.300 0.066 0.000 1.173 147 M CA -0.820 54.532 55.300 0.086 0.000 1.075 147 M CB 1.256 33.931 32.600 0.125 0.000 1.621 147 M HN 0.575 nan 8.290 nan 0.000 0.457 148 D N 1.569 121.995 120.400 0.042 0.000 2.490 148 D HA 0.604 5.244 4.640 0.000 0.000 0.232 148 D C -1.997 174.397 176.300 0.156 0.000 1.053 148 D CA -0.329 53.706 54.000 0.059 0.000 0.914 148 D CB 1.966 42.728 40.800 -0.063 0.000 1.431 148 D HN 0.439 nan 8.370 nan 0.000 0.483 149 F N 1.442 121.413 119.950 0.035 0.000 2.539 149 F HA 0.238 4.765 4.527 0.000 0.000 0.318 149 F C -0.508 175.325 175.800 0.055 0.000 1.135 149 F CA -1.009 56.990 58.000 -0.001 0.000 0.915 149 F CB 1.524 40.475 39.000 -0.083 0.000 1.176 149 F HN 0.145 nan 8.300 nan 0.000 0.440 150 D N 8.088 128.263 120.400 -0.375 0.000 2.383 150 D HA 0.057 4.697 4.640 0.000 0.000 0.275 150 D C -1.826 174.423 176.300 -0.085 0.000 1.344 150 D CA -1.393 52.506 54.000 -0.169 0.000 0.984 150 D CB 0.832 41.550 40.800 -0.137 0.000 1.104 150 D HN 0.258 nan 8.370 nan 0.000 0.524 151 P HA 0.095 nan 4.420 nan 0.000 0.266 151 P C 0.778 178.121 177.300 0.071 0.000 1.381 151 P CA -0.177 63.001 63.100 0.130 0.000 0.940 151 P CB 0.405 32.217 31.700 0.187 0.000 1.435 152 S N 0.264 115.986 115.700 0.037 0.000 2.387 152 S HA -0.110 4.360 4.470 0.000 0.000 0.230 152 S C 1.036 175.638 174.600 0.004 0.000 1.035 152 S CA 1.148 59.361 58.200 0.022 0.000 1.014 152 S CB -0.270 62.935 63.200 0.007 0.000 0.836 152 S HN 0.351 nan 8.310 nan 0.000 0.466 153 R N -0.352 120.146 120.500 -0.004 0.000 2.744 153 R HA 0.664 5.004 4.340 0.000 0.000 0.279 153 R C -0.586 175.708 176.300 -0.011 0.000 0.977 153 R CA -0.533 55.554 56.100 -0.021 0.000 0.906 153 R CB 1.699 31.974 30.300 -0.041 0.000 1.197 153 R HN 0.191 nan 8.270 nan 0.000 0.463 154 A N 3.078 125.873 122.820 -0.041 0.000 2.327 154 A HA 0.658 4.978 4.320 0.000 0.000 0.255 154 A C 0.162 177.731 177.584 -0.025 0.000 1.099 154 A CA -0.171 51.832 52.037 -0.057 0.000 0.801 154 A CB 0.421 19.334 19.000 -0.145 0.000 1.062 154 A HN 0.836 nan 8.150 nan 0.000 0.496 155 M N -1.482 118.109 119.600 -0.016 0.000 2.790 155 M HA 0.576 5.056 4.480 0.000 0.000 0.272 155 M C -3.109 173.199 176.300 0.014 0.000 1.168 155 M CA -1.650 53.663 55.300 0.023 0.000 0.829 155 M CB 1.023 33.683 32.600 0.101 0.000 1.675 155 M HN 0.301 nan 8.290 nan 0.000 0.505 156 P HA 0.523 nan 4.420 nan 0.000 0.272 156 P C 0.356 177.697 177.300 0.068 0.000 1.223 156 P CA 0.959 64.072 63.100 0.022 0.000 0.784 156 P CB 1.104 32.816 31.700 0.021 0.000 0.923 157 A N 1.036 123.895 122.820 0.065 0.000 1.699 157 A HA -0.371 3.949 4.320 0.000 0.000 0.227 157 A C 1.724 179.401 177.584 0.156 0.000 0.493 157 A CA 1.620 53.713 52.037 0.093 0.000 1.113 157 A CB -2.811 16.235 19.000 0.077 0.000 1.450 157 A HN 0.521 nan 8.150 nan 0.000 0.714 158 Y N 1.561 121.872 120.300 0.018 0.000 2.224 158 Y HA -0.082 4.468 4.550 0.000 0.000 0.289 158 Y C 1.587 177.527 175.900 0.067 0.000 1.146 158 Y CA 2.130 60.247 58.100 0.027 0.000 1.182 158 Y CB -0.252 38.246 38.460 0.062 0.000 0.983 158 Y HN 0.762 nan 8.280 nan 0.000 0.524 159 N N -1.724 117.053 118.700 0.128 0.000 1.211 159 N HA -0.390 4.350 4.740 0.000 0.000 0.135 159 N C 0.894 176.432 175.510 0.047 0.000 0.603 159 N CA 2.128 55.231 53.050 0.088 0.000 0.964 159 N CB -1.784 36.809 38.487 0.177 0.000 1.307 159 N HN 0.490 nan 8.380 nan 0.000 0.501 160 W N 0.207 121.587 121.300 0.133 0.000 2.421 160 W HA 0.046 4.706 4.660 -0.000 0.000 0.270 160 W C 2.578 179.028 176.519 -0.114 0.000 1.233 160 W CA 0.837 58.196 57.345 0.022 0.000 1.226 160 W CB -0.286 29.110 29.460 -0.106 0.000 1.121 160 W HN 0.393 nan 8.180 nan 0.000 0.579 161 M N 0.332 119.850 119.600 -0.136 0.000 2.159 161 M HA -0.154 4.326 4.480 0.000 0.000 0.263 161 M C 1.957 177.995 176.300 -0.438 0.000 1.063 161 M CA 2.017 57.043 55.300 -0.458 0.000 1.110 161 M CB -0.991 30.981 32.600 -1.047 0.000 1.374 161 M HN -0.166 nan 8.290 nan 0.000 0.411 162 T N -0.876 113.468 114.554 -0.349 0.000 2.759 162 T HA -0.112 4.238 4.350 0.000 0.000 0.269 162 T C 1.849 176.624 174.700 0.125 0.000 1.042 162 T CA 1.647 63.823 62.100 0.127 0.000 1.140 162 T CB -0.709 68.316 68.868 0.261 0.000 0.864 162 T HN 0.260 nan 8.240 nan 0.000 0.455 163 V N 1.640 121.627 119.914 0.122 0.000 2.379 163 V HA -0.067 4.053 4.120 0.000 0.000 0.245 163 V C 2.983 179.188 176.094 0.186 0.000 1.044 163 V CA 1.358 63.776 62.300 0.196 0.000 1.036 163 V CB -1.293 30.744 31.823 0.358 0.000 0.664 163 V HN 0.540 nan 8.190 nan 0.000 0.453 164 A N -0.007 122.906 122.820 0.154 0.000 1.892 164 A HA -0.237 4.083 4.320 0.000 0.000 0.218 164 A C 2.294 179.941 177.584 0.106 0.000 1.188 164 A CA 1.860 53.966 52.037 0.115 0.000 0.631 164 A CB -0.451 18.588 19.000 0.066 0.000 0.822 164 A HN 0.395 nan 8.150 nan 0.000 0.447 165 K N 0.242 120.711 120.400 0.114 0.000 2.026 165 K HA -0.053 4.267 4.320 0.000 0.000 0.208 165 K C 2.298 178.963 176.600 0.108 0.000 1.048 165 K CA 1.476 57.847 56.287 0.140 0.000 0.929 165 K CB -0.913 31.744 32.500 0.262 0.000 0.713 165 K HN 0.461 nan 8.250 nan 0.000 0.439 166 S N 1.233 117.005 115.700 0.121 0.000 2.387 166 S HA -0.183 4.287 4.470 0.000 0.000 0.230 166 S C 2.070 176.725 174.600 0.092 0.000 1.035 166 S CA 1.390 59.651 58.200 0.101 0.000 1.014 166 S CB -0.249 63.016 63.200 0.108 0.000 0.836 166 S HN 0.468 nan 8.310 nan 0.000 0.466 167 A N 1.291 124.173 122.820 0.102 0.000 1.898 167 A HA 0.050 4.370 4.320 0.000 0.000 0.216 167 A C 2.092 179.716 177.584 0.068 0.000 1.181 167 A CA 0.974 53.069 52.037 0.098 0.000 0.620 167 A CB -0.732 18.338 19.000 0.116 0.000 0.819 167 A HN 0.449 nan 8.150 nan 0.000 0.442 168 L N -0.358 120.889 121.223 0.039 0.000 2.012 168 L HA -0.252 4.088 4.340 0.000 0.000 0.210 168 L C 2.578 179.407 176.870 -0.069 0.000 1.073 168 L CA 2.242 57.056 54.840 -0.043 0.000 0.748 168 L CB -0.499 41.512 42.059 -0.080 0.000 0.891 168 L HN 0.541 nan 8.230 nan 0.000 0.431 169 E N -1.094 119.090 120.200 -0.027 0.000 2.118 169 E HA -0.243 4.107 4.350 0.000 0.000 0.195 169 E C 2.239 178.854 176.600 0.025 0.000 0.992 169 E CA 1.500 57.884 56.400 -0.026 0.000 0.804 169 E CB -0.052 29.649 29.700 0.002 0.000 0.741 169 E HN 0.367 nan 8.360 nan 0.000 0.458 170 S N -0.050 115.694 115.700 0.074 0.000 2.371 170 S HA -0.098 4.372 4.470 0.000 0.000 0.224 170 S C 2.104 176.846 174.600 0.237 0.000 1.029 170 S CA 0.625 58.916 58.200 0.153 0.000 0.978 170 S CB -0.025 63.270 63.200 0.158 0.000 0.833 170 S HN 0.060 nan 8.310 nan 0.000 0.466 171 V N 2.918 122.924 119.914 0.153 0.000 2.392 171 V HA -0.170 3.950 4.120 0.000 0.000 0.249 171 V C 2.445 178.659 176.094 0.201 0.000 1.059 171 V CA 2.081 64.480 62.300 0.166 0.000 1.051 171 V CB -1.086 30.791 31.823 0.090 0.000 0.658 171 V HN 0.578 nan 8.190 nan 0.000 0.455 172 N N 0.697 119.450 118.700 0.088 0.000 2.104 172 N HA -0.206 4.534 4.740 0.000 0.000 0.190 172 N C 1.944 177.522 175.510 0.113 0.000 1.024 172 N CA 1.756 54.859 53.050 0.089 0.000 0.853 172 N CB -0.239 38.202 38.487 -0.077 0.000 1.008 172 N HN 0.432 nan 8.380 nan 0.000 0.424 173 R N -1.325 119.221 120.500 0.077 0.000 2.096 173 R HA -0.080 4.260 4.340 0.000 0.000 0.235 173 R C 1.929 178.176 176.300 -0.088 0.000 1.127 173 R CA 1.450 57.531 56.100 -0.031 0.000 0.968 173 R CB -0.400 29.835 30.300 -0.109 0.000 0.861 173 R HN 0.293 nan 8.270 nan 0.000 0.440 174 F N -0.269 119.704 119.950 0.037 0.000 2.187 174 F HA -0.108 4.419 4.527 -0.000 0.000 0.295 174 F C 2.346 178.167 175.800 0.036 0.000 1.091 174 F CA 0.735 58.754 58.000 0.033 0.000 1.308 174 F CB -0.404 38.612 39.000 0.026 0.000 1.030 174 F HN -0.247 nan 8.300 nan 0.000 0.487 175 V N 0.156 120.210 119.914 0.234 0.000 2.380 175 V HA -0.360 3.760 4.120 0.000 0.000 0.251 175 V C 2.543 178.693 176.094 0.094 0.000 1.063 175 V CA 1.859 64.240 62.300 0.135 0.000 1.055 