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 2b35_1_A 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 XXXXXXXXXX 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 0.000 174.725 174.700 0.042 0.000 1.109 2 T CA 0.000 62.120 62.100 0.034 0.000 1.349 2 T CB 0.000 68.893 68.868 0.042 0.000 0.612 3 G N 0.318 109.145 108.800 0.044 0.000 2.552 3 G HA2 0.613 4.568 3.960 -0.009 0.000 0.324 3 G HA3 0.613 4.568 3.960 -0.009 0.000 0.324 3 G C 0.744 175.689 174.900 0.076 0.000 1.217 3 G CA -1.161 43.969 45.100 0.051 0.000 0.989 3 G HN 0.913 nan 8.290 nan 0.000 0.490 4 L N -0.948 120.327 121.223 0.088 0.000 2.127 4 L HA -0.000 4.334 4.340 -0.009 0.000 0.211 4 L C 1.034 177.969 176.870 0.110 0.000 1.089 4 L CA 1.105 56.026 54.840 0.134 0.000 0.757 4 L CB 0.020 42.154 42.059 0.125 0.000 0.899 4 L HN 0.211 nan 8.230 nan 0.000 0.434 5 L N -0.347 120.916 121.223 0.066 0.000 3.209 5 L HA 0.287 4.621 4.340 -0.009 0.000 0.279 5 L C -0.287 176.599 176.870 0.026 0.000 1.301 5 L CA -0.256 54.609 54.840 0.042 0.000 1.004 5 L CB -0.095 41.984 42.059 0.035 0.000 1.402 5 L HN -0.052 nan 8.230 nan 0.000 0.577 6 D N 0.730 121.148 120.400 0.030 0.000 2.417 6 D HA 0.316 4.951 4.640 -0.009 0.000 0.250 6 D C 1.339 177.645 176.300 0.010 0.000 1.166 6 D CA 1.292 55.304 54.000 0.020 0.000 0.881 6 D CB 1.339 42.154 40.800 0.026 0.000 1.164 6 D HN 0.492 nan 8.370 nan 0.000 0.467 7 G N 3.112 111.915 108.800 0.006 0.000 2.189 7 G HA2 -0.331 3.623 3.960 -0.009 0.000 0.267 7 G HA3 -0.331 3.623 3.960 -0.009 0.000 0.267 7 G C 0.411 175.310 174.900 -0.003 0.000 0.975 7 G CA 0.340 45.440 45.100 0.001 0.000 0.644 7 G HN 0.503 nan 8.290 nan 0.000 0.537 8 K N 0.679 121.078 120.400 -0.001 0.000 2.234 8 K HA 0.457 4.772 4.320 -0.009 0.000 0.282 8 K C 0.582 177.180 176.600 -0.004 0.000 1.039 8 K CA -0.453 55.832 56.287 -0.004 0.000 0.928 8 K CB 0.696 33.195 32.500 -0.002 0.000 1.039 8 K HN 0.240 nan 8.250 nan 0.000 0.470 9 R N 3.336 123.832 120.500 -0.006 0.000 2.229 9 R HA 0.393 4.728 4.340 -0.009 0.000 0.328 9 R C -0.358 175.938 176.300 -0.008 0.000 1.009 9 R CA -0.333 55.763 56.100 -0.007 0.000 0.864 9 R CB 0.554 30.849 30.300 -0.009 0.000 1.085 9 R HN 0.455 nan 8.270 nan 0.000 0.453 10 I N 4.005 124.571 120.570 -0.006 0.000 2.447 10 I HA 0.213 4.377 4.170 -0.009 0.000 0.287 10 I C -0.566 175.548 176.117 -0.004 0.000 1.023 10 I CA -0.864 60.434 61.300 -0.003 0.000 1.083 10 I CB 2.104 40.106 38.000 0.003 0.000 1.245 10 I HN 0.395 nan 8.210 nan 0.000 0.434 11 L N 7.866 129.086 121.223 -0.005 0.000 2.313 11 L HA 0.452 4.787 4.340 -0.009 0.000 0.282 11 L C -0.833 176.041 176.870 0.007 0.000 1.092 11 L CA -0.170 54.668 54.840 -0.004 0.000 0.831 11 L CB 0.785 42.838 42.059 -0.010 0.000 1.159 11 L HN 0.336 nan 8.230 nan 0.000 0.442 12 V N 4.601 124.519 119.914 0.006 0.000 2.378 12 V HA 0.448 4.563 4.120 -0.009 0.000 0.288 12 V C 0.045 176.147 176.094 0.013 0.000 1.016 12 V CA -0.468 61.842 62.300 0.016 0.000 0.840 12 V CB 1.574 33.404 31.823 0.012 0.000 0.994 12 V HN 0.896 nan 8.190 nan 0.000 0.431 13 S N 2.693 118.399 115.700 0.010 0.000 2.690 13 S HA 0.831 5.296 4.470 -0.009 0.000 0.291 13 S C 0.858 175.460 174.600 0.003 0.000 1.138 13 S CA 0.123 58.318 58.200 -0.008 0.000 1.013 13 S CB 1.694 64.859 63.200 -0.058 0.000 1.053 13 S HN 2.143 nan 8.310 nan 0.000 0.539 14 G N 0.095 108.901 108.800 0.010 0.000 2.144 14 G HA2 -0.182 3.773 3.960 -0.009 0.000 0.218 14 G HA3 -0.182 3.773 3.960 -0.009 0.000 0.218 14 G C -0.173 174.767 174.900 0.068 0.000 0.988 14 G CA -0.208 44.909 45.100 0.027 0.000 0.659 14 G HN 0.776 nan 8.290 nan 0.000 0.522 15 I N 0.747 121.363 120.570 0.077 0.000 2.379 15 I HA 0.378 4.543 4.170 -0.009 0.000 0.290 15 I C 1.385 177.550 176.117 0.081 0.000 1.063 15 I CA -0.377 60.984 61.300 0.101 0.000 1.351 15 I CB 1.040 39.115 38.000 0.125 0.000 1.410 15 I HN 0.151 nan 8.210 nan 0.000 0.505 16 I N 4.729 125.342 120.570 0.071 0.000 3.812 16 I HA 0.100 4.264 4.170 -0.009 0.000 0.292 16 I C 0.951 177.076 176.117 0.013 0.000 1.206 16 I CA 0.847 62.177 61.300 0.050 0.000 1.370 16 I CB 0.595 38.635 38.000 0.067 0.000 1.328 16 I HN 0.648 nan 8.210 nan 0.000 0.453 17 T N -2.356 112.196 114.554 -0.004 0.000 2.858 17 T HA 0.256 4.600 4.350 -0.009 0.000 0.285 17 T C 0.539 175.127 174.700 -0.186 0.000 1.052 17 T CA 0.050 62.102 62.100 -0.080 0.000 1.009 17 T CB 0.927 69.753 68.868 -0.070 0.000 1.241 17 T HN 0.280 nan 8.240 nan 0.000 0.542 18 D N -0.148 120.015 120.400 -0.395 0.000 2.363 18 D HA -0.015 4.620 4.640 -0.009 0.000 0.220 18 D C 1.422 177.449 176.300 -0.454 0.000 0.994 18 D CA 0.244 53.708 54.000 -0.893 0.000 0.890 18 D CB -0.113 40.050 40.800 -1.061 0.000 0.906 18 D HN 0.339 nan 8.370 nan 0.000 0.530 19 S N -0.127 115.487 115.700 -0.143 0.000 2.501 19 S HA 0.029 4.494 4.470 -0.009 0.000 0.220 19 S C 0.674 175.361 174.600 0.145 0.000 0.997 19 S CA -0.321 57.909 58.200 0.050 0.000 0.919 19 S CB 0.123 63.335 63.200 0.019 0.000 0.778 19 S HN 0.227 nan 8.310 nan 0.000 0.523 20 S N 1.676 117.443 115.700 0.112 0.000 2.563 20 S HA 0.123 4.588 4.470 -0.009 0.000 0.284 20 S C 1.322 176.084 174.600 0.269 0.000 1.331 20 S CA -0.102 58.193 58.200 0.158 0.000 1.047 20 S CB 0.269 63.549 63.200 0.134 0.000 0.859 20 S HN 0.307 nan 8.310 nan 0.000 0.514 21 I N 1.477 122.175 120.570 0.213 0.000 2.493 21 I HA -0.193 3.971 4.170 -0.009 0.000 0.254 21 I C 2.376 178.628 176.117 0.225 0.000 1.160 21 I CA 1.186 62.622 61.300 0.227 0.000 1.445 21 I CB -0.488 37.600 38.000 0.147 0.000 1.086 21 I HN 0.780 nan 8.210 nan 0.000 0.433 22 A N 0.221 123.148 122.820 0.180 0.000 2.119 22 A HA -0.171 4.143 4.320 -0.009 0.000 0.217 22 A C 2.094 179.754 177.584 0.128 0.000 1.153 22 A CA 0.720 52.837 52.037 0.134 0.000 0.692 22 A CB -0.665 18.398 19.000 0.104 0.000 0.799 22 A HN 0.456 nan 8.150 nan 0.000 0.458 23 F N 0.255 120.217 119.950 0.019 0.000 2.163 23 F HA -0.099 4.422 4.527 -0.010 0.000 0.297 23 F C 2.149 177.876 175.800 -0.121 0.000 1.094 23 F CA 2.091 60.039 58.000 -0.085 0.000 1.290 23 F CB -0.293 38.598 39.000 -0.182 0.000 1.017 23 F HN 0.389 nan 8.300 nan 0.000 0.483 24 H N -0.294 118.825 119.070 0.081 0.000 2.395 24 H HA -0.006 4.544 4.556 -0.009 0.000 0.299 24 H C 2.282 177.577 175.328 -0.056 0.000 1.070 24 H CA 1.972 58.017 56.048 -0.005 0.000 1.356 24 H CB -0.211 29.605 29.762 0.091 0.000 1.401 24 H HN 0.257 nan 8.280 nan 0.000 0.524 25 I N 0.381 121.013 120.570 0.103 0.000 2.179 25 I HA -0.295 3.870 4.170 -0.009 0.000 0.242 25 I C 2.632 178.735 176.117 -0.022 0.000 1.088 25 I CA 1.054 62.384 61.300 0.051 0.000 1.357 25 I CB -0.315 37.726 38.000 0.069 0.000 1.051 25 I HN 0.330 nan 8.210 nan 0.000 0.409 26 A N 0.693 123.465 122.820 -0.081 0.000 1.858 26 A HA -0.262 4.052 4.320 -0.009 0.000 0.216 26 A C 2.446 179.909 177.584 -0.202 0.000 1.190 26 A CA 1.912 53.867 52.037 -0.137 0.000 0.617 26 A CB -0.738 18.160 19.000 -0.171 0.000 0.827 26 A HN 0.343 nan 8.150 nan 0.000 0.443 27 R N -0.473 119.813 120.500 -0.357 0.000 2.096 27 R HA -0.148 4.186 4.340 -0.009 0.000 0.240 27 R C 1.932 178.145 176.300 -0.145 0.000 1.139 27 R CA 2.161 58.057 56.100 -0.340 0.000 0.952 27 R CB -0.447 29.576 30.300 -0.461 0.000 0.854 27 R HN 0.325 nan 8.270 nan 0.000 0.436 28 V N 0.704 120.573 119.914 -0.075 0.000 2.453 28 V HA -0.127 3.988 4.120 -0.009 0.000 0.247 28 V C 2.450 178.535 176.094 -0.014 0.000 1.048 28 V CA 1.611 63.901 62.300 -0.018 0.000 1.049 28 V CB -0.485 31.351 31.823 0.022 0.000 0.672 28 V HN 0.540 nan 8.190 nan 0.000 0.457 29 A N -0.594 122.214 122.820 -0.020 0.000 1.908 29 A HA -0.293 4.022 4.320 -0.009 0.000 0.218 29 A C 2.183 179.756 177.584 -0.018 0.000 1.181 29 A CA 1.978 54.009 52.037 -0.009 0.000 0.627 29 A CB -0.442 18.552 19.000 -0.009 0.000 0.818 29 A HN 0.615 nan 8.150 nan 0.000 0.445 30 Q N -0.728 119.047 119.800 -0.042 0.000 2.123 30 Q HA -0.168 4.167 4.340 -0.009 0.000 0.199 30 Q C 1.950 177.935 176.000 -0.026 0.000 0.966 30 Q CA 1.388 57.167 55.803 -0.039 0.000 0.845 30 Q CB -0.173 28.528 28.738 -0.062 0.000 0.907 30 Q HN 0.771 nan 8.270 nan 0.000 0.439 31 E N 0.537 120.720 120.200 -0.028 0.000 2.118 31 E HA -0.189 4.156 4.350 -0.009 0.000 0.195 31 E C 1.493 178.094 176.600 0.001 0.000 0.992 31 E CA 0.778 57.171 56.400 -0.013 0.000 0.804 31 E CB 0.097 29.791 29.700 -0.010 0.000 0.741 31 E HN 0.238 nan 8.360 nan 0.000 0.458 32 Q N -0.567 119.238 119.800 0.007 0.000 2.282 32 Q HA 0.084 4.418 4.340 -0.009 0.000 0.205 32 Q C 0.729 176.741 176.000 0.020 0.000 0.915 32 Q CA 0.654 56.470 55.803 0.021 0.000 0.949 32 Q CB 0.869 29.628 28.738 0.034 0.000 1.035 32 Q HN 0.430 nan 8.270 nan 0.000 0.484 33 G N 0.279 109.085 108.800 0.009 0.000 2.149 33 G HA2 -0.236 3.718 3.960 -0.009 0.000 0.235 33 G HA3 -0.236 3.718 3.960 -0.009 0.000 0.235 33 G C 0.159 175.063 174.900 0.006 0.000 1.018 33 G CA 0.130 45.235 45.100 0.008 0.000 0.728 33 G HN 0.557 nan 8.290 nan 0.000 0.508 34 A N -0.449 122.372 122.820 0.001 0.000 2.310 34 A HA 0.773 5.087 4.320 -0.009 0.000 0.299 34 A C 0.375 177.954 177.584 -0.008 0.000 1.147 34 A CA -0.056 51.980 52.037 -0.001 0.000 0.818 34 A CB 0.855 19.856 19.000 0.001 0.000 1.096 34 A HN 0.537 nan 8.150 nan 0.000 0.495 35 Q N 2.108 121.904 119.800 -0.007 0.000 2.368 35 Q HA 0.518 4.852 4.340 -0.009 0.000 0.256 35 Q C -1.352 174.641 176.000 -0.012 0.000 0.980 35 Q CA -0.217 55.580 55.803 -0.010 0.000 0.887 35 Q CB 0.517 29.250 28.738 -0.008 0.000 1.221 35 Q HN 0.735 nan 8.270 nan 0.000 0.458 36 L N 3.309 124.523 121.223 -0.016 0.000 2.343 36 L HA 0.586 4.921 4.340 -0.009 0.000 0.275 36 L C -0.449 176.412 176.870 -0.014 0.000 1.056 36 L CA -0.973 53.857 54.840 -0.016 0.000 0.804 36 L CB 1.658 43.703 42.059 -0.024 0.000 1.203 36 L HN 0.325 nan 8.230 nan 0.000 0.440 37 V N 3.672 123.579 119.914 -0.012 0.000 2.555 37 V HA 0.524 4.639 4.120 -0.009 0.000 0.302 37 V C -0.154 175.935 176.094 -0.009 0.000 1.038 37 V CA -0.514 61.779 62.300 -0.012 0.000 0.887 37 V CB 2.089 33.904 31.823 -0.013 0.000 0.991 37 V HN 0.494 nan 8.190 nan 0.000 0.434 38 L N 3.760 124.979 121.223 -0.006 0.000 2.354 38 L HA 0.860 5.194 4.340 -0.009 0.000 0.269 38 L C 0.092 176.962 176.870 0.001 0.000 1.005 38 L CA -0.440 54.400 54.840 0.001 0.000 0.819 38 L CB 2.487 44.549 42.059 0.006 0.000 1.311 38 L HN 0.799 nan 8.230 nan 0.000 0.423 39 T N -1.393 113.165 114.554 0.007 0.000 2.916 39 T HA 0.921 5.265 4.350 -0.009 0.000 0.292 39 T C -0.275 174.443 174.700 0.029 0.000 1.055 39 T CA -0.659 61.447 62.100 0.010 0.000 1.009 39 T CB 2.255 71.126 68.868 0.006 0.000 1.118 39 T HN 0.831 nan 8.240 nan 0.000 0.497 40 G N -0.247 108.580 108.800 0.045 0.000 2.695 40 G HA2 0.547 4.502 3.960 -0.009 0.000 0.290 40 G HA3 0.547 4.502 3.960 -0.009 0.000 0.290 40 G C -0.639 174.349 174.900 0.147 0.000 1.410 40 G CA -0.752 44.396 45.100 0.080 0.000 0.844 40 G HN 0.627 nan 8.290 nan 0.000 0.478 41 F N -0.031 119.912 119.950 -0.012 0.000 2.289 41 F HA 0.317 4.839 4.527 -0.008 0.000 0.280 41 F C 1.316 177.112 175.800 -0.006 0.000 1.045 41 F CA 1.901 59.893 58.000 -0.013 0.000 1.236 41 F CB 0.355 39.328 39.000 -0.045 0.000 1.116 41 F HN 0.479 nan 8.300 nan 0.000 0.550 42 D N -0.870 119.205 120.400 -0.542 0.000 3.081 42 D HA 0.163 4.798 4.640 -0.009 0.000 0.243 42 D C 0.493 176.608 176.300 -0.308 0.000 1.388 42 D CA 0.144 53.734 54.000 -0.683 0.000 1.245 42 D CB 0.275 40.377 40.800 -1.164 0.000 1.319 42 D HN 0.061 nan 8.370 nan 0.000 0.377 43 R N 1.903 122.263 120.500 -0.233 0.000 4.559 43 R HA 0.187 4.522 4.340 -0.009 0.000 0.177 43 R C 1.122 177.375 176.300 -0.078 0.000 1.875 43 R CA -0.050 55.973 56.100 -0.128 0.000 1.509 43 R CB -0.212 30.034 30.300 -0.090 0.000 1.395 43 R HN 0.351 nan 8.270 nan 0.000 0.830 44 L N 0.430 121.607 121.223 -0.076 0.000 2.141 44 L HA -0.182 4.153 4.340 -0.009 0.000 0.209 44 L C 2.215 179.064 176.870 -0.034 0.000 1.094 44 L CA 1.577 56.390 54.840 -0.045 0.000 0.763 44 L CB -0.210 41.822 42.059 -0.045 0.000 0.908 44 L HN 0.390 nan 8.230 nan 0.000 0.437 45 R N -0.166 120.310 120.500 -0.039 0.000 2.081 45 R HA -0.177 4.157 4.340 -0.009 0.000 0.235 45 R C 2.230 178.514 176.300 -0.026 0.000 1.131 45 R CA 1.182 57.263 56.100 -0.031 0.000 0.960 45 R CB -0.447 29.833 30.300 -0.033 0.000 0.856 45 R HN 0.223 nan 8.270 nan 0.000 0.436 46 L N 1.112 122.317 121.223 -0.030 0.000 2.017 46 L HA -0.109 4.225 4.340 -0.009 0.000 0.208 46 L C 2.175 179.033 176.870 -0.018 0.000 1.073 46 L CA 1.464 56.287 54.840 -0.027 0.000 0.745 46 L CB -0.198 41.842 42.059 -0.032 0.000 0.894 46 L HN 0.258 nan 8.230 nan 0.000 0.432 47 I N -3.277 117.286 120.570 -0.011 0.000 3.111 47 I HA -0.130 4.034 4.170 -0.009 0.000 0.272 47 I C 2.111 178.237 176.117 0.015 0.000 1.268 47 I CA 0.779 62.083 61.300 0.007 0.000 1.467 47 I CB -0.354 37.658 38.000 0.020 0.000 1.087 47 I HN 0.312 nan 8.210 nan 0.000 0.467 48 Q N 1.457 121.259 119.800 0.002 0.000 2.046 48 Q HA -0.168 4.167 4.340 -0.009 0.000 0.200 48 Q C 2.335 178.341 176.000 0.010 0.000 0.975 48 Q CA 1.528 57.334 55.803 0.005 0.000 0.836 48 Q CB -0.377 28.359 28.738 -0.004 0.000 0.896 48 Q HN 0.608 nan 8.270 nan 0.000 0.428 49 R N 0.261 120.761 120.500 0.001 0.000 2.115 49 R HA -0.089 4.245 4.340 -0.009 0.000 0.230 49 R C 2.075 178.379 176.300 0.005 0.000 1.111 49 R CA 0.591 56.691 56.100 -0.000 0.000 0.976 49 R CB 0.061 30.353 30.300 -0.013 0.000 0.870 49 R HN 0.161 nan 8.270 nan 0.000 0.445 50 I N 1.054 121.626 120.570 0.004 0.000 2.163 50 I HA -0.206 3.958 4.170 -0.009 0.000 0.240 50 I C 2.352 178.537 176.117 0.114 0.000 1.081 50 I CA 1.920 63.219 61.300 -0.002 0.000 1.353 50 I CB -1.514 36.470 38.000 -0.028 0.000 1.054 50 I HN 0.277 nan 8.210 nan 0.000 0.407 51 T N -2.352 112.275 114.554 0.122 0.000 3.113 51 T HA -0.076 4.268 4.350 -0.009 0.000 0.263 51 T C 1.338 176.099 174.700 0.100 0.000 1.143 51 T CA 0.700 62.889 62.100 0.148 0.000 1.090 51 T CB -0.268 68.650 68.868 0.084 0.000 0.922 51 T HN 0.139 nan 8.240 nan 0.000 0.521 52 D N 1.792 122.237 120.400 0.075 0.000 2.224 52 D HA 0.015 4.649 4.640 -0.009 0.000 0.205 52 D C 2.084 178.427 176.300 0.072 0.000 0.965 52 D CA 0.606 54.637 54.000 0.052 0.000 0.852 52 D CB -0.151 40.667 40.800 0.030 0.000 0.947 52 D HN 0.445 nan 8.370 nan 0.000 0.494 53 R N 0.033 120.605 120.500 0.120 0.000 2.328 53 R HA 0.132 4.466 4.340 -0.009 0.000 0.200 53 R C 0.463 176.900 176.300 0.228 0.000 0.983 53 R CA -0.013 56.182 56.100 0.159 0.000 1.062 53 R CB 0.101 30.481 30.300 0.134 0.000 0.956 53 R HN 0.178 nan 8.270 nan 0.000 0.479 54 L N 0.800 122.104 121.223 0.135 0.000 2.399 54 L HA 0.169 4.503 4.340 -0.009 0.000 0.266 54 L C -1.195 175.657 176.870 -0.029 0.000 1.114 54 L CA -1.975 52.844 54.840 -0.035 0.000 0.804 54 L CB 0.861 42.857 42.059 -0.104 0.000 1.146 54 L HN -0.185 nan 8.230 nan 0.000 0.451 55 P HA -0.134 nan 4.420 nan 0.000 0.215 55 P C -0.404 176.881 177.300 -0.025 0.000 1.157 55 P CA 1.061 64.138 63.100 -0.037 0.000 0.874 55 P CB 0.236 31.905 31.700 -0.052 0.000 0.790 56 A N -1.337 121.463 122.820 -0.034 0.000 2.423 56 A HA 0.536 4.850 4.320 -0.009 0.000 0.304 56 A C -0.366 177.207 177.584 -0.019 0.000 1.104 56 A CA -0.819 51.205 52.037 -0.022 0.000 0.757 56 A CB 1.071 20.057 19.000 -0.023 0.000 1.313 56 A HN 0.009 nan 8.150 nan 0.000 0.423 57 K N 0.301 120.694 120.400 -0.012 0.000 2.219 57 K HA 0.661 4.975 4.320 -0.009 0.000 0.258 57 K C -0.327 176.266 176.600 -0.012 0.000 1.008 57 K CA 0.286 56.568 56.287 -0.009 0.000 0.928 57 K CB 0.886 33.383 32.500 -0.005 0.000 0.983 57 K HN 1.422 nan 8.250 nan 0.000 0.484 58 A N 2.333 125.147 122.820 -0.010 0.000 2.530 58 A HA 0.390 4.705 4.320 -0.009 0.000 0.297 58 A C -2.879 174.700 177.584 -0.008 0.000 1.059 58 A CA -1.357 50.673 52.037 -0.011 0.000 0.782 58 A CB 1.006 19.997 19.000 -0.016 0.000 1.301 58 A HN 0.605 nan 8.150 nan 0.000 0.394 59 P HA 0.272 nan 4.420 nan 0.000 0.266 59 P C -0.750 176.543 177.300 -0.011 0.000 1.195 59 P CA -0.144 62.949 63.100 -0.011 0.000 0.768 59 P CB 0.515 32.207 31.700 -0.013 0.000 0.838 60 L N 4.530 125.746 121.223 -0.012 0.000 2.342 60 L HA 0.421 4.755 4.340 -0.009 0.000 0.276 60 L C -0.930 175.928 176.870 -0.020 0.000 0.997 60 L CA -0.575 54.258 54.840 -0.010 0.000 0.838 60 L CB 0.605 42.661 42.059 -0.004 0.000 1.224 60 L HN 0.327 nan 8.230 nan 0.000 0.416 61 L N 2.949 124.158 121.223 -0.023 0.000 2.332 61 L HA 0.576 4.911 4.340 -0.009 0.000 0.269 61 L C 0.045 176.889 176.870 -0.043 0.000 1.016 61 L CA -0.824 53.991 54.840 -0.041 0.000 0.809 61 L CB 1.905 43.937 42.059 -0.045 0.000 1.280 61 L HN 0.546 nan 8.230 nan 0.000 0.447 62 E N 1.578 121.727 120.200 -0.085 0.000 2.191 62 E HA 0.496 4.840 4.350 -0.009 0.000 0.278 62 E C -1.656 174.886 176.600 -0.097 0.000 0.972 62 E CA -0.703 55.647 56.400 -0.084 0.000 0.804 62 E CB 1.857 31.469 29.700 -0.147 0.000 1.110 62 E HN 0.396 nan 8.360 nan 0.000 0.394 63 L N 5.103 126.373 121.223 0.078 0.000 2.666 63 L HA 0.281 4.615 4.340 -0.009 0.000 0.258 63 L C -1.701 175.322 176.870 0.254 0.000 0.991 63 L CA -0.507 54.432 54.840 0.166 0.000 0.916 63 L CB 1.446 43.545 42.059 0.066 0.000 1.199 63 L HN 0.416 nan 8.230 nan 0.000 0.439 64 D N 2.729 123.383 120.400 0.423 0.000 2.313 64 D HA 0.235 4.870 4.640 -0.009 0.000 0.239 64 D C 1.211 177.514 176.300 0.005 0.000 1.142 64 D CA 0.028 54.136 54.000 0.179 0.000 0.847 64 D CB 1.729 42.656 40.800 0.210 0.000 1.082 64 D HN 0.406 nan 8.370 nan 0.000 0.480 65 V N 1.756 121.606 