175 V CB -1.328 30.583 31.823 0.145 0.000 0.657 175 V HN 0.374 nan 8.190 nan 0.000 0.455 176 A N -0.163 122.708 122.820 0.085 0.000 1.969 176 A HA -0.196 4.124 4.320 0.000 0.000 0.218 176 A C 2.363 179.968 177.584 0.036 0.000 1.169 176 A CA 1.578 53.645 52.037 0.049 0.000 0.635 176 A CB -0.416 18.599 19.000 0.025 0.000 0.810 176 A HN 0.554 nan 8.150 nan 0.000 0.445 177 R N -0.391 120.124 120.500 0.025 0.000 2.075 177 R HA -0.088 4.252 4.340 0.000 0.000 0.232 177 R C 1.995 178.340 176.300 0.075 0.000 1.126 177 R CA 1.301 57.416 56.100 0.025 0.000 0.963 177 R CB -0.289 30.015 30.300 0.006 0.000 0.858 177 R HN 0.461 nan 8.270 nan 0.000 0.435 178 E N 1.123 121.387 120.200 0.107 0.000 2.017 178 E HA -0.140 4.210 4.350 0.000 0.000 0.193 178 E C 2.095 178.821 176.600 0.211 0.000 0.997 178 E CA 1.503 57.992 56.400 0.148 0.000 0.804 178 E CB -0.502 29.275 29.700 0.128 0.000 0.757 178 E HN 0.318 nan 8.360 nan 0.000 0.448 179 A N 1.197 124.097 122.820 0.134 0.000 2.024 179 A HA -0.107 4.213 4.320 0.000 0.000 0.220 179 A C 2.412 180.101 177.584 0.174 0.000 1.164 179 A CA 1.883 53.996 52.037 0.126 0.000 0.643 179 A CB -1.028 17.987 19.000 0.026 0.000 0.806 179 A HN 0.332 nan 8.150 nan 0.000 0.451 180 G N -0.362 108.510 108.800 0.121 0.000 2.422 180 G HA2 -0.178 3.782 3.960 0.000 0.000 0.218 180 G HA3 -0.178 3.782 3.960 0.000 0.000 0.218 180 G C 1.545 176.493 174.900 0.080 0.000 1.140 180 G CA 0.882 46.031 45.100 0.081 0.000 0.775 180 G HN 0.602 nan 8.290 nan 0.000 0.545 181 K N -0.651 119.803 120.400 0.091 0.000 2.280 181 K HA -0.070 4.250 4.320 0.000 0.000 0.202 181 K C 1.022 177.532 176.600 -0.150 0.000 1.047 181 K CA 0.859 57.118 56.287 -0.046 0.000 0.942 181 K CB -0.125 32.303 32.500 -0.120 0.000 0.739 181 K HN 0.520 nan 8.250 nan 0.000 0.457 182 Y N -0.663 119.633 120.300 -0.006 0.000 2.531 182 Y HA 0.252 4.802 4.550 0.000 0.000 0.249 182 Y C 1.116 177.010 175.900 -0.010 0.000 1.168 182 Y CA -0.228 57.867 58.100 -0.008 0.000 1.226 182 Y CB 0.824 39.279 38.460 -0.009 0.000 1.177 182 Y HN 0.108 nan 8.280 nan 0.000 0.527 183 G N 0.781 109.655 108.800 0.123 0.000 2.176 183 G HA2 -0.236 3.724 3.960 0.000 0.000 0.252 183 G HA3 -0.236 3.724 3.960 0.000 0.000 0.252 183 G C -0.458 174.480 174.900 0.063 0.000 1.024 183 G CA 0.314 45.455 45.100 0.068 0.000 0.755 183 G HN 0.158 nan 8.290 nan 0.000 0.507 184 V N 0.433 120.395 119.914 0.080 0.000 2.495 184 V HA 0.569 4.689 4.120 0.000 0.000 0.298 184 V C 0.798 176.913 176.094 0.035 0.000 1.031 184 V CA -1.027 61.298 62.300 0.042 0.000 0.871 184 V CB 1.648 33.481 31.823 0.016 0.000 0.988 184 V HN 0.433 nan 8.190 nan 0.000 0.432 185 R N 1.913 122.428 120.500 0.026 0.000 2.528 185 R HA 0.657 4.997 4.340 0.000 0.000 0.271 185 R C -0.224 176.100 176.300 0.039 0.000 1.056 185 R CA -0.326 55.792 56.100 0.031 0.000 1.117 185 R CB 1.304 31.621 30.300 0.028 0.000 1.085 185 R HN 0.640 nan 8.270 nan 0.000 0.530 186 S N 1.203 116.936 115.700 0.056 0.000 2.647 186 S HA 0.441 4.911 4.470 0.000 0.000 0.300 186 S C -1.253 173.403 174.600 0.092 0.000 1.129 186 S CA -0.786 57.473 58.200 0.098 0.000 1.029 186 S CB 0.509 63.783 63.200 0.123 0.000 1.007 186 S HN 0.593 nan 8.310 nan 0.000 0.484 187 N N 2.470 121.231 118.700 0.101 0.000 2.732 187 N HA 0.581 5.321 4.740 0.000 0.000 0.259 187 N C -2.023 173.492 175.510 0.009 0.000 1.402 187 N CA -0.611 52.463 53.050 0.039 0.000 0.829 187 N CB 1.520 40.023 38.487 0.027 0.000 1.495 187 N HN 0.411 nan 8.380 nan 0.000 0.511 188 L N 0.835 122.020 121.223 -0.064 0.000 2.381 188 L HA 0.542 4.882 4.340 0.000 0.000 0.268 188 L C -0.903 175.894 176.870 -0.121 0.000 0.997 188 L CA -0.820 53.951 54.840 -0.116 0.000 0.818 188 L CB 2.040 43.987 42.059 -0.187 0.000 1.310 188 L HN 0.286 nan 8.230 nan 0.000 0.416 189 V N 3.008 122.869 119.914 -0.088 0.000 2.357 189 V HA 0.675 4.795 4.120 0.000 0.000 0.284 189 V C 0.165 176.187 176.094 -0.120 0.000 1.018 189 V CA -0.810 61.436 62.300 -0.091 0.000 0.841 189 V CB 1.409 33.232 31.823 0.000 0.000 0.991 189 V HN 0.854 nan 8.190 nan 0.000 0.437 190 A N 4.709 127.371 122.820 -0.263 0.000 2.391 190 A HA 0.781 5.101 4.320 0.000 0.000 0.316 190 A C 0.534 178.078 177.584 -0.067 0.000 1.381 190 A CA -0.072 51.822 52.037 -0.239 0.000 0.998 190 A CB 0.104 18.752 19.000 -0.586 0.000 1.147 190 A HN 1.144 nan 8.150 nan 0.000 0.545 191 A N 2.528 125.371 122.820 0.039 0.000 2.302 191 A HA 0.717 5.037 4.320 0.000 0.000 0.285 191 A C 0.924 178.508 177.584 0.001 0.000 1.105 191 A CA 0.136 52.230 52.037 0.095 0.000 0.816 191 A CB 0.327 19.425 19.000 0.164 0.000 1.067 191 A HN 1.342 nan 8.150 nan 0.000 0.489 192 G N 0.395 109.016 108.800 -0.297 0.000 2.611 192 G HA2 0.499 4.459 3.960 0.000 0.000 0.273 192 G HA3 0.499 4.459 3.960 0.000 0.000 0.273 192 G C -2.472 172.167 174.900 -0.435 0.000 1.305 192 G CA -1.099 43.438 45.100 -0.937 0.000 1.010 192 G HN 0.606 nan 8.290 nan 0.000 0.509 193 P HA 0.297 nan 4.420 nan 0.000 0.281 193 P C -0.786 176.568 177.300 0.090 0.000 1.252 193 P CA -0.079 62.864 63.100 -0.262 0.000 0.778 193 P CB 1.425 32.881 31.700 -0.407 0.000 0.895 194 I N 3.651 124.243 120.570 0.037 0.000 2.509 194 I HA 0.297 4.467 4.170 0.000 0.000 0.293 194 I C 1.068 177.179 176.117 -0.009 0.000 1.020 194 I CA -1.171 60.157 61.300 0.046 0.000 1.088 194 I CB 1.746 39.767 38.000 0.036 0.000 1.267 194 I HN 0.265 nan 8.210 nan 0.000 0.430 195 R N 3.234 123.727 120.500 -0.012 0.000 2.459 195 R HA 0.251 4.591 4.340 0.000 0.000 0.301 195 R C 0.155 176.453 176.300 -0.004 0.000 1.286 195 R CA -0.026 56.066 56.100 -0.013 0.000 1.046 195 R CB -0.065 30.228 30.300 -0.011 0.000 1.071 195 R HN 0.560 nan 8.270 nan 0.000 0.512 206 A N -0.600 122.225 122.820 0.009 0.000 1.948 206 A HA 0.098 4.418 4.320 0.000 0.000 0.220 206 A C 2.504 180.094 177.584 0.010 0.000 1.177 206 A CA 2.521 54.564 52.037 0.010 0.000 0.636 206 A CB -0.854 18.151 19.000 0.008 0.000 0.815 206 A HN 1.811 nan 8.150 nan 0.000 0.449 207 L N -0.585 120.644 121.223 0.010 0.000 2.274 207 L HA -0.276 4.064 4.340 0.000 0.000 0.248 207 L C 1.448 178.326 176.870 0.013 0.000 1.118 207 L CA 2.646 57.493 54.840 0.012 0.000 0.837 207 L CB -0.946 41.120 42.059 0.012 0.000 0.973 207 L HN 0.358 nan 8.230 nan 0.000 0.435 208 G N -0.029 108.779 108.800 0.014 0.000 4.477 208 G HA2 0.303 4.263 3.960 0.000 0.000 0.319 208 G HA3 0.303 4.263 3.960 0.000 0.000 0.319 208 G C -0.107 174.802 174.900 0.015 0.000 1.391 208 G CA -0.454 44.655 45.100 0.015 0.000 1.261 208 G HN 0.475 nan 8.290 nan 0.000 0.556 209 E N 0.290 120.498 120.200 0.013 0.000 2.533 209 E HA -0.045 4.305 4.350 0.000 0.000 0.269 209 E C 1.017 177.625 176.600 0.013 0.000 1.234 209 E CA 1.084 57.492 56.400 0.013 0.000 1.086 209 E CB 0.571 30.278 29.700 0.011 0.000 1.016 209 E HN 0.589 nan 8.360 nan 0.000 0.479 210 E N -0.657 119.551 120.200 0.013 0.000 4.027 210 E HA -0.377 3.973 4.350 0.000 0.000 0.194 210 E C 1.248 177.857 176.600 0.014 0.000 1.213 210 E CA 2.331 58.739 56.400 0.013 0.000 2.285 210 E CB -1.637 28.070 29.700 0.012 0.000 1.825 210 E HN 0.549 nan 8.360 nan 0.000 0.363 211 A N 0.273 123.102 122.820 0.014 0.000 1.845 211 A HA 0.097 4.417 4.320 0.000 0.000 0.215 211 A C 2.409 180.003 177.584 0.017 0.000 1.195 211 A CA 2.907 54.953 52.037 0.015 0.000 0.616 211 A CB -1.346 17.663 19.000 0.015 0.000 0.832 211 A HN 0.734 nan 8.150 nan 0.000 0.443 212 G N -0.636 108.175 108.800 0.017 0.000 2.422 212 G HA2 0.018 3.978 3.960 0.000 0.000 0.218 212 G HA3 0.018 3.978 3.960 0.000 0.000 0.218 212 G C 1.715 176.625 174.900 0.017 0.000 1.146 212 G CA 1.495 46.606 45.100 0.018 0.000 0.769 212 G HN 0.830 nan 8.290 nan 0.000 0.547 213 A N 0.589 123.419 122.820 0.016 0.000 1.917 213 A HA -0.181 4.139 4.320 0.000 0.000 0.219 213 A C 2.331 179.926 177.584 0.019 0.000 1.182 213 A CA 2.102 54.148 52.037 0.016 0.000 