119.914 -0.107 0.000 3.380 65 V HA -0.071 4.044 4.120 -0.009 0.000 0.268 65 V C 1.595 177.621 176.094 -0.113 0.000 1.168 65 V CA 0.857 63.124 62.300 -0.054 0.000 1.156 65 V CB -0.592 31.219 31.823 -0.021 0.000 0.785 65 V HN 0.494 nan 8.190 nan 0.000 0.487 66 Q N 1.128 120.751 119.800 -0.295 0.000 2.269 66 Q HA 0.045 4.380 4.340 -0.009 0.000 0.201 66 Q C 0.830 176.748 176.000 -0.137 0.000 0.946 66 Q CA 0.529 56.106 55.803 -0.377 0.000 0.877 66 Q CB -0.026 28.438 28.738 -0.458 0.000 0.963 66 Q HN 0.774 nan 8.270 nan 0.000 0.472 67 N N 1.101 119.705 118.700 -0.160 0.000 2.452 67 N HA -0.057 4.677 4.740 -0.009 0.000 0.266 67 N C 0.457 175.927 175.510 -0.068 0.000 1.175 67 N CA -0.122 52.802 53.050 -0.209 0.000 0.945 67 N CB 0.749 38.864 38.487 -0.621 0.000 1.063 67 N HN -0.041 nan 8.380 nan 0.000 0.472 68 E N 2.147 122.334 120.200 -0.021 0.000 2.230 68 E HA -0.075 4.270 4.350 -0.009 0.000 0.192 68 E C 0.856 177.488 176.600 0.055 0.000 0.987 68 E CA 1.033 57.458 56.400 0.041 0.000 0.841 68 E CB 0.256 29.981 29.700 0.041 0.000 0.783 68 E HN 0.655 nan 8.360 nan 0.000 0.481 69 E N -1.086 119.143 120.200 0.048 0.000 2.107 69 E HA -0.135 4.210 4.350 -0.009 0.000 0.191 69 E C 1.578 178.294 176.600 0.193 0.000 0.982 69 E CA 0.706 57.168 56.400 0.103 0.000 0.809 69 E CB -0.008 29.755 29.700 0.104 0.000 0.756 69 E HN 0.320 nan 8.360 nan 0.000 0.459 70 H N -0.190 118.894 119.070 0.024 0.000 2.352 70 H HA -0.112 4.438 4.556 -0.009 0.000 0.299 70 H C 1.734 177.074 175.328 0.020 0.000 1.097 70 H CA 0.870 56.931 56.048 0.022 0.000 1.311 70 H CB -0.111 29.668 29.762 0.028 0.000 1.377 70 H HN 0.088 nan 8.280 nan 0.000 0.504 71 L N 0.063 121.380 121.223 0.157 0.000 2.072 71 L HA 0.040 4.375 4.340 -0.009 0.000 0.205 71 L C 2.476 179.383 176.870 0.061 0.000 1.079 71 L CA 1.633 56.529 54.840 0.092 0.000 0.752 71 L CB -1.393 40.720 42.059 0.089 0.000 0.906 71 L HN 0.250 nan 8.230 nan 0.000 0.436 72 A N -0.998 121.860 122.820 0.064 0.000 2.014 72 A HA -0.113 4.201 4.320 -0.009 0.000 0.218 72 A C 2.316 179.921 177.584 0.035 0.000 1.163 72 A CA 1.526 53.590 52.037 0.045 0.000 0.652 72 A CB -0.473 18.555 19.000 0.046 0.000 0.808 72 A HN 0.534 nan 8.150 nan 0.000 0.449 73 S N -0.966 114.758 115.700 0.040 0.000 2.524 73 S HA 0.176 4.641 4.470 -0.009 0.000 0.216 73 S C 1.668 176.271 174.600 0.005 0.000 0.987 73 S CA 0.321 58.533 58.200 0.021 0.000 0.909 73 S CB -0.316 62.896 63.200 0.020 0.000 0.781 73 S HN 0.419 nan 8.310 nan 0.000 0.521 74 L N 1.017 122.246 121.223 0.010 0.000 2.131 74 L HA -0.053 4.282 4.340 -0.009 0.000 0.210 74 L C 2.758 179.620 176.870 -0.013 0.000 1.092 74 L CA 1.503 56.341 54.840 -0.004 0.000 0.759 74 L CB -0.853 41.210 42.059 0.006 0.000 0.903 74 L HN 0.516 nan 8.230 nan 0.000 0.435 75 A N -0.117 122.697 122.820 -0.011 0.000 1.855 75 A HA -0.135 4.180 4.320 -0.009 0.000 0.215 75 A C 2.306 179.883 177.584 -0.013 0.000 1.191 75 A CA 1.578 53.606 52.037 -0.016 0.000 0.613 75 A CB -1.329 17.663 19.000 -0.014 0.000 0.829 75 A HN 0.466 nan 8.150 nan 0.000 0.442 76 G N -0.775 108.020 108.800 -0.008 0.000 2.442 76 G HA2 -0.230 3.724 3.960 -0.009 0.000 0.219 76 G HA3 -0.230 3.724 3.960 -0.009 0.000 0.219 76 G C 1.767 176.659 174.900 -0.013 0.000 1.141 76 G CA 0.918 46.014 45.100 -0.008 0.000 0.763 76 G HN 0.546 nan 8.290 nan 0.000 0.554 77 R N -0.317 120.172 120.500 -0.017 0.000 2.075 77 R HA 0.009 4.343 4.340 -0.009 0.000 0.232 77 R C 2.689 178.976 176.300 -0.023 0.000 1.126 77 R CA 1.053 57.138 56.100 -0.024 0.000 0.963 77 R CB -0.489 29.789 30.300 -0.037 0.000 0.858 77 R HN 0.316 nan 8.270 nan 0.000 0.435 78 V N 0.661 120.562 119.914 -0.021 0.000 2.261 78 V HA -0.253 3.861 4.120 -0.009 0.000 0.246 78 V C 2.215 178.299 176.094 -0.017 0.000 1.047 78 V CA 2.271 64.559 62.300 -0.020 0.000 1.015 78 V CB -0.696 31.114 31.823 -0.022 0.000 0.642 78 V HN 0.394 nan 8.190 nan 0.000 0.446 79 T N -0.514 114.031 114.554 -0.015 0.000 2.684 79 T HA -0.278 4.066 4.350 -0.009 0.000 0.267 79 T C 1.887 176.581 174.700 -0.010 0.000 1.036 79 T CA 1.859 63.953 62.100 -0.011 0.000 1.148 79 T CB -0.339 68.525 68.868 -0.008 0.000 0.863 79 T HN 0.597 nan 8.240 nan 0.000 0.436 80 E N 0.950 121.143 120.200 -0.011 0.000 2.097 80 E HA -0.203 4.141 4.350 -0.009 0.000 0.196 80 E C 2.355 178.948 176.600 -0.011 0.000 1.000 80 E CA 1.338 57.731 56.400 -0.011 0.000 0.804 80 E CB -0.206 29.487 29.700 -0.012 0.000 0.740 80 E HN 0.511 nan 8.360 nan 0.000 0.454 81 A N 1.015 123.826 122.820 -0.014 0.000 2.014 81 A HA -0.077 4.238 4.320 -0.009 0.000 0.218 81 A C 2.110 179.687 177.584 -0.012 0.000 1.163 81 A CA 1.218 53.247 52.037 -0.014 0.000 0.652 81 A CB -0.467 18.523 19.000 -0.016 0.000 0.808 81 A HN 0.487 nan 8.150 nan 0.000 0.449 82 I N -4.880 115.684 120.570 -0.011 0.000 3.968 82 I HA 0.520 4.685 4.170 -0.009 0.000 0.328 82 I C 0.812 176.925 176.117 -0.008 0.000 1.290 82 I CA 0.281 61.575 61.300 -0.010 0.000 1.163 82 I CB -0.042 37.951 38.000 -0.010 0.000 1.024 82 I HN 0.339 nan 8.210 nan 0.000 0.413 83 G N 2.110 110.905 108.800 -0.007 0.000 3.209 83 G HA2 0.142 4.097 3.960 -0.009 0.000 0.686 83 G HA3 0.142 4.097 3.960 -0.009 0.000 0.686 83 G C -0.076 174.821 174.900 -0.005 0.000 1.065 83 G CA -0.581 44.516 45.100 -0.006 0.000 0.812 83 G HN 0.807 nan 8.290 nan 0.000 0.573 84 A N 1.086 123.903 122.820 -0.004 0.000 2.587 84 A HA 0.622 4.936 4.320 -0.009 0.000 0.235 84 A C 2.176 179.759 177.584 -0.001 0.000 1.044 84 A CA 2.575 54.611 52.037 -0.002 0.000 0.754 84 A CB 0.021 19.020 19.000 -0.001 0.000 0.968 84 A HN 3.017 nan 8.150 nan 0.000 0.509 85 G N 1.962 110.762 108.800 0.000 0.000 2.268 85 G HA2 -0.242 3.713 3.960 -0.009 0.000 0.240 85 G HA3 -0.242 3.713 3.960 -0.009 0.000 0.240 85 G C 0.305 175.205 174.900 0.001 0.000 1.010 85 G CA 0.258 45.358 45.100 0.001 0.000 0.618 85 G HN 0.879 nan 8.290 nan 0.000 0.516 86 N N 0.958 119.657 118.700 -0.002 0.000 2.483 86 N HA 0.588 5.322 4.740 -0.009 0.000 0.269 86 N C 0.067 175.574 175.510 -0.004 0.000 1.209 86 N CA 0.333 53.381 53.050 -0.003 0.000 0.969 86 N CB 1.039 39.523 38.487 -0.005 0.000 1.173 86 N HN 0.474 nan 8.380 nan 0.000 0.475 87 K N 0.489 120.886 120.400 -0.005 0.000 2.480 87 K HA 0.477 4.792 4.320 -0.009 0.000 0.258 87 K C -0.716 175.876 176.600 -0.012 0.000 0.990 87 K CA -0.706 55.577 56.287 -0.008 0.000 0.857 87 K CB 1.955 34.453 32.500 -0.002 0.000 1.384 87 K HN 0.250 nan 8.250 nan 0.000 0.446 88 L N 1.850 123.061 121.223 -0.019 0.000 2.349 88 L HA 0.164 4.499 4.340 -0.009 0.000 0.275 88 L C 0.554 177.412 176.870 -0.020 0.000 1.115 88 L CA -0.017 54.810 54.840 -0.021 0.000 0.820 88 L CB 0.668 42.709 42.059 -0.030 0.000 1.135 88 L HN 0.667 nan 8.230 nan 0.000 0.445 89 D N 1.766 122.157 120.400 -0.015 0.000 2.389 89 D HA 0.159 4.794 4.640 -0.009 0.000 0.206 89 D C 0.616 176.909 176.300 -0.011 0.000 1.055 89 D CA 0.357 54.349 54.000 -0.013 0.000 0.856 89 D CB 1.291 42.084 40.800 -0.011 0.000 0.957 89 D HN 0.662 nan 8.370 nan 0.000 0.509 90 G N 0.089 108.884 108.800 -0.010 0.000 2.696 90 G HA2 0.507 4.462 3.960 -0.009 0.000 0.295 90 G HA3 0.507 4.462 3.960 -0.009 0.000 0.295 90 G C -1.498 173.399 174.900 -0.004 0.000 1.398 90 G CA -0.346 44.753 45.100 -0.001 0.000 0.920 90 G HN -0.067 nan 8.290 nan 0.000 0.492 91 V N 0.878 120.794 119.914 0.004 0.000 2.668 91 V HA 0.481 4.595 4.120 -0.009 0.000 0.304 91 V C -0.539 175.585 176.094 0.049 0.000 1.071 91 V CA -0.682 61.622 62.300 0.007 0.000 0.894 91 V CB 1.877 33.683 31.823 -0.028 0.000 1.008 91 V HN 0.665 nan 8.190 nan 0.000 0.425 92 V N 4.310 124.262 119.914 0.064 0.000 2.347 92 V HA 0.398 4.513 4.120 -0.009 0.000 0.280 92 V C -0.138 176.043 176.094 0.145 0.000 1.021 92 V CA -0.605 61.761 62.300 0.110 0.000 0.847 92 V CB 1.323 33.196 31.823 0.083 0.000 0.990 92 V HN 0.871 nan 8.190 nan 0.000 0.444 93 H N 3.870 123.014 119.070 0.122 0.000 2.640 93 H HA 0.360 4.911 4.556 -0.007 0.000 0.297 93 H C 0.002 175.411 175.328 0.135 0.000 1.073 93 H CA 0.087 56.223 56.048 0.148 0.000 1.305 93 H CB 1.630 31.562 29.762 0.284 0.000 1.404 93 H HN 0.625 nan 8.280 nan 0.000 0.459 94 S N 6.574 122.303 115.700 0.048 0.000 2.751 94 S HA 0.328 4.793 4.470 -0.009 0.000 0.247 94 S C -0.116 174.502 174.600 0.029 0.000 1.103 94 S CA -0.531 57.730 58.200 0.102 0.000 1.090 94 S CB -0.472 62.783 63.200 0.092 0.000 0.928 94 S HN 0.554 nan 8.310 nan 0.000 0.502 95 I N 1.707 122.218 120.570 -0.098 0.000 2.392 95 I HA 0.686 4.850 4.170 -0.009 0.000 0.295 95 I C 0.531 176.717 176.117 0.117 0.000 0.985 95 I CA -0.588 60.651 61.300 -0.101 0.000 1.221 95 I CB 1.904 39.688 38.000 -0.360 0.000 1.366 95 I HN 0.393 nan 8.210 nan 0.000 0.467 96 G N 5.453 114.322 108.800 0.115 0.000 2.755 96 G HA2 0.612 