0.633 213 A CB -0.476 18.533 19.000 0.014 0.000 0.819 213 A HN 0.475 nan 8.150 nan 0.000 0.448 214 Q N -0.689 119.123 119.800 0.019 0.000 2.084 214 Q HA -0.062 4.278 4.340 0.000 0.000 0.202 214 Q C 1.904 177.920 176.000 0.027 0.000 0.978 214 Q CA 1.400 57.216 55.803 0.021 0.000 0.844 214 Q CB -0.334 28.415 28.738 0.019 0.000 0.898 214 Q HN 0.736 nan 8.270 nan 0.000 0.426 215 I N 1.637 122.223 120.570 0.026 0.000 2.761 215 I HA -0.327 3.843 4.170 0.000 0.000 0.266 215 I C 2.545 178.685 176.117 0.038 0.000 1.239 215 I CA 0.953 62.272 61.300 0.032 0.000 1.451 215 I CB -0.469 37.548 38.000 0.028 0.000 1.096 215 I HN 0.380 nan 8.210 nan 0.000 0.465 216 Q N 1.386 121.206 119.800 0.034 0.000 2.344 216 Q HA -0.286 4.054 4.340 0.000 0.000 0.212 216 Q C 2.189 178.226 176.000 0.061 0.000 0.991 216 Q CA 1.655 57.483 55.803 0.042 0.000 0.897 216 Q CB -0.364 28.395 28.738 0.036 0.000 0.915 216 Q HN 0.515 nan 8.270 nan 0.000 0.438 217 L N 0.673 121.932 121.223 0.059 0.000 2.302 217 L HA -0.235 4.105 4.340 0.000 0.000 0.218 217 L C 1.861 178.795 176.870 0.106 0.000 1.100 217 L CA 1.610 56.492 54.840 0.069 0.000 0.774 217 L CB -0.455 41.636 42.059 0.054 0.000 0.896 217 L HN 0.397 nan 8.230 nan 0.000 0.439 218 L N -0.771 120.526 121.223 0.124 0.000 1.994 218 L HA -0.254 4.086 4.340 0.000 0.000 0.208 218 L C 2.593 179.603 176.870 0.233 0.000 1.071 218 L CA 1.945 56.907 54.840 0.203 0.000 0.745 218 L CB -0.654 41.491 42.059 0.142 0.000 0.892 218 L HN 0.441 nan 8.230 nan 0.000 0.431 219 E N 0.316 120.610 120.200 0.156 0.000 2.097 219 E HA -0.283 4.067 4.350 0.000 0.000 0.196 219 E C 1.883 178.605 176.600 0.204 0.000 1.000 219 E CA 1.827 58.331 56.400 0.174 0.000 0.804 219 E CB 0.037 29.803 29.700 0.110 0.000 0.740 219 E HN 0.562 nan 8.360 nan 0.000 0.454 220 E N -0.611 119.681 120.200 0.153 0.000 2.051 220 E HA -0.065 4.285 4.350 0.000 0.000 0.189 220 E C 2.122 178.805 176.600 0.138 0.000 0.979 220 E CA 0.744 57.221 56.400 0.128 0.000 0.803 220 E CB -0.192 29.559 29.700 0.084 0.000 0.761 220 E HN 0.410 nan 8.360 nan 0.000 0.451 221 G N 0.661 109.545 108.800 0.140 0.000 2.443 221 G HA2 -0.210 3.750 3.960 0.000 0.000 0.219 221 G HA3 -0.210 3.750 3.960 0.000 0.000 0.219 221 G C 1.118 176.074 174.900 0.093 0.000 1.131 221 G CA -0.004 45.152 45.100 0.093 0.000 0.775 221 G HN 0.242 nan 8.290 nan 0.000 0.547 222 W N 1.037 122.345 121.300 0.013 0.000 2.452 222 W HA -0.022 4.638 4.660 0.000 0.000 0.313 222 W C 2.065 178.622 176.519 0.063 0.000 1.176 222 W CA 1.455 58.789 57.345 -0.019 0.000 1.350 222 W CB -0.331 29.082 29.460 -0.078 0.000 1.148 222 W HN 0.306 nan 8.180 nan 0.000 0.498 223 D N 0.046 120.696 120.400 0.417 0.000 2.190 223 D HA -0.236 4.404 4.640 0.000 0.000 0.200 223 D C 2.110 178.512 176.300 0.169 0.000 0.992 223 D CA 1.788 55.983 54.000 0.325 0.000 0.854 223 D CB -0.134 40.823 40.800 0.262 0.000 0.936 223 D HN 0.228 nan 8.370 nan 0.000 0.462 224 Q N -0.506 119.358 119.800 0.107 0.000 1.965 224 Q HA -0.096 4.244 4.340 0.000 0.000 0.200 224 Q C 2.502 178.495 176.000 -0.012 0.000 0.981 224 Q CA 1.128 56.954 55.803 0.039 0.000 0.834 224 Q CB -0.062 28.689 28.738 0.021 0.000 0.900 224 Q HN 0.190 nan 8.270 nan 0.000 0.426 225 R N 0.640 121.094 120.500 -0.077 0.000 2.091 225 R HA -0.029 4.311 4.340 0.000 0.000 0.238 225 R C 0.659 176.881 176.300 -0.130 0.000 1.136 225 R CA 0.729 56.736 56.100 -0.155 0.000 0.959 225 R CB -0.433 29.687 30.300 -0.299 0.000 0.856 225 R HN 0.152 nan 8.270 nan 0.000 0.437 226 A N 1.966 124.731 122.820 -0.092 0.000 2.540 226 A HA 0.053 4.373 4.320 0.000 0.000 0.264 226 A C -1.738 175.868 177.584 0.037 0.000 1.080 226 A CA -0.836 51.207 52.037 0.010 0.000 0.776 226 A CB 0.024 19.145 19.000 0.202 0.000 1.011 226 A HN 0.107 nan 8.150 nan 0.000 0.514 227 P HA -0.097 nan 4.420 nan 0.000 0.226 227 P C 0.762 178.089 177.300 0.045 0.000 1.153 227 P CA 1.022 64.130 63.100 0.013 0.000 0.777 227 P CB -0.049 31.645 31.700 -0.011 0.000 0.794 228 I N -6.015 114.605 120.570 0.083 0.000 3.974 228 I HA 0.517 4.687 4.170 0.000 0.000 0.334 228 I C 0.664 176.855 176.117 0.123 0.000 1.437 228 I CA -0.395 60.960 61.300 0.092 0.000 1.113 228 I CB -0.313 37.745 38.000 0.096 0.000 1.063 228 I HN -0.096 nan 8.210 nan 0.000 0.400 229 G N 1.250 110.144 108.800 0.156 0.000 2.795 229 G HA2 -0.245 3.715 3.960 0.000 0.000 0.664 229 G HA3 -0.245 3.715 3.960 0.000 0.000 0.664 229 G C -1.325 173.781 174.900 0.344 0.000 1.381 229 G CA -0.185 45.033 45.100 0.197 0.000 0.853 229 G HN 0.513 nan 8.290 nan 0.000 0.545 230 W N 1.432 122.805 121.300 0.121 0.000 3.274 230 W HA 0.574 5.234 4.660 0.000 0.000 0.327 230 W C -1.419 175.149 176.519 0.081 0.000 1.172 230 W CA -0.826 56.604 57.345 0.142 0.000 1.217 230 W CB 2.130 31.764 29.460 0.290 0.000 1.376 230 W HN 0.743 nan 8.180 nan 0.000 0.507 231 N N 5.070 123.253 118.700 -0.862 0.000 2.518 231 N HA 0.249 4.989 4.740 0.000 0.000 0.254 231 N C 0.717 175.838 175.510 -0.649 0.000 0.979 231 N CA -0.189 52.529 53.050 -0.554 0.000 0.930 231 N CB 1.074 39.335 38.487 -0.376 0.000 1.152 231 N HN 0.466 nan 8.380 nan 0.000 0.505 232 M N 1.740 121.190 119.600 -0.251 0.000 2.549 232 M HA -0.062 4.418 4.480 0.000 0.000 0.260 232 M C 0.878 177.114 176.300 -0.107 0.000 1.076 232 M CA 1.134 56.395 55.300 -0.064 0.000 1.090 232 M CB 0.064 32.700 32.600 0.060 0.000 1.418 232 M HN 0.425 nan 8.290 nan 0.000 0.486 233 K N -0.453 119.860 120.400 -0.144 0.000 2.393 233 K HA 0.007 4.327 4.320 0.000 0.000 0.193 233 K C -0.050 176.458 176.600 -0.153 0.000 1.026 233 K CA 0.160 56.380 56.287 -0.112 0.000 1.064 233 K CB 0.340 32.796 32.500 -0.074 0.000 0.833 233 K HN 0.026 nan 8.250 nan 0.000 0.521 234 D N -0.145 120.112 120.400 -0.239 0.000 2.414 234 D HA 0.245 4.885 4.640 0.000 0.000 0.232 234 D C -0.130 175.983 176.300 -0.312 0.000 1.070 234 D CA -0.339 53.510 54.000 -0.253 0.000 0.839 234 D CB 1.633 42.285 40.800 -0.246 0.000 1.079 234 D HN 0.066 nan 8.370 nan 0.000 0.521 235 A N 2.738 125.341 122.820 -0.362 0.000 2.275 235 A HA 0.066 4.386 4.320 0.000 0.000 0.212 235 A C 1.735 179.196 177.584 -0.205 0.000 1.201 235 A CA 0.379 52.209 52.037 -0.345 0.000 0.843 235 A CB -0.077 18.541 19.000 -0.636 0.000 0.873 235 A HN 0.570 nan 8.150 nan 0.000 0.492 236 T N 1.255 115.716 114.554 -0.155 0.000 2.777 236 T HA -0.068 4.282 4.350 0.000 0.000 0.266 236 T C -0.363 174.326 174.700 -0.019 0.000 1.040 236 T CA 1.592 63.671 62.100 -0.035 0.000 1.141 236 T CB -1.243 67.621 68.868 -0.007 0.000 0.868 236 T HN 0.345 nan 8.240 nan 0.000 0.444 237 P HA -0.049 nan 4.420 nan 0.000 0.217 237 P C 1.545 178.883 177.300 0.064 0.000 1.148 237 P CA 0.633 63.731 63.100 -0.004 0.000 0.828 237 P CB -0.214 31.450 31.700 -0.061 0.000 0.783 238 V N -0.218 119.735 119.914 0.066 0.000 2.407 238 V HA -0.143 3.977 4.120 0.000 0.000 0.245 238 V C 2.478 178.623 176.094 0.086 0.000 1.041 238 V CA 1.866 64.234 62.300 0.114 0.000 1.040 238 V CB -1.711 30.195 31.823 0.139 0.000 0.671 238 V HN 0.080 nan 8.190 nan 0.000 0.455 239 A N 0.114 122.975 122.820 0.069 0.000 1.917 239 A HA -0.296 4.024 4.320 0.000 0.000 0.219 239 A C 2.283 179.909 177.584 0.070 0.000 1.182 239 A CA 2.290 54.376 52.037 0.082 0.000 0.633 239 A CB -0.481 18.580 19.000 0.102 0.000 0.819 239 A HN 0.550 nan 8.150 nan 0.000 0.448 240 K N -1.208 119.228 120.400 0.060 0.000 2.097 240 K HA -0.072 4.248 4.320 0.000 0.000 0.205 240 K C 2.073 178.712 176.600 0.063 0.000 1.050 240 K CA 1.605 57.925 56.287 0.054 0.000 0.938 240 K CB -0.313 32.212 32.500 0.043 0.000 0.718 240 K HN 0.492 nan 8.250 nan 0.000 0.442 241 T N 0.999 115.597 114.554 0.074 0.000 2.777 241 T HA -0.094 4.256 4.350 0.000 0.000 0.266 241 T C 1.997 176.742 174.700 0.075 0.000 1.040 241 T CA 1.020 63.168 62.100 0.080 0.000 1.141 241 T CB -0.121 68.803 68.868 0.094 0.000 0.868 241 T HN -0.061 