4.566 3.960 -0.009 0.000 0.297 96 G HA3 0.612 4.566 3.960 -0.009 0.000 0.297 96 G C -2.036 172.983 174.900 0.198 0.000 1.441 96 G CA -0.385 44.810 45.100 0.159 0.000 0.964 96 G HN 0.420 nan 8.290 nan 0.000 0.540 97 F N 1.738 121.687 119.950 -0.002 0.000 2.635 97 F HA 0.817 5.338 4.527 -0.009 0.000 0.314 97 F C -1.523 174.263 175.800 -0.024 0.000 1.119 97 F CA -1.147 56.840 58.000 -0.022 0.000 1.000 97 F CB 2.466 41.430 39.000 -0.060 0.000 1.278 97 F HN 0.632 nan 8.300 nan 0.000 0.446 98 M N 7.904 126.986 119.600 -0.863 0.000 2.271 98 M HA 0.582 5.056 4.480 -0.009 0.000 0.285 98 M C -2.886 172.820 176.300 -0.990 0.000 1.059 98 M CA -2.208 52.636 55.300 -0.760 0.000 0.940 98 M CB 2.016 34.414 32.600 -0.336 0.000 1.636 98 M HN 0.276 nan 8.290 nan 0.000 0.460 99 P HA 0.141 nan 4.420 nan 0.000 0.269 99 P C -0.172 176.987 177.300 -0.235 0.000 1.215 99 P CA -0.121 62.721 63.100 -0.429 0.000 0.780 99 P CB 0.504 32.118 31.700 -0.143 0.000 0.898 100 Q N 0.349 120.070 119.800 -0.132 0.000 2.437 100 Q HA -0.114 4.220 4.340 -0.009 0.000 0.210 100 Q C 1.716 177.693 176.000 -0.039 0.000 0.972 100 Q CA 1.271 57.032 55.803 -0.070 0.000 0.903 100 Q CB -0.828 27.893 28.738 -0.028 0.000 0.967 100 Q HN 0.514 nan 8.270 nan 0.000 0.486 101 T N 0.051 114.574 114.554 -0.051 0.000 2.803 101 T HA -0.095 4.250 4.350 -0.009 0.000 0.269 101 T C 1.450 176.130 174.700 -0.033 0.000 1.052 101 T CA 1.498 63.572 62.100 -0.042 0.000 1.136 101 T CB -0.091 68.738 68.868 -0.065 0.000 0.864 101 T HN 0.530 nan 8.240 nan 0.000 0.467 102 G N -0.541 108.228 108.800 -0.051 0.000 3.192 102 G HA2 0.426 4.380 3.960 -0.009 0.000 0.239 102 G HA3 0.426 4.380 3.960 -0.009 0.000 0.239 102 G C 0.125 175.102 174.900 0.129 0.000 1.084 102 G CA -0.293 44.836 45.100 0.048 0.000 0.784 102 G HN 0.437 nan 8.290 nan 0.000 0.540 103 M N 0.489 120.109 119.600 0.035 0.000 2.206 103 M HA 0.485 4.960 4.480 -0.009 0.000 0.272 103 M C 0.269 176.588 176.300 0.032 0.000 1.012 103 M CA 0.357 55.670 55.300 0.021 0.000 0.986 103 M CB 1.620 34.177 32.600 -0.072 0.000 1.740 103 M HN 0.363 nan 8.290 nan 0.000 0.472 104 G N 3.023 111.863 108.800 0.067 0.000 2.039 104 G HA2 -0.178 3.777 3.960 -0.009 0.000 0.207 104 G HA3 -0.178 3.777 3.960 -0.009 0.000 0.207 104 G C -0.085 174.851 174.900 0.060 0.000 1.133 104 G CA 0.242 45.377 45.100 0.058 0.000 1.296 104 G HN 0.624 nan 8.290 nan 0.000 0.459 105 I N 2.075 122.673 120.570 0.047 0.000 2.585 105 I HA 0.332 4.497 4.170 -0.009 0.000 0.254 105 I C 0.976 177.125 176.117 0.054 0.000 1.129 105 I CA 0.588 61.916 61.300 0.046 0.000 1.455 105 I CB -0.253 37.768 38.000 0.035 0.000 1.111 105 I HN 0.408 nan 8.210 nan 0.000 0.433 106 N N 1.871 120.605 118.700 0.057 0.000 2.357 106 N HA 0.017 4.751 4.740 -0.009 0.000 0.257 106 N C -2.455 173.112 175.510 0.095 0.000 1.250 106 N CA -0.894 52.196 53.050 0.067 0.000 0.862 106 N CB 0.279 38.801 38.487 0.057 0.000 1.066 106 N HN 0.016 nan 8.380 nan 0.000 0.468 107 P HA -0.034 nan 4.420 nan 0.000 0.262 107 P C 0.390 177.801 177.300 0.185 0.000 1.182 107 P CA 0.015 63.185 63.100 0.117 0.000 0.761 107 P CB 0.208 31.977 31.700 0.115 0.000 0.795 108 F N 3.653 123.613 119.950 0.018 0.000 2.111 108 F HA -0.279 4.244 4.527 -0.007 0.000 0.300 108 F C 1.590 177.628 175.800 0.398 0.000 1.088 108 F CA 1.825 59.890 58.000 0.108 0.000 1.243 108 F CB -0.391 38.488 39.000 -0.201 0.000 0.996 108 F HN 0.226 nan 8.300 nan 0.000 0.483 109 F N 0.282 120.410 119.950 0.296 0.000 2.604 109 F HA -0.072 4.449 4.527 -0.010 0.000 0.298 109 F C 2.036 177.892 175.800 0.092 0.000 1.131 109 F CA 0.776 58.894 58.000 0.197 0.000 1.457 109 F CB -0.970 38.141 39.000 0.186 0.000 1.095 109 F HN 0.024 nan 8.300 nan 0.000 0.574 110 D N -0.126 120.421 120.400 0.245 0.000 2.350 110 D HA 0.129 4.763 4.640 -0.009 0.000 0.213 110 D C 0.998 177.314 176.300 0.027 0.000 1.031 110 D CA 0.229 54.301 54.000 0.119 0.000 0.861 110 D CB -0.056 40.806 40.800 0.103 0.000 0.926 110 D HN 0.042 nan 8.370 nan 0.000 0.520 111 A N 2.369 125.176 122.820 -0.022 0.000 2.444 111 A HA 0.364 4.678 4.320 -0.009 0.000 0.273 111 A C -2.166 175.263 177.584 -0.258 0.000 1.136 111 A CA -0.831 51.085 52.037 -0.202 0.000 0.799 111 A CB -0.025 18.714 19.000 -0.435 0.000 1.081 111 A HN -0.078 nan 8.150 nan 0.000 0.509 112 P HA 0.141 nan 4.420 nan 0.000 0.278 112 P C 0.330 177.518 177.300 -0.188 0.000 1.238 112 P CA -0.303 62.713 63.100 -0.140 0.000 0.794 112 P CB 0.408 32.055 31.700 -0.088 0.000 0.955 113 Y N 2.564 122.717 120.300 -0.245 0.000 2.274 113 Y HA -0.169 4.374 4.550 -0.011 0.000 0.290 113 Y C 2.287 178.068 175.900 -0.198 0.000 1.145 113 Y CA 1.930 59.870 58.100 -0.266 0.000 1.203 113 Y CB -0.977 37.366 38.460 -0.195 0.000 0.984 113 Y HN 0.430 nan 8.280 nan 0.000 0.533 114 A N -0.081 122.594 122.820 -0.241 0.000 1.940 114 A HA -0.205 4.110 4.320 -0.009 0.000 0.219 114 A C 1.950 179.371 177.584 -0.271 0.000 1.176 114 A CA 2.119 54.004 52.037 -0.254 0.000 0.631 114 A CB -0.707 18.225 19.000 -0.113 0.000 0.814 114 A HN 0.484 nan 8.150 nan 0.000 0.446 115 D N -0.553 119.703 120.400 -0.240 0.000 2.103 115 D HA -0.054 4.580 4.640 -0.009 0.000 0.199 115 D C 2.118 178.261 176.300 -0.261 0.000 0.978 115 D CA 1.281 55.167 54.000 -0.191 0.000 0.829 115 D CB -0.452 40.247 40.800 -0.168 0.000 0.981 115 D HN 0.190 nan 8.370 nan 0.000 0.464 116 V N 0.692 120.354 119.914 -0.419 0.000 2.343 116 V HA -0.226 3.889 4.120 -0.009 0.000 0.247 116 V C 2.574 178.419 176.094 -0.415 0.000 1.051 116 V CA 1.851 63.875 62.300 -0.460 0.000 1.036 116 V CB -0.597 30.785 31.823 -0.735 0.000 0.654 116 V HN 0.186 nan 8.190 nan 0.000 0.451 117 S N -0.767 114.502 115.700 -0.717 0.000 2.383 117 S HA -0.295 4.170 4.470 -0.009 0.000 0.229 117 S C 2.139 176.607 174.600 -0.221 0.000 1.030 117 S CA 2.229 60.062 58.200 -0.611 0.000 1.002 117 S CB -0.281 62.422 63.200 -0.830 0.000 0.829 117 S HN 0.623 nan 8.310 nan 0.000 0.467 118 K N -0.079 120.233 120.400 -0.147 0.000 2.062 118 K HA -0.017 4.298 4.320 -0.009 0.000 0.205 118 K C 2.164 178.829 176.600 0.108 0.000 1.051 118 K CA 1.207 57.501 56.287 0.012 0.000 0.941 118 K CB -0.736 31.784 32.500 0.034 0.000 0.719 118 K HN 0.432 nan 8.250 nan 0.000 0.440 119 G N 1.192 110.038 108.800 0.076 0.000 2.408 119 G HA2 -0.193 3.761 3.960 -0.009 0.000 0.217 119 G HA3 -0.193 3.761 3.960 -0.009 0.000 0.217 119 G C 1.467 176.430 174.900 0.105 0.000 1.150 119 G CA 0.598 45.757 45.100 0.100 0.000 0.776 119 G HN 0.244 nan 8.290 nan 0.000 0.542 120 I N -0.583 120.029 120.570 0.071 0.000 2.353 120 I HA -0.079 4.086 4.170 -0.009 0.000 0.248 120 I C 2.378 178.605 176.117 0.183 0.000 1.119 120 I CA 0.940 62.307 61.300 0.112 0.000 1.417 120 I CB -0.295 37.754 38.000 0.081 0.000 1.078 120 I HN 0.299 nan 8.210 nan 0.000 0.421 121 H N 1.015 120.104 119.070 0.032 0.000 2.289 121 H HA -0.209 4.341 4.556 -0.010 0.000 0.296 121 H C 2.350 177.759 175.328 0.135 0.000 1.091 121 H CA 1.984 58.065 56.048 0.054 0.000 1.274 121 H CB 0.172 29.910 29.762 -0.040 0.000 1.364 121 H HN 0.224 nan 8.280 nan 0.000 0.490 122 I N -0.406 120.300 120.570 0.227 0.000 2.333 122 I HA -0.166 3.998 4.170 -0.009 0.000 0.246 122 I C 2.061 178.307 176.117 0.214 0.000 1.106 122 I CA 1.025 62.396 61.300 0.118 0.000 1.411 122 I CB 0.050 38.070 38.000 0.034 0.000 1.082 122 I HN 0.225 nan 8.210 nan 0.000 0.420 123 S N 0.062 115.892 115.700 0.217 0.000 2.503 123 S HA 0.268 4.733 4.470 -0.009 0.000 0.217 123 S C 1.553 176.269 174.600 0.193 0.000 0.999 123 S CA 0.614 58.947 58.200 0.221 0.000 0.914 123 S CB 0.557 63.850 63.200 0.154 0.000 0.782 123 S HN 0.479 nan 8.310 nan 0.000 0.520 124 A N 0.100 123.035 122.820 0.191 0.000 2.008 124 A HA 0.356 4.670 4.320 -0.009 0.000 0.201 124 A C 1.590 179.283 177.584 0.180 0.000 1.794 124 A CA -0.034 52.086 52.037 0.138 0.000 0.952 124 A CB -0.998 18.079 19.000 0.127 0.000 1.147 124 A HN 0.331 nan 8.150 nan 0.000 0.589 125 Y N 2.632 123.003 120.300 0.117 0.000 2.207 125 Y HA -0.237 4.307 4.550 -0.010 0.000 0.287 125 Y C 2.647 178.641 175.900 0.155 0.000 1.156 125 Y CA 2.272 60.433 58.100 0.100 0.000 1.182 125 Y CB -0.081 38.394 38.460 0.025 0.000 0.979 125 Y HN 0.398 nan 8.280 nan 0.000 0.521 126 S N -1.298 114.601 115.700 0.331 0.000 2.469 126 S HA -0.266 4.199 4.470 -0.009 0.000 0.238 126 S C 1.802 176.527 174.600 0.209 0.000 0.998 126 S CA 1.043 59.416 58.200 0.289 0.000 0.957 126 S CB -1.153 62.266 63.200 0.366 0.000 0.764 126 S HN 0.662 nan 8.310 nan 0.000 0.514 127 Y N 2.314 122.567 120.300 -0.078 0.000 2.314 127 Y HA 0.153 4.701 4.550 -0.003 0.000 0.293 127 Y C 2.514 178.325 175.900 -0.148 0.000 1.129 127 Y CA 0.604 58.547 58.100 -0.260 0.000 1.201 127 Y CB -0.727 37.482 38.460 -0.419 0.000 0.999 127 Y HN 0.346 nan 8.280 nan 0.000 0.541 128 A N -0.498 122.236 122.820 -0.144 0.000 1.854 128 A HA -0.134 4.180 4.320 -0.009 0.000 0.214 128 A C 2.407 179.828 177.584 -0.271 0.000 1.192 128 A CA 1.825 53.718 52.037 -0.241 0.000 0.611 128 A CB -1.275 17.536 19.000 -0.315 0.000 0.832 128 A HN 0.508 nan 8.150 nan 0.000 0.442 129 S N -0.516 114.994 115.700 -0.317 0.000 2.423 129 S HA -0.118 4.347 4.470 -0.009 0.000 0.231 129 S C 2.009 176.558 174.600 -0.084 0.000 1.014 129 S CA 1.559 59.653 58.200 -0.177 0.000 0.965 129 S CB -0.515 62.633 63.200 -0.087 0.000 0.785 129 S HN 0.472 nan 8.310 nan 0.000 0.495 130 M N 1.515 121.071 119.600 -0.073 0.000 2.077 130 M HA 0.023 4.497 4.480 -0.009 0.000 0.261 130 M C 2.802 179.018 176.300 -0.139 0.000 1.070 130 M CA 1.519 56.782 55.300 -0.061 0.000 1.125 130 M CB -0.753 31.852 32.600 0.009 0.000 1.339 130 M HN 0.532 nan 8.290 nan 0.000 0.409 131 A N 0.413 123.088 122.820 -0.242 0.000 1.917 131 A HA -0.254 4.060 4.320 -0.009 0.000 0.219 131 A C 2.120 179.587 177.584 -0.195 0.000 1.182 131 A CA 2.183 54.062 52.037 -0.263 0.000 0.633 131 A CB -0.788 18.011 19.000 -0.336 0.000 0.819 131 A HN 0.476 nan 8.150 nan 0.000 0.448 132 K N -0.468 119.840 120.400 -0.153 0.000 2.026 132 K HA -0.108 4.207 4.320 -0.009 0.000 0.208 132 K C 2.215 178.762 176.600 -0.088 0.000 1.048 132 K CA 1.248 57.471 56.287 -0.105 0.000 0.929 132 K CB -0.354 32.100 32.500 -0.075 0.000 0.713 132 K HN 0.381 nan 8.250 nan 0.000 0.439 133 A N 1.098 123.874 122.820 -0.073 0.000 1.883 133 A HA -0.133 4.182 4.320 -0.009 0.000 0.217 133 A C 2.046 179.582 177.584 -0.080 0.000 1.186 133 A CA 1.439 53.445 52.037 -0.051 0.000 0.624 133 A CB -0.452 18.531 19.000 -0.028 0.000 0.822 133 A HN 0.344 nan 8.150 nan 0.000 0.444 134 L N -1.131 120.024 121.223 -0.114 0.000 2.416 134 L HA 0.067 4.402 4.340 -0.009 0.000 0.216 134 L C 2.118 178.872 176.870 -0.192 0.000 1.098 134 L CA -0.198 54.568 54.840 -0.123 0.000 0.840 134 L CB -0.146 41.849 42.059 -0.107 0.000 0.981 134 L HN 0.232 nan 8.230 nan 0.000 0.462 135 L N 1.157 122.205 121.223 -0.292 0.000 2.079 135 L HA -0.104 4.230 4.340 -0.009 0.000 0.210 135 L C -0.251 176.249 176.870 -0.617 0.000 1.081 135 L CA 2.143 56.645 54.840 -0.562 0.000 0.752 135 L CB -1.806 39.804 42.059 -0.750 0.000 0.896 135 L HN 0.126 nan 8.230 nan 0.000 0.433 136 P HA -0.073 nan 4.420 nan 0.000 0.222 136 P C 1.095 178.377 177.300 -0.031 0.000 1.147 136 P CA 1.169 64.226 63.100 -0.072 0.000 0.790 136 P CB -0.061 31.639 31.700 -0.001 0.000 0.780 137 I N -6.196 114.330 120.570 -0.072 0.000 3.637 137 I HA 0.376 4.540 4.170 -0.009 0.000 0.342 137 I C 0.068 176.156 176.117 -0.047 0.000 1.545 137 I CA -0.194 61.083 61.300 -0.038 0.000 1.126 137 I CB -0.419 37.562 38.000 -0.032 0.000 1.375 137 I HN -0.249 nan 8.210 nan 0.000 0.467 138 M N 1.353 120.914 119.600 -0.064 0.000 2.456 138 M HA 0.411 4.886 4.480 -0.009 0.000 0.324 138 M C -0.544 175.759 176.300 0.005 0.000 1.124 138 M CA -0.320 54.951 55.300 -0.050 0.000 0.959 138 M CB 2.101 34.641 32.600 -0.100 0.000 1.692 138 M HN 0.216 nan 8.290 nan 0.000 0.444 139 N N 2.489 121.193 118.700 0.007 0.000 2.525 139 N HA 0.285 5.020 4.740 -0.009 0.000 0.271 139 N C -2.573 172.957 175.510 0.034 0.000 1.194 139 N CA -1.124 51.939 53.050 0.022 0.000 0.964 139 N CB 0.316 38.807 38.487 0.006 0.000 1.126 139 N HN 0.284 nan 8.380 nan 0.000 0.452 140 P HA 0.028 nan 4.420 nan 0.000 0.266 140 P C 0.790 178.097 177.300 0.012 0.000 1.195 140 P CA 0.663 63.786 63.100 0.038 0.000 0.768 140 P CB 0.524 32.240 31.700 0.027 0.000 0.838 141 G N 1.062 109.866 108.800 0.007 0.000 2.217 141 G HA2 -0.166 3.789 3.960 -0.009 0.000 0.246 141 G HA3 -0.166 3.789 3.960 -0.009 0.000 0.246 141 G C 0.669 175.562 174.900 -0.011 0.000 0.990 141 G CA -0.109 44.983 45.100 -0.013 0.000 0.627 141 G HN 0.895 nan 8.290 nan 0.000 0.522 142 G N -0.446 108.354 108.800 -0.000 0.000 2.683 142 G HA2 0.557 4.512 3.960 -0.009 0.000 0.260 142 G HA3 0.557 4.512 3.960 -0.009 0.000 0.260 142 G C 0.095 174.996 174.900 0.002 0.000 1.238 142 G CA 0.993 46.090 45.100 -0.004 0.000 0.934 142 G HN 1.499 nan 8.290 nan 0.000 0.534 143 S N -1.060 114.641 115.700 0.002 0.000 2.603 143 S HA 0.499 4.964 4.470 -0.009 0.000 0.274 143 S C -0.873 173.739 174.600 0.019 0.000 1.168 143 S CA -0.735 57.476 58.200 0.017 0.000 0.963 143 S CB 0.681 63.895 63.200 0.024 0.000 1.078 143 S HN 0.464 nan 8.310 nan 0.000 0.477 144 I N 4.149 124.737 120.570 0.030 0.000 2.377 144 I HA 0.641 4.805 4.170 -0.009 0.000 0.293 144 I C -0.452 175.747 176.117 0.137 0.000 0.987 144 I CA -0.838 60.487 61.300 0.041 0.000 1.185 144 I CB 1.866 39.839 38.000 -0.046 0.000 1.341 144 I HN 0.429 nan 8.210 nan 0.000 0.455 145 V N 5.898 125.914 119.914 0.171 0.000 2.623 145 V HA 0.861 4.975 4.120 -0.009 0.000 0.304 145 V C -0.266 175.991 176.094 0.271 0.000 1.054 145 V CA -0.033 62.385 62.300 0.195 0.000 0.882 145 V CB 1.696 33.587 31.823 0.113 0.000 1.002 145 V HN 0.808 nan 8.190 nan 0.000 0.424 146 G N 6.243 115.185 108.800 0.237 0.000 2.473 146 G HA2 0.647 4.601 3.960 -0.009 0.000 0.321 146 G HA3 0.647 4.601 3.960 -0.009 0.000 0.321 146 G C -0.815 174.117 174.900 0.053 0.000 1.200 146 G CA -0.980 44.228 45.100 0.180 0.000 0.963 146 G HN 0.575 nan 8.290 nan 0.000 0.483 147 M N 1.330 121.002 119.600 0.121 0.000 2.233 147 M HA 0.428 4.903 4.480 -0.009 0.000 0.355 147 M C -0.919 175.421 176.300 0.066 0.000 1.191 147 M CA -0.722 54.634 55.300 0.093 0.000 1.101 147 M CB 1.347 34.029 32.600 0.137 0.000 1.592 147 M HN 0.578 nan 8.290 nan 0.000 0.461 148 D N 1.453 121.882 120.400 0.048 0.000 2.552 148 D HA 0.578 5.213 4.640 -0.009 0.000 0.239 148 D C -2.020 174.372 176.300 0.152 0.000 1.139 148 D CA -0.335 53.698 54.000 0.054 0.000 0.914 148 D CB 1.977 42.733 40.800 -0.073 0.000 1.461 148 D HN 0.452 nan 8.370 nan 0.000 0.462 149 F N 1.802 121.765 119.950 0.022 0.000 2.659 149 F HA 0.214 4.744 4.527 0.006 0.000 0.342 149 F C -0.525 175.307 175.800 0.053 0.000 1.168 149 F CA -0.969 57.029 58.000 -0.002 0.000 1.003 149 F CB 1.095 40.057 39.000 -0.063 0.000 1.267 149 F HN 0.167 nan 8.300 nan 0.000 0.463 150 D N 8.192 128.427 120.400 -0.276 0.000 3.061 150 D HA -0.077 4.557 4.640 -0.009 0.000 0.226 150 D C -1.805 174.450 176.300 -0.075 0.000 1.168 150 D CA -0.419 53.508 54.000 -0.123 0.000 0.822 150 D CB 0.987 41.730 40.800 -0.095 0.000 1.152 150 D HN 0.280 nan 8.370 nan 0.000 0.555 151 P HA 0.106 nan 4.420 nan 0.000 0.266 151 P C 0.829 178.161 177.300 0.054 0.000 1.381 151 P CA -0.210 62.953 63.100 0.106 0.000 0.940 151 P CB 0.415 32.201 31.700 0.143 0.000 1.435 152 S N 0.235 115.950 115.700 0.026 0.000 2.402 152 S HA -0.107 4.357 4.470 -0.009 0.000 0.233 152 S C 1.043 175.638 174.600 -0.008 0.000 1.030 152 S CA 1.119 59.325 58.200 0.009 0.000 1.003 152 S CB -0.282 62.915 63.200 -0.004 0.000 0.813 152 S HN 0.333 nan 8.310 nan 0.000 0.477 153 R N -0.190 120.302 120.500 -0.014 0.000 2.744 153 R HA 0.651 4.985 4.340 -0.009 0.000 0.279 153 R C -0.759 175.535 176.300 -0.011 0.000 0.977 153 R CA -0.610 55.474 56.100 -0.028 0.000 0.906 153 R CB 1.618 31.890 30.300 -0.046 0.000 1.197 153 R HN 0.162 nan 8.270 nan 0.000 0.463 154 A N 3.871 126.666 122.820 -0.041 0.000 2.445 154 A HA 0.463 4.778 4.320 -0.009 0.000 0.242 154 A C 0.318 177.896 177.584 -0.009 0.000 1.075 154 A CA -0.069 51.938 52.037 -0.050 0.000 0.777 154 A CB 0.281 19.195 19.000 -0.143 0.000 1.013 154 A HN 0.778 nan 8.150 nan 0.000 0.493 155 M N 1.415 121.041 119.600 0.042 0.000 2.664 155 M HA 0.683 5.158 4.480 -0.009 0.000 0.279 155 M C -2.940 173.405 176.300 0.075 0.000 1.275 155 M CA -2.023 53.320 55.300 0.071 0.000 0.829 155 M CB 1.740 34.427 32.600 0.144 0.000 1.727 155 M HN 0.385 nan 8.290 nan 0.000 0.459 156 P HA 0.365 nan 4.420 nan 0.000 0.274 156 P C 0.290 177.658 177.300 0.114 0.000 1.237 156 P CA 0.770 63.908 63.100 0.063 0.000 0.793 156 P CB 1.320 33.049 31.700 0.049 0.000 0.977 157 A N 0.981 123.864 122.820 0.106 0.000 1.699 157 A HA -0.358 3.957 4.320 -0.009 0.000 0.227 157 A C 1.681 179.374 177.584 0.182 0.000 0.493 157 A CA 1.596 53.709 52.037 0.128 0.000 1.113 157 A CB -2.987 16.084 19.000 0.117 0.000 1.450 157 A HN 0.543 nan 8.150 nan 0.000 0.714 158 Y N 1.313 121.647 120.300 0.056 0.000 2.242 158 Y HA 0.014 4.556 4.550 -0.013 0.000 0.291 158 Y C 1.571 177.528 175.900 0.095 0.000 1.137 158 Y CA 1.885 60.023 58.100 0.063 0.000 1.181 158 Y CB -0.182 38.343 38.460 0.109 0.000 0.989 158 Y HN 0.744 nan 8.280 nan 0.000 0.527 159 N N -1.632 117.143 118.700 0.125 0.000 1.276 159 N HA -0.381 4.353 4.740 -0.009 0.000 0.137 159 N C 0.777 176.315 175.510 0.046 0.000 0.642 159 N CA 2.200 55.325 53.050 0.125 0.000 0.986 159 N