nan 8.240 nan 0.000 0.444 242 V N 1.032 120.991 119.914 0.074 0.000 2.295 242 V HA -0.218 3.902 4.120 0.000 0.000 0.246 242 V C 2.833 178.970 176.094 0.071 0.000 1.049 242 V CA 1.434 63.778 62.300 0.072 0.000 1.024 242 V CB -0.832 31.037 31.823 0.076 0.000 0.648 242 V HN 0.595 nan 8.190 nan 0.000 0.447 243 C N 0.287 119.628 119.300 0.068 0.000 2.413 243 C HA -0.111 4.349 4.460 0.000 0.000 0.277 243 C C 3.089 178.131 174.990 0.087 0.000 1.265 243 C CA 0.714 59.773 59.018 0.069 0.000 1.752 243 C CB -1.443 26.332 27.740 0.059 0.000 1.998 243 C HN 0.642 nan 8.230 nan 0.000 0.489 244 A N 0.088 122.962 122.820 0.089 0.000 1.933 244 A HA -0.098 4.222 4.320 0.000 0.000 0.218 244 A C 2.033 179.689 177.584 0.119 0.000 1.175 244 A CA 1.400 53.505 52.037 0.114 0.000 0.628 244 A CB -0.468 18.591 19.000 0.098 0.000 0.814 244 A HN 0.478 nan 8.150 nan 0.000 0.444 245 L N -0.772 120.506 121.223 0.091 0.000 2.217 245 L HA 0.015 4.355 4.340 0.000 0.000 0.211 245 L C 2.309 179.222 176.870 0.071 0.000 1.107 245 L CA 1.267 56.154 54.840 0.078 0.000 0.783 245 L CB -1.173 40.925 42.059 0.066 0.000 0.919 245 L HN 0.388 nan 8.230 nan 0.000 0.442 246 L N -0.918 120.348 121.223 0.072 0.000 2.313 246 L HA -0.052 4.288 4.340 0.000 0.000 0.214 246 L C 1.844 178.752 176.870 0.063 0.000 1.119 246 L CA 0.103 54.979 54.840 0.060 0.000 0.809 246 L CB -0.226 41.866 42.059 0.056 0.000 0.933 246 L HN 0.288 nan 8.230 nan 0.000 0.449 247 S N -1.279 114.479 115.700 0.096 0.000 2.625 247 S HA 0.009 4.479 4.470 0.000 0.000 0.258 247 S C 0.693 175.325 174.600 0.053 0.000 1.256 247 S CA -0.382 57.889 58.200 0.119 0.000 0.983 247 S CB 0.453 63.804 63.200 0.250 0.000 1.032 247 S HN 0.131 nan 8.310 nan 0.000 0.572 248 D N -0.934 119.445 120.400 -0.035 0.000 2.349 248 D HA 0.116 4.756 4.640 0.000 0.000 0.214 248 D C 0.079 176.151 176.300 -0.379 0.000 1.063 248 D CA 0.234 54.102 54.000 -0.221 0.000 0.847 248 D CB -0.060 40.544 40.800 -0.327 0.000 0.933 248 D HN 0.641 nan 8.370 nan 0.000 0.513 249 W N 0.697 122.009 121.300 0.020 0.000 3.405 249 W HA 0.245 4.905 4.660 0.000 0.000 0.300 249 W C 0.636 177.168 176.519 0.023 0.000 1.286 249 W CA 0.012 57.369 57.345 0.020 0.000 1.762 249 W CB 0.212 29.685 29.460 0.021 0.000 1.087 249 W HN -0.158 nan 8.180 nan 0.000 0.703 250 L N 1.909 123.207 121.223 0.125 0.000 2.804 250 L HA 0.210 4.550 4.340 0.000 0.000 0.294 250 L C -1.515 175.376 176.870 0.035 0.000 1.355 250 L CA -0.911 53.985 54.840 0.092 0.000 0.749 250 L CB 0.969 43.088 42.059 0.101 0.000 1.103 250 L HN -0.262 nan 8.230 nan 0.000 0.542 251 P HA 0.020 nan 4.420 nan 0.000 0.245 251 P C 0.840 178.134 177.300 -0.010 0.000 1.212 251 P CA 0.549 63.631 63.100 -0.029 0.000 0.774 251 P CB 0.604 32.258 31.700 -0.078 0.000 0.999 252 A N -0.991 121.833 122.820 0.007 0.000 2.603 252 A HA 0.278 4.598 4.320 0.000 0.000 0.277 252 A C 0.647 178.242 177.584 0.018 0.000 1.158 252 A CA 0.069 52.112 52.037 0.010 0.000 0.962 252 A CB -0.090 18.916 19.000 0.011 0.000 1.189 252 A HN 0.198 nan 8.150 nan 0.000 0.552 253 T N -0.646 113.923 114.554 0.025 0.000 2.792 253 T HA 0.621 4.971 4.350 0.000 0.000 0.280 253 T C -0.635 174.080 174.700 0.025 0.000 0.990 253 T CA 0.197 62.314 62.100 0.028 0.000 0.960 253 T CB 1.395 70.287 68.868 0.039 0.000 0.939 253 T HN 0.331 nan 8.240 nan 0.000 0.439 254 T N 1.961 116.527 114.554 0.020 0.000 2.827 254 T HA 0.535 4.885 4.350 0.000 0.000 0.328 254 T C 0.823 175.530 174.700 0.011 0.000 1.598 254 T CA 0.675 62.787 62.100 0.021 0.000 1.043 254 T CB 0.571 69.452 68.868 0.021 0.000 1.447 254 T HN 1.806 nan 8.240 nan 0.000 0.491 255 G N 2.295 111.104 108.800 0.014 0.000 2.186 255 G HA2 -0.183 3.777 3.960 0.000 0.000 0.266 255 G HA3 -0.183 3.777 3.960 0.000 0.000 0.266 255 G C -0.005 174.891 174.900 -0.007 0.000 0.982 255 G CA 0.884 45.983 45.100 -0.001 0.000 0.670 255 G HN 0.844 nan 8.290 nan 0.000 0.533 256 D N -0.681 119.717 