CB -1.777 36.857 38.487 0.246 0.000 1.277 159 N HN 0.471 nan 8.380 nan 0.000 0.495 160 W N 0.148 121.503 121.300 0.093 0.000 2.699 160 W HA 0.191 4.849 4.660 -0.003 0.000 0.249 160 W C 2.415 178.866 176.519 -0.113 0.000 1.280 160 W CA 0.419 57.777 57.345 0.021 0.000 1.345 160 W CB -0.240 29.160 29.460 -0.101 0.000 1.128 160 W HN 0.378 nan 8.180 nan 0.000 0.642 161 M N 0.147 119.656 119.600 -0.152 0.000 2.319 161 M HA -0.109 4.365 4.480 -0.009 0.000 0.265 161 M C 1.910 177.939 176.300 -0.452 0.000 1.068 161 M CA 1.817 56.855 55.300 -0.437 0.000 1.118 161 M CB -0.897 31.185 32.600 -0.863 0.000 1.395 161 M HN -0.183 nan 8.290 nan 0.000 0.435 162 T N -0.640 113.699 114.554 -0.359 0.000 2.652 162 T HA -0.130 4.214 4.350 -0.009 0.000 0.267 162 T C 1.847 176.607 174.700 0.101 0.000 1.039 162 T CA 1.843 64.011 62.100 0.114 0.000 1.153 162 T CB -0.845 68.151 68.868 0.214 0.000 0.863 162 T HN 0.235 nan 8.240 nan 0.000 0.428 163 V N 1.956 121.913 119.914 0.072 0.000 2.392 163 V HA -0.185 3.929 4.120 -0.009 0.000 0.249 163 V C 2.967 179.157 176.094 0.159 0.000 1.059 163 V CA 1.637 64.013 62.300 0.127 0.000 1.051 163 V CB -1.346 30.588 31.823 0.186 0.000 0.658 163 V HN 0.579 nan 8.190 nan 0.000 0.455 164 A N -0.478 122.428 122.820 0.144 0.000 1.902 164 A HA -0.185 4.129 4.320 -0.009 0.000 0.217 164 A C 2.289 179.938 177.584 0.109 0.000 1.181 164 A CA 1.546 53.658 52.037 0.125 0.000 0.623 164 A CB -0.367 18.686 19.000 0.088 0.000 0.818 164 A HN 0.408 nan 8.150 nan 0.000 0.443 165 K N 0.228 120.697 120.400 0.115 0.000 2.148 165 K HA -0.000 4.314 4.320 -0.009 0.000 0.204 165 K C 2.211 178.869 176.600 0.097 0.000 1.050 165 K CA 1.250 57.614 56.287 0.128 0.000 0.942 165 K CB -0.442 32.200 32.500 0.237 0.000 0.724 165 K HN 0.453 nan 8.250 nan 0.000 0.446 166 S N 1.161 116.924 115.700 0.105 0.000 2.383 166 S HA -0.099 4.366 4.470 -0.009 0.000 0.227 166 S C 2.092 176.741 174.600 0.082 0.000 1.026 166 S CA 1.151 59.403 58.200 0.086 0.000 0.981 166 S CB -0.107 63.145 63.200 0.087 0.000 0.818 166 S HN 0.422 nan 8.310 nan 0.000 0.472 167 A N 1.516 124.393 122.820 0.095 0.000 1.898 167 A HA 0.049 4.363 4.320 -0.009 0.000 0.216 167 A C 2.065 179.690 177.584 0.069 0.000 1.181 167 A CA 0.916 53.010 52.037 0.094 0.000 0.620 167 A CB -0.734 18.337 19.000 0.117 0.000 0.819 167 A HN 0.447 nan 8.150 nan 0.000 0.442 168 L N -0.360 120.888 121.223 0.042 0.000 2.042 168 L HA -0.230 4.104 4.340 -0.009 0.000 0.210 168 L C 2.472 179.296 176.870 -0.076 0.000 1.076 168 L CA 2.177 56.996 54.840 -0.036 0.000 0.749 168 L CB -0.492 41.527 42.059 -0.065 0.000 0.893 168 L HN 0.548 nan 8.230 nan 0.000 0.432 169 E N -1.198 118.985 120.200 -0.028 0.000 2.106 169 E HA -0.212 4.132 4.350 -0.009 0.000 0.192 169 E C 2.225 178.841 176.600 0.028 0.000 0.984 169 E CA 1.362 57.745 56.400 -0.029 0.000 0.806 169 E CB 0.029 29.729 29.700 0.000 0.000 0.750 169 E HN 0.348 nan 8.360 nan 0.000 0.458 170 S N -0.040 115.708 115.700 0.080 0.000 2.395 170 S HA -0.081 4.383 4.470 -0.009 0.000 0.225 170 S C 2.096 176.851 174.600 0.257 0.000 1.027 170 S CA 0.471 58.773 58.200 0.170 0.000 0.965 170 S CB 0.026 63.322 63.200 0.160 0.000 0.812 170 S HN 0.038 nan 8.310 nan 0.000 0.482 171 V N 2.769 122.775 119.914 0.155 0.000 2.287 171 V HA -0.182 3.932 4.120 -0.009 0.000 0.248 171 V C 2.491 178.713 176.094 0.212 0.000 1.053 171 V CA 2.199 64.603 62.300 0.172 0.000 1.027 171 V CB -1.184 30.700 31.823 0.101 0.000 0.646 171 V HN 0.581 nan 8.190 nan 0.000 0.447 172 N N 0.450 119.193 118.700 0.071 0.000 2.060 172 N HA -0.246 4.488 4.740 -0.009 0.000 0.195 172 N C 1.935 177.513 175.510 0.112 0.000 1.028 172 N CA 1.956 55.039 53.050 0.055 0.000 0.861 172 N CB -0.273 38.135 38.487 -0.131 0.000 1.029 172 N HN 0.395 nan 8.380 nan 0.000 0.428 173 R N -1.533 119.015 120.500 0.079 0.000 2.120 173 R HA -0.080 4.255 4.340 -0.009 0.000 0.234 173 R C 1.846 178.094 176.300 -0.086 0.000 1.123 173 R CA 1.428 57.519 56.100 -0.016 0.000 0.975 173 R CB -0.320 29.935 30.300 -0.075 0.000 0.866 173 R HN 0.309 nan 8.270 nan 0.000 0.446 174 F N -0.694 119.284 119.950 0.047 0.000 2.234 174 F HA -0.098 4.422 4.527 -0.011 0.000 0.296 174 F C 2.272 178.103 175.800 0.051 0.000 1.089 174 F CA 0.676 58.704 58.000 0.046 0.000 1.343 174 F CB -0.314 38.710 39.000 0.041 0.000 1.040 174 F HN -0.239 nan 8.300 nan 0.000 0.498 175 V N 0.089 120.152 119.914 0.249 0.000 2.392 175 V HA -0.333 3.781 4.120 -0.009 0.000 0.249 175 V C 2.572 178.730 176.094 0.107 0.000 1.059 175 V CA 1.761 64.153 62.300 0.154 0.000 1.051 175 V CB -1.307 30.615 31.823 0.165 0.000 0.658 175 V HN 0.360 nan 8.190 nan 0.000 0.455 176 A N -0.009 122.871 122.820 0.102 0.000 1.908 176 A HA -0.261 4.053 4.320 -0.009 0.000 0.218 176 A C 2.350 179.961 177.584 0.045 0.000 1.181 176 A CA 1.973 54.047 52.037 0.062 0.000 0.627 176 A CB -0.510 18.513 19.000 0.038 0.000 0.818 176 A HN 0.530 nan 8.150 nan 0.000 0.445 177 R N -0.484 120.032 120.500 0.027 0.000 2.094 177 R HA -0.168 4.166 4.340 -0.009 0.000 0.239 177 R C 2.145 178.487 176.300 0.071 0.000 1.137 177 R CA 1.630 57.746 56.100 0.027 0.000 0.943 177 R CB -0.385 29.923 30.300 0.013 0.000 0.850 177 R HN 0.505 nan 8.270 nan 0.000 0.433 178 E N 0.560 120.820 120.200 0.100 0.000 2.031 178 E HA -0.143 4.202 4.350 -0.009 0.000 0.193 178 E C 2.074 178.788 176.600 0.189 0.000 0.994 178 E CA 1.490 57.971 56.400 0.135 0.000 0.800 178 E CB -0.550 29.220 29.700 0.115 0.000 0.752 178 E HN 0.363 nan 8.360 nan 0.000 0.447 179 A N 1.266 124.162 122.820 0.126 0.000 1.908 179 A HA -0.120 4.195 4.320 -0.009 0.000 0.218 179 A C 2.514 180.203 177.584 0.175 0.000 1.181 179 A CA 2.097 54.209 52.037 0.124 0.000 0.627 179 A CB -1.256 17.769 19.000 0.043 0.000 0.818 179 A HN 0.346 nan 8.150 nan 0.000 0.445 180 G N -0.250 108.617 108.800 0.113 0.000 2.475 180 G HA2 -0.263 3.691 3.960 -0.009 0.000 0.220 180 G HA3 -0.263 3.691 3.960 -0.009 0.000 0.220 180 G C 1.559 176.497 174.900 0.064 0.000 1.125 180 G CA 1.173 46.319 45.100 0.077 0.000 0.755 180 G HN 0.632 nan 8.290 nan 0.000 0.565 181 K N -0.776 119.662 120.400 0.064 0.000 2.362 181 K HA -0.003 4.311 4.320 -0.009 0.000 0.200 181 K C 1.292 177.784 176.600 -0.180 0.000 1.046 181 K CA 0.671 56.917 56.287 -0.068 0.000 0.952 181 K CB -0.086 32.335 32.500 -0.131 0.000 0.753 181 K HN 0.501 nan 8.250 nan 0.000 0.466 182 Y N -0.225 120.072 120.300 -0.006 0.000 2.458 182 Y HA 0.216 4.760 4.550 -0.010 0.000 0.256 182 Y C 1.157 177.052 175.900 -0.010 0.000 1.159 182 Y CA -0.096 57.999 58.100 -0.008 0.000 1.261 182 Y CB 0.700 39.154 38.460 -0.010 0.000 1.119 182 Y HN 0.117 nan 8.280 nan 0.000 0.524 183 G N 1.013 109.880 108.800 0.111 0.000 2.246 183 G HA2 -0.225 3.730 3.960 -0.009 0.000 0.273 183 G HA3 -0.225 3.730 3.960 -0.009 0.000 0.273 183 G C -0.563 174.376 174.900 0.065 0.000 1.055 183 G CA 0.320 45.459 45.100 0.063 0.000 0.851 183 G HN 0.154 nan 8.290 nan 0.000 0.500 184 V N 0.220 120.183 119.914 0.082 0.000 2.588 184 V HA 0.561 4.676 4.120 -0.009 0.000 0.304 184 V C 0.708 176.827 176.094 0.042 0.000 1.042 184 V CA -1.084 61.246 62.300 0.050 0.000 0.877 184 V CB 1.763 33.607 31.823 0.035 0.000 0.996 184 V HN 0.462 nan 8.190 nan 0.000 0.425 185 R N 1.846 122.365 120.500 0.032 0.000 2.500 185 R HA 0.650 4.984 4.340 -0.009 0.000 0.275 185 R C -0.223 176.107 176.300 0.050 0.000 1.051 185 R CA -0.307 55.816 56.100 0.038 0.000 1.088 185 R CB 1.411 31.731 30.300 0.033 0.000 1.063 185 R HN 0.641 nan 8.270 nan 0.000 0.511 186 S N 1.643 117.386 115.700 0.071 0.000 2.707 186 S HA 0.402 4.867 4.470 -0.009 0.000 0.303 186 S C -1.181 173.487 174.600 0.112 0.000 1.132 186 S CA -0.797 57.478 58.200 0.126 0.000 1.046 186 S CB 0.418 63.714 63.200 0.161 0.000 1.004 186 S HN 0.581 nan 8.310 nan 0.000 0.483 187 N N 2.727 121.494 118.700 0.111 0.000 2.455 187 N HA 0.550 5.285 4.740 -0.009 0.000 0.278 187 N C -1.873 173.631 175.510 -0.009 0.000 1.291 187 N CA -0.648 52.425 53.050 0.038 0.000 0.780 187 N CB 1.474 39.978 38.487 0.029 0.000 1.520 187 N HN 0.372 nan 8.380 nan 0.000 0.486 188 L N 1.027 122.199 121.223 -0.085 0.000 2.334 188 L HA 0.487 4.822 4.340 -0.009 0.000 0.276 188 L C -0.450 176.344 176.870 -0.127 0.000 1.014 188 L CA -0.875 53.885 54.840 -0.133 0.000 0.815 188 L CB 1.801 43.736 42.059 -0.205 0.000 1.268 188 L HN 0.258 nan 8.230 nan 0.000 0.428 189 V N 3.163 123.025 119.914 -0.087 0.000 2.318 189 V HA 0.535 4.649 4.120 -0.009 0.000 0.271 189 V C 0.420 176.434 176.094 -0.133 0.000 1.030 189 V CA -0.864 61.378 62.300 -0.095 0.000 0.844 189 V CB 1.104 32.926 31.823 -0.001 0.000 1.015 189 V HN 0.856 nan 8.190 nan 0.000 0.460 190 A N 4.997 127.632 122.820 -0.308 0.000 2.437 190 A HA 0.723 5.037 4.320 -0.009 0.000 0.303 190 A C 0.658 178.175 177.584 -0.111 0.000 1.324 190 A CA 0.043 51.907 52.037 -0.289 0.000 0.983 190 A CB -0.050 18.548 19.000 -0.671 0.000 1.142 190 A HN 1.112 nan 8.150 nan 0.000 0.541 191 A N 2.661 125.495 122.820 0.024 0.000 2.293 191 A HA 0.714 5.029 4.320 -0.009 0.000 0.302 191 A C 0.912 178.518 177.584 0.036 0.000 1.119 191 A CA 0.114 52.205 52.037 0.090 0.000 0.823 191 A CB 0.339 19.438 19.000 0.164 0.000 1.097 191 A HN 1.366 nan 8.150 nan 0.000 0.491 192 G N 0.186 108.863 108.800 -0.204 0.000 2.651 192 G HA2 0.488 4.443 3.960 -0.009 0.000 0.260 192 G HA3 0.488 4.443 3.960 -0.009 0.000 0.260 192 G C -2.757 172.022 174.900 -0.201 0.000 1.216 192 G CA -1.164 43.502 45.100 -0.723 0.000 0.913 192 G HN 0.523 nan 8.290 nan 0.000 0.535 193 P HA 0.220 nan 4.420 nan 0.000 0.271 193 P C -0.561 176.803 177.300 0.108 0.000 1.226 193 P CA -0.020 62.956 63.100 -0.207 0.000 0.765 193 P CB 0.778 32.266 31.700 -0.353 0.000 0.835 194 I N 3.870 124.453 120.570 0.021 0.000 2.410 194 I HA 0.231 4.396 4.170 -0.009 0.000 0.286 194 I C 0.736 176.841 176.117 -0.021 0.000 1.009 194 I CA -0.887 60.426 61.300 0.021 0.000 1.111 194 I CB 1.368 39.388 38.000 0.033 0.000 1.262 194 I HN 0.183 nan 8.210 nan 0.000 0.443 195 R N 4.693 125.175 120.500 -0.029 0.000 2.586 195 R HA 0.079 4.414 4.340 -0.009 0.000 0.346 195 R C 0.101 176.395 176.300 -0.010 0.000 1.044 195 R CA 0.153 56.239 56.100 -0.025 0.000 1.004 195 R CB -0.461 29.822 30.300 -0.029 0.000 0.968 195 R HN 0.550 nan 8.270 nan 0.000 0.438 213 A N 0.618 123.454 122.820 0.026 0.000 1.969 213 A HA 0.087 4.401 4.320 -0.009 0.000 0.218 213 A C 2.097 179.700 177.584 0.033 0.000 1.169 213 A CA 2.314 54.367 52.037 0.027 0.000 0.635 213 A CB -0.401 18.614 19.000 0.024 0.000 0.810 213 A HN 0.457 nan 8.150 nan 0.000 0.445 214 Q N -0.519 119.301 119.800 0.034 0.000 2.050 214 Q HA -0.125 4.209 4.340 -0.009 0.000 0.202 214 Q C 1.897 177.927 176.000 0.050 0.000 0.980 214 Q CA 1.808 57.635 55.803 0.040 0.000 0.840 214 Q CB -0.269 28.492 28.738 0.038 0.000 0.898 214 Q HN 0.641 nan 8.270 nan 0.000 0.424 215 I N 0.333 120.932 120.570 0.047 0.000 2.335 215 I HA -0.314 3.851 4.170 -0.009 0.000 0.251 215 I C 2.402 178.552 176.117 0.055 0.000 1.129 215 I CA 1.304 62.633 61.300 0.049 0.000 1.402 215 I CB 0.008 38.028 38.000 0.033 0.000 1.069 215 I HN 0.385 nan 8.210 nan 0.000 0.424 216 Q N -0.091 119.738 119.800 0.049 0.000 2.167 216 Q HA -0.233 4.101 4.340 -0.009 0.000 0.202 216 Q C 2.140 178.183 176.000 0.072 0.000 0.970 216 Q CA 1.349 57.184 55.803 0.055 0.000 0.855 216 Q CB -0.023 28.740 28.738 0.043 0.000 0.911 216 Q HN 0.449 nan 8.270 nan 0.000 0.438 217 L N 0.101 121.364 121.223 0.068 0.000 2.017 217 L HA -0.161 4.174 4.340 -0.009 0.000 0.208 217 L C 2.084 179.017 176.870 0.105 0.000 1.073 217 L CA 1.425 56.309 54.840 0.073 0.000 0.745 217 L CB -0.547 41.546 42.059 0.056 0.000 0.894 217 L HN 0.376 nan 8.230 nan 0.000 0.432 218 L N -0.505 120.795 121.223 0.127 0.000 1.955 218 L HA -0.288 4.047 4.340 -0.009 0.000 0.213 218 L C 2.404 179.450 176.870 0.294 0.000 1.072 218 L CA 2.031 56.994 54.840 0.206 0.000 0.755 218 L CB -0.515 41.670 42.059 0.210 0.000 0.888 218 L HN 0.342 nan 8.230 nan 0.000 0.432 219 E N -0.587 119.745 120.200 0.221 0.000 2.130 219 E HA -0.331 4.013 4.350 -0.009 0.000 0.196 219 E C 2.045 178.807 176.600 0.270 0.000 0.998 219 E CA 1.657 58.194 56.400 0.228 0.000 0.806 219 E CB -0.236 29.539 29.700 0.125 0.000 0.738 219 E HN 0.658 nan 8.360 nan 0.000 0.459 220 E N 0.290 120.605 120.200 0.191 0.000 2.031 220 E HA -0.160 4.185 4.350 -0.009 0.000 0.193 220 E C 2.264 178.967 176.600 0.172 0.000 0.994 220 E CA 1.264 57.758 56.400 0.158 0.000 0.800 220 E CB -0.252 29.510 29.700 0.103 0.000 0.752 220 E HN 0.270 nan 8.360 nan 0.000 0.447 221 G N 0.835 109.727 108.800 0.154 0.000 2.432 221 G HA2 -0.263 3.692 3.960 -0.009 0.000 0.219 221 G HA3 -0.263 3.692 3.960 -0.009 0.000 0.219 221 G C 1.248 176.208 174.900 0.099 0.000 1.135 221 G CA 0.488 45.643 45.100 0.092 0.000 0.767 221 G HN 0.383 nan 8.290 nan 0.000 0.550 222 W N 1.359 122.678 121.300 0.031 0.000 2.315 222 W HA -0.149 4.507 4.660 -0.007 0.000 0.323 222 W C 2.151 178.716 176.519 0.077 0.000 1.233 222 W CA 2.021 59.368 57.345 0.005 0.000 1.267 222 W CB -0.475 28.981 29.460 -0.007 0.000 1.160 222 W HN 0.330 nan 8.180 nan 0.000 0.474 223 D N -0.378 120.280 120.400 0.430 0.000 2.144 223 D HA -0.221 4.414 4.640 -0.009 0.000 0.199 223 D C 2.114 178.521 176.300 0.177 0.000 0.984 223 D CA 1.672 55.874 54.000 0.337 0.000 0.834 223 D CB -0.385 40.579 40.800 0.274 0.000 0.955 223 D HN 0.210 nan 8.370 nan 0.000 0.465 224 Q N -0.670 119.200 119.800 0.117 0.000 2.083 224 Q HA -0.027 4.308 4.340 -0.009 0.000 0.198 224 Q C 2.317 178.319 176.000 0.004 0.000 0.969 224 Q CA 0.853 56.687 55.803 0.053 0.000 0.838 224 Q CB 0.134 28.894 28.738 0.037 0.000 0.900 224 Q HN 0.157 nan 8.270 nan 0.000 0.436 225 R N -0.064 120.409 120.500 -0.044 0.000 2.090 225 R HA 0.082 4.417 4.340 -0.009 0.000 0.228 225 R C 0.361 176.592 176.300 -0.114 0.000 1.110 225 R CA 0.525 56.549 56.100 -0.126 0.000 0.973 225 R CB -0.070 30.078 30.300 -0.253 0.000 0.869 225 R HN 0.095 nan 8.270 nan 0.000 0.440 226 A N 1.992 124.774 122.820 -0.063 0.000 2.540 226 A HA 0.067 4.381 4.320 -0.009 0.000 0.264 226 A C -1.787 175.817 177.584 0.033 0.000 1.080 226 A CA -0.908 51.137 52.037 0.013 0.000 0.776 226 A CB 0.069 19.177 19.000 0.180 0.000 1.011 226 A HN 0.107 nan 8.150 nan 0.000 0.514 227 P HA -0.164 nan 4.420 nan 0.000 0.218 227 P C 0.910 178.234 177.300 0.040 0.000 1.148 227 P CA 1.355 64.459 63.100 0.007 0.000 0.822 227 P CB -0.076 31.614 31.700 -0.016 0.000 0.784 228 I N -5.483 115.131 120.570 0.073 0.000 3.861 228 I HA 0.495 4.659 4.170 -0.009 0.000 0.329 228 I C 0.812 177.007 176.117 0.130 0.000 1.321 228 I CA -0.243 61.111 61.300 0.091 0.000 1.126 228 I CB -0.672 37.385 38.000 0.094 0.000 1.018 228 I HN -0.058 nan 8.210 nan 0.000 0.407 229 G N 0.523 109.416 108.800 0.156 0.000 2.829 229 G HA2 -0.251 3.704 3.960 -0.009 0.000 0.628 229 G HA3 -0.251 3.704 3.960 -0.009 0.000 0.628 229 G C -1.173 173.948 174.900 0.367 0.000 1.412 229 G CA -0.180 45.040 45.100 0.201 0.000 0.864 229 G HN 0.593 nan 8.290 nan 0.000 0.544 230 W N 1.764 123.131 121.300 0.113 0.000 3.216 230 W HA 0.492 5.154 4.660 0.003 0.000 0.335 230 W C -1.043 175.528 176.519 0.085 0.000 1.077 230 W CA -0.864 56.564 57.345 0.137 0.000 1.252 230 W CB 1.843 31.468 29.460 0.274 0.000 1.312 230 W HN 0.683 nan 8.180 nan 0.000 0.446 231 N N 5.846 124.196 118.700 -0.584 0.000 2.485 231 N HA 0.130 4.864 4.740 -0.009 0.000 0.243 231 N C 1.138 176.246 175.510 -0.670 0.000 0.987 231 N CA -0.268 52.511 53.050 -0.452 0.000 0.940 231 N CB 0.966 39.269 38.487 -0.306 0.000 1.122 231 N HN 0.568 nan 8.380 nan 0.000 0.509 232 M N 1.939 121.305 119.600 -0.390 0.000 2.374 232 M HA 0.004 4.479 4.480 -0.009 0.000 0.264 232 M C 0.608 176.794 176.300 -0.191 0.000 1.067 232 M CA 1.264 56.418 55.300 -0.243 0.000 1.103 232 M CB -0.128 32.458 32.600 -0.024 0.000 1.402 232 M HN 0.175 nan 8.290 nan 0.000 0.444 233 K N 0.615 120.909 120.400 -0.176 0.000 2.432 233 K HA 0.015 4.330 4.320 -0.009 0.000 0.196 233 K C -0.130 176.368 176.600 -0.171 0.000 1.038 233 K CA 0.432 56.640 56.287 -0.132 0.000 0.986 233 K CB -0.036 32.410 32.500 -0.089 0.000 0.782 233 K HN 0.295 nan 8.250 nan 0.000 0.485 234 D N 0.052 120.296 120.400 -0.260 0.000 2.427 234 D HA 0.228 4.862 4.640 -0.009 0.000 0.226 234 D C 0.155 176.255 176.300 -0.335 0.000 1.076 234 D CA -0.367 53.469 54.000 -0.273 0.000 0.849 234 D CB 1.417 42.064 40.800 -0.255 0.000 1.052 234 D HN 0.065 nan 8.370 nan 0.000 0.515 235 A N 2.775 125.362 122.820 -0.388 0.000 2.169 235 A HA -0.004 4.310 4.320 -0.009 0.000 0.212 235 A C 1.868 179.290 177.584 -0.269 0.000 1.153 235 A CA 0.761 52.572 52.037 -0.377 0.000 0.756 235 A CB -0.195 18.458 19.000 -0.578 0.000 0.813 235 A HN 0.574 nan 8.150 nan 0.000 0.471 236 T N 1.200 115.610 114.554 -0.240 0.000 2.746 236 T HA -0.079 4.265 4.350 -0.009 0.000 0.267 236 T C -0.251 174.432 174.700 -0.028 0.000 1.039 236 T CA 1.696 63.745 62.100 -0.084 0.000 1.142 236 T CB -1.205 67.638 68.868 -0.043 0.000 0.866 236 T HN 0.377 nan 8.240 nan 0.000 0.444 237 P HA -0.052 nan 4.420 nan 0.000 0.216 237 P C 1.624 178.976 177.300 0.086 0.000 1.150 237 P CA 0.628 63.742 63.100 0.024 0.000 0.843 237 P CB -0.217 31.485 31.700 0.003 0.000 0.787 238 V N -0.011 119.960 119.914 0.095 0.000 2.323 238 V HA -0.216 3.899 4.120 -0.009 0.000 0.244 238 V C 2.482 178.634 176.094 0.098 0.000 1.041 238 V CA 2.084 64.465 62.300 0.134 0.000 1.025 238 V CB -1.754 30.163 31.823 0.155 0.000 0.656 238 V HN 0.093 