120.400 -0.004 0.000 2.506 256 D HA 0.714 5.354 4.640 0.000 0.000 0.254 256 D C 0.284 176.556 176.300 -0.048 0.000 1.089 256 D CA -0.598 53.396 54.000 -0.009 0.000 1.050 256 D CB 1.171 41.978 40.800 0.012 0.000 1.221 256 D HN 0.133 nan 8.370 nan 0.000 0.589 257 I N 1.927 122.454 120.570 -0.071 0.000 2.439 257 I HA 0.284 4.454 4.170 0.000 0.000 0.285 257 I C -0.593 175.378 176.117 -0.244 0.000 1.021 257 I CA -0.716 60.447 61.300 -0.227 0.000 1.091 257 I CB 1.708 39.483 38.000 -0.375 0.000 1.242 257 I HN 0.148 nan 8.210 nan 0.000 0.439 258 I N 6.379 126.825 120.570 -0.206 0.000 2.365 258 I HA 0.205 4.375 4.170 0.000 0.000 0.291 258 I C -0.616 175.358 176.117 -0.238 0.000 1.004 258 I CA -0.129 61.116 61.300 -0.092 0.000 1.311 258 I CB 0.466 38.469 38.000 0.005 0.000 1.401 258 I HN 0.267 nan 8.210 nan 0.000 0.491 259 Y N 4.940 125.222 120.300 -0.031 0.000 2.367 259 Y HA 0.559 5.109 4.550 0.000 0.000 0.342 259 Y C 0.553 176.479 175.900 0.043 0.000 0.979 259 Y CA -0.851 57.202 58.100 -0.079 0.000 1.161 259 Y CB 1.194 39.478 38.460 -0.293 0.000 1.155 259 Y HN 0.605 nan 8.280 nan 0.000 0.503 260 A N 2.981 125.897 122.820 0.160 0.000 3.079 260 A HA 0.300 4.620 4.320 0.000 0.000 0.315 260 A C 0.012 177.763 177.584 0.280 0.000 1.334 260 A CA -0.464 51.718 52.037 0.241 0.000 1.048 260 A CB -0.598 18.535 19.000 0.221 0.000 1.156 260 A HN 0.749 nan 8.150 nan 0.000 0.523 261 D N -0.295 120.242 120.400 0.227 0.000 2.599 261 D HA 0.236 4.876 4.640 0.000 0.000 0.249 261 D C 0.927 177.286 176.300 0.099 0.000 1.313 261 D CA 0.386 54.370 54.000 -0.027 0.000 0.815 261 D CB -0.369 40.517 40.800 0.145 0.000 1.077 261 D HN 0.893 nan 8.370 nan 0.000 0.492 262 G N 0.191 109.247 108.800 0.426 0.000 2.168 262 G HA2 -0.171 3.789 3.960 0.000 0.000 0.263 262 G HA3 -0.171 3.789 3.960 0.000 0.000 0.263 262 G C 1.257 176.287 174.900 0.216 0.000 0.977 262 G CA 0.623 46.004 45.100 0.468 0.000 0.659 262 G HN 1.469 nan 8.290 nan 0.000 0.533 263 G N -1.124 107.770 108.800 0.156 0.000 2.157 263 G HA2 0.095 4.055 3.960 0.000 0.000 0.248 263 G HA3 0.095 4.055 3.960 0.000 0.000 0.248 263 G C 1.710 176.540 174.900 -0.116 0.000 0.979 263 G CA 1.294 46.414 45.100 0.034 0.000 0.650 263 G HN 2.064 nan 8.290 nan 0.000 0.529 264 A N 0.813 123.528 122.820 -0.175 0.000 1.873 264 A HA -0.058 4.262 4.320 0.000 0.000 0.218 264 A C 1.870 179.177 177.584 -0.461 0.000 1.193 264 A CA 2.514 54.257 52.037 -0.490 0.000 0.629 264 A CB -1.005 17.291 19.000 -1.173 0.000 0.826 264 A HN 1.789 nan 8.150 nan 0.000 0.447 265 H N -0.797 117.993 119.070 -0.467 0.000 2.541 265 H HA -0.036 4.520 4.556 0.000 0.000 0.289 265 H C 1.495 176.604 175.328 -0.364 0.000 1.054 265 H CA 1.746 57.533 56.048 -0.436 0.000 1.250 265 H CB -0.553 28.933 29.762 -0.459 0.000 1.369 265 H HN 0.470 nan 8.280 nan 0.000 0.578 266 T N -2.829 111.283 114.554 -0.738 0.000 3.086 266 T HA 0.114 4.464 4.350 0.000 0.000 0.250 266 T C 0.405 174.897 174.700 -0.347 0.000 1.074 266 T CA -0.517 61.224 62.100 -0.599 0.000 0.988 266 T CB 0.231 68.774 68.868 -0.542 0.000 0.988 266 T HN 0.240 nan 8.240 nan 0.000 0.530 267 Q N 0.787 120.399 119.800 -0.312 0.000 2.321 267 Q HA 0.441 4.781 4.340 0.000 0.000 0.270 267 Q C 0.204 176.072 176.000 -0.220 0.000 1.032 267 Q CA -0.645 55.021 55.803 -0.230 0.000 0.784 267 Q CB 2.447 31.063 28.738 -0.203 0.000 1.264 267 Q HN 0.152 nan 8.270 nan 0.000 0.448 268 L N 2.908 124.029 121.223 -0.171 0.000 2.007 268 L HA 0.124 4.464 4.340 0.000 0.000 0.205 268 L C 0.393 177.181 176.870 -0.138 0.000 1.073 268 L CA 1.794 56.544 54.840 -0.150 0.000 0.744 268 L CB 0.028 42.017 42.059 -0.116 0.000 0.898 268 L HN 0.524 nan 8.230 nan 0.000 0.435 269 L N 0.000 121.155 121.223 -0.114 0.000 2.949 269 L HA 0.000 4.340 4.340 0.000 0.000 0.249 269 L CA 0.000 54.784 54.840 -0.094 0.000 0.813 269 L CB 0.000 42.017 42.059 -0.070 0.000 0.961 269 L HN 0.000 nan 8.230 nan 0.000 0.502