nan 8.190 nan 0.000 0.451 239 A N -0.083 122.784 122.820 0.078 0.000 1.917 239 A HA -0.318 3.997 4.320 -0.009 0.000 0.219 239 A C 2.284 179.912 177.584 0.073 0.000 1.182 239 A CA 2.422 54.510 52.037 0.084 0.000 0.633 239 A CB -0.522 18.538 19.000 0.100 0.000 0.819 239 A HN 0.545 nan 8.150 nan 0.000 0.448 240 K N -1.070 119.369 120.400 0.065 0.000 2.026 240 K HA -0.107 4.208 4.320 -0.009 0.000 0.208 240 K C 2.169 178.813 176.600 0.073 0.000 1.048 240 K CA 1.857 58.182 56.287 0.062 0.000 0.929 240 K CB -0.441 32.091 32.500 0.053 0.000 0.713 240 K HN 0.529 nan 8.250 nan 0.000 0.439 241 T N 0.860 115.464 114.554 0.083 0.000 2.699 241 T HA -0.146 4.199 4.350 -0.009 0.000 0.268 241 T C 1.953 176.701 174.700 0.080 0.000 1.036 241 T CA 1.456 63.608 62.100 0.087 0.000 1.147 241 T CB -0.293 68.635 68.868 0.099 0.000 0.862 241 T HN -0.047 nan 8.240 nan 0.000 0.446 242 V N 0.821 120.782 119.914 0.078 0.000 2.343 242 V HA -0.194 3.921 4.120 -0.009 0.000 0.247 242 V C 2.804 178.942 176.094 0.072 0.000 1.051 242 V CA 1.333 63.678 62.300 0.074 0.000 1.036 242 V CB -0.770 31.100 31.823 0.078 0.000 0.654 242 V HN 0.611 nan 8.190 nan 0.000 0.451 243 C N 0.130 119.473 119.300 0.071 0.000 2.432 243 C HA 0.022 4.476 4.460 -0.009 0.000 0.280 243 C C 3.045 178.089 174.990 0.089 0.000 1.353 243 C CA 0.437 59.498 59.018 0.070 0.000 1.766 243 C CB -1.334 26.444 27.740 0.063 0.000 1.924 243 C HN 0.629 nan 8.230 nan 0.000 0.509 244 A N 0.472 123.350 122.820 0.097 0.000 1.908 244 A HA -0.108 4.207 4.320 -0.009 0.000 0.218 244 A C 2.023 179.678 177.584 0.118 0.000 1.181 244 A CA 1.444 53.555 52.037 0.123 0.000 0.627 244 A CB -0.506 18.561 19.000 0.111 0.000 0.818 244 A HN 0.458 nan 8.150 nan 0.000 0.445 245 L N -0.674 120.603 121.223 0.090 0.000 2.217 245 L HA -0.001 4.334 4.340 -0.009 0.000 0.211 245 L C 2.333 179.240 176.870 0.062 0.000 1.107 245 L CA 1.232 56.117 54.840 0.074 0.000 0.783 245 L CB -1.247 40.850 42.059 0.064 0.000 0.919 245 L HN 0.387 nan 8.230 nan 0.000 0.442 246 L N -0.823 120.437 121.223 0.062 0.000 2.291 246 L HA -0.069 4.266 4.340 -0.009 0.000 0.214 246 L C 1.833 178.724 176.870 0.036 0.000 1.120 246 L CA 0.132 54.999 54.840 0.046 0.000 0.799 246 L CB -0.223 41.863 42.059 0.045 0.000 0.925 246 L HN 0.303 nan 8.230 nan 0.000 0.446 247 S N -1.357 114.378 115.700 0.058 0.000 2.632 247 S HA 0.067 4.531 4.470 -0.009 0.000 0.267 247 S C 0.566 175.145 174.600 -0.035 0.000 1.193 247 S CA -0.477 57.748 58.200 0.042 0.000 1.003 247 S CB 0.725 64.018 63.200 0.156 0.000 1.073 247 S HN 0.087 nan 8.310 nan 0.000 0.553 248 D N -0.891 119.393 120.400 -0.193 0.000 2.402 248 D HA 0.192 4.827 4.640 -0.009 0.000 0.216 248 D C -0.019 176.001 176.300 -0.467 0.000 1.128 248 D CA 0.142 53.940 54.000 -0.337 0.000 0.833 248 D CB -0.130 40.402 40.800 -0.448 0.000 0.971 248 D HN 0.651 nan 8.370 nan 0.000 0.503 249 W N 0.328 121.641 121.300 0.020 0.000 3.290 249 W HA 0.296 4.949 4.660 -0.012 0.000 0.287 249 W C 0.617 177.150 176.519 0.023 0.000 1.288 249 W CA -0.105 57.253 57.345 0.021 0.000 1.725 249 W CB 0.588 30.061 29.460 0.021 0.000 1.103 249 W HN -0.170 nan 8.180 nan 0.000 0.670 250 L N 2.001 123.313 121.223 0.148 0.000 2.725 250 L HA 0.225 4.559 4.340 -0.009 0.000 0.270 250 L C -1.567 175.334 176.870 0.051 0.000 1.422 250 L CA -0.930 53.975 54.840 0.109 0.000 0.770 250 L CB 1.061 43.185 42.059 0.108 0.000 1.081 250 L HN -0.255 nan 8.230 nan 0.000 0.527 251 P HA 0.064 nan 4.420 nan 0.000 0.245 251 P C 0.798 178.104 177.300 0.010 0.000 1.206 251 P CA 0.397 63.495 63.100 -0.003 0.000 0.781 251 P CB 0.645 32.321 31.700 -0.039 0.000 0.994 252 A N -0.838 121.997 122.820 0.025 0.000 2.594 252 A HA 0.311 4.626 4.320 -0.009 0.000 0.287 252 A C 0.504 178.105 177.584 0.028 0.000 1.227 252 A CA -0.006 52.045 52.037 0.023 0.000 0.952 252 A CB -0.346 18.668 19.000 0.025 0.000 1.161 252 A HN 0.124 nan 8.150 nan 0.000 0.524 253 T N -0.122 114.452 114.554 0.033 0.000 2.791 253 T HA 0.593 4.937 4.350 -0.009 0.000 0.288 253 T C -0.657 174.062 174.700 0.032 0.000 0.999 253 T CA 0.021 62.142 62.100 0.035 0.000 0.952 253 T CB 0.857 69.752 68.868 0.045 0.000 0.938 253 T HN 0.243 nan 8.240 nan 0.000 0.444 254 T N 2.223 116.793 114.554 0.026 0.000 2.821 254 T HA 0.577 4.921 4.350 -0.009 0.000 0.306 254 T C 0.822 175.534 174.700 0.018 0.000 1.313 254 T CA 0.649 62.765 62.100 0.027 0.000 1.012 254 T CB 0.850 69.735 68.868 0.028 0.000 1.298 254 T HN 1.372 nan 8.240 nan 0.000 0.502 255 G N 2.041 110.854 108.800 0.022 0.000 2.187 255 G HA2 -0.170 3.785 3.960 -0.009 0.000 0.261 255 G HA3 -0.170 3.785 3.960 -0.009 0.000 0.261 255 G C -0.087 174.813 174.900 -0.000 0.000 1.000 255 G CA 0.769 45.873 45.100 0.007 0.000 0.718 255 G HN 0.778 nan 8.290 nan 0.000 0.519 256 D N -0.760 119.641 120.400 0.002 0.000 2.449 256 D HA 0.732 5.366 4.640 -0.009 0.000 0.250 256 D C 0.279 176.556 176.300 -0.039 0.000 1.050 256 D CA -0.560 53.439 54.000 -0.001 0.000 1.024 256 D CB 1.290 42.102 40.800 0.019 0.000 1.218 256 D HN 0.127 nan 8.370 nan 0.000 0.566 257 I N 1.629 122.171 120.570 -0.048 0.000 2.447 257 I HA 0.310 4.475 4.170 -0.009 0.000 0.287 257 I C -0.615 175.390 176.117 -0.186 0.000 1.023 257 I CA -0.698 60.489 61.300 -0.188 0.000 1.083 257 I CB 1.793 39.601 38.000 -0.320 0.000 1.245 257 I HN 0.130 nan 8.210 nan 0.000 0.434 258 I N 6.451 126.897 120.570 -0.207 0.000 2.336 258 I HA 0.237 4.402 4.170 -0.009 0.000 0.292 258 I C -0.746 175.223 176.117 -0.247 0.000 0.991 258 I CA -0.255 60.987 61.300 -0.096 0.000 1.227 258 I CB 0.635 38.641 38.000 0.010 0.000 1.366 258 I HN 0.273 nan 8.210 nan 0.000 0.466 259 Y N 5.239 125.523 120.300 -0.026 0.000 2.425 259 Y HA 0.554 5.101 4.550 -0.005 0.000 0.347 259 Y C 0.589 176.511 175.900 0.036 0.000 0.976 259 Y CA -0.789 57.273 58.100 -0.063 0.000 1.190 259 Y CB 0.962 39.304 38.460 -0.196 0.000 1.136 259 Y HN 0.611 nan 8.280 nan 0.000 0.517 260 A N 3.091 125.989 122.820 0.131 0.000 2.969 260 A HA 0.336 4.651 4.320 -0.009 0.000 0.328 260 A C 0.007 177.659 177.584 0.114 0.000 1.355 260 A CA -0.507 51.648 52.037 0.195 0.000 1.018 260 A CB -0.525 18.605 19.000 0.217 0.000 1.159 260 A HN 0.755 nan 8.150 nan 0.000 0.505 261 D N 0.011 120.415 120.400 0.008 0.000 2.582 261 D HA 0.224 4.859 4.640 -0.009 0.000 0.246 261 D C 0.924 177.081 176.300 -0.238 0.000 1.334 261 D CA 0.446 54.220 54.000 -0.377 0.000 0.805 261 D CB -0.390 40.458 40.800 0.081 0.000 1.087 261 D HN 0.967 nan 8.370 nan 0.000 0.499 262 G N 0.338 109.243 108.800 0.175 0.000 2.162 262 G HA2 -0.129 3.825 3.960 -0.009 0.000 0.260 262 G HA3 -0.129 3.825 3.960 -0.009 0.000 0.260 262 G C 1.257 176.239 174.900 0.136 0.000 0.976 262 G CA 0.599 45.895 45.100 0.327 0.000 0.655 262 G HN 1.434 nan 8.290 nan 0.000 0.533 263 G N -1.164 107.681 108.800 0.076 0.000 2.159 263 G HA2 0.089 4.044 3.960 -0.009 0.000 0.256 263 G HA3 0.089 4.044 3.960 -0.009 0.000 0.256 263 G C 1.673 176.475 174.900 -0.163 0.000 0.977 263 G CA 1.305 46.390 45.100 -0.025 0.000 0.652 263 G HN 2.069 nan 8.290 nan 0.000 0.531 264 A N 0.685 123.374 122.820 -0.219 0.000 1.908 264 A HA 0.005 4.320 4.320 -0.009 0.000 0.218 264 A C 1.841 179.135 177.584 -0.482 0.000 1.181 264 A CA 2.397 54.153 52.037 -0.468 0.000 0.627 264 A CB -0.881 17.523 19.000 -0.992 0.000 0.818 264 A HN 1.726 nan 8.150 nan 0.000 0.445 265 H N -0.796 117.976 119.070 -0.496 0.000 2.543 265 H HA -0.023 4.511 4.556 -0.037 0.000 0.286 265 H C 1.516 176.628 175.328 -0.361 0.000 1.037 265 H CA 1.724 57.503 56.048 -0.447 0.000 1.250 265 H CB -0.543 28.967 29.762 -0.420 0.000 1.373 265 H HN 0.444 nan 8.280 nan 0.000 0.580 266 T N -2.574 111.511 114.554 -0.782 0.000 3.107 266 T HA 0.104 4.448 4.350 -0.009 0.000 0.249 266 T C 0.346 174.830 174.700 -0.360 0.000 1.096 266 T CA -0.499 61.225 62.100 -0.628 0.000 1.012 266 T CB 0.160 68.697 68.868 -0.551 0.000 0.977 266 T HN 0.257 nan 8.240 nan 0.000 0.527 267 Q N 0.698 120.305 119.800 -0.321 0.000 2.304 267 Q HA 0.429 4.764 4.340 -0.009 0.000 0.270 267 Q C 0.154 176.023 176.000 -0.219 0.000 1.035 267 Q CA -0.667 54.996 55.803 -0.232 0.000 0.781 267 Q CB 2.343 30.959 28.738 -0.202 0.000 1.261 267 Q HN 0.155 nan 8.270 nan 0.000 0.444 268 L N 2.356 123.477 121.223 -0.169 0.000 2.049 268 L HA 0.177 4.511 4.340 -0.009 0.000 0.203 268 L C 0.031 176.824 176.870 -0.129 0.000 1.074 268 L CA 1.825 56.578 54.840 -0.145 0.000 0.749 268 L CB 0.216 42.207 42.059 -0.113 0.000 0.907 268 L HN 0.490 nan 8.230 nan 0.000 0.439 269 L N 0.000 121.158 121.223 -0.108 0.000 2.949 269 L HA 0.000 4.335 4.340 -0.009 0.000 0.249 269 L CA 0.000 54.788 54.840 -0.086 0.000 0.813 269 L CB 0.000 42.020 42.059 -0.065 0.000 0.961 269 L HN 0.000 nan 8.230 nan 0.000 0.502